# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_publ_contact_author_name        'Kirpal Bisht'
_publ_contact_author_email       KBISHT@CAS.USF.EDU
_publ_contact_author_address     
;Dept of Chemistry,
Univ. Of South Florida,
Tampa,
Florida,
USA
;

_publ_section_title              
'Synthesis of Resorcin[4]arene Cavitands by Ring Closing Metathesis'
loop_
_publ_author_name
'Kirpal Bisht'
'Frank R. Fronczek'
'Kirankirti Muppalla'
'Sumedh N. Parulekar'
# END OF CIF

#===END

data_Compound_11
_database_code_depnum_ccdc_archive 'CCDC 654498'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'Tetramethyltetraphenyltetraallyloxy) Calix(4) Resorcinarene'
_chemical_melting_point          ?
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C80 H80 O8'
_chemical_formula_sum            'C80 H80 O8'
_chemical_formula_weight         1169.44

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_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_cell_setting           Triclinic

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

_cell_length_a                   12.360(2)
_cell_length_b                   13.691(3)
_cell_length_c                   19.796(4)
_cell_angle_alpha                103.132(12)
_cell_angle_beta                 92.301(11)
_cell_angle_gamma                101.094(11)
_cell_volume                     3189.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    6984
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.5

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2
_diffrn_reflns_number            24759
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         22.5
_reflns_number_total             8240
_reflns_number_gt                5669
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 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^)+(0.0569P)^2^+5.4051P] 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         8240
_refine_ls_number_parameters     790
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.071
_refine_ls_wR_factor_ref         0.171
_refine_ls_wR_factor_gt          0.152
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_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
O1 O 0.5952(2) 0.44928(18) 0.06023(13) 0.0248(6) Uani 1 1 d . . .
O2 O 0.7653(2) 0.8043(2) 0.10350(14) 0.0331(7) Uani 1 1 d . . .
O3 O 0.8293(2) 1.0469(2) 0.30023(14) 0.0333(7) Uani 1 1 d . . .
O4 O 0.4760(2) 1.12682(19) 0.35211(14) 0.0340(7) Uani 1 1 d . . .
O5 O 0.4208(2) 0.8945(2) 0.43104(15) 0.0539(9) Uani 1 1 d . . .
O6 O 0.2429(2) 0.5375(2) 0.37268(14) 0.0360(7) Uani 1 1 d . . .
O7 O 0.0917(2) 0.33177(19) 0.18117(13) 0.0287(7) Uani 1 1 d . . .
O8 O 0.4522(2) 0.25215(19) 0.15969(14) 0.0295(7) Uani 1 1 d . . .
C1 C 0.6071(3) 0.5549(3) 0.17655(19) 0.0192(9) Uani 1 1 d . . .
C2 C 0.6253(3) 0.5459(3) 0.10695(19) 0.0202(9) Uani 1 1 d . . .
C3 C 0.6721(3) 0.6291(3) 0.08065(19) 0.0228(9) Uani 1 1 d . . .
C4 C 0.7055(3) 0.7234(3) 0.12801(19) 0.0209(9) Uani 1 1 d . . .
C5 C 0.6911(3) 0.7375(3) 0.19871(19) 0.0202(9) Uani 1 1 d . . .
C6 C 0.6397(3) 0.6516(3) 0.2209(2) 0.0214(9) Uani 1 1 d . . .
H6 H 0.6264 0.6598 0.2685 0.026 Uiso 1 1 calc R . .
C7 C 0.7445(3) 0.8380(3) 0.25043(19) 0.0249(9) Uani 1 1 d . A .
H7 H 0.8026 0.8739 0.2256 0.030 Uiso 1 1 calc R . .
C8 C 0.6681(3) 0.9129(3) 0.27336(19) 0.0249(9) Uani 1 1 d . . .
C9 C 0.7154(3) 1.0169(3) 0.2978(2) 0.0260(10) Uani 1 1 d . A .
C10 C 0.6522(3) 1.0906(3) 0.32059(19) 0.0266(10) Uani 1 1 d . . .
C11 C 0.5386(3) 1.0566(3) 0.3209(2) 0.0268(10) Uani 1 1 d . A .
C12 C 0.4871(3) 0.9530(3) 0.2972(2) 0.0309(10) Uani 1 1 d . . .
C13 C 0.5538(3) 0.8833(3) 0.2731(2) 0.0282(10) Uani 1 1 d . A .
H13 H 0.5200 0.8130 0.2558 0.034 Uiso 1 1 calc R . .
C14 C 0.3629(3) 0.9199(3) 0.2980(2) 0.0357(11) Uani 1 1 d . A .
H14 H 0.3404 0.9716 0.3362 0.043 Uiso 1 1 calc R . .
C15 C 0.3311(3) 0.8169(3) 0.3170(2) 0.0277(10) Uani 1 1 d . . .
C16 C 0.3601(3) 0.8074(3) 0.3839(2) 0.0382(12) Uani 1 1 d . A .
C17 C 0.3354(3) 0.7149(4) 0.4031(2) 0.0382(11) Uani 1 1 d . . .
C18 C 0.2728(3) 0.6310(3) 0.3548(2) 0.0305(10) Uani 1 1 d . A .
C19 C 0.2412(3) 0.6360(3) 0.28719(19) 0.0226(9) Uani 1 1 d . . .
C20 C 0.2728(3) 0.7287(3) 0.2696(2) 0.0244(9) Uani 1 1 d . A .
H20 H 0.2541 0.7328 0.2234 0.029 Uiso 1 1 calc R . .
C21 C 0.1767(3) 0.5400(3) 0.23620(19) 0.0215(9) Uani 1 1 d . A .
H21 H 0.1253 0.5031 0.2642 0.026 Uiso 1 1 calc R . .
C22 C 0.2520(3) 0.4671(3) 0.20690(18) 0.0193(9) Uani 1 1 d . . .
C23 C 0.2065(3) 0.3631(3) 0.18217(19) 0.0227(9) Uani 1 1 d . A .
C24 C 0.2702(3) 0.2895(3) 0.16468(19) 0.0241(9) Uani 1 1 d . . .
C25 C 0.3851(3) 0.3245(3) 0.17084(19) 0.0222(9) Uani 1 1 d . A .
C26 C 0.4353(3) 0.4280(3) 0.19241(18) 0.0194(9) Uani 1 1 d . . .
C27 C 0.3658(3) 0.4977(3) 0.21008(18) 0.0184(9) Uani 1 1 d . A .
H27 H 0.3980 0.5687 0.2248 0.022 Uiso 1 1 calc R . .
C28 C 0.5609(3) 0.4600(3) 0.2032(2) 0.0227(9) Uani 1 1 d . A .
H28 H 0.5899 0.4024 0.1742 0.027 Uiso 1 1 calc R . .
C29 C 0.6865(3) 0.6157(3) 0.00361(19) 0.0280(10) Uani 1 1 d . . .
H29A H 0.7237 0.6812 -0.0050 0.042 Uiso 1 1 calc R . .
H29B H 0.6137 0.5932 -0.0229 0.042 Uiso 1 1 calc R . .
H29C H 0.7312 0.5641 -0.0111 0.042 Uiso 1 1 calc R . .
C30 C 0.7057(4) 1.2027(3) 0.3453(2) 0.0380(11) Uani 1 1 d . A .
H30A H 0.7158 1.2331 0.3051 0.057 Uiso 1 1 calc R . .
H30B H 0.7779 1.2098 0.3704 0.057 Uiso 1 1 calc R . .
H30C H 0.6582 1.2379 0.3764 0.057 Uiso 1 1 calc R . .
C31 C 0.3764(4) 0.7014(5) 0.4728(2) 0.0714(18) Uani 1 1 d . A .
H31A H 0.4413 0.7556 0.4926 0.107 Uiso 1 1 calc R . .
H31B H 0.3967 0.6343 0.4665 0.107 Uiso 1 1 calc R . .
H31C H 0.3177 0.7054 0.5046 0.107 Uiso 1 1 calc R . .
C32 C 0.2192(3) 0.1765(3) 0.1456(2) 0.0366(11) Uani 1 1 d . A .
H32A H 0.1497 0.1645 0.1674 0.055 Uiso 1 1 calc R . .
H32B H 0.2704 0.1387 0.1621 0.055 Uiso 1 1 calc R . .
H32C H 0.2045 0.1529 0.0949 0.055 Uiso 1 1 calc R . .
C33 C 0.8062(3) 0.8157(3) 0.3117(2) 0.0319(10) Uani 1 1 d . . .
C34 C 0.9142(4) 0.8001(3) 0.3045(2) 0.0417(12) Uani 1 1 d . A .
H34 H 0.9474 0.8063 0.2628 0.050 Uiso 1 1 calc R . .
C35 C 0.9734(4) 0.7761(4) 0.3568(3) 0.0531(14) Uani 1 1 d . . .
H35 H 1.0469 0.7664 0.3515 0.064 Uiso 1 1 calc R A .
C36 C 0.9245(5) 0.7666(4) 0.4163(3) 0.0626(16) Uani 1 1 d . A .
H36 H 0.9646 0.7494 0.4524 0.075 Uiso 1 1 calc R . .
C37 C 0.8186(5) 0.7814(4) 0.4252(3) 0.0630(16) Uani 1 1 d . . .
H37 H 0.7862 0.7744 0.4670 0.076 Uiso 1 1 calc R A .
C38 C 0.7580(4) 0.8070(3) 0.3720(2) 0.0465(13) Uani 1 1 d . A .
H38 H 0.6850 0.8180 0.3778 0.056 Uiso 1 1 calc R . .
C39 C 0.2975(3) 0.9213(3) 0.2315(3) 0.0390(12) Uani 1 1 d . . .
C40 C 0.3452(4) 0.9253(3) 0.1699(3) 0.0433(13) Uani 1 1 d . A .
H40 H 0.4228 0.9304 0.1689 0.052 Uiso 1 1 calc R . .
C41 C 0.2815(4) 0.9221(3) 0.1093(3) 0.0494(14) Uani 1 1 d . . .
H41 H 0.3156 0.9255 0.0675 0.059 Uiso 1 1 calc R A .
C42 C 0.1687(5) 0.9139(3) 0.1105(4) 0.0624(17) Uani 1 1 d . A .
H42 H 0.1247 0.9098 0.0691 0.075 Uiso 1 1 calc R . .
C43 C 0.1199(4) 0.9118(4) 0.1712(4) 0.0703(19) Uani 1 1 d . . .
H43 H 0.0423 0.9073 0.1719 0.084 Uiso 1 1 calc R A .
C44 C 0.1839(4) 0.9163(3) 0.2318(3) 0.0559(15) Uani 1 1 d . A .
H44 H 0.1496 0.9159 0.2738 0.067 Uiso 1 1 calc R . .
C45 C 0.1034(3) 0.5654(3) 0.18215(19) 0.0207(9) Uani 1 1 d . . .
C46 C -0.0017(3) 0.5801(3) 0.1987(2) 0.0281(10) Uani 1 1 d . A .
H46 H -0.0265 0.5711 0.2421 0.034 Uiso 1 1 calc R . .
C47 C -0.0704(3) 0.6077(3) 0.1525(2) 0.0348(11) Uani 1 1 d . . .
H47 H -0.1417 0.6178 0.1646 0.042 Uiso 1 1 calc R A .
C48 C -0.0358(3) 0.6205(3) 0.0892(2) 0.0333(11) Uani 1 1 d . A .
H48 H -0.0826 0.6400 0.0576 0.040 Uiso 1 1 calc R . .
C49 C 0.0675(3) 0.6047(3) 0.0721(2) 0.0311(10) Uani 1 1 d . . .
H49 H 0.0915 0.6128 0.0284 0.037 Uiso 1 1 calc R A .
C50 C 0.1366(3) 0.5771(3) 0.1181(2) 0.0273(10) Uani 1 1 d . A .
H50 H 0.2075 0.5662 0.1056 0.033 Uiso 1 1 calc R . .
C51 C 0.6068(3) 0.4718(3) 0.2783(2) 0.0269(10) Uani 1 1 d . . .
C52 C 0.7176(3) 0.4696(3) 0.2907(2) 0.0384(11) Uani 1 1 d . A .
H52 H 0.7618 0.4588 0.2526 0.046 Uiso 1 1 calc R . .
C53 C 0.7645(4) 0.4828(3) 0.3577(3) 0.0487(13) Uani 1 1 d . . .
H53 H 0.8405 0.4813 0.3652 0.058 Uiso 1 1 calc R A .
C54 C 0.7025(4) 0.4979(4) 0.4127(3) 0.0538(14) Uani 1 1 d . A .
H54 H 0.7349 0.5076 0.4587 0.065 Uiso 1 1 calc R . .
C55 C 0.5931(4) 0.4992(4) 0.4015(2) 0.0587(15) Uani 1 1 d . . .
H55 H 0.5492 0.5089 0.4398 0.070 Uiso 1 1 calc R A .
C56 C 0.5452(4) 0.4861(4) 0.3340(2) 0.0463(13) Uani 1 1 d . A .
H56 H 0.4690 0.4872 0.3269 0.056 Uiso 1 1 calc R . .
C57 C 0.6855(3) 0.3953(3) 0.0493(2) 0.0294(10) Uani 1 1 d . . .
H57A H 0.6928 0.3599 0.0871 0.035 Uiso 1 1 calc R . .
H57B H 0.7557 0.4449 0.0504 0.035 Uiso 1 1 calc R . .
C58 C 0.6644(3) 0.3195(3) -0.0186(2) 0.0296(10) Uani 1 1 d . . .
H58 H 0.7104 0.2706 -0.0269 0.036 Uiso 1 1 calc R . .
C59 C 0.5886(3) 0.3132(3) -0.0683(2) 0.0349(11) Uani 1 1 d . . .
H59A H 0.5405 0.3603 -0.0625 0.042 Uiso 1 1 calc R . .
H59B H 0.5816 0.2614 -0.1103 0.042 Uiso 1 1 calc R . .
C60 C 0.7030(4) 0.8748(3) 0.0904(2) 0.0438(12) Uani 1 1 d . . .
H60A H 0.6742 0.9076 0.1339 0.053 Uiso 1 1 calc R . .
H60B H 0.6393 0.8390 0.0560 0.053 Uiso 1 1 calc R . .
C61 C 0.7758(6) 0.9541(4) 0.0627(3) 0.081(2) Uani 1 1 d . . .
H61 H 0.7411 1.0033 0.0486 0.097 Uiso 1 1 calc R . .
C62 C 0.8782(5) 0.9634(5) 0.0558(3) 0.085(2) Uani 1 1 d . . .
H62A H 0.9173 0.9164 0.0690 0.102 Uiso 1 1 calc R . .
H62B H 0.9161 1.0175 0.0374 0.102 Uiso 1 1 calc R . .
C63A C 0.8948(6) 1.0648(6) 0.3604(4) 0.037(3) Uiso 0.512(8) 1 d PD A 1
H63A H 0.8915 0.9993 0.3742 0.044 Uiso 0.512(8) 1 calc PR A 1
H63B H 0.8652 1.1113 0.3976 0.044 Uiso 0.512(8) 1 calc PR A 1
C64A C 1.0138(7) 1.1115(7) 0.3547(5) 0.043(3) Uiso 0.512(8) 1 d PD A 1
H64A H 1.0679 1.1229 0.3927 0.051 Uiso 0.512(8) 1 calc PR A 1
C65A C 1.0412(13) 1.1360(10) 0.2971(7) 0.075(4) Uiso 0.512(8) 1 d PD A 1
H65A H 0.9865 1.1244 0.2594 0.090 Uiso 0.512(8) 1 calc PR A 1
H65B H 1.1159 1.1656 0.2927 0.090 Uiso 0.512(8) 1 calc PR A 1
C63B C 0.8771(7) 1.0977(7) 0.2553(4) 0.034(3) Uiso 0.488(8) 1 d PD A 2
H63C H 0.8411 1.1560 0.2541 0.041 Uiso 0.488(8) 1 calc PR A 2
H63D H 0.8651 1.0514 0.2081 0.041 Uiso 0.488(8) 1 calc PR A 2
C64B C 0.9990(9) 1.1375(9) 0.2737(6) 0.062(4) Uiso 0.488(8) 1 d PD A 2
H64B H 1.0389 1.1851 0.2508 0.075 Uiso 0.488(8) 1 calc PR A 2
C65B C 1.0502(10) 1.1063(9) 0.3216(7) 0.060(4) Uiso 0.488(8) 1 d PD A 2
H65C H 1.0100 1.0587 0.3444 0.073 Uiso 0.488(8) 1 calc PR A 2
H65D H 1.1274 1.1314 0.3335 0.073 Uiso 0.488(8) 1 calc PR A 2
C66 C 0.4342(4) 1.1818(3) 0.3068(2) 0.0381(11) Uani 1 1 d . . .
H66A H 0.3910 1.1324 0.2657 0.046 Uiso 1 1 calc R . .
H66B H 0.4970 1.2241 0.2902 0.046 Uiso 1 1 calc R . .
C67 C 0.3627(4) 1.2488(4) 0.3429(3) 0.0504(13) Uani 1 1 d . . .
H67 H 0.3278 1.2846 0.3155 0.061 Uiso 1 1 calc R . .
C68 C 0.3433(4) 1.2634(5) 0.4060(3) 0.0697(17) Uani 1 1 d . . .
H68A H 0.3761 1.2296 0.4357 0.084 Uiso 1 1 calc R . .
H68B H 0.2959 1.3083 0.4239 0.084 Uiso 1 1 calc R . .
C69A C 0.3610(6) 0.9284(5) 0.4925(4) 0.0428(17) Uiso 0.683(5) 1 d PD B 3
H69A H 0.3179 0.8683 0.5063 0.051 Uiso 0.683(5) 1 calc PR B 3
H69B H 0.4139 0.9695 0.5322 0.051 Uiso 0.683(5) 1 calc PR B 3
C70A C 0.2889(7) 0.9887(6) 0.4726(4) 0.066(2) Uiso 0.683(5) 1 d PD B 3
H70A H 0.3234 1.0503 0.4609 0.079 Uiso 0.683(5) 1 calc PR B 3
C71A C 0.1851(7) 0.9697(7) 0.4688(5) 0.079(2) Uiso 0.683(5) 1 d PD B 3
H71A H 0.1463 0.9092 0.4799 0.095 Uiso 0.683(5) 1 calc PR B 3
H71B H 0.1454 1.0157 0.4548 0.095 Uiso 0.683(5) 1 calc PR B 3
C69B C 0.3593(12) 0.9815(11) 0.4637(7) 0.0428(17) Uiso 0.317(5) 1 d PD B 4
H69C H 0.4139 1.0443 0.4871 0.051 Uiso 0.317(5) 1 calc PR B 4
H69D H 0.3147 0.9978 0.4267 0.051 Uiso 0.317(5) 1 calc PR B 4
C70B C 0.2898(13) 0.9483(13) 0.5124(8) 0.066(2) Uiso 0.317(5) 1 d PD B 4
H70B H 0.3279 0.9347 0.5507 0.079 Uiso 0.317(5) 1 calc PR B 4
C71B C 0.1854(13) 0.9335(14) 0.5142(11) 0.079(2) Uiso 0.317(5) 1 d PD B 4
H71C H 0.1406 0.9452 0.4780 0.095 Uiso 0.317(5) 1 calc PR B 4
H71D H 0.1522 0.9106 0.5519 0.095 Uiso 0.317(5) 1 calc PR B 4
C72 C 0.1386(4) 0.5263(4) 0.4034(2) 0.0456(13) Uani 1 1 d . . .
H72A H 0.0880 0.5604 0.3815 0.055 Uiso 1 1 calc R . .
H72B H 0.1507 0.5594 0.4538 0.055 Uiso 1 1 calc R . .
C73 C 0.0888(4) 0.4165(4) 0.3930(2) 0.0482(13) Uani 1 1 d . . .
H73 H 0.0872 0.3732 0.3479 0.058 Uiso 1 1 calc R . .
C74 C 0.0464(4) 0.3748(5) 0.4422(3) 0.0647(16) Uani 1 1 d . . .
H74A H 0.0467 0.4160 0.4879 0.078 Uiso 1 1 calc R . .
H74B H 0.0154 0.3034 0.4321 0.078 Uiso 1 1 calc R . .
C75 C 0.0347(3) 0.3063(3) 0.1123(2) 0.0355(11) Uani 1 1 d . . .
H75A H 0.0594 0.2477 0.0825 0.043 Uiso 1 1 calc R . .
H75B H 0.0520 0.3656 0.0909 0.043 Uiso 1 1 calc R . .
C76 C -0.0857(4) 0.2794(3) 0.1178(3) 0.0428(12) Uani 1 1 d . . .
H76 H -0.1322 0.2533 0.0756 0.051 Uiso 1 1 calc R . .
C77 C -0.1332(4) 0.2885(5) 0.1754(4) 0.0734(18) Uani 1 1 d . . .
H77A H -0.0898 0.3143 0.2188 0.088 Uiso 1 1 calc R . .
H77B H -0.2115 0.2694 0.1742 0.088 Uiso 1 1 calc R . .
C78 C 0.4607(4) 0.2088(3) 0.0880(2) 0.0359(11) Uani 1 1 d . . .
H78A H 0.4882 0.2639 0.0643 0.043 Uiso 1 1 calc R . .
H78B H 0.3870 0.1712 0.0652 0.043 Uiso 1 1 calc R . .
C79 C 0.5387(4) 0.1375(3) 0.0826(3) 0.0541(14) Uani 1 1 d . . .
H79 H 0.5534 0.1039 0.0374 0.065 Uiso 1 1 calc R . .
C80 C 0.5884(6) 0.1183(5) 0.1369(4) 0.088(2) Uani 1 1 d . . .
H80A H 0.5752 0.1507 0.1827 0.105 Uiso 1 1 calc R . .
H80B H 0.6374 0.0719 0.1302 0.105 Uiso 1 1 calc R . .

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
O1 0.0168(14) 0.0236(15) 0.0316(16) 0.0010(12) -0.0007(12) 0.0055(12)
O2 0.0350(17) 0.0307(16) 0.0354(17) 0.0135(13) 0.0006(13) 0.0048(14)
O3 0.0230(17) 0.0278(16) 0.0428(18) 0.0076(13) -0.0014(13) -0.0083(13)
O4 0.0393(18) 0.0245(15) 0.0345(17) -0.0009(13) 0.0094(14) 0.0064(14)
O5 0.0325(18) 0.063(2) 0.0391(19) -0.0269(16) 0.0027(15) -0.0097(16)
O6 0.0280(17) 0.053(2) 0.0307(17) 0.0225(14) 0.0034(13) 0.0031(14)
O7 0.0182(16) 0.0280(15) 0.0376(17) 0.0111(13) -0.0014(12) -0.0042(12)
O8 0.0282(16) 0.0228(15) 0.0384(18) 0.0076(13) -0.0012(13) 0.0084(13)
C1 0.010(2) 0.022(2) 0.026(2) 0.0082(18) 0.0002(16) 0.0037(17)
C2 0.012(2) 0.018(2) 0.028(2) 0.0024(18) -0.0025(17) 0.0013(17)
C3 0.015(2) 0.027(2) 0.027(2) 0.0055(19) -0.0018(17) 0.0045(18)
C4 0.015(2) 0.019(2) 0.031(2) 0.0140(19) 0.0014(17) -0.0005(17)
C5 0.014(2) 0.017(2) 0.029(2) 0.0056(17) -0.0005(17) 0.0009(17)
C6 0.015(2) 0.025(2) 0.025(2) 0.0049(18) 0.0037(17) 0.0091(18)
C7 0.020(2) 0.025(2) 0.028(2) 0.0056(18) 0.0003(18) 0.0018(18)
C8 0.021(2) 0.024(2) 0.025(2) 0.0025(18) 0.0003(18) -0.0011(19)
C9 0.021(2) 0.025(2) 0.027(2) 0.0049(18) 0.0002(18) -0.005(2)
C10 0.031(3) 0.019(2) 0.023(2) 0.0028(17) 0.0009(18) -0.008(2)
C11 0.031(3) 0.021(2) 0.026(2) 0.0000(18) 0.0061(19) 0.005(2)
C12 0.027(2) 0.022(2) 0.037(3) -0.0025(19) 0.005(2) -0.002(2)
C13 0.025(2) 0.019(2) 0.033(2) -0.0037(18) 0.0030(19) -0.0030(19)
C14 0.021(2) 0.025(2) 0.052(3) -0.009(2) 0.010(2) 0.0030(19)
C15 0.018(2) 0.028(2) 0.031(3) -0.0043(19) 0.0046(19) 0.0021(19)
C16 0.018(2) 0.046(3) 0.033(3) -0.016(2) 0.001(2) -0.006(2)
C17 0.024(2) 0.056(3) 0.024(2) -0.001(2) 0.0002(19) -0.004(2)
C18 0.018(2) 0.045(3) 0.027(2) 0.009(2) 0.0024(18) 0.002(2)
C19 0.015(2) 0.026(2) 0.025(2) 0.0028(18) 0.0012(17) 0.0044(18)
C20 0.018(2) 0.028(2) 0.024(2) 0.0012(18) 0.0005(17) 0.0023(18)
C21 0.016(2) 0.023(2) 0.023(2) 0.0059(17) -0.0002(17) -0.0010(17)
C22 0.016(2) 0.021(2) 0.022(2) 0.0081(17) -0.0013(16) 0.0043(18)
C23 0.015(2) 0.023(2) 0.031(2) 0.0116(18) -0.0026(17) -0.0006(18)
C24 0.028(3) 0.017(2) 0.027(2) 0.0099(17) -0.0013(18) 0.0007(19)
C25 0.024(2) 0.019(2) 0.026(2) 0.0096(17) 0.0011(17) 0.0061(19)
C26 0.020(2) 0.019(2) 0.020(2) 0.0099(17) -0.0011(17) -0.0006(18)
C27 0.019(2) 0.015(2) 0.021(2) 0.0061(16) 0.0005(16) 0.0003(17)
C28 0.017(2) 0.020(2) 0.031(2) 0.0061(17) 0.0004(17) 0.0032(17)
C29 0.029(2) 0.029(2) 0.027(2) 0.0085(19) 0.0024(19) 0.0076(19)
C30 0.040(3) 0.023(2) 0.044(3) 0.004(2) 0.010(2) -0.006(2)
C31 0.061(4) 0.112(5) 0.025(3) 0.009(3) -0.011(3) -0.008(3)
C32 0.031(3) 0.020(2) 0.057(3) 0.011(2) 0.001(2) 0.000(2)
C33 0.029(3) 0.031(2) 0.031(3) 0.008(2) -0.007(2) -0.005(2)
C34 0.031(3) 0.041(3) 0.048(3) 0.006(2) -0.016(2) 0.006(2)
C35 0.047(3) 0.056(3) 0.050(3) 0.004(3) -0.018(3) 0.010(3)
C36 0.069(4) 0.059(4) 0.055(4) 0.014(3) -0.031(3) 0.008(3)
C37 0.080(5) 0.064(4) 0.035(3) 0.013(3) -0.013(3) -0.009(3)
C38 0.050(3) 0.045(3) 0.039(3) 0.012(2) -0.007(2) -0.003(2)
C39 0.025(3) 0.017(2) 0.069(4) 0.000(2) 0.002(2) 0.0016(19)
C40 0.032(3) 0.019(2) 0.070(4) -0.007(2) -0.011(3) 0.008(2)
C41 0.045(3) 0.022(2) 0.075(4) -0.002(2) -0.011(3) 0.013(2)
C42 0.059(4) 0.019(3) 0.107(5) 0.022(3) -0.028(4) 0.001(3)
C43 0.028(3) 0.048(3) 0.143(6) 0.047(4) -0.012(4) 0.002(3)
C44 0.028(3) 0.034(3) 0.112(5) 0.028(3) 0.007(3) 0.007(2)
C45 0.016(2) 0.015(2) 0.028(2) 0.0021(17) -0.0016(17) 0.0010(17)
C46 0.020(2) 0.030(2) 0.032(2) 0.0038(19) 0.0027(19) 0.0045(19)
C47 0.021(2) 0.044(3) 0.041(3) 0.009(2) 0.000(2) 0.011(2)
C48 0.023(3) 0.036(3) 0.043(3) 0.011(2) -0.008(2) 0.010(2)
C49 0.029(3) 0.035(2) 0.029(2) 0.0119(19) -0.003(2) 0.003(2)
C50 0.022(2) 0.028(2) 0.033(3) 0.0088(19) 0.0004(19) 0.0051(19)
C51 0.022(2) 0.021(2) 0.037(3) 0.0125(19) -0.005(2) -0.0005(18)
C52 0.027(3) 0.037(3) 0.053(3) 0.017(2) -0.008(2) 0.007(2)
C53 0.036(3) 0.043(3) 0.066(4) 0.021(3) -0.026(3) 0.002(2)
C54 0.052(4) 0.059(3) 0.050(3) 0.031(3) -0.021(3) -0.007(3)
C55 0.049(4) 0.095(4) 0.034(3) 0.030(3) -0.007(2) 0.005(3)
C56 0.030(3) 0.077(4) 0.036(3) 0.025(3) -0.002(2) 0.007(3)
C57 0.023(2) 0.028(2) 0.038(3) 0.007(2) 0.0027(19) 0.0099(19)
C58 0.024(2) 0.027(2) 0.036(3) 0.001(2) 0.006(2) 0.0081(19)
C59 0.032(3) 0.031(2) 0.037(3) -0.002(2) 0.007(2) 0.008(2)
C60 0.053(3) 0.037(3) 0.051(3) 0.018(2) 0.021(2) 0.019(2)
C61 0.105(6) 0.049(4) 0.117(5) 0.052(4) 0.065(4) 0.037(4)
C62 0.058(4) 0.089(5) 0.122(6) 0.055(4) 0.033(4) 0.011(4)
C66 0.041(3) 0.031(2) 0.041(3) 0.001(2) 0.002(2) 0.010(2)
C67 0.048(3) 0.062(3) 0.038(3) 0.003(3) -0.002(2) 0.017(3)
C68 0.055(4) 0.092(5) 0.063(4) 0.009(3) 0.016(3) 0.029(3)
C72 0.032(3) 0.075(4) 0.036(3) 0.027(3) 0.010(2) 0.007(3)
C73 0.036(3) 0.068(4) 0.039(3) 0.025(3) 0.002(2) -0.006(3)
C74 0.055(4) 0.088(4) 0.050(3) 0.034(3) 0.001(3) -0.008(3)
C75 0.032(3) 0.029(2) 0.039(3) 0.005(2) -0.012(2) -0.002(2)
C76 0.023(3) 0.034(3) 0.067(4) 0.009(2) -0.007(2) 0.001(2)
C77 0.027(3) 0.099(5) 0.094(5) 0.025(4) -0.001(3) 0.012(3)
C78 0.037(3) 0.030(2) 0.039(3) 0.004(2) 0.003(2) 0.005(2)
C79 0.069(4) 0.033(3) 0.067(4) 0.012(3) 0.029(3) 0.022(3)
C80 0.114(6) 0.091(5) 0.101(5) 0.055(4) 0.049(4) 0.079(4)

_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
O1 C2 1.404(4) . ?
O1 C57 1.450(4) . ?
O2 C4 1.402(4) . ?
O2 C60 1.407(5) . ?
O3 C63B 1.337(9) . ?
O3 C63A 1.359(8) . ?
O3 C9 1.384(5) . ?
O4 C11 1.400(4) . ?
O4 C66 1.434(5) . ?
O5 C16 1.397(5) . ?
O5 C69A 1.478(7) . ?
O5 C69B 1.565(15) . ?
O6 C18 1.391(5) . ?
O6 C72 1.444(5) . ?
O7 C23 1.398(4) . ?
O7 C75 1.445(5) . ?
O8 C25 1.396(4) . ?
O8 C78 1.425(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.387(5) . ?
C1 C28 1.532(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.390(5) . ?
C3 C29 1.516(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.395(5) . ?
C5 C7 1.528(5) . ?
C6 H6 0.9500 . ?
C7 C33 1.526(5) . ?
C7 C8 1.531(5) . ?
C7 H7 1.0000 . ?
C8 C13 1.391(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.393(5) . ?
C10 C30 1.508(5) . ?
C11 C12 1.401(5) . ?
C12 C13 1.395(5) . ?
C12 C14 1.516(5) . ?
C13 H13 0.9500 . ?
C14 C39 1.523(6) . ?
C14 C15 1.526(6) . ?
C14 H14 1.0000 . ?
C15 C20 1.398(5) . ?
C15 C16 1.398(6) . ?
C16 C17 1.387(6) . ?
C17 C18 1.390(6) . ?
C17 C31 1.514(6) . ?
C18 C19 1.399(5) . ?
C19 C20 1.381(5) . ?
C19 C21 1.520(5) . ?
C20 H20 0.9500 . ?
C21 C45 1.516(5) . ?
C21 C22 1.530(5) . ?
C21 H21 1.0000 . ?
C22 C27 1.382(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.388(5) . ?
C24 C25 1.399(5) . ?
C24 C32 1.507(5) . ?
C25 C26 1.393(5) . ?
C26 C27 1.400(5) . ?
C26 C28 1.522(5) . ?
C27 H27 0.9500 . ?
C28 C51 1.531(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.374(6) . ?
C33 C34 1.400(6) . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.382(7) . ?
C39 C44 1.393(6) . ?
C40 C41 1.397(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.381(5) . ?
C45 C46 1.393(5) . ?
C46 C47 1.384(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.364(6) . ?
C51 C52 1.389(6) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.358(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.365(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.478(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.308(5) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9500 . ?
C59 H59B 0.9500 . ?
C60 C61 1.490(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.264(8) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9500 . ?
C62 H62B 0.9500 . ?
C63A C64A 1.506(10) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.300(12) . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9500 . ?
C65A H65B 0.9500 . ?
C63B C64B 1.500(11) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.312(13) . ?
C64B H64B 0.9500 . ?
C65B H65C 0.9500 . ?
C65B H65D 0.9500 . ?
C66 C67 1.482(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.260(7) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9500 . ?
C68 H68B 0.9500 . ?
C69A C70A 1.427(8) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C70A C71A 1.255(10) . ?
C70A H70A 0.9500 . ?
C71A H71A 0.9500 . ?
C71A H71B 0.9500 . ?
C69B C70B 1.410(11) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C70B C71B 1.271(12) . ?
C70B H70B 0.9500 . ?
C71B H71C 0.9500 . ?
C71B H71D 0.9500 . ?
C72 C73 1.475(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.315(6) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9500 . ?
C74 H74B 0.9500 . ?
C75 C76 1.477(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.295(7) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9500 . ?
C77 H77B 0.9500 . ?
C78 C79 1.489(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.319(7) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9500 . ?
C80 H80B 0.9500 . ?

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
C2 O1 C57 113.5(3) . . ?
C4 O2 C60 114.5(3) . . ?
C63B O3 C63A 112.1(5) . . ?
C63B O3 C9 121.4(4) . . ?
C63A O3 C9 121.6(4) . . ?
C11 O4 C66 115.1(3) . . ?
C16 O5 C69A 112.8(4) . . ?
C16 O5 C69B 118.3(6) . . ?
C69A O5 C69B 39.1(5) . . ?
C18 O6 C72 112.7(3) . . ?
C23 O7 C75 113.6(3) . . ?
C25 O8 C78 113.8(3) . . ?
C2 C1 C6 117.1(3) . . ?
C2 C1 C28 120.6(3) . . ?
C6 C1 C28 122.1(3) . . ?
C1 C2 C3 122.9(3) . . ?
C1 C2 O1 119.2(3) . . ?
C3 C2 O1 117.8(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C29 122.0(3) . . ?
C2 C3 C29 120.8(3) . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 O2 117.4(3) . . ?
C5 C4 O2 119.6(3) . . ?
C4 C5 C6 116.8(3) . . ?
C4 C5 C7 120.9(3) . . ?
C6 C5 C7 121.7(3) . . ?
C1 C6 C5 123.1(4) . . ?
C1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C33 C7 C5 109.8(3) . . ?
C33 C7 C8 112.9(3) . . ?
C5 C7 C8 115.8(3) . . ?
C33 C7 H7 105.9 . . ?
C5 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C13 C8 C9 117.5(4) . . ?
C13 C8 C7 124.0(3) . . ?
C9 C8 C7 118.5(3) . . ?
O3 C9 C8 118.1(3) . . ?
O3 C9 C10 119.4(3) . . ?
C8 C9 C10 122.4(4) . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 C30 121.2(4) . . ?
C9 C10 C30 121.1(4) . . ?
C10 C11 O4 118.6(3) . . ?
C10 C11 C12 122.1(4) . . ?
O4 C11 C12 119.0(3) . . ?
C13 C12 C11 117.7(4) . . ?
C13 C12 C14 122.2(3) . . ?
C11 C12 C14 120.1(3) . . ?
C8 C13 C12 122.5(4) . . ?
C8 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C12 C14 C39 113.8(4) . . ?
C12 C14 C15 111.9(3) . . ?
C39 C14 C15 111.6(3) . . ?
C12 C14 H14 106.3 . . ?
C39 C14 H14 106.3 . . ?
C15 C14 H14 106.3 . . ?
C20 C15 C16 117.2(4) . . ?
C20 C15 C14 122.4(4) . . ?
C16 C15 C14 120.4(4) . . ?
C17 C16 O5 119.9(4) . . ?
C17 C16 C15 122.5(4) . . ?
O5 C16 C15 117.5(4) . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 C31 122.9(4) . . ?
C18 C17 C31 119.4(4) . . ?
C17 C18 O6 119.6(4) . . ?
C17 C18 C19 122.2(4) . . ?
O6 C18 C19 118.2(3) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C21 123.0(3) . . ?
C18 C19 C21 119.3(3) . . ?
C19 C20 C15 122.6(4) . . ?
C19 C20 H20 118.7 . . ?
C15 C20 H20 118.7 . . ?
C45 C21 C19 111.9(3) . . ?
C45 C21 C22 115.1(3) . . ?
C19 C21 C22 111.6(3) . . ?
C45 C21 H21 105.8 . . ?
C19 C21 H21 105.8 . . ?
C22 C21 H21 105.8 . . ?
C27 C22 C23 117.7(3) . . ?
C27 C22 C21 122.9(3) . . ?
C23 C22 C21 119.1(3) . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 O7 119.2(3) . . ?
C22 C23 O7 117.6(3) . . ?
C23 C24 C25 116.9(3) . . ?
C23 C24 C32 121.7(4) . . ?
C25 C24 C32 121.2(3) . . ?
C26 C25 O8 118.6(3) . . ?
C26 C25 C24 122.7(3) . . ?
O8 C25 C24 118.5(3) . . ?
C25 C26 C27 117.2(3) . . ?
C25 C26 C28 119.9(3) . . ?
C27 C26 C28 122.6(3) . . ?
C22 C27 C26 122.5(3) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C26 C28 C51 113.3(3) . . ?
C26 C28 C1 113.3(3) . . ?
C51 C28 C1 111.3(3) . . ?
C26 C28 H28 106.1 . . ?
C51 C28 H28 106.1 . . ?
C1 C28 H28 106.1 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C31 H31A 109.5 . . ?
C17 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C17 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.5(4) . . ?
C38 C33 C7 122.3(4) . . ?
C34 C33 C7 118.2(4) . . ?
C35 C34 C33 121.3(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 118.9(5) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 119.0(5) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C44 118.0(5) . . ?
C40 C39 C14 123.1(4) . . ?
C44 C39 C14 118.9(5) . . ?
C39 C40 C41 121.3(5) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 119.4(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.8(6) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C50 C45 C46 118.4(3) . . ?
C50 C45 C21 123.4(3) . . ?
C46 C45 C21 118.2(3) . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 119.2(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.7(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 120.6(4) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C56 C51 C52 118.0(4) . . ?
C56 C51 C28 123.6(4) . . ?
C52 C51 C28 118.4(4) . . ?
C53 C52 C51 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.5(5) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.6(4) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
O1 C57 C58 110.0(3) . . ?
O1 C57 H57A 109.7 . . ?
C58 C57 H57A 109.7 . . ?
O1 C57 H57B 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C59 C58 C57 126.4(4) . . ?
C59 C58 H58 116.8 . . ?
C57 C58 H58 116.8 . . ?
C58 C59 H59A 120.0 . . ?
C58 C59 H59B 120.0 . . ?
H59A C59 H59B 120.0 . . ?
O2 C60 C61 108.6(4) . . ?
O2 C60 H60A 110.0 . . ?
C61 C60 H60A 110.0 . . ?
O2 C60 H60B 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
C62 C61 C60 127.6(6) . . ?
C62 C61 H61 116.2 . . ?
C60 C61 H61 116.2 . . ?
C61 C62 H62A 120.0 . . ?
C61 C62 H62B 120.0 . . ?
H62A C62 H62B 120.0 . . ?
O3 C63A C64A 113.4(7) . . ?
O3 C63A H63A 108.9 . . ?
C64A C63A H63A 108.9 . . ?
O3 C63A H63B 108.9 . . ?
C64A C63A H63B 108.9 . . ?
H63A C63A H63B 107.7 . . ?
C65A C64A C63A 118.9(10) . . ?
C65A C64A H64A 120.5 . . ?
C63A C64A H64A 120.5 . . ?
C64A C65A H65A 120.0 . . ?
C64A C65A H65B 120.0 . . ?
H65A C65A H65B 120.0 . . ?
O3 C63B C64B 112.9(7) . . ?
O3 C63B H63C 109.0 . . ?
C64B C63B H63C 109.0 . . ?
O3 C63B H63D 109.0 . . ?
C64B C63B H63D 109.0 . . ?
H63C C63B H63D 107.8 . . ?
C65B C64B C63B 119.7(10) . . ?
C65B C64B H64B 120.2 . . ?
C63B C64B H64B 120.2 . . ?
C64B C65B H65C 120.0 . . ?
C64B C65B H65D 120.0 . . ?
H65C C65B H65D 120.0 . . ?
O4 C66 C67 111.3(4) . . ?
O4 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
O4 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 C66 127.0(5) . . ?
C68 C67 H67 116.5 . . ?
C66 C67 H67 116.5 . . ?
C67 C68 H68A 120.0 . . ?
C67 C68 H68B 120.0 . . ?
H68A C68 H68B 120.0 . . ?
C70A C69A O5 106.6(6) . . ?
C70A C69A H69A 110.4 . . ?
O5 C69A H69A 110.4 . . ?
C70A C69A H69B 110.4 . . ?
O5 C69A H69B 110.4 . . ?
H69A C69A H69B 108.6 . . ?
C71A C70A C69A 127.3(9) . . ?
C71A C70A H70A 116.4 . . ?
C69A C70A H70A 116.4 . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A H71B 120.0 . . ?
H71A C71A H71B 120.0 . . ?
C70B C69B O5 109.1(12) . . ?
C70B C69B H69C 109.9 . . ?
O5 C69B H69C 109.9 . . ?
C70B C69B H69D 109.9 . . ?
O5 C69B H69D 109.9 . . ?
H69C C69B H69D 108.3 . . ?
C71B C70B C69B 131.6(16) . . ?
C71B C70B H70B 114.2 . . ?
C69B C70B H70B 114.2 . . ?
C70B C71B H71C 120.0 . . ?
C70B C71B H71D 120.0 . . ?
H71C C71B H71D 120.0 . . ?
O6 C72 C73 109.6(4) . . ?
O6 C72 H72A 109.8 . . ?
C73 C72 H72A 109.8 . . ?
O6 C72 H72B 109.8 . . ?
C73 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C72 124.1(5) . . ?
C74 C73 H73 117.9 . . ?
C72 C73 H73 117.9 . . ?
C73 C74 H74A 120.0 . . ?
C73 C74 H74B 120.0 . . ?
H74A C74 H74B 120.0 . . ?
O7 C75 C76 109.0(4) . . ?
O7 C75 H75A 109.9 . . ?
C76 C75 H75A 109.9 . . ?
O7 C75 H75B 109.9 . . ?
C76 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C77 C76 C75 125.4(5) . . ?
C77 C76 H76 117.3 . . ?
C75 C76 H76 117.3 . . ?
C76 C77 H77A 120.0 . . ?
C76 C77 H77B 120.0 . . ?
H77A C77 H77B 120.0 . . ?
O8 C78 C79 109.0(4) . . ?
O8 C78 H78A 109.9 . . ?
C79 C78 H78A 109.9 . . ?
O8 C78 H78B 109.9 . . ?
C79 C78 H78B 109.9 . . ?
H78A C78 H78B 108.3 . . ?
C80 C79 C78 123.8(5) . . ?
C80 C79 H79 118.1 . . ?
C78 C79 H79 118.1 . . ?
C79 C80 H80A 120.0 . . ?
C79 C80 H80B 120.0 . . ?
H80A C80 H80B 120.0 . . ?

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
C6 C1 C2 C3 -1.2(5) . . . . ?
C28 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 O1 179.0(3) . . . . ?
C28 C1 C2 O1 3.4(5) . . . . ?
C57 O1 C2 C1 -94.7(4) . . . . ?
C57 O1 C2 C3 85.5(4) . . . . ?
C1 C2 C3 C4 2.8(5) . . . . ?
O1 C2 C3 C4 -177.5(3) . . . . ?
C1 C2 C3 C29 -177.8(3) . . . . ?
O1 C2 C3 C29 2.0(5) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C29 C3 C4 C5 178.7(3) . . . . ?
C2 C3 C4 O2 172.0(3) . . . . ?
C29 C3 C4 O2 -7.4(5) . . . . ?
C60 O2 C4 C3 102.1(4) . . . . ?
C60 O2 C4 C5 -83.8(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
O2 C4 C5 C6 -174.3(3) . . . . ?
C3 C4 C5 C7 170.6(3) . . . . ?
O2 C4 C5 C7 -3.2(5) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C28 C1 C6 C5 174.1(3) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C7 C5 C6 C1 -168.8(3) . . . . ?
C4 C5 C7 C33 -130.0(4) . . . . ?
C6 C5 C7 C33 40.7(5) . . . . ?
C4 C5 C7 C8 100.7(4) . . . . ?
C6 C5 C7 C8 -88.5(4) . . . . ?
C33 C7 C8 C13 -102.2(4) . . . . ?
C5 C7 C8 C13 25.5(5) . . . . ?
C33 C7 C8 C9 76.1(4) . . . . ?
C5 C7 C8 C9 -156.1(3) . . . . ?
C63B O3 C9 C8 107.8(6) . . . . ?
C63A O3 C9 C8 -99.0(6) . . . . ?
C63B O3 C9 C10 -73.3(6) . . . . ?
C63A O3 C9 C10 79.9(6) . . . . ?
C13 C8 C9 O3 178.1(3) . . . . ?
C7 C8 C9 O3 -0.3(5) . . . . ?
C13 C8 C9 C10 -0.8(6) . . . . ?
C7 C8 C9 C10 -179.2(4) . . . . ?
O3 C9 C10 C11 -176.6(3) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
O3 C9 C10 C30 2.3(6) . . . . ?
C8 C9 C10 C30 -178.7(4) . . . . ?
C9 C10 C11 O4 171.5(3) . . . . ?
C30 C10 C11 O4 -7.4(6) . . . . ?
C9 C10 C11 C12 -2.0(6) . . . . ?
C30 C10 C11 C12 179.1(4) . . . . ?
C66 O4 C11 C10 89.2(4) . . . . ?
C66 O4 C11 C12 -97.1(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
O4 C11 C12 C13 -173.4(4) . . . . ?
C10 C11 C12 C14 -179.5(4) . . . . ?
O4 C11 C12 C14 7.0(6) . . . . ?
C9 C8 C13 C12 -1.3(6) . . . . ?
C7 C8 C13 C12 177.1(4) . . . . ?
C11 C12 C13 C8 1.6(6) . . . . ?
C14 C12 C13 C8 -178.9(4) . . . . ?
C13 C12 C14 C39 -90.2(5) . . . . ?
C11 C12 C14 C39 89.4(5) . . . . ?
C13 C12 C14 C15 37.5(6) . . . . ?
C11 C12 C14 C15 -142.9(4) . . . . ?
C12 C14 C15 C20 -112.9(4) . . . . ?
C39 C14 C15 C20 16.0(5) . . . . ?
C12 C14 C15 C16 67.0(5) . . . . ?
C39 C14 C15 C16 -164.1(4) . . . . ?
C69A O5 C16 C17 -65.5(5) . . . . ?
C69B O5 C16 C17 -108.7(7) . . . . ?
C69A O5 C16 C15 117.6(5) . . . . ?
C69B O5 C16 C15 74.4(7) . . . . ?
C20 C15 C16 C17 1.6(6) . . . . ?
C14 C15 C16 C17 -178.4(4) . . . . ?
C20 C15 C16 O5 178.4(3) . . . . ?
C14 C15 C16 O5 -1.5(5) . . . . ?
O5 C16 C17 C18 178.7(4) . . . . ?
C15 C16 C17 C18 -4.5(6) . . . . ?
O5 C16 C17 C31 -3.2(7) . . . . ?
C15 C16 C17 C31 173.6(4) . . . . ?
C16 C17 C18 O6 -177.8(4) . . . . ?
C31 C17 C18 O6 4.0(6) . . . . ?
C16 C17 C18 C19 4.3(6) . . . . ?
C31 C17 C18 C19 -174.0(4) . . . . ?
C72 O6 C18 C17 89.8(4) . . . . ?
C72 O6 C18 C19 -92.2(4) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
O6 C18 C19 C20 -179.0(3) . . . . ?
C17 C18 C19 C21 177.5(4) . . . . ?
O6 C18 C19 C21 -0.4(5) . . . . ?
C18 C19 C20 C15 -2.2(6) . . . . ?
C21 C19 C20 C15 179.3(3) . . . . ?
C16 C15 C20 C19 1.9(6) . . . . ?
C14 C15 C20 C19 -178.2(4) . . . . ?
C20 C19 C21 C45 -29.4(5) . . . . ?
C18 C19 C21 C45 152.2(3) . . . . ?
C20 C19 C21 C22 101.3(4) . . . . ?
C18 C19 C21 C22 -77.2(4) . . . . ?
C45 C21 C22 C27 111.1(4) . . . . ?
C19 C21 C22 C27 -17.8(5) . . . . ?
C45 C21 C22 C23 -75.6(4) . . . . ?
C19 C21 C22 C23 155.5(3) . . . . ?
C27 C22 C23 C24 3.8(5) . . . . ?
C21 C22 C23 C24 -169.9(3) . . . . ?
C27 C22 C23 O7 177.9(3) . . . . ?
C21 C22 C23 O7 4.2(5) . . . . ?
C75 O7 C23 C24 -80.4(4) . . . . ?
C75 O7 C23 C22 105.3(4) . . . . ?
C22 C23 C24 C25 -2.0(6) . . . . ?
O7 C23 C24 C25 -176.0(3) . . . . ?
C22 C23 C24 C32 173.1(4) . . . . ?
O7 C23 C24 C32 -0.9(5) . . . . ?
C78 O8 C25 C26 -104.8(4) . . . . ?
C78 O8 C25 C24 79.7(4) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C32 C24 C25 C26 -176.1(4) . . . . ?
C23 C24 C25 O8 174.4(3) . . . . ?
C32 C24 C25 O8 -0.7(5) . . . . ?
O8 C25 C26 C27 -173.5(3) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
O8 C25 C26 C28 0.0(5) . . . . ?
C24 C25 C26 C28 175.3(3) . . . . ?
C23 C22 C27 C26 -2.9(5) . . . . ?
C21 C22 C27 C26 170.5(3) . . . . ?
C25 C26 C27 C22 0.2(5) . . . . ?
C28 C26 C27 C22 -173.2(3) . . . . ?
C25 C26 C28 C51 -92.8(4) . . . . ?
C27 C26 C28 C51 80.5(4) . . . . ?
C25 C26 C28 C1 139.2(3) . . . . ?
C27 C26 C28 C1 -47.6(5) . . . . ?
C2 C1 C28 C26 -83.8(4) . . . . ?
C6 C1 C28 C26 100.9(4) . . . . ?
C2 C1 C28 C51 147.2(3) . . . . ?
C6 C1 C28 C51 -28.2(5) . . . . ?
C5 C7 C33 C38 -93.6(5) . . . . ?
C8 C7 C33 C38 37.2(5) . . . . ?
C5 C7 C33 C34 84.1(4) . . . . ?
C8 C7 C33 C34 -145.1(4) . . . . ?
C38 C33 C34 C35 0.0(6) . . . . ?
C7 C33 C34 C35 -177.7(4) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C35 C36 C37 C38 0.0(8) . . . . ?
C34 C33 C38 C37 -0.6(6) . . . . ?
C7 C33 C38 C37 177.0(4) . . . . ?
C36 C37 C38 C33 0.6(7) . . . . ?
C12 C14 C39 C40 16.3(5) . . . . ?
C15 C14 C39 C40 -111.6(4) . . . . ?
C12 C14 C39 C44 -165.0(4) . . . . ?
C15 C14 C39 C44 67.1(5) . . . . ?
C44 C39 C40 C41 -1.4(6) . . . . ?
C14 C39 C40 C41 177.3(4) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C40 C41 C42 C43 1.7(7) . . . . ?
C41 C42 C43 C44 -1.0(8) . . . . ?
C40 C39 C44 C43 2.2(6) . . . . ?
C14 C39 C44 C43 -176.6(4) . . . . ?
C42 C43 C44 C39 -1.0(7) . . . . ?
C19 C21 C45 C50 92.6(4) . . . . ?
C22 C21 C45 C50 -36.2(5) . . . . ?
C19 C21 C45 C46 -85.7(4) . . . . ?
C22 C21 C45 C46 145.5(3) . . . . ?
C50 C45 C46 C47 -1.2(6) . . . . ?
C21 C45 C46 C47 177.2(3) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C49 0.6(6) . . . . ?
C47 C48 C49 C50 -0.6(6) . . . . ?
C46 C45 C50 C49 1.1(5) . . . . ?
C21 C45 C50 C49 -177.2(3) . . . . ?
C48 C49 C50 C45 -0.3(6) . . . . ?
C26 C28 C51 C56 -20.4(5) . . . . ?
C1 C28 C51 C56 108.6(4) . . . . ?
C26 C28 C51 C52 160.6(3) . . . . ?
C1 C28 C51 C52 -70.3(4) . . . . ?
C56 C51 C52 C53 -0.9(6) . . . . ?
C28 C51 C52 C53 178.1(4) . . . . ?
C51 C52 C53 C54 0.3(7) . . . . ?
C52 C53 C54 C55 0.5(7) . . . . ?
C53 C54 C55 C56 -0.7(8) . . . . ?
C52 C51 C56 C55 0.7(7) . . . . ?
C28 C51 C56 C55 -178.3(4) . . . . ?
C54 C55 C56 C51 0.1(8) . . . . ?
C2 O1 C57 C58 -156.3(3) . . . . ?
O1 C57 C58 C59 12.3(6) . . . . ?
C4 O2 C60 C61 -178.3(4) . . . . ?
O2 C60 C61 C62 -4.5(9) . . . . ?
C63B O3 C63A C64A -16.0(9) . . . . ?
C9 O3 C63A C64A -171.4(5) . . . . ?
O3 C63A C64A C65A 4.4(14) . . . . ?
C63A O3 C63B C64B 15.3(10) . . . . ?
C9 O3 C63B C64B 170.8(6) . . . . ?
O3 C63B C64B C65B 11.6(14) . . . . ?
C11 O4 C66 C67 176.1(3) . . . . ?
O4 C66 C67 C68 4.0(7) . . . . ?
C16 O5 C69A C70A -83.2(6) . . . . ?
C69B O5 C69A C70A 24.3(10) . . . . ?
O5 C69A C70A C71A 116.5(10) . . . . ?
C16 O5 C69B C70B 72.5(13) . . . . ?
C69A O5 C69B C70B -19.4(9) . . . . ?
O5 C69B C70B C71B -118(2) . . . . ?
C18 O6 C72 C73 155.4(3) . . . . ?
O6 C72 C73 C74 133.4(5) . . . . ?
C23 O7 C75 C76 -177.2(3) . . . . ?
O7 C75 C76 C77 7.3(7) . . . . ?
C25 O8 C78 C79 177.0(3) . . . . ?
O8 C78 C79 C80 1.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        22.5
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.055
# END OF CIF

#===END
data_Bisht4
_database_code_depnum_ccdc_archive 'CCDC 654499'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;Tetramethyl tetrahexyl Beta-Butylene dioxy
Calix(4)Resorcinarene
;
_chemical_melting_point          ?
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C72 H96 O8, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C74 H100 O9'
_chemical_formula_weight         1133.54

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_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_cell_setting           Monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.333(2)
_cell_length_b                   34.347(4)
_cell_length_c                   23.388(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.583(6)
_cell_angle_gamma                90
_cell_volume                     13035(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    115
_cell_measurement_reflns_used    18119
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      23.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4928
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      115
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2
_diffrn_reflns_number            105791
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.089
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         23.0
_reflns_number_total             18030
_reflns_number_gt                10173
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_cell_refinement       
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97, (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2002)'

_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^)+(0.0789P)^2^+7.4921P] 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         18030
_refine_ls_number_parameters     1495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.139
_refine_ls_R_factor_gt           0.067
_refine_ls_wR_factor_ref         0.183
_refine_ls_wR_factor_gt          0.152
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
O1 O 1.12565(15) 0.66443(8) 0.96288(12) 0.0463(7) Uani 1 1 d . . .
O2 O 1.31133(15) 0.56253(8) 0.95307(12) 0.0461(7) Uani 1 1 d . . .
O3 O 1.32811(15) 0.47751(8) 0.86890(12) 0.0461(8) Uani 1 1 d . . .
O4 O 1.11909(15) 0.38290(8) 0.85784(12) 0.0458(7) Uani 1 1 d . . .
O5 O 1.00532(15) 0.41988(8) 0.93734(11) 0.0428(7) Uani 1 1 d . . .
O6 O 0.82756(15) 0.52321(8) 0.95532(11) 0.0420(7) Uani 1 1 d . . .
O7 O 0.72109(14) 0.60752(8) 0.88820(11) 0.0402(7) Uani 1 1 d . . .
O8 O 0.92328(16) 0.70296(7) 0.89158(12) 0.0442(7) Uani 1 1 d . . .
C1 C 1.0907(2) 0.62409(11) 0.87437(18) 0.0344(10) Uani 1 1 d . . .
C2 C 1.1468(2) 0.63367(12) 0.93194(19) 0.0377(10) Uani 1 1 d . . .
C3 C 1.2202(2) 0.61362(12) 0.95978(18) 0.0384(10) Uani 1 1 d . . .
C4 C 1.2383(2) 0.58350(12) 0.92672(19) 0.0371(10) Uani 1 1 d . . .
C5 C 1.1853(2) 0.57193(11) 0.86901(18) 0.0340(10) Uani 1 1 d . . .
C6 C 1.1115(2) 0.59278(11) 0.84495(18) 0.0374(10) Uani 1 1 d . . .
H6 H 1.0735 0.5851 0.8063 0.045 Uiso 1 1 calc R . .
C7 C 1.2098(2) 0.53980(12) 0.83422(17) 0.0370(10) Uani 1 1 d . . .
H7 H 1.2710 0.5412 0.8458 0.044 Uiso 1 1 calc R . .
C8 C 1.1897(2) 0.49912(12) 0.85025(16) 0.0345(10) Uani 1 1 d . . .
C9 C 1.2478(2) 0.46878(13) 0.86484(17) 0.0395(11) Uani 1 1 d . . .
C10 C 1.2263(2) 0.43029(13) 0.87073(17) 0.0413(11) Uani 1 1 d . . .
C11 C 1.1432(2) 0.42179(12) 0.85839(17) 0.0384(10) Uani 1 1 d . . .
C12 C 1.0827(2) 0.45090(11) 0.84278(17) 0.0339(10) Uani 1 1 d . . .
C13 C 1.1080(2) 0.48891(12) 0.84101(16) 0.0360(10) Uani 1 1 d . . .
H13 H 1.0681 0.5091 0.8331 0.043 Uiso 1 1 calc R . .
C14 C 0.9912(2) 0.44162(11) 0.81897(17) 0.0353(10) Uani 1 1 d . . .
H14 H 0.9851 0.4131 0.8245 0.042 Uiso 1 1 calc R . .
C15 C 0.9452(2) 0.46303(11) 0.85447(18) 0.0332(10) Uani 1 1 d . . .
C16 C 0.9530(2) 0.45085(11) 0.91281(18) 0.0338(10) Uani 1 1 d . . .
C17 C 0.9149(2) 0.47015(12) 0.94842(17) 0.0366(10) Uani 1 1 d . . .
C18 C 0.8641(2) 0.50178(11) 0.92170(18) 0.0338(10) Uani 1 1 d . . .
C19 C 0.8529(2) 0.51519(11) 0.86280(17) 0.0301(9) Uani 1 1 d . . .
C20 C 0.8953(2) 0.49523(11) 0.83070(17) 0.0340(10) Uani 1 1 d . . .
H20 H 0.8898 0.5040 0.7909 0.041 Uiso 1 1 calc R . .
C21 C 0.7974(2) 0.54981(11) 0.83612(16) 0.0303(9) Uani 1 1 d . . .
H21 H 0.7480 0.5471 0.8485 0.036 Uiso 1 1 calc R . .
C22 C 0.8379(2) 0.58873(11) 0.86137(16) 0.0310(9) Uani 1 1 d . . .
C23 C 0.7982(2) 0.61653(12) 0.88476(16) 0.0333(10) Uani 1 1 d . . .
C24 C 0.8288(2) 0.65407(12) 0.89896(17) 0.0367(10) Uani 1 1 d . . .
C25 C 0.8999(2) 0.66408(11) 0.88662(17) 0.0355(10) Uani 1 1 d . . .
C26 C 0.9418(2) 0.63690(11) 0.86402(17) 0.0332(10) Uani 1 1 d . . .
C27 C 0.9106(2) 0.59927(11) 0.85346(16) 0.0329(10) Uani 1 1 d . . .
H27 H 0.9402 0.5801 0.8403 0.039 Uiso 1 1 calc R . .
C28 C 1.0144(2) 0.64873(11) 0.84461(18) 0.0374(10) Uani 1 1 d . . .
H28 H 1.0291 0.6762 0.8584 0.045 Uiso 1 1 calc R . .
C29 C 1.2774(3) 0.62363(15) 1.02325(19) 0.0612(14) Uani 1 1 d . . .
H29A H 1.3125 0.6456 1.0212 0.092 Uiso 1 1 d R . .
H29B H 1.3120 0.6010 1.0410 0.092 Uiso 1 1 d R . .
H29C H 1.2453 0.6307 1.0488 0.092 Uiso 1 1 d R . .
C30 C 1.2911(2) 0.39854(13) 0.8858(2) 0.0546(12) Uani 1 1 d . . .
H30A H 1.3238 0.3991 0.9295 0.082 Uiso 1 1 d R . .
H30B H 1.3273 0.4027 0.8623 0.082 Uiso 1 1 d R . .
H30C H 1.2639 0.3732 0.8752 0.082 Uiso 1 1 d R . .
C31 C 0.9336(2) 0.45978(12) 1.01502(17) 0.0453(11) Uani 1 1 d . . .
H31A H 0.9248 0.4827 1.0369 0.068 Uiso 1 1 d R . .
H31B H 0.9910 0.4513 1.0332 0.068 Uiso 1 1 d R . .
H31C H 0.8970 0.4387 1.0180 0.068 Uiso 1 1 d R . .
C32 C 0.7850(2) 0.68389(12) 0.92446(19) 0.0471(11) Uani 1 1 d . . .
H32A H 0.7286 0.6751 0.9174 0.071 Uiso 1 1 d R . .
H32B H 0.7835 0.7090 0.9042 0.071 Uiso 1 1 d R . .
H32C H 0.8147 0.6867 0.9684 0.071 Uiso 1 1 d R . .
C33 C 1.1732(3) 0.69953(13) 0.9677(2) 0.0574(13) Uani 1 1 d . . .
H33A H 1.2103 0.6962 0.9441 0.069 Uiso 1 1 calc R . .
H33B H 1.2081 0.7036 1.0110 0.069 Uiso 1 1 calc R . .
C34 C 1.1216(3) 0.73462(15) 0.9452(2) 0.0614(14) Uani 1 1 d . . .
H34 H 1.1494 0.7557 0.9346 0.074 Uiso 1 1 calc R . .
C35 C 1.0434(3) 0.74163(13) 0.9374(2) 0.0628(14) Uani 1 1 d . . .
H35 H 1.0230 0.7667 0.9223 0.075 Uiso 1 1 calc R . .
C36 C 0.9833(3) 0.71441(12) 0.9497(2) 0.0512(12) Uani 1 1 d . . .
H36A H 1.0125 0.6912 0.9722 0.061 Uiso 1 1 calc R . .
H36B H 0.9556 0.7276 0.9749 0.061 Uiso 1 1 calc R . .
C37 C 1.3841(2) 0.58264(14) 0.9521(2) 0.0599(13) Uani 1 1 d . . .
H37A H 1.4138 0.5935 0.9932 0.072 Uiso 1 1 calc R . .
H37B H 1.3670 0.6047 0.9231 0.072 Uiso 1 1 calc R . .
C38 C 1.4413(2) 0.55700(16) 0.9341(2) 0.0586(13) Uani 1 1 d . . .
H38 H 1.4866 0.5704 0.9294 0.070 Uiso 1 1 calc R . .
C39 C 1.4410(3) 0.51907(17) 0.9234(2) 0.0623(14) Uani 1 1 d . . .
H39 H 1.4837 0.5099 0.9102 0.075 Uiso 1 1 calc R . .
C40 C 1.3823(2) 0.48893(14) 0.9294(2) 0.0529(12) Uani 1 1 d . . .
H40A H 1.4131 0.4660 0.9515 0.063 Uiso 1 1 calc R . .
H40B H 1.3494 0.4996 0.9529 0.063 Uiso 1 1 calc R . .
C41 C 1.1220(3) 0.36828(13) 0.91657(19) 0.0519(12) Uani 1 1 d . . .
H41A H 1.1214 0.3903 0.9438 0.062 Uiso 1 1 calc R . .
H41B H 1.1734 0.3533 0.9359 0.062 Uiso 1 1 calc R . .
C42 C 1.0490(3) 0.34273(13) 0.9075(2) 0.0542(12) Uani 1 1 d . . .
H42 H 1.0489 0.3184 0.8883 0.065 Uiso 1 1 calc R . .
C43 C 0.9849(3) 0.35016(13) 0.9232(2) 0.0534(12) Uani 1 1 d . . .
H43 H 0.9439 0.3304 0.9140 0.064 Uiso 1 1 calc R . .
C44 C 0.9684(3) 0.38546(12) 0.9533(2) 0.0534(12) Uani 1 1 d . . .
H44A H 0.9082 0.3893 0.9410 0.064 Uiso 1 1 calc R . .
H44B H 0.9909 0.3818 0.9982 0.064 Uiso 1 1 calc R . .
C45 C 0.7663(3) 0.50330(14) 0.9728(2) 0.0575(13) Uani 1 1 d . . .
H45A H 0.7815 0.5050 1.0177 0.069 Uiso 1 1 calc R . .
H45B H 0.7658 0.4754 0.9619 0.069 Uiso 1 1 calc R . .
C46 C 0.6835(3) 0.51956(17) 0.94331(19) 0.0573(13) Uani 1 1 d . . .
H46 H 0.6392 0.5015 0.9319 0.069 Uiso 1 1 calc R . .
C47 C 0.6639(3) 0.55639(17) 0.9309(2) 0.0591(14) Uani 1 1 d . . .
H47 H 0.6070 0.5620 0.9108 0.071 Uiso 1 1 calc R . .
C48 C 0.7217(3) 0.59057(13) 0.94517(18) 0.0500(12) Uani 1 1 d . . .
H48A H 0.7039 0.6102 0.9690 0.060 Uiso 1 1 calc R . .
H48B H 0.7781 0.5820 0.9698 0.060 Uiso 1 1 calc R . .
C49 C 1.1727(2) 0.54354(13) 0.76439(18) 0.0471(11) Uani 1 1 d . . .
H49A H 1.1847 0.5193 0.7461 0.057 Uiso 1 1 calc R . .
H49B H 1.1121 0.5457 0.7522 0.057 Uiso 1 1 calc R . .
C50 C 1.2028(3) 0.57701(14) 0.7382(2) 0.0635(14) Uani 1 1 d . . .
H50A H 1.2624 0.5735 0.7463 0.076 Uiso 1 1 calc R . .
H50B H 1.1962 0.6010 0.7593 0.076 Uiso 1 1 calc R . .
C51 C 1.1583(4) 0.58248(17) 0.6691(3) 0.0893(18) Uani 1 1 d . . .
H51A H 1.1824 0.6052 0.6553 0.107 Uiso 1 1 calc R . .
H51B H 1.0994 0.5882 0.6610 0.107 Uiso 1 1 calc R . .
C52 C 1.1648(4) 0.54619(19) 0.6318(3) 0.106(2) Uani 1 1 d . . .
H52A H 1.2233 0.5380 0.6455 0.127 Uiso 1 1 calc R . .
H52B H 1.1333 0.5247 0.6415 0.127 Uiso 1 1 calc R . .
C53 C 1.1349(5) 0.5512(3) 0.5648(3) 0.147(3) Uani 1 1 d . . .
H53A H 1.1683 0.5714 0.5541 0.176 Uiso 1 1 calc R . .
H53B H 1.0770 0.5603 0.5505 0.176 Uiso 1 1 calc R . .
C54 C 1.1401(6) 0.5130(3) 0.5319(3) 0.179(4) Uani 1 1 d . . .
H54A H 1.1193 0.5173 0.4877 0.268 Uiso 1 1 calc R . .
H54B H 1.1068 0.4930 0.5422 0.268 Uiso 1 1 calc R . .
H54C H 1.1976 0.5044 0.5451 0.268 Uiso 1 1 calc R . .
C55 C 0.9567(2) 0.45016(12) 0.74983(17) 0.0376(10) Uani 1 1 d . . .
H55A H 0.8963 0.4462 0.7349 0.045 Uiso 1 1 calc R . .
H55B H 0.9668 0.4779 0.7435 0.045 Uiso 1 1 calc R . .
C56 C 0.9926(2) 0.42559(12) 0.71145(18) 0.0457(11) Uani 1 1 d . . .
H56A H 0.9699 0.3989 0.7084 0.055 Uiso 1 1 calc R . .
H56B H 1.0530 0.4239 0.7324 0.055 Uiso 1 1 calc R . .
C57 C 0.9746(3) 0.44145(13) 0.64739(18) 0.0501(12) Uani 1 1 d . . .
H57A H 1.0082 0.4651 0.6502 0.060 Uiso 1 1 calc R . .
H57B H 0.9159 0.4493 0.6306 0.060 Uiso 1 1 calc R . .
C58 C 0.9912(3) 0.41344(13) 0.6028(2) 0.0538(12) Uani 1 1 d . . .
H58A H 0.9931 0.4283 0.5670 0.065 Uiso 1 1 calc R . .
H58B H 1.0460 0.4013 0.6227 0.065 Uiso 1 1 calc R . .
C59 C 0.9271(3) 0.38158(15) 0.5807(2) 0.0687(14) Uani 1 1 d . . .
H59A H 0.9254 0.3665 0.6164 0.082 Uiso 1 1 calc R . .
H59B H 0.8723 0.3936 0.5608 0.082 Uiso 1 1 calc R . .
C60 C 0.9444(4) 0.35407(16) 0.5361(3) 0.0917(18) Uani 1 1 d . . .
H60A H 0.9011 0.3342 0.5230 0.138 Uiso 1 1 calc R . .
H60B H 0.9979 0.3414 0.5560 0.138 Uiso 1 1 calc R . .
H60C H 0.9456 0.3687 0.5005 0.138 Uiso 1 1 calc R . .
C61 C 0.7657(2) 0.55165(11) 0.76558(16) 0.0341(10) Uani 1 1 d . . .
H61A H 0.8136 0.5537 0.7519 0.041 Uiso 1 1 calc R . .
H61B H 0.7366 0.5271 0.7491 0.041 Uiso 1 1 calc R . .
C62 C 0.7077(2) 0.58568(12) 0.73915(17) 0.0395(10) Uani 1 1 d . . .
H62A H 0.6608 0.5840 0.7538 0.047 Uiso 1 1 calc R . .
H62B H 0.7374 0.6102 0.7550 0.047 Uiso 1 1 calc R . .
C63 C 0.6746(3) 0.58734(13) 0.67042(19) 0.0562(13) Uani 1 1 d . . .
H63A H 0.6315 0.5672 0.6549 0.067 Uiso 1 1 calc R . .
H63B H 0.7198 0.5808 0.6554 0.067 Uiso 1 1 calc R . .
C64 C 0.6381(3) 0.62686(14) 0.6437(2) 0.0658(14) Uani 1 1 d . . .
H64A H 0.5899 0.6320 0.6560 0.079 Uiso 1 1 calc R . .
H64B H 0.6797 0.6472 0.6629 0.079 Uiso 1 1 calc R . .
C65 C 0.6120(3) 0.63141(15) 0.5779(2) 0.0689(14) Uani 1 1 d . . .
H65A H 0.5666 0.6129 0.5584 0.083 Uiso 1 1 calc R . .
H65B H 0.6586 0.6244 0.5647 0.083 Uiso 1 1 calc R . .
C66 C 0.5835(3) 0.67160(14) 0.5552(2) 0.0666(14) Uani 1 1 d . . .
H66A H 0.5666 0.6722 0.5106 0.100 Uiso 1 1 calc R . .
H66B H 0.6286 0.6901 0.5730 0.100 Uiso 1 1 calc R . .
H66C H 0.5366 0.6788 0.5673 0.100 Uiso 1 1 calc R . .
C67 C 0.9867(2) 0.64854(12) 0.77463(18) 0.0415(11) Uani 1 1 d . . .
H67A H 1.0353 0.6530 0.7626 0.050 Uiso 1 1 calc R . .
H67B H 0.9642 0.6225 0.7594 0.050 Uiso 1 1 calc R . .
C68 C 0.9216(3) 0.67926(13) 0.7439(2) 0.0586(13) Uani 1 1 d . . .
H68A H 0.9461 0.7055 0.7547 0.070 Uiso 1 1 calc R . .
H68B H 0.8756 0.6770 0.7595 0.070 Uiso 1 1 calc R . .
C69 C 0.8877(4) 0.67490(17) 0.6738(2) 0.0925(19) Uani 1 1 d . . .
H69A H 0.8661 0.6482 0.6633 0.111 Uiso 1 1 calc R . .
H69B H 0.9335 0.6784 0.6583 0.111 Uiso 1 1 calc R . .
C70 C 0.8172(3) 0.70487(18) 0.6409(2) 0.0818(17) Uani 1 1 d . . .
H70A H 0.7863 0.6956 0.5990 0.098 Uiso 1 1 calc R . .
H70B H 0.7782 0.7063 0.6633 0.098 Uiso 1 1 calc R . .
C71 C 0.8491(3) 0.74283(17) 0.6379(3) 0.103(2) Uani 1 1 d . . .
H71A H 0.8858 0.7419 0.6137 0.123 Uiso 1 1 calc R . .
H71B H 0.8819 0.7518 0.6796 0.123 Uiso 1 1 calc R . .
C72 C 0.7771(3) 0.77194(18) 0.6078(3) 0.120(3) Uani 1 1 d . . .
H72A H 0.7997 0.7979 0.6059 0.180 Uiso 1 1 calc R . .
H72B H 0.7413 0.7731 0.6321 0.180 Uiso 1 1 calc R . .
H72C H 0.7451 0.7631 0.5663 0.180 Uiso 1 1 calc R . .
O101 O 0.72462(14) 0.71481(7) 0.28257(11) 0.0380(7) Uani 1 1 d . . .
O102 O 0.52242(14) 0.81007(7) 0.28545(12) 0.0382(7) Uani 1 1 d . . .
O103 O 0.38801(14) 0.83914(7) 0.35334(12) 0.0394(7) Uani 1 1 d . . .
O104 O 0.18879(14) 0.73742(7) 0.33119(11) 0.0354(7) Uani 1 1 d . . .
O105 O 0.22532(14) 0.66679(7) 0.25418(11) 0.0383(7) Uani 1 1 d . . .
O106 O 0.41562(15) 0.56926(7) 0.23641(11) 0.0400(7) Uani 1 1 d . . .
O107 O 0.60846(15) 0.53247(7) 0.30220(13) 0.0430(7) Uani 1 1 d . . .
O108 O 0.81378(14) 0.63243(8) 0.33559(12) 0.0424(7) Uani 1 1 d . . .
C101 C 0.6749(2) 0.71602(11) 0.36586(17) 0.0313(9) Uani 1 1 d . . .
C102 C 0.6730(2) 0.73140(11) 0.31036(18) 0.0335(10) Uani 1 1 d . . .
C103 C 0.6224(2) 0.76197(11) 0.28161(17) 0.0346(10) Uani 1 1 d . . .
C104 C 0.5738(2) 0.77866(11) 0.31187(18) 0.0341(10) Uani 1 1 d . . .
C105 C 0.5745(2) 0.76520(11) 0.36844(17) 0.0304(9) Uani 1 1 d . . .
C106 C 0.6245(2) 0.73342(11) 0.39321(17) 0.0314(9) Uani 1 1 d . . .
H106 H 0.6242 0.7231 0.4308 0.038 Uiso 1 1 calc R . .
C107 C 0.5241(2) 0.78644(11) 0.40063(17) 0.0320(9) Uani 1 1 d . . .
H107 H 0.5241 0.8146 0.3897 0.038 Uiso 1 1 calc R . .
C108 C 0.4341(2) 0.77347(11) 0.37864(16) 0.0299(9) Uani 1 1 d . . .
C109 C 0.3695(2) 0.79986(11) 0.35708(16) 0.0314(9) Uani 1 1 d . . .
C110 C 0.2872(2) 0.78910(11) 0.34072(16) 0.0325(9) Uani 1 1 d . . .
C111 C 0.2702(2) 0.74979(11) 0.34631(16) 0.0303(9) Uani 1 1 d . . .
C112 C 0.3326(2) 0.72200(11) 0.36851(16) 0.0299(9) Uani 1 1 d . . .
C113 C 0.4139(2) 0.73477(11) 0.38401(16) 0.0315(9) Uani 1 1 d . . .
H113 H 0.4572 0.7163 0.3988 0.038 Uiso 1 1 calc R . .
C114 C 0.3145(2) 0.67958(11) 0.37850(17) 0.0310(9) Uani 1 1 d . . .
H114 H 0.2532 0.6769 0.3641 0.037 Uiso 1 1 calc R . .
C115 C 0.3449(2) 0.65167(11) 0.34046(18) 0.0304(9) Uani 1 1 d . . .
C116 C 0.2974(2) 0.64484(11) 0.27955(19) 0.0341(10) Uani 1 1 d . . .
C117 C 0.3187(2) 0.61791(12) 0.24317(18) 0.0364(10) Uani 1 1 d . . .
C118 C 0.3912(2) 0.59652(11) 0.27123(18) 0.0332(10) Uani 1 1 d . . .
C119 C 0.4418(2) 0.60191(10) 0.33187(17) 0.0303(9) Uani 1 1 d . . .
C120 C 0.4174(2) 0.63012(11) 0.36490(18) 0.0314(9) Uani 1 1 d . . .
H120 H 0.4517 0.6349 0.4060 0.038 Uiso 1 1 calc R . .
C121 C 0.5174(2) 0.57669(11) 0.36013(16) 0.0337(10) Uani 1 1 d . . .
H121 H 0.5047 0.5510 0.3386 0.040 Uiso 1 1 calc R . .
C122 C 0.5936(2) 0.59229(11) 0.34993(16) 0.0310(9) Uani 1 1 d . . .
C123 C 0.6376(2) 0.56975(11) 0.32228(18) 0.0356(10) Uani 1 1 d . . .
C124 C 0.7107(2) 0.58234(11) 0.31661(18) 0.0371(10) Uani 1 1 d . . .
C125 C 0.7390(2) 0.61920(11) 0.33809(18) 0.0362(10) Uani 1 1 d . . .
C126 C 0.6978(2) 0.64308(11) 0.36661(17) 0.0318(9) Uani 1 1 d . . .
C127 C 0.6252(2) 0.62870(11) 0.37139(16) 0.0328(10) Uani 1 1 d . . .
H127 H 0.5961 0.6445 0.3902 0.039 Uiso 1 1 calc R . .
C128 C 0.7327(2) 0.68227(11) 0.39427(17) 0.0337(10) Uani 1 1 d . . .
H128 H 0.7831 0.6866 0.3836 0.040 Uiso 1 1 calc R . .
C129 C 0.6193(2) 0.77714(12) 0.22001(18) 0.0462(11) Uani 1 1 d . . .
H12A H 0.6561 0.7996 0.2258 0.069 Uiso 1 1 d R . .
H12B H 0.5628 0.7850 0.1960 0.069 Uiso 1 1 d R . .
H12C H 0.6370 0.7566 0.1983 0.069 Uiso 1 1 d R . .
C130 C 0.2196(2) 0.81889(11) 0.32034(18) 0.0407(11) Uani 1 1 d . . .
H13A H 0.2390 0.8436 0.3416 0.061 Uiso 1 1 d R . .
H13B H 0.1718 0.8097 0.3297 0.061 Uiso 1 1 d R . .
H13C H 0.2037 0.8229 0.2762 0.061 Uiso 1 1 d R . .
C131 C 0.2681(2) 0.61230(13) 0.17656(18) 0.0522(12) Uani 1 1 d . . .
H13D H 0.2285 0.5911 0.1721 0.078 Uiso 1 1 d R . .
H13E H 0.3048 0.6057 0.1543 0.078 Uiso 1 1 d R . .
H13F H 0.2385 0.6364 0.1599 0.078 Uiso 1 1 d R . .
C132 C 0.7599(2) 0.55602(12) 0.2908(2) 0.0487(12) Uani 1 1 d . . .
H13G H 0.7419 0.5602 0.2466 0.073 Uiso 1 1 d R . .
H13H H 0.7503 0.5288 0.2990 0.073 Uiso 1 1 d R . .
H13I H 0.8187 0.5620 0.3094 0.073 Uiso 1 1 d R . .
C133 C 0.7991(2) 0.73651(13) 0.2941(2) 0.0601(14) Uani 1 1 d . . .
H13J H 0.8141 0.7490 0.3347 0.072 Uiso 1 1 calc R . .
H13K H 0.7888 0.7575 0.2632 0.072 Uiso 1 1 calc R . .
C134 C 0.8694(2) 0.71286(14) 0.2926(2) 0.0514(12) Uani 1 1 d . . .
H134 H 0.9182 0.7273 0.2981 0.062 Uiso 1 1 calc R . .
C135 C 0.8762(3) 0.67523(13) 0.2849(2) 0.0567(13) Uani 1 1 d . . .
H135 H 0.9282 0.6663 0.2853 0.068 Uiso 1 1 calc R . .
C136 C 0.8108(2) 0.64484(12) 0.27559(19) 0.0458(11) Uani 1 1 d . . .
H13L H 0.7559 0.6558 0.2522 0.055 Uiso 1 1 calc R . .
H13M H 0.8213 0.6225 0.2526 0.055 Uiso 1 1 calc R . .
C137 C 0.5653(2) 0.84647(12) 0.2908(2) 0.0504(12) Uani 1 1 d . . .
H13N H 0.5805 0.8502 0.2541 0.060 Uiso 1 1 calc R . .
H13P H 0.6169 0.8453 0.3267 0.060 Uiso 1 1 calc R . .
C138 C 0.5162(3) 0.88045(12) 0.29725(19) 0.0460(11) Uani 1 1 d . . .
H138 H 0.5446 0.9046 0.3017 0.055 Uiso 1 1 calc R . .
C139 C 0.4410(3) 0.88357(12) 0.2980(2) 0.0492(12) Uani 1 1 d . . .
H139 H 0.4229 0.9091 0.3025 0.059 Uiso 1 1 calc R . .
C140 C 0.3808(2) 0.85124(11) 0.29235(19) 0.0419(11) Uani 1 1 d . . .
H14A H 0.3241 0.8603 0.2697 0.050 Uiso 1 1 calc R . .
H14B H 0.3931 0.8291 0.2698 0.050 Uiso 1 1 calc R . .
C141 C 0.1431(2) 0.73733(12) 0.26591(17) 0.0406(11) Uani 1 1 d . . .
H14C H 0.1806 0.7309 0.2436 0.049 Uiso 1 1 calc R . .
H14D H 0.1196 0.7635 0.2527 0.049 Uiso 1 1 calc R . .
C142 C 0.0757(2) 0.70808(13) 0.25142(18) 0.0446(11) Uani 1 1 d . . .
H142 H 0.0229 0.7178 0.2479 0.053 Uiso 1 1 calc R . .
C143 C 0.0801(2) 0.67038(13) 0.24288(19) 0.0458(11) Uani 1 1 d . . .
H143 H 0.0289 0.6571 0.2316 0.055 Uiso 1 1 calc R . .
C144 C 0.1522(2) 0.64512(13) 0.2480(2) 0.0532(12) Uani 1 1 d . . .
H14E H 0.1633 0.6278 0.2839 0.064 Uiso 1 1 calc R . .
H14F H 0.1382 0.6285 0.2112 0.064 Uiso 1 1 calc R . .
C145 C 0.3750(2) 0.53222(12) 0.2307(2) 0.0494(12) Uani 1 1 d . . .
H14G H 0.3222 0.5332 0.1958 0.059 Uiso 1 1 calc R . .
H14H H 0.3623 0.5272 0.2681 0.059 Uiso 1 1 calc R . .
C146 C 0.4256(3) 0.49973(12) 0.22131(19) 0.0497(12) Uani 1 1 d . . .
H146 H 0.3971 0.4756 0.2116 0.060 Uiso 1 1 calc R . .
C147 C 0.5034(3) 0.49810(13) 0.2240(2) 0.0571(13) Uani 1 1 d . . .
H147 H 0.5224 0.4732 0.2170 0.068 Uiso 1 1 calc R . .
C148 C 0.5646(2) 0.53048(12) 0.2366(2) 0.0475(11) Uani 1 1 d . . .
H14I H 0.6039 0.5256 0.2152 0.057 Uiso 1 1 calc R . .
H14J H 0.5361 0.5554 0.2216 0.057 Uiso 1 1 calc R . .
C149 C 0.5615(2) 0.78403(12) 0.47057(17) 0.0380(10) Uani 1 1 d . . .
H14K H 0.5572 0.7569 0.4833 0.046 Uiso 1 1 calc R . .
H14L H 0.6208 0.7907 0.4838 0.046 Uiso 1 1 calc R . .
C150 C 0.5202(2) 0.81080(12) 0.50267(18) 0.0451(11) Uani 1 1 d . . .
H15A H 0.5282 0.8381 0.4924 0.054 Uiso 1 1 calc R . .
H15B H 0.4602 0.8055 0.4871 0.054 Uiso 1 1 calc R . .
C151 C 0.5527(2) 0.80632(13) 0.57119(18) 0.0496(12) Uani 1 1 d . . .
H15C H 0.5475 0.7787 0.5812 0.060 Uiso 1 1 calc R . .
H15D H 0.6121 0.8129 0.5867 0.060 Uiso 1 1 calc R . .
C152 C 0.5101(3) 0.83106(14) 0.60403(19) 0.0565(13) Uani 1 1 d . . .
H15E H 0.4503 0.8255 0.5870 0.068 Uiso 1 1 calc R . .
H15F H 0.5178 0.8588 0.5957 0.068 Uiso 1 1 calc R . .
C153 C 0.5399(3) 0.82511(17) 0.6725(2) 0.0802(17) Uani 1 1 d . . .
H15G H 0.5323 0.7974 0.6807 0.096 Uiso 1 1 calc R . .
H15H H 0.5998 0.8306 0.6894 0.096 Uiso 1 1 calc R . .
C154 C 0.4984(3) 0.84940(17) 0.7054(2) 0.0923(19) Uani 1 1 d . . .
H15I H 0.5211 0.8434 0.7492 0.138 Uiso 1 1 calc R . .
H15J H 0.4391 0.8439 0.6898 0.138 Uiso 1 1 calc R . .
H15K H 0.5074 0.8770 0.6991 0.138 Uiso 1 1 calc R . .
C155 C 0.3470(2) 0.66930(12) 0.44635(17) 0.0401(10) Uani 1 1 d . . .
H15L H 0.3441 0.6407 0.4507 0.048 Uiso 1 1 calc R . .
H15M H 0.4057 0.6770 0.4641 0.048 Uiso 1 1 calc R . .
C156 C 0.3003(3) 0.68858(15) 0.4825(2) 0.0624(14) Uani 1 1 d . . .
H15N H 0.2422 0.6799 0.4663 0.075 Uiso 1 1 calc R . .
H15O H 0.3010 0.7171 0.4770 0.075 Uiso 1 1 calc R . .
C157 C 0.3371(3) 0.67908(18) 0.5513(2) 0.0887(19) Uani 1 1 d . . .
H15P H 0.3015 0.6905 0.5720 0.106 Uiso 1 1 calc R . .
H15Q H 0.3922 0.6912 0.5688 0.106 Uiso 1 1 calc R . .
C158 C 0.3453(4) 0.6335(2) 0.5640(3) 0.120(2) Uani 1 1 d . . .
H15R H 0.2910 0.6214 0.5425 0.143 Uiso 1 1 calc R . .
H15S H 0.3845 0.6229 0.5459 0.143 Uiso 1 1 calc R . .
C159 C 0.3729(5) 0.6217(3) 0.6286(3) 0.145(3) Uani 1 1 d . . .
H15T H 0.3290 0.6276 0.6453 0.174 Uiso 1 1 calc R . .
H15U H 0.4224 0.6369 0.6521 0.174 Uiso 1 1 calc R . .
C160 C 0.3929(6) 0.5786(2) 0.6361(3) 0.170(4) Uani 1 1 d . . .
H16A H 0.4120 0.5718 0.6796 0.255 Uiso 1 1 calc R . .
H16B H 0.4362 0.5727 0.6196 0.255 Uiso 1 1 calc R . .
H16C H 0.3434 0.5635 0.6141 0.255 Uiso 1 1 calc R . .
C161 C 0.5363(2) 0.56804(11) 0.42820(17) 0.0340(10) Uani 1 1 d . . .
H16D H 0.5633 0.5910 0.4525 0.041 Uiso 1 1 calc R . .
H16E H 0.4839 0.5635 0.4352 0.041 Uiso 1 1 calc R . .
C162 C 0.5917(2) 0.53275(12) 0.45022(17) 0.0421(11) Uani 1 1 d . . .
H16F H 0.5634 0.5095 0.4272 0.050 Uiso 1 1 calc R . .
H16G H 0.6429 0.5367 0.4413 0.050 Uiso 1 1 calc R . .
C163 C 0.6141(3) 0.52511(12) 0.51745(18) 0.0476(11) Uani 1 1 d . . .
H16H H 0.5628 0.5244 0.5269 0.057 Uiso 1 1 calc R . .
H16I H 0.6476 0.5472 0.5403 0.057 Uiso 1 1 calc R . .
C164 C 0.6617(3) 0.48752(13) 0.54033(19) 0.0506(12) Uani 1 1 d . . .
H16J H 0.6273 0.4653 0.5190 0.061 Uiso 1 1 calc R . .
H16K H 0.7119 0.4877 0.5293 0.061 Uiso 1 1 calc R . .
C165 C 0.6869(3) 0.48119(13) 0.6087(2) 0.0557(13) Uani 1 1 d . . .
H16L H 0.7237 0.5027 0.6301 0.067 Uiso 1 1 calc R . .
H16M H 0.6370 0.4823 0.6200 0.067 Uiso 1 1 calc R . .
C166 C 0.7301(3) 0.44324(14) 0.6304(2) 0.0673(15) Uani 1 1 d . . .
H16N H 0.7451 0.4413 0.6747 0.101 Uiso 1 1 calc R . .
H16O H 0.7801 0.4420 0.6199 0.101 Uiso 1 1 calc R . .
H16P H 0.6935 0.4217 0.6106 0.101 Uiso 1 1 calc R . .
C167 C 0.7622(2) 0.68141(12) 0.46422(18) 0.0457(11) Uani 1 1 d . . .
H16Q H 0.7784 0.7081 0.4799 0.055 Uiso 1 1 calc R . .
H16R H 0.7157 0.6733 0.4768 0.055 Uiso 1 1 calc R . .
C168 C 0.8349(3) 0.65396(15) 0.4936(2) 0.0626(14) Uani 1 1 d . . .
H16S H 0.8591 0.6470 0.4624 0.075 Uiso 1 1 calc R . .
H16T H 0.8774 0.6683 0.5265 0.075 Uiso 1 1 calc R . .
C169 C 0.8167(3) 0.61851(17) 0.5191(3) 0.0955(19) Uani 1 1 d . . .
H16U H 0.7758 0.6037 0.4858 0.115 Uiso 1 1 calc R . .
H16V H 0.7903 0.6255 0.5489 0.115 Uiso 1 1 calc R . .
C170 C 0.8893(4) 0.59148(18) 0.5509(3) 0.117(2) Uani 1 1 d . . .
H17A H 0.9105 0.5812 0.5197 0.140 Uiso 1 1 calc R . .
H17B H 0.9339 0.6072 0.5799 0.140 Uiso 1 1 calc R . .
C171 C 0.8724(6) 0.5583(3) 0.5843(5) 0.244(7) Uani 1 1 d . . .
H17C H 0.8128 0.5591 0.5775 0.293 Uiso 1 1 calc R . .
H17D H 0.8819 0.5345 0.5639 0.293 Uiso 1 1 calc R . .
C172 C 0.9113(6) 0.5532(3) 0.6438(4) 0.177(4) Uani 1 1 d . . .
H17E H 0.8890 0.5302 0.6574 0.266 Uiso 1 1 calc R . .
H17F H 0.9033 0.5762 0.6659 0.266 Uiso 1 1 calc R . .
H17G H 0.9703 0.5495 0.6521 0.266 Uiso 1 1 calc R . .
O1S O 0.2285(3) 0.76696(16) 0.15684(19) 0.1067(14) Uani 1 1 d . . .
O2S O 0.2569(5) 0.71221(17) 0.1212(3) 0.229(4) Uani 1 1 d . . .
C1S C 0.2817(7) 0.7371(2) 0.1610(4) 0.117(3) Uani 1 1 d . . .
C2S C 0.3562(4) 0.7403(2) 0.2112(3) 0.107(2) Uani 1 1 d . . .
H2S1 H 0.3864 0.7156 0.2165 0.161 Uiso 1 1 d R . .
H2S2 H 0.3444 0.7461 0.2483 0.161 Uiso 1 1 d R . .
H2S3 H 0.3897 0.7612 0.2035 0.161 Uiso 1 1 d R . .
C3S C 0.1440(6) 0.7674(4) 0.1078(3) 0.191(5) Uani 1 1 d . . .
H3S1 H 0.1497 0.7675 0.0672 0.229 Uiso 1 1 calc R . .
H3S2 H 0.1139 0.7435 0.1110 0.229 Uiso 1 1 calc R . .
C4S C 0.0977(7) 0.8005(4) 0.1131(5) 0.215(6) Uani 1 1 d . . .
H4S1 H 0.0432 0.7998 0.0809 0.323 Uiso 1 1 calc R . .
H4S2 H 0.1266 0.8242 0.1089 0.323 Uiso 1 1 calc R . .
H4S3 H 0.0914 0.8003 0.1531 0.323 Uiso 1 1 calc R . .

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
O1 0.0487(17) 0.0454(19) 0.0505(19) -0.0069(15) 0.0245(15) -0.0109(15)
O2 0.0279(15) 0.063(2) 0.0473(18) 0.0088(15) 0.0128(14) -0.0019(15)
O3 0.0301(16) 0.071(2) 0.0392(18) 0.0024(15) 0.0145(14) 0.0110(14)
O4 0.0487(17) 0.0329(18) 0.053(2) -0.0027(15) 0.0137(15) 0.0075(14)
O5 0.0408(16) 0.0383(18) 0.0442(18) 0.0095(14) 0.0087(14) 0.0019(14)
O6 0.0438(16) 0.0494(19) 0.0419(17) -0.0017(14) 0.0265(14) -0.0046(14)
O7 0.0320(15) 0.0494(18) 0.0448(18) -0.0009(14) 0.0206(13) 0.0029(13)
O8 0.0481(17) 0.0284(17) 0.0521(19) -0.0029(14) 0.0125(15) 0.0000(14)
C1 0.031(2) 0.036(3) 0.042(3) 0.003(2) 0.019(2) -0.008(2)
C2 0.042(3) 0.034(3) 0.045(3) -0.004(2) 0.025(2) -0.010(2)
C3 0.029(2) 0.047(3) 0.040(3) 0.002(2) 0.013(2) -0.009(2)
C4 0.028(2) 0.046(3) 0.041(3) 0.006(2) 0.016(2) -0.001(2)
C5 0.027(2) 0.037(3) 0.039(3) 0.003(2) 0.015(2) -0.005(2)
C6 0.031(2) 0.038(3) 0.044(3) 0.000(2) 0.013(2) -0.006(2)
C7 0.022(2) 0.052(3) 0.038(3) 0.002(2) 0.0125(19) 0.0028(19)
C8 0.033(2) 0.042(3) 0.030(2) 0.000(2) 0.0126(19) 0.005(2)
C9 0.024(2) 0.064(3) 0.032(3) -0.001(2) 0.0104(19) 0.008(2)
C10 0.041(3) 0.047(3) 0.035(3) -0.001(2) 0.011(2) 0.007(2)
C11 0.039(3) 0.040(3) 0.035(3) -0.003(2) 0.011(2) 0.006(2)
C12 0.035(2) 0.033(3) 0.035(2) -0.0018(19) 0.0130(19) 0.002(2)
C13 0.027(2) 0.046(3) 0.034(3) -0.003(2) 0.0102(19) 0.012(2)
C14 0.034(2) 0.031(2) 0.039(3) 0.0010(19) 0.010(2) 0.0024(18)
C15 0.029(2) 0.032(2) 0.036(3) -0.001(2) 0.0089(19) -0.0043(19)
C16 0.030(2) 0.033(3) 0.034(3) 0.004(2) 0.006(2) -0.0042(19)
C17 0.038(2) 0.039(3) 0.030(2) 0.002(2) 0.009(2) -0.011(2)
C18 0.031(2) 0.036(3) 0.038(3) -0.005(2) 0.016(2) -0.012(2)
C19 0.023(2) 0.032(2) 0.035(3) 0.0006(19) 0.0102(19) -0.0041(18)
C20 0.031(2) 0.038(3) 0.033(2) 0.001(2) 0.0105(19) -0.005(2)
C21 0.024(2) 0.036(2) 0.035(3) -0.0035(19) 0.0152(18) -0.0007(18)
C22 0.030(2) 0.033(2) 0.029(2) -0.0021(19) 0.0091(18) 0.0009(19)
C23 0.027(2) 0.041(3) 0.033(2) 0.001(2) 0.0124(19) 0.0062(19)
C24 0.036(2) 0.035(3) 0.037(3) -0.002(2) 0.010(2) 0.010(2)
C25 0.037(2) 0.031(3) 0.035(3) -0.0003(19) 0.008(2) 0.001(2)
C26 0.029(2) 0.028(2) 0.041(3) 0.0002(19) 0.0105(19) 0.0044(18)
C27 0.030(2) 0.030(3) 0.040(3) -0.0026(19) 0.0137(19) 0.0046(19)
C28 0.035(2) 0.028(2) 0.050(3) 0.003(2) 0.016(2) -0.0016(19)
C29 0.049(3) 0.084(4) 0.047(3) -0.008(3) 0.012(2) -0.002(3)
C30 0.046(3) 0.057(3) 0.062(3) 0.006(2) 0.020(2) 0.018(2)
C31 0.046(3) 0.050(3) 0.039(3) 0.006(2) 0.015(2) -0.008(2)
C32 0.047(3) 0.043(3) 0.051(3) -0.006(2) 0.017(2) 0.005(2)
C33 0.058(3) 0.055(3) 0.068(3) -0.021(3) 0.032(3) -0.015(3)
C34 0.069(4) 0.056(4) 0.058(3) -0.008(3) 0.020(3) -0.030(3)
C35 0.075(4) 0.039(3) 0.063(3) 0.005(2) 0.011(3) -0.016(3)
C36 0.056(3) 0.038(3) 0.056(3) -0.008(2) 0.016(3) -0.002(2)
C37 0.035(3) 0.075(4) 0.070(3) 0.005(3) 0.018(2) -0.010(2)
C38 0.031(3) 0.080(4) 0.067(3) 0.006(3) 0.020(2) -0.006(3)
C39 0.036(3) 0.089(4) 0.066(4) -0.003(3) 0.022(2) -0.001(3)
C40 0.030(2) 0.076(4) 0.049(3) 0.009(3) 0.010(2) 0.006(2)
C41 0.059(3) 0.046(3) 0.043(3) 0.013(2) 0.008(2) 0.013(2)
C42 0.063(3) 0.037(3) 0.052(3) 0.002(2) 0.008(3) -0.010(2)
C43 0.054(3) 0.043(3) 0.056(3) 0.004(2) 0.011(3) -0.011(2)
C44 0.059(3) 0.037(3) 0.062(3) 0.015(2) 0.018(3) -0.004(2)
C45 0.056(3) 0.066(3) 0.070(3) 0.005(3) 0.046(3) -0.005(3)
C46 0.042(3) 0.086(4) 0.046(3) 0.017(3) 0.018(2) -0.015(3)
C47 0.030(2) 0.094(4) 0.058(3) 0.023(3) 0.021(2) 0.000(3)
C48 0.054(3) 0.062(3) 0.041(3) 0.002(2) 0.026(2) 0.010(2)
C49 0.043(3) 0.053(3) 0.051(3) 0.002(2) 0.025(2) 0.001(2)
C50 0.072(3) 0.058(3) 0.068(4) 0.004(3) 0.035(3) -0.004(3)
C51 0.117(5) 0.078(4) 0.079(4) 0.025(4) 0.042(4) -0.011(4)
C52 0.161(6) 0.095(5) 0.055(4) 0.008(4) 0.029(4) -0.008(4)
C53 0.171(7) 0.179(9) 0.108(6) 0.035(6) 0.071(6) 0.039(6)
C54 0.268(11) 0.181(9) 0.128(7) -0.018(6) 0.120(7) 0.066(8)
C55 0.035(2) 0.037(3) 0.039(3) -0.004(2) 0.011(2) 0.0019(19)
C56 0.047(3) 0.048(3) 0.046(3) -0.001(2) 0.020(2) 0.003(2)
C57 0.049(3) 0.059(3) 0.047(3) 0.000(2) 0.022(2) 0.000(2)
C58 0.054(3) 0.065(3) 0.047(3) -0.005(2) 0.024(2) -0.006(3)
C59 0.075(3) 0.068(4) 0.071(4) -0.014(3) 0.036(3) -0.007(3)
C60 0.121(5) 0.074(4) 0.096(4) -0.023(3) 0.058(4) -0.006(4)
C61 0.031(2) 0.036(2) 0.036(3) -0.0009(19) 0.0131(19) -0.0016(19)
C62 0.039(2) 0.044(3) 0.037(3) 0.000(2) 0.015(2) 0.008(2)
C63 0.060(3) 0.064(3) 0.044(3) 0.003(2) 0.016(2) 0.026(3)
C64 0.073(3) 0.064(4) 0.052(3) 0.006(3) 0.011(3) 0.035(3)
C65 0.076(4) 0.064(4) 0.071(4) 0.010(3) 0.030(3) 0.013(3)
C66 0.066(3) 0.059(4) 0.069(4) 0.012(3) 0.016(3) 0.011(3)
C67 0.044(2) 0.038(3) 0.046(3) 0.006(2) 0.020(2) 0.005(2)
C68 0.068(3) 0.052(3) 0.056(3) 0.006(2) 0.022(3) 0.013(3)
C69 0.118(5) 0.093(5) 0.059(4) 0.025(3) 0.023(3) 0.056(4)
C70 0.076(4) 0.103(5) 0.070(4) 0.012(3) 0.030(3) 0.013(4)
C71 0.078(4) 0.071(5) 0.151(6) 0.018(4) 0.030(4) -0.004(3)
C72 0.077(4) 0.088(5) 0.185(7) 0.063(5) 0.035(4) 0.033(4)
O101 0.0345(15) 0.0345(16) 0.0524(18) -0.0060(13) 0.0244(14) -0.0023(13)
O102 0.0357(15) 0.0291(17) 0.0522(18) 0.0023(13) 0.0184(13) 0.0020(13)
O103 0.0406(16) 0.0295(17) 0.0498(19) 0.0001(14) 0.0180(14) 0.0013(13)
O104 0.0266(15) 0.0399(17) 0.0417(18) 0.0043(13) 0.0146(13) 0.0019(12)
O105 0.0290(15) 0.0396(17) 0.0454(17) 0.0017(14) 0.0118(13) -0.0006(13)
O106 0.0468(16) 0.0342(17) 0.0440(17) -0.0060(14) 0.0222(14) -0.0009(14)
O107 0.0516(17) 0.0331(18) 0.055(2) -0.0050(15) 0.0319(15) -0.0027(14)
O108 0.0360(16) 0.0397(17) 0.061(2) -0.0046(14) 0.0292(15) -0.0011(13)
C101 0.027(2) 0.028(2) 0.041(3) -0.004(2) 0.014(2) -0.0049(18)
C102 0.030(2) 0.026(2) 0.049(3) -0.006(2) 0.020(2) -0.0002(19)
C103 0.034(2) 0.032(2) 0.041(3) -0.004(2) 0.018(2) -0.005(2)
C104 0.030(2) 0.027(2) 0.045(3) -0.001(2) 0.014(2) -0.0011(19)
C105 0.031(2) 0.028(2) 0.035(2) -0.0038(19) 0.0147(19) -0.0024(19)
C106 0.029(2) 0.031(2) 0.037(2) -0.0002(19) 0.0146(19) -0.0032(19)
C107 0.030(2) 0.027(2) 0.040(3) -0.0032(19) 0.0131(19) -0.0017(18)
C108 0.031(2) 0.029(2) 0.034(2) -0.0046(19) 0.0166(19) 0.0002(19)
C109 0.036(2) 0.028(2) 0.032(2) -0.0025(19) 0.0146(19) 0.002(2)
C110 0.028(2) 0.038(3) 0.034(2) 0.0005(19) 0.0128(19) 0.0065(19)
C111 0.023(2) 0.036(3) 0.034(2) 0.0000(19) 0.0127(18) 0.0032(19)
C112 0.031(2) 0.033(2) 0.028(2) -0.0047(18) 0.0130(18) 0.0019(19)
C113 0.028(2) 0.033(3) 0.033(2) -0.0001(19) 0.0090(18) 0.0072(19)
C114 0.025(2) 0.033(2) 0.037(3) 0.0015(19) 0.0132(19) 0.0001(17)
C115 0.027(2) 0.031(2) 0.037(3) 0.0017(19) 0.016(2) -0.0029(18)
C116 0.028(2) 0.032(2) 0.044(3) 0.007(2) 0.014(2) 0.0033(19)
C117 0.033(2) 0.039(3) 0.036(3) 0.002(2) 0.012(2) 0.000(2)
C118 0.039(2) 0.028(2) 0.039(3) -0.001(2) 0.021(2) -0.0012(19)
C119 0.030(2) 0.026(2) 0.037(3) 0.0030(19) 0.015(2) -0.0015(18)
C120 0.026(2) 0.030(2) 0.040(2) -0.0034(19) 0.0130(19) -0.0024(18)
C121 0.036(2) 0.031(2) 0.036(3) -0.0036(19) 0.015(2) -0.0017(19)
C122 0.031(2) 0.029(2) 0.036(2) 0.0037(19) 0.0167(19) 0.0037(19)
C123 0.043(2) 0.022(2) 0.046(3) -0.002(2) 0.020(2) -0.0019(19)
C124 0.037(2) 0.031(3) 0.051(3) -0.002(2) 0.026(2) 0.003(2)
C125 0.032(2) 0.033(3) 0.050(3) 0.000(2) 0.023(2) 0.0029(19)
C126 0.029(2) 0.030(2) 0.036(2) 0.0026(19) 0.0106(19) 0.0053(18)
C127 0.034(2) 0.033(3) 0.037(2) 0.0018(19) 0.019(2) 0.0091(19)
C128 0.026(2) 0.036(3) 0.041(3) -0.003(2) 0.0143(19) 0.0030(18)
C129 0.057(3) 0.043(3) 0.048(3) 0.002(2) 0.030(2) 0.006(2)
C130 0.037(2) 0.037(3) 0.053(3) 0.002(2) 0.022(2) 0.005(2)
C131 0.053(3) 0.057(3) 0.041(3) -0.003(2) 0.009(2) 0.008(2)
C132 0.048(3) 0.035(3) 0.078(3) -0.002(2) 0.041(2) 0.003(2)
C133 0.050(3) 0.049(3) 0.100(4) -0.018(3) 0.050(3) -0.016(2)
C134 0.038(3) 0.051(3) 0.077(3) -0.002(3) 0.035(2) -0.008(2)
C135 0.045(3) 0.047(3) 0.096(4) 0.013(3) 0.047(3) 0.006(2)
C136 0.052(3) 0.041(3) 0.059(3) 0.003(2) 0.038(2) 0.004(2)
C137 0.041(3) 0.036(3) 0.081(3) 0.003(2) 0.030(2) -0.007(2)
C138 0.051(3) 0.029(3) 0.065(3) 0.000(2) 0.029(2) -0.004(2)
C139 0.056(3) 0.027(3) 0.075(3) 0.001(2) 0.035(3) 0.002(2)
C140 0.041(2) 0.037(3) 0.052(3) 0.007(2) 0.022(2) 0.004(2)
C141 0.031(2) 0.047(3) 0.039(3) 0.003(2) 0.006(2) 0.004(2)
C142 0.030(2) 0.046(3) 0.057(3) -0.001(2) 0.014(2) 0.000(2)
C143 0.029(2) 0.048(3) 0.058(3) 0.005(2) 0.012(2) -0.002(2)
C144 0.030(2) 0.047(3) 0.080(3) -0.005(2) 0.015(2) -0.002(2)
C145 0.051(3) 0.035(3) 0.066(3) -0.017(2) 0.024(2) -0.010(2)
C146 0.057(3) 0.032(3) 0.065(3) -0.017(2) 0.029(3) -0.012(2)
C147 0.056(3) 0.039(3) 0.085(4) -0.018(3) 0.036(3) -0.009(2)
C148 0.052(3) 0.043(3) 0.059(3) -0.012(2) 0.033(2) -0.003(2)
C149 0.031(2) 0.040(3) 0.041(3) -0.007(2) 0.010(2) 0.0008(19)
C150 0.044(3) 0.049(3) 0.041(3) -0.009(2) 0.014(2) 0.006(2)
C151 0.047(3) 0.057(3) 0.043(3) -0.010(2) 0.014(2) 0.011(2)
C152 0.061(3) 0.064(3) 0.041(3) -0.009(2) 0.014(2) 0.013(3)
C153 0.077(4) 0.110(5) 0.051(4) -0.017(3) 0.019(3) 0.030(3)
C154 0.110(5) 0.108(5) 0.064(4) -0.017(3) 0.037(3) 0.028(4)
C155 0.041(2) 0.043(3) 0.044(3) 0.007(2) 0.023(2) 0.006(2)
C156 0.064(3) 0.083(4) 0.052(3) 0.011(3) 0.035(3) 0.016(3)
C157 0.101(4) 0.122(6) 0.063(4) 0.015(4) 0.053(3) 0.040(4)
C158 0.149(6) 0.135(7) 0.075(5) 0.040(4) 0.041(4) 0.039(5)
C159 0.161(7) 0.196(10) 0.084(6) 0.036(6) 0.051(5) 0.001(6)
C160 0.288(11) 0.084(6) 0.121(7) 0.033(5) 0.050(7) -0.006(7)
C161 0.032(2) 0.032(2) 0.042(3) 0.003(2) 0.018(2) 0.0016(18)
C162 0.048(3) 0.041(3) 0.042(3) 0.006(2) 0.021(2) 0.009(2)
C163 0.054(3) 0.043(3) 0.051(3) 0.008(2) 0.026(2) 0.008(2)
C164 0.052(3) 0.046(3) 0.055(3) 0.012(2) 0.020(2) 0.004(2)
C165 0.057(3) 0.048(3) 0.058(3) 0.011(2) 0.015(2) -0.005(2)
C166 0.055(3) 0.063(4) 0.085(4) 0.029(3) 0.025(3) 0.004(3)
C167 0.041(3) 0.052(3) 0.042(3) -0.004(2) 0.012(2) 0.012(2)
C168 0.055(3) 0.078(4) 0.054(3) 0.012(3) 0.019(3) 0.021(3)
C169 0.081(4) 0.081(5) 0.135(6) 0.029(4) 0.052(4) 0.009(3)
C170 0.104(5) 0.078(5) 0.124(6) 0.033(4) -0.015(4) 0.010(4)
C171 0.236(11) 0.173(10) 0.213(11) 0.124(9) -0.059(9) -0.104(8)
C172 0.230(10) 0.198(10) 0.106(6) 0.036(7) 0.061(7) -0.057(8)
O1S 0.133(4) 0.119(4) 0.081(3) 0.000(3) 0.054(3) -0.013(3)
O2S 0.451(12) 0.102(5) 0.092(4) -0.021(4) 0.044(5) 0.001(6)
C1S 0.212(10) 0.082(6) 0.084(6) -0.027(5) 0.086(7) -0.045(6)
C2S 0.124(5) 0.121(6) 0.079(5) -0.031(4) 0.038(4) -0.013(5)
C3S 0.178(10) 0.281(15) 0.054(5) 0.024(7) -0.033(6) -0.060(9)
C4S 0.200(11) 0.323(18) 0.136(9) 0.066(10) 0.074(8) 0.108(11)

_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
O1 C2 1.400(4) . ?
O1 C33 1.442(5) . ?
O2 C4 1.397(4) . ?
O2 C37 1.444(4) . ?
O3 C9 1.394(4) . ?
O3 C40 1.449(5) . ?
O4 C11 1.398(5) . ?
O4 C41 1.446(5) . ?
O5 C16 1.385(4) . ?
O5 C44 1.454(5) . ?
O6 C18 1.382(4) . ?
O6 C45 1.438(4) . ?
O7 C23 1.401(4) . ?
O7 C48 1.451(4) . ?
O8 C25 1.388(4) . ?
O8 C36 1.447(5) . ?
C1 C6 1.391(5) . ?
C1 C2 1.395(5) . ?
C1 C28 1.517(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.392(5) . ?
C3 C29 1.507(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.400(5) . ?
C5 C7 1.517(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.518(5) . ?
C7 C49 1.536(5) . ?
C7 H7 1.0000 . ?
C8 C13 1.399(5) . ?
C8 C9 1.405(5) . ?
C9 C10 1.393(6) . ?
C10 C11 1.398(5) . ?
C10 C30 1.515(5) . ?
C11 C12 1.401(5) . ?
C12 C13 1.383(5) . ?
C12 C14 1.518(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.527(5) . ?
C14 C55 1.542(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.388(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.398(5) . ?
C17 C18 1.400(5) . ?
C17 C31 1.518(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.401(5) . ?
C19 C21 1.519(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.528(5) . ?
C21 C61 1.546(5) . ?
C21 H21 1.0000 . ?
C22 C27 1.385(5) . ?
C22 C23 1.396(5) . ?
C23 C24 1.389(5) . ?
C24 C25 1.404(5) . ?
C24 C32 1.516(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.389(5) . ?
C26 C28 1.536(5) . ?
C27 H27 0.9500 . ?
C28 C67 1.535(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9799 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.483(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.325(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.501(6) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.494(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.326(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.492(6) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.493(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.311(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.480(6) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.467(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.316(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.503(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.481(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.537(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.548(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.478(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.540(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.515(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.520(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.520(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.515(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.514(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.523(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.506(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.535(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.453(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.499(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.527(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.541(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.576(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.427(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.560(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O101 C102 1.399(4) . ?
O101 C133 1.432(4) . ?
O102 C104 1.397(4) . ?
O102 C137 1.437(4) . ?
O103 C109 1.396(4) . ?
O103 C140 1.448(4) . ?
O104 C111 1.395(4) . ?
O104 C141 1.452(4) . ?
O105 C116 1.400(4) . ?
O105 C144 1.433(4) . ?
O106 C118 1.400(4) . ?
O106 C145 1.437(4) . ?
O107 C123 1.396(4) . ?
O107 C148 1.456(5) . ?
O108 C125 1.394(4) . ?
O108 C136 1.450(4) . ?
C101 C106 1.387(5) . ?
C101 C102 1.391(5) . ?
C101 C128 1.524(5) . ?
C102 C103 1.382(5) . ?
C103 C104 1.400(5) . ?
C103 C129 1.515(5) . ?
C104 C105 1.397(5) . ?
C105 C106 1.387(5) . ?
C105 C107 1.524(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.528(5) . ?
C107 C149 1.535(5) . ?
C107 H107 1.0000 . ?
C108 C109 1.390(5) . ?
C108 C113 1.391(5) . ?
C109 C110 1.391(5) . ?
C110 C111 1.398(5) . ?
C110 C130 1.502(5) . ?
C111 C112 1.399(5) . ?
C112 C113 1.397(5) . ?
C112 C114 1.525(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.522(5) . ?
C114 C155 1.527(5) . ?
C114 H114 1.0000 . ?
C115 C116 1.392(5) . ?
C115 C120 1.396(5) . ?
C116 C117 1.392(5) . ?
C117 C118 1.404(5) . ?
C117 C131 1.507(5) . ?
C118 C119 1.393(5) . ?
C119 C120 1.395(5) . ?
C119 C121 1.514(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.521(5) . ?
C121 C161 1.537(5) . ?
C121 H121 1.0000 . ?
C122 C127 1.387(5) . ?
C122 C123 1.394(5) . ?
C123 C124 1.389(5) . ?
C124 C125 1.387(5) . ?
C124 C132 1.507(5) . ?
C125 C126 1.401(5) . ?
C126 C127 1.393(5) . ?
C126 C128 1.524(5) . ?
C127 H127 0.9500 . ?
C128 C167 1.533(5) . ?
C128 H128 1.0000 . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C130 H13A 0.9801 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C134 1.475(5) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 C135 1.316(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.498(5) . ?
C135 H135 0.9500 . ?
C136 H13L 0.9900 . ?
C136 H13M 0.9900 . ?
C137 C138 1.483(5) . ?
C137 H13N 0.9900 . ?
C137 H13P 0.9900 . ?
C138 C139 1.313(5) . ?
C138 H138 0.9500 . ?
C139 C140 1.497(5) . ?
C139 H139 0.9500 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.487(5) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.317(5) . ?
C142 H142 0.9500 . ?
C143 C144 1.491(5) . ?
C143 H143 0.9500 . ?
C144 H14E 0.9900 . ?
C144 H14F 0.9900 . ?
C145 C146 1.482(5) . ?
C145 H14G 0.9900 . ?
C145 H14H 0.9900 . ?
C146 C147 1.329(5) . ?
C146 H146 0.9500 . ?
C147 C148 1.493(5) . ?
C147 H147 0.9500 . ?
C148 H14I 0.9900 . ?
C148 H14J 0.9900 . ?
C149 C150 1.516(5) . ?
C149 H14K 0.9900 . ?
C149 H14L 0.9900 . ?
C150 C151 1.508(5) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.502(5) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 C153 1.513(6) . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?
C153 C154 1.483(6) . ?
C153 H15G 0.9900 . ?
C153 H15H 0.9900 . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C155 C156 1.513(5) . ?
C155 H15L 0.9900 . ?
C155 H15M 0.9900 . ?
C156 C157 1.542(6) . ?
C156 H15N 0.9900 . ?
C156 H15O 0.9900 . ?
C157 C158 1.590(8) . ?
C157 H15P 0.9900 . ?
C157 H15Q 0.9900 . ?
C158 C159 1.471(8) . ?
C158 H15R 0.9900 . ?
C158 H15S 0.9900 . ?
C159 C160 1.516(10) . ?
C159 H15T 0.9900 . ?
C159 H15U 0.9900 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.520(5) . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C162 C163 1.504(5) . ?
C162 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C163 C164 1.525(5) . ?
C163 H16H 0.9900 . ?
C163 H16I 0.9900 . ?
C164 C165 1.517(5) . ?
C164 H16J 0.9900 . ?
C164 H16K 0.9900 . ?
C165 C166 1.500(6) . ?
C165 H16L 0.9900 . ?
C165 H16M 0.9900 . ?
C166 H16N 0.9800 . ?
C166 H16O 0.9800 . ?
C166 H16P 0.9800 . ?
C167 C168 1.529(5) . ?
C167 H16Q 0.9900 . ?
C167 H16R 0.9900 . ?
C168 C169 1.438(6) . ?
C168 H16S 0.9900 . ?
C168 H16T 0.9900 . ?
C169 C170 1.530(7) . ?
C169 H16U 0.9900 . ?
C169 H16V 0.9900 . ?
C170 C171 1.467(9) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 C172 1.329(10) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
O1S C1S 1.359(9) . ?
O1S C3S 1.510(8) . ?
O2S C1S 1.226(8) . ?
C1S C2S 1.411(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S C4S 1.420(13) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

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
C2 O1 C33 115.1(3) . . ?
C4 O2 C37 114.0(3) . . ?
C9 O3 C40 114.4(3) . . ?
C11 O4 C41 114.4(3) . . ?
C16 O5 C44 116.6(3) . . ?
C18 O6 C45 116.1(3) . . ?
C23 O7 C48 116.3(3) . . ?
C25 O8 C36 115.6(3) . . ?
C6 C1 C2 116.4(4) . . ?
C6 C1 C28 122.7(4) . . ?
C2 C1 C28 120.7(4) . . ?
C3 C2 C1 123.2(4) . . ?
C3 C2 O1 119.6(4) . . ?
C1 C2 O1 117.1(4) . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C29 121.7(4) . . ?
C4 C3 C29 121.2(4) . . ?
C3 C4 C5 123.3(4) . . ?
C3 C4 O2 118.9(4) . . ?
C5 C4 O2 117.7(4) . . ?
C4 C5 C6 116.1(4) . . ?
C4 C5 C7 120.8(3) . . ?
C6 C5 C7 123.0(4) . . ?
C1 C6 C5 123.8(4) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C5 C7 C8 114.0(3) . . ?
C5 C7 C49 114.7(3) . . ?
C8 C7 C49 107.0(3) . . ?
C5 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
C49 C7 H7 106.9 . . ?
C13 C8 C9 116.8(4) . . ?
C13 C8 C7 119.9(3) . . ?
C9 C8 C7 122.4(3) . . ?
C10 C9 O3 119.5(3) . . ?
C10 C9 C8 122.3(3) . . ?
O3 C9 C8 118.0(4) . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 C30 120.3(4) . . ?
C11 C10 C30 121.6(4) . . ?
C10 C11 O4 119.0(3) . . ?
C10 C11 C12 121.9(4) . . ?
O4 C11 C12 119.0(3) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C14 119.3(3) . . ?
C11 C12 C14 122.4(4) . . ?
C12 C13 C8 123.2(3) . . ?
C12 C13 H13 118.4 . . ?
C8 C13 H13 118.4 . . ?
C12 C14 C15 112.2(3) . . ?
C12 C14 C55 108.3(3) . . ?
C15 C14 C55 113.2(3) . . ?
C12 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C55 C14 H14 107.6 . . ?
C16 C15 C20 117.6(4) . . ?
C16 C15 C14 120.1(3) . . ?
C20 C15 C14 122.3(3) . . ?
O5 C16 C15 117.5(3) . . ?
O5 C16 C17 119.7(3) . . ?
C15 C16 C17 122.7(4) . . ?
C16 C17 C18 117.2(3) . . ?
C16 C17 C31 121.7(4) . . ?
C18 C17 C31 120.9(4) . . ?
O6 C18 C19 116.9(3) . . ?
O6 C18 C17 120.1(3) . . ?
C19 C18 C17 122.8(4) . . ?
C18 C19 C20 116.7(3) . . ?
C18 C19 C21 120.7(3) . . ?
C20 C19 C21 122.6(3) . . ?
C15 C20 C19 122.9(4) . . ?
C15 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C19 C21 C22 112.8(3) . . ?
C19 C21 C61 114.0(3) . . ?
C22 C21 C61 108.6(3) . . ?
C19 C21 H21 107.0 . . ?
C22 C21 H21 107.0 . . ?
C61 C21 H21 107.0 . . ?
C27 C22 C23 118.1(3) . . ?
C27 C22 C21 119.5(3) . . ?
C23 C22 C21 121.8(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 O7 118.9(3) . . ?
C22 C23 O7 118.9(3) . . ?
C23 C24 C25 117.9(3) . . ?
C23 C24 C32 121.3(3) . . ?
C25 C24 C32 120.8(4) . . ?
O8 C25 C26 120.0(3) . . ?
O8 C25 C24 118.0(3) . . ?
C26 C25 C24 121.7(4) . . ?
C27 C26 C25 117.9(3) . . ?
C27 C26 C28 120.1(3) . . ?
C25 C26 C28 121.6(3) . . ?
C22 C27 C26 122.4(3) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C1 C28 C67 112.5(3) . . ?
C1 C28 C26 112.9(3) . . ?
C67 C28 C26 109.4(3) . . ?
C1 C28 H28 107.2 . . ?
C67 C28 H28 107.2 . . ?
C26 C28 H28 107.2 . . ?
C3 C29 H29A 109.4 . . ?
C3 C29 H29B 109.2 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.7 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.7 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.2 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C31 H31A 109.4 . . ?
C17 C31 H31B 109.4 . . ?
H31A C31 H31B 109.5 . . ?
C17 C31 H31C 109.6 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.7 . . ?
H32A C32 H32B 109.5 . . ?
C24 C32 H32C 109.2 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 C34 113.2(4) . . ?
O1 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
O1 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 131.1(4) . . ?
C35 C34 H34 114.4 . . ?
C33 C34 H34 114.4 . . ?
C34 C35 C36 127.3(5) . . ?
C34 C35 H35 116.4 . . ?
C36 C35 H35 116.4 . . ?
O8 C36 C35 107.8(3) . . ?
O8 C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
O8 C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.5 . . ?
O2 C37 C38 113.1(4) . . ?
O2 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
O2 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 132.3(4) . . ?
C39 C38 H38 113.9 . . ?
C37 C38 H38 113.9 . . ?
C38 C39 C40 128.5(4) . . ?
C38 C39 H39 115.8 . . ?
C40 C39 H39 115.8 . . ?
O3 C40 C39 109.0(3) . . ?
O3 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O4 C41 C42 108.9(3) . . ?
O4 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O4 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 C41 127.3(4) . . ?
C43 C42 H42 116.4 . . ?
C41 C42 H42 116.4 . . ?
C42 C43 C44 128.0(4) . . ?
C42 C43 H43 116.0 . . ?
C44 C43 H43 116.0 . . ?
O5 C44 C43 111.6(4) . . ?
O5 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
O5 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
O6 C45 C46 112.5(4) . . ?
O6 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O6 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C45 127.2(4) . . ?
C47 C46 H46 116.4 . . ?
C45 C46 H46 116.4 . . ?
C46 C47 C48 127.0(4) . . ?
C46 C47 H47 116.5 . . ?
C48 C47 H47 116.5 . . ?
O7 C48 C47 108.7(3) . . ?
O7 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O7 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C7 115.4(4) . . ?
C50 C49 H49A 108.4 . . ?
C7 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C7 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 C51 114.2(4) . . ?
C49 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C51 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 C52 112.6(5) . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 115.8(6) . . ?
C53 C52 H52A 108.3 . . ?
C51 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C52 C53 C54 111.6(7) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C14 115.3(3) . . ?
C56 C55 H55A 108.5 . . ?
C14 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C14 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 C57 113.5(3) . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C56 C57 C58 115.3(4) . . ?
C56 C57 H57A 108.4 . . ?
C58 C57 H57A 108.4 . . ?
C56 C57 H57B 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C57 113.4(4) . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C57 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C60 C59 C58 112.7(4) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C21 113.6(3) . . ?
C62 C61 H61A 108.8 . . ?
C21 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C21 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 114.3(3) . . ?
C63 C62 H62A 108.7 . . ?
C61 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C62 C63 C64 114.6(4) . . ?
C62 C63 H63A 108.6 . . ?
C64 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
C64 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 117.2(4) . . ?
C65 C64 H64A 108.0 . . ?
C63 C64 H64A 108.0 . . ?
C65 C64 H64B 108.0 . . ?
C63 C64 H64B 108.0 . . ?
H64A C64 H64B 107.2 . . ?
C64 C65 C66 114.5(4) . . ?
C64 C65 H65A 108.6 . . ?
C66 C65 H65A 108.6 . . ?
C64 C65 H65B 108.6 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C28 113.7(3) . . ?
C68 C67 H67A 108.8 . . ?
C28 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C28 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 C69 112.1(4) . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 C70 113.4(4) . . ?
C68 C69 H69A 108.9 . . ?
C70 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
C70 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C71 C70 C69 111.9(5) . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 C72 110.2(5) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C102 O101 C133 112.5(3) . . ?
C104 O102 C137 113.9(3) . . ?
C109 O103 C140 113.4(3) . . ?
C111 O104 C141 113.4(3) . . ?
C116 O105 C144 112.9(3) . . ?
C118 O106 C145 114.1(3) . . ?
C123 O107 C148 113.0(3) . . ?
C125 O108 C136 114.8(3) . . ?
C106 C101 C102 117.0(3) . . ?
C106 C101 C128 123.5(3) . . ?
C102 C101 C128 119.5(3) . . ?
C103 C102 C101 123.1(3) . . ?
C103 C102 O101 118.9(3) . . ?
C101 C102 O101 118.0(3) . . ?
C102 C103 C104 117.2(4) . . ?
C102 C103 C129 121.9(3) . . ?
C104 C103 C129 120.9(4) . . ?
O102 C104 C105 117.8(3) . . ?
O102 C104 C103 119.7(3) . . ?
C105 C104 C103 122.4(4) . . ?
C106 C105 C104 116.9(3) . . ?
C106 C105 C107 123.5(3) . . ?
C104 C105 C107 119.5(3) . . ?
C101 C106 C105 123.3(4) . . ?
C101 C106 H106 118.4 . . ?
C105 C106 H106 118.4 . . ?
C105 C107 C108 112.9(3) . . ?
C105 C107 C149 113.6(3) . . ?
C108 C107 C149 109.9(3) . . ?
C105 C107 H107 106.6 . . ?
C108 C107 H107 106.6 . . ?
C149 C107 H107 106.6 . . ?
C109 C108 C113 117.4(3) . . ?
C109 C108 C107 121.9(3) . . ?
C113 C108 C107 120.5(3) . . ?
C108 C109 C110 123.0(4) . . ?
C108 C109 O103 118.6(3) . . ?
C110 C109 O103 118.4(3) . . ?
C109 C110 C111 117.4(3) . . ?
C109 C110 C130 121.1(4) . . ?
C111 C110 C130 121.4(3) . . ?
O104 C111 C110 119.9(3) . . ?
O104 C111 C112 117.9(3) . . ?
C110 C111 C112 122.2(3) . . ?
C113 C112 C111 117.4(3) . . ?
C113 C112 C114 120.2(3) . . ?
C111 C112 C114 122.4(3) . . ?
C108 C113 C112 122.7(3) . . ?
C108 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
C115 C114 C112 112.4(3) . . ?
C115 C114 C155 112.7(3) . . ?
C112 C114 C155 111.1(3) . . ?
C115 C114 H114 106.8 . . ?
C112 C114 H114 106.8 . . ?
C155 C114 H114 106.8 . . ?
C116 C115 C120 116.9(3) . . ?
C116 C115 C114 120.2(3) . . ?
C120 C115 C114 122.7(3) . . ?
C115 C116 C117 123.3(3) . . ?
C115 C116 O105 117.5(3) . . ?
C117 C116 O105 119.2(3) . . ?
C116 C117 C118 116.6(4) . . ?
C116 C117 C131 122.3(3) . . ?
C118 C117 C131 121.1(4) . . ?
C119 C118 O106 118.1(3) . . ?
C119 C118 C117 123.1(3) . . ?
O106 C118 C117 118.8(3) . . ?
C118 C119 C120 116.8(3) . . ?
C118 C119 C121 120.4(3) . . ?
C120 C119 C121 122.7(3) . . ?
C119 C120 C115 123.1(4) . . ?
C119 C120 H120 118.4 . . ?
C115 C120 H120 118.4 . . ?
C119 C121 C122 113.3(3) . . ?
C119 C121 C161 113.6(3) . . ?
C122 C121 C161 110.5(3) . . ?
C119 C121 H121 106.3 . . ?
C122 C121 H121 106.3 . . ?
C161 C121 H121 106.3 . . ?
C127 C122 C123 117.2(3) . . ?
C127 C122 C121 121.0(3) . . ?
C123 C122 C121 121.6(3) . . ?
C124 C123 C122 122.5(4) . . ?
C124 C123 O107 119.2(3) . . ?
C122 C123 O107 118.3(3) . . ?
C125 C124 C123 117.9(3) . . ?
C125 C124 C132 121.0(3) . . ?
C123 C124 C132 121.0(4) . . ?
C124 C125 O108 119.9(3) . . ?
C124 C125 C126 122.2(3) . . ?
O108 C125 C126 117.8(3) . . ?
C127 C126 C125 117.2(3) . . ?
C127 C126 C128 121.0(3) . . ?
C125 C126 C128 121.8(3) . . ?
C122 C127 C126 123.0(3) . . ?
C122 C127 H127 118.5 . . ?
C126 C127 H127 118.5 . . ?
C126 C128 C101 112.6(3) . . ?
C126 C128 C167 111.7(3) . . ?
C101 C128 C167 113.6(3) . . ?
C126 C128 H128 106.1 . . ?
C101 C128 H128 106.1 . . ?
C167 C128 H128 106.1 . . ?
C103 C129 H12A 109.6 . . ?
C103 C129 H12B 109.4 . . ?
H12A C129 H12B 109.5 . . ?
C103 C129 H12C 109.4 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C110 C130 H13A 109.7 . . ?
C110 C130 H13B 109.6 . . ?
H13A C130 H13B 109.5 . . ?
C110 C130 H13C 109.1 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C117 C131 H13D 109.6 . . ?
C117 C131 H13E 109.2 . . ?
H13D C131 H13E 109.5 . . ?
C117 C131 H13F 109.6 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C124 C132 H13G 108.7 . . ?
C124 C132 H13H 109.6 . . ?
H13G C132 H13H 109.5 . . ?
C124 C132 H13I 110.1 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O101 C133 C134 114.0(4) . . ?
O101 C133 H13J 108.8 . . ?
C134 C133 H13J 108.8 . . ?
O101 C133 H13K 108.8 . . ?
C134 C133 H13K 108.8 . . ?
H13J C133 H13K 107.7 . . ?
C135 C134 C133 131.2(4) . . ?
C135 C134 H134 114.4 . . ?
C133 C134 H134 114.4 . . ?
C134 C135 C136 127.2(4) . . ?
C134 C135 H135 116.4 . . ?
C136 C135 H135 116.4 . . ?
O108 C136 C135 107.3(3) . . ?
O108 C136 H13L 110.3 . . ?
C135 C136 H13L 110.3 . . ?
O108 C136 H13M 110.3 . . ?
C135 C136 H13M 110.3 . . ?
H13L C136 H13M 108.5 . . ?
O102 C137 C138 113.3(3) . . ?
O102 C137 H13N 108.9 . . ?
C138 C137 H13N 108.9 . . ?
O102 C137 H13P 108.9 . . ?
C138 C137 H13P 108.9 . . ?
H13N C137 H13P 107.7 . . ?
C139 C138 C137 132.3(4) . . ?
C139 C138 H138 113.9 . . ?
C137 C138 H138 113.9 . . ?
C138 C139 C140 127.0(4) . . ?
C138 C139 H139 116.5 . . ?
C140 C139 H139 116.5 . . ?
O103 C140 C139 108.1(3) . . ?
O103 C140 H14A 110.1 . . ?
C139 C140 H14A 110.1 . . ?
O103 C140 H14B 110.1 . . ?
C139 C140 H14B 110.1 . . ?
H14A C140 H14B 108.4 . . ?
O104 C141 C142 109.6(3) . . ?
O104 C141 H14C 109.8 . . ?
C142 C141 H14C 109.8 . . ?
O104 C141 H14D 109.8 . . ?
C142 C141 H14D 109.8 . . ?
H14C C141 H14D 108.2 . . ?
C143 C142 C141 128.0(4) . . ?
C143 C142 H142 116.0 . . ?
C141 C142 H142 116.0 . . ?
C142 C143 C144 130.7(4) . . ?
C142 C143 H143 114.6 . . ?
C144 C143 H143 114.6 . . ?
O105 C144 C143 113.1(3) . . ?
O105 C144 H14E 109.0 . . ?
C143 C144 H14E 109.0 . . ?
O105 C144 H14F 109.0 . . ?
C143 C144 H14F 109.0 . . ?
H14E C144 H14F 107.8 . . ?
O106 C145 C146 112.6(3) . . ?
O106 C145 H14G 109.1 . . ?
C146 C145 H14G 109.1 . . ?
O106 C145 H14H 109.1 . . ?
C146 C145 H14H 109.1 . . ?
H14G C145 H14H 107.8 . . ?
C147 C146 C145 131.9(4) . . ?
C147 C146 H146 114.1 . . ?
C145 C146 H146 114.1 . . ?
C146 C147 C148 128.1(4) . . ?
C146 C147 H147 116.0 . . ?
C148 C147 H147 116.0 . . ?
O107 C148 C147 108.3(3) . . ?
O107 C148 H14I 110.0 . . ?
C147 C148 H14I 110.0 . . ?
O107 C148 H14J 110.0 . . ?
C147 C148 H14J 110.0 . . ?
H14I C148 H14J 108.4 . . ?
C150 C149 C107 113.5(3) . . ?
C150 C149 H14K 108.9 . . ?
C107 C149 H14K 108.9 . . ?
C150 C149 H14L 108.9 . . ?
C107 C149 H14L 108.9 . . ?
H14K C149 H14L 107.7 . . ?
C151 C150 C149 113.5(3) . . ?
C151 C150 H15A 108.9 . . ?
C149 C150 H15A 108.9 . . ?
C151 C150 H15B 108.9 . . ?
C149 C150 H15B 108.9 . . ?
H15A C150 H15B 107.7 . . ?
C152 C151 C150 114.7(3) . . ?
C152 C151 H15C 108.6 . . ?
C150 C151 H15C 108.6 . . ?
C152 C151 H15D 108.6 . . ?
C150 C151 H15D 108.6 . . ?
H15C C151 H15D 107.6 . . ?
C151 C152 C153 114.7(4) . . ?
C151 C152 H15E 108.6 . . ?
C153 C152 H15E 108.6 . . ?
C151 C152 H15F 108.6 . . ?
C153 C152 H15F 108.6 . . ?
H15E C152 H15F 107.6 . . ?
C154 C153 C152 115.2(4) . . ?
C154 C153 H15G 108.5 . . ?
C152 C153 H15G 108.5 . . ?
C154 C153 H15H 108.5 . . ?
C152 C153 H15H 108.5 . . ?
H15G C153 H15H 107.5 . . ?
C153 C154 H15I 109.5 . . ?
C153 C154 H15J 109.5 . . ?
H15I C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
H15I C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C156 C155 C114 114.0(3) . . ?
C156 C155 H15L 108.8 . . ?
C114 C155 H15L 108.8 . . ?
C156 C155 H15M 108.8 . . ?
C114 C155 H15M 108.8 . . ?
H15L C155 H15M 107.7 . . ?
C155 C156 C157 112.6(4) . . ?
C155 C156 H15N 109.1 . . ?
C157 C156 H15N 109.1 . . ?
C155 C156 H15O 109.1 . . ?
C157 C156 H15O 109.1 . . ?
H15N C156 H15O 107.8 . . ?
C156 C157 C158 112.4(5) . . ?
C156 C157 H15P 109.1 . . ?
C158 C157 H15P 109.1 . . ?
C156 C157 H15Q 109.1 . . ?
C158 C157 H15Q 109.1 . . ?
H15P C157 H15Q 107.9 . . ?
C159 C158 C157 116.1(6) . . ?
C159 C158 H15R 108.3 . . ?
C157 C158 H15R 108.3 . . ?
C159 C158 H15S 108.3 . . ?
C157 C158 H15S 108.3 . . ?
H15R C158 H15S 107.4 . . ?
C158 C159 C160 111.6(7) . . ?
C158 C159 H15T 109.3 . . ?
C160 C159 H15T 109.3 . . ?
C158 C159 H15U 109.3 . . ?
C160 C159 H15U 109.3 . . ?
H15T C159 H15U 108.0 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 C121 112.6(3) . . ?
C162 C161 H16D 109.1 . . ?
C121 C161 H16D 109.1 . . ?
C162 C161 H16E 109.1 . . ?
C121 C161 H16E 109.1 . . ?
H16D C161 H16E 107.8 . . ?
C163 C162 C161 113.2(3) . . ?
C163 C162 H16F 108.9 . . ?
C161 C162 H16F 108.9 . . ?
C163 C162 H16G 108.9 . . ?
C161 C162 H16G 108.9 . . ?
H16F C162 H16G 107.8 . . ?
C162 C163 C164 115.0(3) . . ?
C162 C163 H16H 108.5 . . ?
C164 C163 H16H 108.5 . . ?
C162 C163 H16I 108.5 . . ?
C164 C163 H16I 108.5 . . ?
H16H C163 H16I 107.5 . . ?
C165 C164 C163 114.3(4) . . ?
C165 C164 H16J 108.7 . . ?
C163 C164 H16J 108.7 . . ?
C165 C164 H16K 108.7 . . ?
C163 C164 H16K 108.7 . . ?
H16J C164 H16K 107.6 . . ?
C166 C165 C164 113.9(4) . . ?
C166 C165 H16L 108.8 . . ?
C164 C165 H16L 108.8 . . ?
C166 C165 H16M 108.8 . . ?
C164 C165 H16M 108.8 . . ?
H16L C165 H16M 107.7 . . ?
C165 C166 H16N 109.5 . . ?
C165 C166 H16O 109.5 . . ?
H16N C166 H16O 109.5 . . ?
C165 C166 H16P 109.5 . . ?
H16N C166 H16P 109.5 . . ?
H16O C166 H16P 109.5 . . ?
C168 C167 C128 113.8(3) . . ?
C168 C167 H16Q 108.8 . . ?
C128 C167 H16Q 108.8 . . ?
C168 C167 H16R 108.8 . . ?
C128 C167 H16R 108.8 . . ?
H16Q C167 H16R 107.7 . . ?
C169 C168 C167 116.3(4) . . ?
C169 C168 H16S 108.2 . . ?
C167 C168 H16S 108.2 . . ?
C169 C168 H16T 108.2 . . ?
C167 C168 H16T 108.2 . . ?
H16S C168 H16T 107.4 . . ?
C168 C169 C170 117.0(5) . . ?
C168 C169 H16U 108.1 . . ?
C170 C169 H16U 108.1 . . ?
C168 C169 H16V 108.1 . . ?
C170 C169 H16V 108.1 . . ?
H16U C169 H16V 107.3 . . ?
C171 C170 C169 116.5(7) . . ?
C171 C170 H17A 108.2 . . ?
C169 C170 H17A 108.2 . . ?
C171 C170 H17B 108.2 . . ?
C169 C170 H17B 108.2 . . ?
H17A C170 H17B 107.3 . . ?
C172 C171 C170 122.5(8) . . ?
C172 C171 H17C 106.7 . . ?
C170 C171 H17C 106.7 . . ?
C172 C171 H17D 106.7 . . ?
C170 C171 H17D 106.7 . . ?
H17C C171 H17D 106.6 . . ?
C171 C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C171 C172 H17G 109.5 . . ?
H17E C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
C1S O1S C3S 121.0(7) . . ?
O2S C1S O1S 115.1(10) . . ?
O2S C1S C2S 131.3(10) . . ?
O1S C1S C2S 113.6(6) . . ?
C1S C2S H2S1 109.4 . . ?
C1S C2S H2S2 109.7 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.4 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C4S C3S O1S 111.7(9) . . ?
C4S C3S H3S1 109.3 . . ?
O1S C3S H3S1 109.3 . . ?
C4S C3S H3S2 109.3 . . ?
O1S C3S H3S2 109.3 . . ?
H3S1 C3S H3S2 107.9 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

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
C6 C1 C2 C3 0.0(5) . . . . ?
C28 C1 C2 C3 -175.9(3) . . . . ?
C6 C1 C2 O1 -178.3(3) . . . . ?
C28 C1 C2 O1 5.9(5) . . . . ?
C33 O1 C2 C3 72.5(5) . . . . ?
C33 O1 C2 C1 -109.2(4) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
O1 C2 C3 C4 -179.6(3) . . . . ?
C1 C2 C3 C29 -177.1(4) . . . . ?
O1 C2 C3 C29 1.1(5) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C29 C3 C4 C5 176.8(4) . . . . ?
C2 C3 C4 O2 -179.8(3) . . . . ?
C29 C3 C4 O2 -0.5(5) . . . . ?
C37 O2 C4 C3 -77.3(4) . . . . ?
C37 O2 C4 C5 105.2(4) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
O2 C4 C5 C6 178.0(3) . . . . ?
C3 C4 C5 C7 177.8(3) . . . . ?
O2 C4 C5 C7 -4.8(5) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C28 C1 C6 C5 173.7(3) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C7 C5 C6 C1 -175.4(3) . . . . ?
C4 C5 C7 C8 86.0(4) . . . . ?
C6 C5 C7 C8 -97.0(4) . . . . ?
C4 C5 C7 C49 -150.1(3) . . . . ?
C6 C5 C7 C49 26.9(5) . . . . ?
C5 C7 C8 C13 60.0(5) . . . . ?
C49 C7 C8 C13 -67.9(4) . . . . ?
C5 C7 C8 C9 -130.7(4) . . . . ?
C49 C7 C8 C9 101.4(4) . . . . ?
C40 O3 C9 C10 -94.4(4) . . . . ?
C40 O3 C9 C8 90.4(4) . . . . ?
C13 C8 C9 C10 -0.8(6) . . . . ?
C7 C8 C9 C10 -170.4(4) . . . . ?
C13 C8 C9 O3 174.4(3) . . . . ?
C7 C8 C9 O3 4.8(5) . . . . ?
O3 C9 C10 C11 -171.6(3) . . . . ?
C8 C9 C10 C11 3.4(6) . . . . ?
O3 C9 C10 C30 4.2(6) . . . . ?
C8 C9 C10 C30 179.3(4) . . . . ?
C9 C10 C11 O4 173.5(3) . . . . ?
C30 C10 C11 O4 -2.3(6) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
C30 C10 C11 C12 -178.2(4) . . . . ?
C41 O4 C11 C10 89.1(4) . . . . ?
C41 O4 C11 C12 -94.9(4) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
O4 C11 C12 C13 -177.1(3) . . . . ?
C10 C11 C12 C14 169.4(4) . . . . ?
O4 C11 C12 C14 -6.5(5) . . . . ?
C11 C12 C13 C8 4.1(6) . . . . ?
C14 C12 C13 C8 -166.8(3) . . . . ?
C9 C8 C13 C12 -3.2(5) . . . . ?
C7 C8 C13 C12 166.7(3) . . . . ?
C13 C12 C14 C15 -61.1(5) . . . . ?
C11 C12 C14 C15 128.4(4) . . . . ?
C13 C12 C14 C55 64.6(4) . . . . ?
C11 C12 C14 C55 -105.9(4) . . . . ?
C12 C14 C15 C16 -74.5(4) . . . . ?
C55 C14 C15 C16 162.5(3) . . . . ?
C12 C14 C15 C20 104.8(4) . . . . ?
C55 C14 C15 C20 -18.2(5) . . . . ?
C44 O5 C16 C15 -119.6(4) . . . . ?
C44 O5 C16 C17 64.7(5) . . . . ?
C20 C15 C16 O5 -177.3(3) . . . . ?
C14 C15 C16 O5 2.0(5) . . . . ?
C20 C15 C16 C17 -1.8(5) . . . . ?
C14 C15 C16 C17 177.5(3) . . . . ?
O5 C16 C17 C18 178.6(3) . . . . ?
C15 C16 C17 C18 3.2(5) . . . . ?
O5 C16 C17 C31 4.0(5) . . . . ?
C15 C16 C17 C31 -171.4(3) . . . . ?
C45 O6 C18 C19 118.1(4) . . . . ?
C45 O6 C18 C17 -66.9(4) . . . . ?
C16 C17 C18 O6 -177.1(3) . . . . ?
C31 C17 C18 O6 -2.4(5) . . . . ?
C16 C17 C18 C19 -2.3(5) . . . . ?
C31 C17 C18 C19 172.3(3) . . . . ?
O6 C18 C19 C20 175.1(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
O6 C18 C19 C21 -4.7(5) . . . . ?
C17 C18 C19 C21 -179.6(3) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
C14 C15 C20 C19 -179.9(3) . . . . ?
C18 C19 C20 C15 1.3(5) . . . . ?
C21 C19 C20 C15 -178.9(3) . . . . ?
C18 C19 C21 C22 77.1(4) . . . . ?
C20 C19 C21 C22 -102.7(4) . . . . ?
C18 C19 C21 C61 -158.4(3) . . . . ?
C20 C19 C21 C61 21.8(5) . . . . ?
C19 C21 C22 C27 59.6(4) . . . . ?
C61 C21 C22 C27 -67.8(4) . . . . ?
C19 C21 C22 C23 -129.5(4) . . . . ?
C61 C21 C22 C23 103.1(4) . . . . ?
C27 C22 C23 C24 1.1(5) . . . . ?
C21 C22 C23 C24 -169.9(3) . . . . ?
C27 C22 C23 O7 174.6(3) . . . . ?
C21 C22 C23 O7 3.6(5) . . . . ?
C48 O7 C23 C24 -94.4(4) . . . . ?
C48 O7 C23 C22 91.9(4) . . . . ?
C22 C23 C24 C25 2.7(6) . . . . ?
O7 C23 C24 C25 -170.8(3) . . . . ?
C22 C23 C24 C32 -179.9(4) . . . . ?
O7 C23 C24 C32 6.7(5) . . . . ?
C36 O8 C25 C26 -91.8(4) . . . . ?
C36 O8 C25 C24 94.6(4) . . . . ?
C23 C24 C25 O8 170.0(3) . . . . ?
C32 C24 C25 O8 -7.4(5) . . . . ?
C23 C24 C25 C26 -3.5(6) . . . . ?
C32 C24 C25 C26 179.0(4) . . . . ?
O8 C25 C26 C27 -172.9(3) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
O8 C25 C26 C28 0.5(5) . . . . ?
C24 C25 C26 C28 173.9(3) . . . . ?
C23 C22 C27 C26 -4.4(5) . . . . ?
C21 C22 C27 C26 166.8(3) . . . . ?
C25 C26 C27 C22 3.6(6) . . . . ?
C28 C26 C27 C22 -169.9(3) . . . . ?
C6 C1 C28 C67 -25.9(5) . . . . ?
C2 C1 C28 C67 149.6(3) . . . . ?
C6 C1 C28 C26 98.5(4) . . . . ?
C2 C1 C28 C26 -86.0(4) . . . . ?
C27 C26 C28 C1 -58.9(5) . . . . ?
C25 C26 C28 C1 127.8(4) . . . . ?
C27 C26 C28 C67 67.2(4) . . . . ?
C25 C26 C28 C67 -106.1(4) . . . . ?
C2 O1 C33 C34 126.7(4) . . . . ?
O1 C33 C34 C35 20.8(7) . . . . ?
C33 C34 C35 C36 -0.2(9) . . . . ?
C25 O8 C36 C35 139.5(4) . . . . ?
C34 C35 C36 O8 -109.9(5) . . . . ?
C4 O2 C37 C38 -136.4(4) . . . . ?
O2 C37 C38 C39 -5.8(7) . . . . ?
C37 C38 C39 C40 -3.3(9) . . . . ?
C9 O3 C40 C39 -145.1(4) . . . . ?
C38 C39 C40 O3 106.1(5) . . . . ?
C11 O4 C41 C42 140.5(4) . . . . ?
O4 C41 C42 C43 -109.5(5) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C16 O5 C44 C43 124.8(4) . . . . ?
C42 C43 C44 O5 30.2(6) . . . . ?
C18 O6 C45 C46 -113.8(4) . . . . ?
O6 C45 C46 C47 -36.5(7) . . . . ?
C45 C46 C47 C48 -1.2(8) . . . . ?
C23 O7 C48 C47 -134.3(4) . . . . ?
C46 C47 C48 O7 114.4(5) . . . . ?
C5 C7 C49 C50 67.3(4) . . . . ?
C8 C7 C49 C50 -165.2(3) . . . . ?
C7 C49 C50 C51 -174.0(4) . . . . ?
C49 C50 C51 C52 -58.2(6) . . . . ?
C50 C51 C52 C53 -170.9(6) . . . . ?
C51 C52 C53 C54 -177.2(6) . . . . ?
C12 C14 C55 C56 62.8(4) . . . . ?
C15 C14 C55 C56 -172.1(3) . . . . ?
C14 C55 C56 C57 -165.0(3) . . . . ?
C55 C56 C57 C58 -166.3(3) . . . . ?
C56 C57 C58 C59 74.5(5) . . . . ?
C57 C58 C59 C60 179.7(4) . . . . ?
C19 C21 C61 C62 178.0(3) . . . . ?
C22 C21 C61 C62 -55.3(4) . . . . ?
C21 C61 C62 C63 -178.6(3) . . . . ?
C61 C62 C63 C64 -162.7(4) . . . . ?
C62 C63 C64 C65 174.5(4) . . . . ?
C63 C64 C65 C66 -175.2(4) . . . . ?
C1 C28 C67 C68 -168.1(3) . . . . ?
C26 C28 C67 C68 65.5(4) . . . . ?
C28 C67 C68 C69 -173.0(4) . . . . ?
C67 C68 C69 C70 177.1(4) . . . . ?
C68 C69 C70 C71 76.8(6) . . . . ?
C69 C70 C71 C72 -177.4(5) . . . . ?
C106 C101 C102 C103 -1.6(5) . . . . ?
C128 C101 C102 C103 -179.9(3) . . . . ?
C106 C101 C102 O101 178.7(3) . . . . ?
C128 C101 C102 O101 0.3(5) . . . . ?
C133 O101 C102 C103 81.9(4) . . . . ?
C133 O101 C102 C101 -98.3(4) . . . . ?
C101 C102 C103 C104 2.5(5) . . . . ?
O101 C102 C103 C104 -177.8(3) . . . . ?
C101 C102 C103 C129 -177.7(3) . . . . ?
O101 C102 C103 C129 2.0(5) . . . . ?
C137 O102 C104 C105 103.2(4) . . . . ?
C137 O102 C104 C103 -76.5(4) . . . . ?
C102 C103 C104 O102 179.0(3) . . . . ?
C129 C103 C104 O102 -0.9(5) . . . . ?
C102 C103 C104 C105 -0.7(5) . . . . ?
C129 C103 C104 C105 179.4(3) . . . . ?
O102 C104 C105 C106 178.6(3) . . . . ?
C103 C104 C105 C106 -1.7(5) . . . . ?
O102 C104 C105 C107 -3.6(5) . . . . ?
C103 C104 C105 C107 176.1(3) . . . . ?
C102 C101 C106 C105 -1.1(5) . . . . ?
C128 C101 C106 C105 177.2(3) . . . . ?
C104 C105 C106 C101 2.7(5) . . . . ?
C107 C105 C106 C101 -175.0(3) . . . . ?
C106 C105 C107 C108 -98.3(4) . . . . ?
C104 C105 C107 C108 84.1(4) . . . . ?
C106 C105 C107 C149 27.8(5) . . . . ?
C104 C105 C107 C149 -149.9(3) . . . . ?
C105 C107 C108 C109 -125.6(4) . . . . ?
C149 C107 C108 C109 106.4(4) . . . . ?
C105 C107 C108 C113 59.4(5) . . . . ?
C149 C107 C108 C113 -68.6(4) . . . . ?
C113 C108 C109 C110 -0.4(5) . . . . ?
C107 C108 C109 C110 -175.5(3) . . . . ?
C113 C108 C109 O103 177.7(3) . . . . ?
C107 C108 C109 O103 2.5(5) . . . . ?
C140 O103 C109 C108 99.5(4) . . . . ?
C140 O103 C109 C110 -82.3(4) . . . . ?
C108 C109 C110 C111 -0.3(5) . . . . ?
O103 C109 C110 C111 -178.4(3) . . . . ?
C108 C109 C110 C130 177.2(3) . . . . ?
O103 C109 C110 C130 -0.8(5) . . . . ?
C141 O104 C111 C110 72.5(4) . . . . ?
C141 O104 C111 C112 -109.3(4) . . . . ?
C109 C110 C111 O104 179.3(3) . . . . ?
C130 C110 C111 O104 1.8(5) . . . . ?
C109 C110 C111 C112 1.2(5) . . . . ?
C130 C110 C111 C112 -176.3(3) . . . . ?
O104 C111 C112 C113 -179.5(3) . . . . ?
C110 C111 C112 C113 -1.3(5) . . . . ?
O104 C111 C112 C114 -2.1(5) . . . . ?
C110 C111 C112 C114 176.0(3) . . . . ?
C109 C108 C113 C112 0.2(5) . . . . ?
C107 C108 C113 C112 175.5(3) . . . . ?
C111 C112 C113 C108 0.6(5) . . . . ?
C114 C112 C113 C108 -176.8(3) . . . . ?
C113 C112 C114 C115 -62.7(4) . . . . ?
C111 C112 C114 C115 120.0(4) . . . . ?
C113 C112 C114 C155 64.5(4) . . . . ?
C111 C112 C114 C155 -112.8(4) . . . . ?
C112 C114 C115 C116 -82.2(4) . . . . ?
C155 C114 C115 C116 151.4(3) . . . . ?
C112 C114 C115 C120 101.8(4) . . . . ?
C155 C114 C115 C120 -24.5(5) . . . . ?
C120 C115 C116 C117 0.4(5) . . . . ?
C114 C115 C116 C117 -175.8(3) . . . . ?
C120 C115 C116 O105 -178.8(3) . . . . ?
C114 C115 C116 O105 5.0(5) . . . . ?
C144 O105 C116 C115 -103.8(4) . . . . ?
C144 O105 C116 C117 77.0(4) . . . . ?
C115 C116 C117 C118 1.4(6) . . . . ?
O105 C116 C117 C118 -179.4(3) . . . . ?
C115 C116 C117 C131 -177.3(4) . . . . ?
O105 C116 C117 C131 1.9(5) . . . . ?
C145 O106 C118 C119 99.5(4) . . . . ?
C145 O106 C118 C117 -82.4(4) . . . . ?
C116 C117 C118 C119 -1.6(5) . . . . ?
C131 C117 C118 C119 177.1(4) . . . . ?
C116 C117 C118 O106 -179.5(3) . . . . ?
C131 C117 C118 O106 -0.9(5) . . . . ?
O106 C118 C119 C120 178.0(3) . . . . ?
C117 C118 C119 C120 0.0(5) . . . . ?
O106 C118 C119 C121 -4.6(5) . . . . ?
C117 C118 C119 C121 177.4(3) . . . . ?
C118 C119 C120 C115 1.9(5) . . . . ?
C121 C119 C120 C115 -175.5(3) . . . . ?
C116 C115 C120 C119 -2.1(5) . . . . ?
C114 C115 C120 C119 174.0(3) . . . . ?
C118 C119 C121 C122 86.9(4) . . . . ?
C120 C119 C121 C122 -95.8(4) . . . . ?
C118 C119 C121 C161 -146.0(3) . . . . ?
C120 C119 C121 C161 31.3(5) . . . . ?
C119 C121 C122 C127 60.2(5) . . . . ?
C161 C121 C122 C127 -68.5(4) . . . . ?
C119 C121 C122 C123 -124.0(4) . . . . ?
C161 C121 C122 C123 107.3(4) . . . . ?
C127 C122 C123 C124 0.8(6) . . . . ?
C121 C122 C123 C124 -175.1(3) . . . . ?
C127 C122 C123 O107 177.8(3) . . . . ?
C121 C122 C123 O107 1.9(5) . . . . ?
C148 O107 C123 C124 -81.3(4) . . . . ?
C148 O107 C123 C122 101.6(4) . . . . ?
C122 C123 C124 C125 -1.7(6) . . . . ?
O107 C123 C124 C125 -178.7(3) . . . . ?
C122 C123 C124 C132 175.3(4) . . . . ?
O107 C123 C124 C132 -1.7(6) . . . . ?
C123 C124 C125 O108 177.4(3) . . . . ?
C132 C124 C125 O108 0.4(6) . . . . ?
C123 C124 C125 C126 2.1(6) . . . . ?
C132 C124 C125 C126 -174.9(4) . . . . ?
C136 O108 C125 C124 76.9(4) . . . . ?
C136 O108 C125 C126 -107.6(4) . . . . ?
C124 C125 C126 C127 -1.6(6) . . . . ?
O108 C125 C126 C127 -177.0(3) . . . . ?
C124 C125 C126 C128 175.4(4) . . . . ?
O108 C125 C126 C128 0.0(5) . . . . ?
C123 C122 C127 C126 -0.3(6) . . . . ?
C121 C122 C127 C126 175.7(3) . . . . ?
C125 C126 C127 C122 0.6(5) . . . . ?
C128 C126 C127 C122 -176.3(3) . . . . ?
C127 C126 C128 C101 -62.3(5) . . . . ?
C125 C126 C128 C101 120.9(4) . . . . ?
C127 C126 C128 C167 67.0(4) . . . . ?
C125 C126 C128 C167 -109.8(4) . . . . ?
C106 C101 C128 C126 100.8(4) . . . . ?
C102 C101 C128 C126 -81.0(4) . . . . ?
C106 C101 C128 C167 -27.5(5) . . . . ?
C102 C101 C128 C167 150.7(3) . . . . ?
C102 O101 C133 C134 152.5(4) . . . . ?
O101 C133 C134 C135 -3.1(7) . . . . ?
C133 C134 C135 C136 -0.5(9) . . . . ?
C125 O108 C136 C135 151.6(3) . . . . ?
C134 C135 C136 O108 -86.4(6) . . . . ?
C104 O102 C137 C138 -146.7(3) . . . . ?
O102 C137 C138 C139 -1.4(7) . . . . ?
C137 C138 C139 C140 0.4(8) . . . . ?
C109 O103 C140 C139 -150.0(3) . . . . ?
C138 C139 C140 O103 94.5(5) . . . . ?
C111 O104 C141 C142 153.6(3) . . . . ?
O104 C141 C142 C143 -83.5(5) . . . . ?
C141 C142 C143 C144 3.6(8) . . . . ?
C116 O105 C144 C143 159.3(3) . . . . ?
C142 C143 C144 O105 -10.6(7) . . . . ?
C118 O106 C145 C146 -152.5(3) . . . . ?
O106 C145 C146 C147 8.6(7) . . . . ?
C145 C146 C147 C148 -1.5(8) . . . . ?
C123 O107 C148 C147 -152.4(3) . . . . ?
C146 C147 C148 O107 89.9(6) . . . . ?
C105 C107 C149 C150 169.8(3) . . . . ?
C108 C107 C149 C150 -62.6(4) . . . . ?
C107 C149 C150 C151 175.8(3) . . . . ?
C149 C150 C151 C152 -177.1(4) . . . . ?
C150 C151 C152 C153 177.2(4) . . . . ?
C151 C152 C153 C154 180.0(5) . . . . ?
C115 C114 C155 C156 -163.5(3) . . . . ?
C112 C114 C155 C156 69.4(4) . . . . ?
C114 C155 C156 C157 -177.4(4) . . . . ?
C155 C156 C157 C158 -54.0(6) . . . . ?
C156 C157 C158 C159 -174.8(5) . . . . ?
C157 C158 C159 C160 -170.0(7) . . . . ?
C119 C121 C161 C162 160.4(3) . . . . ?
C122 C121 C161 C162 -71.0(4) . . . . ?
C121 C161 C162 C163 177.2(3) . . . . ?
C161 C162 C163 C164 173.6(3) . . . . ?
C162 C163 C164 C165 177.5(4) . . . . ?
C163 C164 C165 C166 177.2(4) . . . . ?
C126 C128 C167 C168 64.8(4) . . . . ?
C101 C128 C167 C168 -166.4(4) . . . . ?
C128 C167 C168 C169 -107.0(5) . . . . ?
C167 C168 C169 C170 -177.7(5) . . . . ?
C168 C169 C170 C171 171.5(8) . . . . ?
C169 C170 C171 C172 -120.0(12) . . . . ?
C3S O1S C1S O2S 2.8(10) . . . . ?
C3S O1S C1S C2S -176.9(6) . . . . ?
C1S O1S C3S C4S 178.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.0
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.047
# END OF CIF


data_Compound10
_database_code_depnum_ccdc_archive 'CCDC 654500'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'Tetrabromo tetranonyl tetra-allyloxy Calix(4)resorcinarene'
_chemical_melting_point          ?
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C88 H124 Br4 O8'
_chemical_formula_sum            'C88 H124 Br4 O8'
_chemical_formula_weight         1629.51

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'
Br Br -0.2901 2.4595 '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_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_cell_setting           Monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.966(3)
_cell_length_b                   18.963(2)
_cell_length_c                   16.2325(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.015(5)
_cell_angle_gamma                90
_cell_volume                     8299.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    16290
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      26.0

_exptl_crystal_description       lath
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85423
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         26.0
_reflns_number_total             16306
_reflns_number_gt                10023
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_cell_refinement       
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2002)'

_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^)+(0.0612P)^2^+1.9478P] 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         16306
_refine_ls_number_parameters     897
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.130
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_ref         0.158
_refine_ls_wR_factor_gt          0.136
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Br1 Br 0.25188(2) 0.75202(3) 0.67269(3) 0.02358(14) Uani 1 1 d . . .
Br2 Br 0.52071(2) 0.71589(3) 0.38442(4) 0.03566(17) Uani 1 1 d . . .
Br3 Br 0.25159(2) 0.55259(3) 0.58639(3) 0.02866(15) Uani 1 1 d . . .
Br4 Br -0.01665(2) 0.71202(3) 0.31838(4) 0.03951(17) Uani 1 1 d . . .
O1 O 0.16138(14) 0.78575(17) 0.5613(2) 0.0234(8) Uani 1 1 d . . .
O2 O 0.34004(14) 0.78628(16) 0.56251(19) 0.0218(8) Uani 1 1 d . . .
O3 O 0.44908(14) 0.83556(17) 0.4125(2) 0.0255(9) Uani 1 1 d . . .
O4 O 0.45315(13) 0.59231(17) 0.3251(2) 0.0231(8) Uani 1 1 d . . .
O5 O 0.34153(14) 0.56257(16) 0.4754(2) 0.0229(8) Uani 1 1 d . B .
O6 O 0.16276(14) 0.55905(18) 0.4639(2) 0.0260(9) Uani 1 1 d . . .
O7 O 0.05578(14) 0.59458(19) 0.2716(2) 0.0319(10) Uani 1 1 d . . .
O8 O 0.05035(14) 0.82666(17) 0.3908(2) 0.0259(9) Uani 1 1 d . . .
C1 C 0.2508(2) 0.7821(2) 0.5598(3) 0.0179(11) Uani 1 1 d . . .
C2 C 0.2960(2) 0.7952(2) 0.5221(3) 0.0199(12) Uani 1 1 d . . .
C3 C 0.2948(2) 0.8244(2) 0.4426(3) 0.0187(12) Uani 1 1 d . . .
C4 C 0.2493(2) 0.8369(2) 0.4047(3) 0.0181(12) Uani 1 1 d . . .
H4 H 0.2488 0.8560 0.3506 0.022 Uiso 1 1 calc R . .
C5 C 0.2044(2) 0.8228(2) 0.4416(3) 0.0195(12) Uani 1 1 d . . .
C6 C 0.2055(2) 0.7944(2) 0.5212(3) 0.0200(12) Uani 1 1 d . . .
C7 C 0.1446(2) 0.7138(3) 0.5734(3) 0.0283(13) Uani 1 1 d . . .
H7A H 0.1731 0.6824 0.5850 0.034 Uiso 1 1 calc R . .
H7B H 0.1268 0.6965 0.5235 0.034 Uiso 1 1 calc R . .
C8 C 0.1106(2) 0.7154(3) 0.6450(3) 0.0344(15) Uani 1 1 d . . .
H8 H 0.1236 0.7325 0.6960 0.041 Uiso 1 1 calc R . .
C9 C 0.0645(3) 0.6951(3) 0.6429(4) 0.0483(18) Uani 1 1 d . . .
H9A H 0.0502 0.6777 0.5930 0.058 Uiso 1 1 calc R . .
H9B H 0.0452 0.6977 0.6912 0.058 Uiso 1 1 calc R . .
C10 C 0.3568(2) 0.7141(3) 0.5741(3) 0.0247(13) Uani 1 1 d . . .
H10A H 0.3743 0.6976 0.5246 0.030 Uiso 1 1 calc R . .
H10B H 0.3281 0.6827 0.5833 0.030 Uiso 1 1 calc R . .
C11 C 0.3908(2) 0.7128(3) 0.6467(3) 0.0310(14) Uani 1 1 d . . .
H11 H 0.3799 0.7344 0.6960 0.037 Uiso 1 1 calc R . .
C12 C 0.4339(3) 0.6845(3) 0.6477(4) 0.0470(18) Uani 1 1 d . . .
H12A H 0.4460 0.6624 0.5996 0.056 Uiso 1 1 calc R . .
H12B H 0.4537 0.6856 0.6966 0.056 Uiso 1 1 calc R . .
C13 C 0.3441(2) 0.8416(2) 0.4022(3) 0.0186(12) Uani 1 1 d . . .
H13 H 0.3645 0.8670 0.4448 0.022 Uiso 1 1 calc R . .
C14 C 0.3405(2) 0.8910(2) 0.3274(3) 0.0237(13) Uani 1 1 d . . .
H14A H 0.3728 0.8911 0.2993 0.028 Uiso 1 1 calc R . .
H14B H 0.3153 0.8723 0.2881 0.028 Uiso 1 1 calc R . .
C15 C 0.3269(2) 0.9670(2) 0.3493(3) 0.0239(13) Uani 1 1 d . . .
H15A H 0.3003 0.9664 0.3907 0.029 Uiso 1 1 calc R . .
H15B H 0.3562 0.9904 0.3747 0.029 Uiso 1 1 calc R . .
C16 C 0.3093(2) 1.0100(3) 0.2752(3) 0.0285(14) Uani 1 1 d . . .
H16A H 0.2772 0.9906 0.2552 0.034 Uiso 1 1 calc R . .
H16B H 0.3335 1.0040 0.2305 0.034 Uiso 1 1 calc R . .
C17 C 0.3029(2) 1.0888(3) 0.2915(4) 0.0331(15) Uani 1 1 d . . .
H17A H 0.2813 1.1090 0.2475 0.040 Uiso 1 1 calc R . .
H17B H 0.2857 1.0949 0.3444 0.040 Uiso 1 1 calc R . .
C18 C 0.3504(2) 1.1292(3) 0.2949(3) 0.0333(15) Uani 1 1 d . . .
H18A H 0.3667 1.1249 0.2410 0.040 Uiso 1 1 calc R . .
H18B H 0.3726 1.1074 0.3370 0.040 Uiso 1 1 calc R . .
C19 C 0.3446(2) 1.2076(3) 0.3153(4) 0.0334(14) Uani 1 1 d . . .
H19A H 0.3207 1.2287 0.2755 0.040 Uiso 1 1 calc R . .
H19B H 0.3303 1.2119 0.3708 0.040 Uiso 1 1 calc R . .
C20 C 0.3916(2) 1.2493(3) 0.3137(4) 0.0395(16) Uani 1 1 d . . .
H20A H 0.4048 1.2475 0.2572 0.047 Uiso 1 1 calc R . .
H20B H 0.4163 1.2263 0.3508 0.047 Uiso 1 1 calc R . .
C21 C 0.3868(2) 1.3261(3) 0.3391(4) 0.0395(16) Uani 1 1 d . . .
H21A H 0.3606 1.3486 0.3046 0.047 Uiso 1 1 calc R . .
H21B H 0.3761 1.3281 0.3970 0.047 Uiso 1 1 calc R . .
C22 C 0.4339(3) 1.3677(3) 0.3312(5) 0.055(2) Uani 1 1 d . . .
H22A H 0.4280 1.4167 0.3478 0.083 Uiso 1 1 calc R . .
H22B H 0.4446 1.3666 0.2738 0.083 Uiso 1 1 calc R . .
H22C H 0.4598 1.3470 0.3668 0.083 Uiso 1 1 calc R . .
C23 C 0.4513(2) 0.7148(3) 0.3684(3) 0.0250(12) Uani 1 1 d . . .
C24 C 0.4271(2) 0.6536(3) 0.3404(3) 0.0216(12) Uani 1 1 d . . .
C25 C 0.3758(2) 0.6525(2) 0.3341(3) 0.0207(12) Uani 1 1 d . . .
C26 C 0.3495(2) 0.7133(2) 0.3542(3) 0.0177(11) Uani 1 1 d . . .
H26 H 0.3143 0.7126 0.3496 0.021 Uiso 1 1 calc R . .
C27 C 0.3729(2) 0.7752(2) 0.3807(3) 0.0181(11) Uani 1 1 d . . .
C28 C 0.4238(2) 0.7752(2) 0.3876(3) 0.0219(13) Uani 1 1 d . . .
C29 C 0.4607(2) 0.8366(3) 0.5007(3) 0.0290(14) Uani 1 1 d . . .
H29A H 0.4799 0.7941 0.5165 0.035 Uiso 1 1 calc R . .
H29B H 0.4297 0.8373 0.5326 0.035 Uiso 1 1 calc R . .
C30 C 0.4899(3) 0.9004(3) 0.5177(4) 0.0400(16) Uani 1 1 d . . .
H30 H 0.4738 0.9448 0.5128 0.048 Uiso 1 1 calc R . .
C31 C 0.5361(3) 0.8999(4) 0.5390(4) 0.0465(18) Uani 1 1 d . . .
H31A H 0.5533 0.8563 0.5444 0.056 Uiso 1 1 calc R . .
H31B H 0.5530 0.9430 0.5492 0.056 Uiso 1 1 calc R . .
C32 C 0.4827(2) 0.5915(3) 0.2519(3) 0.0288(14) Uani 1 1 d . . .
H32A H 0.5163 0.6101 0.2645 0.035 Uiso 1 1 calc R . .
H32B H 0.4671 0.6216 0.2088 0.035 Uiso 1 1 calc R . .
C33 C 0.4861(2) 0.5178(3) 0.2222(3) 0.0349(15) Uani 1 1 d . . .
H33 H 0.4559 0.4950 0.2073 0.042 Uiso 1 1 calc R . .
C34 C 0.5267(3) 0.4817(3) 0.2147(4) 0.0410(16) Uani 1 1 d . . .
H34A H 0.5578 0.5025 0.2289 0.049 Uiso 1 1 calc R . .
H34B H 0.5254 0.4345 0.1950 0.049 Uiso 1 1 calc R . .
C35 C 0.3495(2) 0.5851(2) 0.3064(3) 0.0206(12) Uani 1 1 d . . .
H35 H 0.3704 0.5451 0.3271 0.025 Uiso 1 1 calc R . .
C36 C 0.3488(2) 0.5796(2) 0.2116(3) 0.0208(12) Uani 1 1 d . . .
H36A H 0.3236 0.6126 0.1890 0.025 Uiso 1 1 calc R . .
H36B H 0.3815 0.5945 0.1910 0.025 Uiso 1 1 calc R . .
C37 C 0.3374(2) 0.5052(2) 0.1797(3) 0.0231(13) Uani 1 1 d . . .
H37A H 0.3566 0.4706 0.2131 0.028 Uiso 1 1 calc R . .
H37B H 0.3017 0.4952 0.1873 0.028 Uiso 1 1 calc R . .
C38 C 0.3496(2) 0.4951(3) 0.0894(3) 0.0287(14) Uani 1 1 d . . .
H38A H 0.3854 0.5044 0.0821 0.034 Uiso 1 1 calc R . .
H38B H 0.3309 0.5302 0.0562 0.034 Uiso 1 1 calc R . .
C39 C 0.3376(2) 0.4213(3) 0.0564(3) 0.0293(14) Uani 1 1 d . . .
H39A H 0.3013 0.4139 0.0584 0.035 Uiso 1 1 calc R . .
H39B H 0.3474 0.4187 -0.0020 0.035 Uiso 1 1 calc R . .
C40 C 0.3634(2) 0.3620(3) 0.1038(3) 0.0346(15) Uani 1 1 d . . .
H40A H 0.3510 0.3617 0.1609 0.041 Uiso 1 1 calc R . .
H40B H 0.3994 0.3722 0.1069 0.041 Uiso 1 1 calc R . .
C41 C 0.3560(2) 0.2881(3) 0.0666(4) 0.0365(15) Uani 1 1 d . . .
H41A H 0.3692 0.2883 0.0101 0.044 Uiso 1 1 calc R . .
H41B H 0.3759 0.2541 0.0995 0.044 Uiso 1 1 calc R . .
C42 C 0.3034(2) 0.2626(3) 0.0626(4) 0.0375(16) Uani 1 1 d . . .
H42A H 0.2848 0.2905 0.0208 0.045 Uiso 1 1 calc R . .
H42B H 0.2879 0.2709 0.1165 0.045 Uiso 1 1 calc R . .
C43 C 0.2990(3) 0.1850(3) 0.0412(4) 0.0436(17) Uani 1 1 d . . .
H43A H 0.3158 0.1767 -0.0116 0.052 Uiso 1 1 calc R . .
H43B H 0.3167 0.1573 0.0842 0.052 Uiso 1 1 calc R . .
C44 C 0.2472(3) 0.1583(4) 0.0336(5) 0.062(2) Uani 1 1 d . . .
H44A H 0.2477 0.1087 0.0167 0.093 Uiso 1 1 calc R . .
H44B H 0.2289 0.1861 -0.0078 0.093 Uiso 1 1 calc R . .
H44C H 0.2309 0.1625 0.0869 0.093 Uiso 1 1 calc R . .
C45 C 0.2520(2) 0.5587(2) 0.4685(3) 0.0214(12) Uani 1 1 d . . .
C46 C 0.2979(2) 0.5645(2) 0.4307(3) 0.0199(12) Uani 1 1 d . . .
C47 C 0.2989(2) 0.5765(2) 0.3462(3) 0.0179(12) Uani 1 1 d . . .
C48 C 0.2543(2) 0.5830(2) 0.3038(3) 0.0202(12) Uani 1 1 d . . .
H48 H 0.2551 0.5932 0.2465 0.024 Uiso 1 1 calc R . .
C49 C 0.2080(2) 0.5752(2) 0.3405(3) 0.0203(12) Uani 1 1 d . . .
C50 C 0.35910(19) 0.4924(3) 0.4940(3) 0.0318(14) Uani 1 1 d D . .
H50A H 0.3714 0.4692 0.4437 0.038 Uiso 0.50 1 calc PR A 1
H50B H 0.3321 0.4633 0.5168 0.038 Uiso 0.50 1 calc PR A 1
H50C H 0.3515 0.4605 0.4472 0.038 Uiso 0.50 1 calc PR A 2
H50D H 0.3424 0.4740 0.5434 0.038 Uiso 0.50 1 calc PR A 2
C51A C 0.3995(3) 0.5013(6) 0.5551(5) 0.037(2) Uiso 0.50 1 d PD B 1
H51A H 0.3931 0.5274 0.6038 0.045 Uiso 0.50 1 calc PR B 1
C52A C 0.4443(2) 0.4749(8) 0.5455(8) 0.058(3) Uiso 0.50 1 d PD B 1
H52A H 0.4516 0.4487 0.4974 0.069 Uiso 0.50 1 calc PR B 1
H52B H 0.4692 0.4821 0.5868 0.069 Uiso 0.50 1 calc PR B 1
C51B C 0.41297(19) 0.4956(6) 0.5090(6) 0.037(2) Uiso 0.50 1 d PD B 2
H51B H 0.4328 0.5196 0.4702 0.045 Uiso 0.50 1 calc PR B 2
C52B C 0.4350(3) 0.4668(8) 0.5739(7) 0.058(3) Uiso 0.50 1 d PD B 2
H52C H 0.4159 0.4425 0.6135 0.069 Uiso 0.50 1 calc PR B 2
H52D H 0.4700 0.4702 0.5809 0.069 Uiso 0.50 1 calc PR B 2
C53 C 0.1595(2) 0.5830(3) 0.2939(3) 0.0220(12) Uani 1 1 d . . .
H53 H 0.1388 0.5414 0.3091 0.026 Uiso 1 1 calc R . .
C54 C 0.1634(2) 0.5818(2) 0.1990(3) 0.0229(12) Uani 1 1 d . . .
H54A H 0.1314 0.5973 0.1741 0.028 Uiso 1 1 calc R . .
H54B H 0.1892 0.6157 0.1821 0.028 Uiso 1 1 calc R . .
C55 C 0.1762(2) 0.5092(2) 0.1661(3) 0.0235(13) Uani 1 1 d . . .
H55A H 0.2057 0.4913 0.1964 0.028 Uiso 1 1 calc R . .
H55B H 0.1483 0.4768 0.1772 0.028 Uiso 1 1 calc R . .
C56 C 0.1864(2) 0.5081(3) 0.0753(3) 0.0259(13) Uani 1 1 d . . .
H56A H 0.2168 0.5357 0.0650 0.031 Uiso 1 1 calc R . .
H56B H 0.1585 0.5312 0.0453 0.031 Uiso 1 1 calc R . .
C57 C 0.1930(2) 0.4333(3) 0.0414(3) 0.0281(14) Uani 1 1 d . . .
H57A H 0.2087 0.4362 -0.0131 0.034 Uiso 1 1 calc R . .
H57B H 0.2157 0.4069 0.0787 0.034 Uiso 1 1 calc R . .
C58 C 0.1448(2) 0.3931(3) 0.0327(3) 0.0288(14) Uani 1 1 d . . .
H58A H 0.1234 0.4170 -0.0088 0.035 Uiso 1 1 calc R . .
H58B H 0.1275 0.3943 0.0859 0.035 Uiso 1 1 calc R . .
C59 C 0.1517(2) 0.3166(3) 0.0071(3) 0.0308(14) Uani 1 1 d . . .
H59A H 0.1725 0.3151 -0.0425 0.037 Uiso 1 1 calc R . .
H59B H 0.1696 0.2913 0.0518 0.037 Uiso 1 1 calc R . .
C60 C 0.1034(2) 0.2787(3) -0.0116(4) 0.0337(14) Uani 1 1 d . . .
H60A H 0.0860 0.3031 -0.0576 0.040 Uiso 1 1 calc R . .
H60B H 0.0821 0.2817 0.0373 0.040 Uiso 1 1 calc R . .
C61 C 0.1101(3) 0.2017(3) -0.0343(4) 0.0419(17) Uani 1 1 d . . .
H61A H 0.1219 0.1753 0.0148 0.050 Uiso 1 1 calc R . .
H61B H 0.1356 0.1978 -0.0770 0.050 Uiso 1 1 calc R . .
C62 C 0.0618(3) 0.1689(3) -0.0664(5) 0.058(2) Uani 1 1 d . . .
H62A H 0.0674 0.1192 -0.0799 0.087 Uiso 1 1 calc R . .
H62B H 0.0505 0.1941 -0.1160 0.087 Uiso 1 1 calc R . .
H62C H 0.0365 0.1724 -0.0240 0.087 Uiso 1 1 calc R . .
C63 C 0.0526(2) 0.7089(3) 0.3361(3) 0.0259(13) Uani 1 1 d . . .
C64 C 0.0774(2) 0.7678(3) 0.3678(3) 0.0226(13) Uani 1 1 d . . .
C65 C 0.1284(2) 0.7692(2) 0.3737(3) 0.0193(12) Uani 1 1 d . . .
C66 C 0.1547(2) 0.7090(2) 0.3507(3) 0.0210(12) Uani 1 1 d . . .
H66 H 0.1898 0.7090 0.3558 0.025 Uiso 1 1 calc R . .
C67 C 0.1306(2) 0.6486(3) 0.3203(3) 0.0215(12) Uani 1 1 d . . .
C68 C 0.0796(2) 0.6496(3) 0.3113(3) 0.0253(13) Uani 1 1 d . . .
C69 C 0.0324(2) 0.5454(3) 0.3213(4) 0.0407(16) Uani 1 1 d . . .
H69A H 0.0120 0.5694 0.3629 0.049 Uiso 1 1 calc R . .
H69B H 0.0573 0.5155 0.3503 0.049 Uiso 1 1 calc R . .
C70 C 0.0005(4) 0.5015(5) 0.2657(5) 0.086(3) Uani 1 1 d . . .
H70 H -0.0279 0.5238 0.2420 0.103 Uiso 1 1 calc R . .
C71 C 0.0073(5) 0.4384(5) 0.2471(5) 0.108(4) Uani 1 1 d . . .
H71A H 0.0351 0.4137 0.2693 0.129 Uiso 1 1 calc R . .
H71B H -0.0154 0.4150 0.2109 0.129 Uiso 1 1 calc R . .
C72 C 0.0345(2) 0.8227(3) 0.4758(3) 0.0290(14) Uani 1 1 d . . .
H72A H 0.0638 0.8173 0.5131 0.035 Uiso 1 1 calc R . .
H72B H 0.0126 0.7814 0.4832 0.035 Uiso 1 1 calc R . .
C73 C 0.0077(2) 0.8880(3) 0.4958(3) 0.0341(15) Uani 1 1 d . . .
H73 H -0.0166 0.9051 0.4576 0.041 Uiso 1 1 calc R . .
C74 C 0.0157(3) 0.9237(3) 0.5642(4) 0.060(2) Uani 1 1 d . . .
H74A H 0.0398 0.9076 0.6033 0.072 Uiso 1 1 calc R . .
H74B H -0.0025 0.9656 0.5745 0.072 Uiso 1 1 calc R . .
C75 C 0.1546(2) 0.8373(2) 0.3998(3) 0.0214(12) Uani 1 1 d . . .
H75 H 0.1333 0.8598 0.4423 0.026 Uiso 1 1 calc R . .
C76 C 0.1546(2) 0.8877(2) 0.3257(3) 0.0218(12) Uani 1 1 d . . .
H76A H 0.1805 0.8722 0.2872 0.026 Uiso 1 1 calc R . .
H76B H 0.1222 0.8838 0.2963 0.026 Uiso 1 1 calc R . .
C77 C 0.1636(2) 0.9649(2) 0.3471(3) 0.0253(13) Uani 1 1 d . . .
H77A H 0.1980 0.9707 0.3684 0.030 Uiso 1 1 calc R . .
H77B H 0.1408 0.9792 0.3912 0.030 Uiso 1 1 calc R . .
C78 C 0.1556(2) 1.0129(3) 0.2723(3) 0.0282(14) Uani 1 1 d . . .
H78A H 0.1818 1.0032 0.2320 0.034 Uiso 1 1 calc R . .
H78B H 0.1233 1.0012 0.2458 0.034 Uiso 1 1 calc R . .
C79 C 0.1562(2) 1.0911(3) 0.2930(3) 0.0284(14) Uani 1 1 d . . .
H79A H 0.1890 1.1035 0.3173 0.034 Uiso 1 1 calc R . .
H79B H 0.1308 1.1008 0.3348 0.034 Uiso 1 1 calc R . .
C80 C 0.1462(2) 1.1372(3) 0.2176(3) 0.0320(14) Uani 1 1 d . . .
H80A H 0.1138 1.1233 0.1927 0.038 Uiso 1 1 calc R . .
H80B H 0.1720 1.1276 0.1765 0.038 Uiso 1 1 calc R . .
C81 C 0.1451(2) 1.2171(3) 0.2349(4) 0.0337(14) Uani 1 1 d . . .
H81A H 0.1330 1.2416 0.1847 0.040 Uiso 1 1 calc R . .
H81B H 0.1211 1.2262 0.2791 0.040 Uiso 1 1 calc R . .
C82 C 0.1947(2) 1.2485(3) 0.2605(3) 0.0313(14) Uani 1 1 d . . .
H82A H 0.2200 1.2343 0.2203 0.038 Uiso 1 1 calc R . .
H82B H 0.2048 1.2292 0.3150 0.038 Uiso 1 1 calc R . .
C83 C 0.1931(2) 1.3289(3) 0.2657(4) 0.0384(16) Uani 1 1 d . . .
H83A H 0.1837 1.3481 0.2109 0.046 Uiso 1 1 calc R . .
H83B H 0.1672 1.3430 0.3049 0.046 Uiso 1 1 calc R . .
C84 C 0.2423(3) 1.3609(3) 0.2931(4) 0.0446(17) Uani 1 1 d . . .
H84A H 0.2393 1.4124 0.2947 0.067 Uiso 1 1 calc R . .
H84B H 0.2680 1.3477 0.2541 0.067 Uiso 1 1 calc R . .
H84C H 0.2513 1.3434 0.3481 0.067 Uiso 1 1 calc R . .
C85 C 0.2077(2) 0.5627(2) 0.4251(3) 0.0180(11) Uani 1 1 d . . .
C86 C 0.1482(2) 0.4893(3) 0.4887(4) 0.0352(15) Uani 1 1 d . . .
H86A H 0.1738 0.4692 0.5262 0.042 Uiso 1 1 calc R . .
H86B H 0.1453 0.4585 0.4396 0.042 Uiso 1 1 calc R . .
C87 C 0.0998(3) 0.4916(4) 0.5312(4) 0.054(2) Uani 1 1 d . . .
H87 H 0.0913 0.4516 0.5633 0.065 Uiso 1 1 calc R . .
C88 C 0.0691(3) 0.5418(5) 0.5286(5) 0.079(3) Uani 1 1 d . . .
H88A H 0.0761 0.5829 0.4973 0.094 Uiso 1 1 calc R . .
H88B H 0.0390 0.5385 0.5579 0.094 Uiso 1 1 calc R . .

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
Br1 0.0361(4) 0.0169(3) 0.0178(3) 0.0023(2) 0.0013(2) 0.0002(2)
Br2 0.0279(4) 0.0314(3) 0.0477(4) -0.0077(3) 0.0028(3) -0.0020(3)
Br3 0.0389(4) 0.0280(3) 0.0191(3) 0.0039(2) 0.0021(2) -0.0002(3)
Br4 0.0272(4) 0.0373(4) 0.0538(4) -0.0134(3) -0.0055(3) 0.0024(3)
O1 0.030(2) 0.0139(18) 0.0258(19) 0.0054(15) 0.0014(17) -0.0033(17)
O2 0.033(2) 0.0119(17) 0.0202(18) 0.0009(15) -0.0029(16) -0.0007(17)
O3 0.034(2) 0.0162(18) 0.026(2) -0.0034(15) 0.0002(17) -0.0082(17)
O4 0.026(2) 0.0154(18) 0.028(2) 0.0007(15) 0.0044(17) 0.0042(16)
O5 0.030(2) 0.0151(18) 0.0229(19) 0.0059(15) -0.0016(17) -0.0007(16)
O6 0.031(2) 0.021(2) 0.0252(19) 0.0024(16) 0.0021(17) -0.0008(17)
O7 0.032(3) 0.025(2) 0.039(2) -0.0095(18) -0.0015(19) -0.0045(18)
O8 0.030(2) 0.0199(19) 0.028(2) -0.0032(16) 0.0002(17) 0.0069(17)
C1 0.030(3) 0.009(2) 0.014(2) 0.003(2) -0.002(2) 0.003(2)
C2 0.032(3) 0.006(2) 0.022(3) -0.006(2) -0.002(2) 0.001(2)
C3 0.030(3) 0.008(2) 0.019(3) -0.006(2) 0.003(2) -0.001(2)
C4 0.031(3) 0.010(2) 0.014(3) -0.0047(19) -0.001(2) -0.002(2)
C5 0.027(3) 0.009(2) 0.022(3) -0.007(2) 0.002(2) 0.001(2)
C6 0.037(4) 0.007(2) 0.017(3) -0.004(2) 0.006(2) -0.004(2)
C7 0.035(4) 0.020(3) 0.030(3) 0.002(2) 0.001(3) -0.005(3)
C8 0.047(4) 0.030(3) 0.026(3) 0.007(3) 0.000(3) -0.004(3)
C9 0.047(5) 0.063(5) 0.035(4) 0.013(3) -0.003(3) -0.021(4)
C10 0.034(4) 0.014(3) 0.026(3) 0.004(2) 0.000(3) 0.003(3)
C11 0.037(4) 0.028(3) 0.028(3) 0.008(3) 0.006(3) 0.006(3)
C12 0.045(5) 0.058(4) 0.037(4) 0.002(3) -0.005(3) 0.009(4)
C13 0.025(3) 0.013(3) 0.018(3) -0.001(2) 0.000(2) 0.002(2)
C14 0.036(4) 0.014(3) 0.020(3) -0.003(2) 0.002(2) -0.004(2)
C15 0.036(4) 0.017(3) 0.019(3) -0.001(2) 0.002(2) -0.001(2)
C16 0.039(4) 0.021(3) 0.026(3) 0.003(2) 0.000(3) 0.004(3)
C17 0.044(4) 0.023(3) 0.033(3) 0.002(3) 0.003(3) -0.001(3)
C18 0.042(4) 0.026(3) 0.032(3) 0.003(3) 0.005(3) 0.006(3)
C19 0.040(4) 0.021(3) 0.040(3) 0.001(3) 0.002(3) -0.002(3)
C20 0.053(5) 0.021(3) 0.045(4) 0.006(3) 0.009(3) 0.001(3)
C21 0.049(5) 0.031(3) 0.039(4) 0.000(3) 0.012(3) -0.003(3)
C22 0.056(5) 0.036(4) 0.074(5) -0.006(4) 0.020(4) -0.008(4)
C23 0.026(3) 0.025(3) 0.023(3) 0.001(2) 0.002(2) -0.005(3)
C24 0.031(4) 0.013(3) 0.021(3) 0.001(2) 0.006(2) 0.002(2)
C25 0.035(4) 0.015(3) 0.013(3) 0.002(2) 0.006(2) -0.003(2)
C26 0.026(3) 0.013(2) 0.013(2) 0.002(2) 0.001(2) -0.003(2)
C27 0.024(3) 0.017(3) 0.013(3) 0.001(2) 0.003(2) 0.000(2)
C28 0.041(4) 0.011(3) 0.013(3) 0.002(2) 0.005(2) -0.002(2)
C29 0.036(4) 0.019(3) 0.032(3) -0.003(2) -0.002(3) -0.004(3)
C30 0.042(5) 0.033(4) 0.044(4) -0.010(3) -0.001(3) 0.000(3)
C31 0.048(5) 0.044(4) 0.049(4) -0.007(3) 0.003(4) -0.007(4)
C32 0.032(4) 0.024(3) 0.031(3) 0.002(2) 0.005(3) 0.004(3)
C33 0.042(4) 0.029(3) 0.034(3) 0.001(3) 0.014(3) 0.004(3)
C34 0.045(5) 0.030(3) 0.048(4) 0.001(3) 0.009(3) 0.008(3)
C35 0.031(3) 0.012(3) 0.019(3) 0.000(2) -0.001(2) 0.006(2)
C36 0.027(3) 0.016(3) 0.019(3) -0.001(2) -0.001(2) -0.002(2)
C37 0.032(4) 0.016(3) 0.022(3) -0.003(2) 0.004(2) -0.001(2)
C38 0.041(4) 0.022(3) 0.024(3) -0.004(2) 0.006(3) -0.001(3)
C39 0.039(4) 0.028(3) 0.021(3) -0.009(2) 0.004(3) -0.002(3)
C40 0.044(4) 0.026(3) 0.034(3) -0.008(3) 0.003(3) 0.000(3)
C41 0.039(4) 0.031(3) 0.040(4) -0.006(3) 0.001(3) 0.004(3)
C42 0.046(4) 0.030(3) 0.037(3) -0.010(3) 0.012(3) 0.001(3)
C43 0.053(5) 0.022(3) 0.056(4) -0.005(3) 0.009(4) 0.000(3)
C44 0.071(6) 0.039(4) 0.076(5) -0.015(4) 0.020(4) -0.015(4)
C45 0.040(4) 0.014(3) 0.010(2) 0.004(2) 0.003(2) 0.004(2)
C46 0.027(3) 0.012(3) 0.020(3) 0.000(2) -0.005(2) 0.001(2)
C47 0.026(3) 0.004(2) 0.023(3) -0.002(2) 0.000(2) -0.001(2)
C48 0.039(4) 0.005(2) 0.017(3) -0.002(2) 0.003(2) 0.003(2)
C49 0.032(4) 0.007(2) 0.022(3) -0.006(2) 0.001(2) -0.001(2)
C50 0.037(4) 0.019(3) 0.038(3) 0.006(3) -0.007(3) 0.001(3)
C53 0.033(4) 0.012(3) 0.020(3) -0.002(2) 0.001(2) -0.003(2)
C54 0.033(4) 0.014(3) 0.022(3) -0.004(2) -0.003(2) -0.003(2)
C55 0.036(4) 0.012(3) 0.023(3) -0.002(2) -0.004(2) -0.005(2)
C56 0.035(4) 0.014(3) 0.028(3) 0.002(2) 0.003(3) -0.005(2)
C57 0.038(4) 0.021(3) 0.025(3) -0.003(2) 0.007(3) 0.002(3)
C58 0.040(4) 0.023(3) 0.023(3) -0.005(2) 0.002(3) 0.001(3)
C59 0.040(4) 0.028(3) 0.024(3) -0.001(2) 0.002(3) -0.003(3)
C60 0.043(4) 0.025(3) 0.033(3) -0.002(3) 0.000(3) -0.002(3)
C61 0.052(5) 0.028(3) 0.046(4) -0.007(3) -0.006(3) 0.000(3)
C62 0.062(6) 0.035(4) 0.076(5) -0.013(4) -0.021(4) 0.002(4)
C63 0.022(3) 0.024(3) 0.032(3) -0.001(2) -0.007(2) 0.000(3)
C64 0.030(4) 0.016(3) 0.021(3) 0.001(2) -0.004(2) 0.005(2)
C65 0.027(3) 0.015(3) 0.017(3) 0.000(2) -0.001(2) 0.000(2)
C66 0.026(3) 0.018(3) 0.020(3) 0.001(2) 0.002(2) 0.002(2)
C67 0.028(4) 0.015(3) 0.022(3) -0.002(2) 0.002(2) -0.005(2)
C68 0.036(4) 0.018(3) 0.022(3) -0.004(2) -0.004(2) -0.002(3)
C69 0.041(4) 0.047(4) 0.034(3) -0.006(3) 0.000(3) -0.007(3)
C70 0.109(8) 0.092(7) 0.057(5) -0.009(5) 0.008(5) -0.074(6)
C71 0.224(14) 0.062(6) 0.037(5) -0.006(4) -0.014(6) -0.042(7)
C72 0.041(4) 0.019(3) 0.026(3) 0.000(2) 0.004(3) 0.003(3)
C73 0.042(4) 0.030(3) 0.030(3) -0.003(3) -0.003(3) 0.007(3)
C74 0.104(7) 0.035(4) 0.041(4) -0.005(3) -0.009(4) 0.022(4)
C75 0.034(4) 0.015(3) 0.015(3) -0.005(2) 0.003(2) 0.001(2)
C76 0.034(4) 0.014(3) 0.017(3) -0.002(2) -0.002(2) 0.002(2)
C77 0.039(4) 0.016(3) 0.021(3) 0.002(2) 0.005(3) 0.003(2)
C78 0.038(4) 0.022(3) 0.024(3) 0.000(2) 0.001(3) 0.002(3)
C79 0.038(4) 0.021(3) 0.026(3) 0.007(2) 0.006(3) 0.003(3)
C80 0.039(4) 0.026(3) 0.031(3) 0.008(3) -0.001(3) -0.002(3)
C81 0.036(4) 0.027(3) 0.038(3) 0.013(3) 0.001(3) 0.004(3)
C82 0.042(4) 0.028(3) 0.024(3) 0.004(3) 0.003(3) 0.004(3)
C83 0.048(5) 0.022(3) 0.045(4) 0.010(3) 0.006(3) 0.000(3)
C84 0.063(5) 0.030(3) 0.041(4) 0.001(3) -0.012(3) 0.002(3)
C85 0.024(3) 0.012(2) 0.018(3) -0.003(2) -0.001(2) 0.003(2)
C86 0.037(4) 0.023(3) 0.045(4) 0.004(3) 0.003(3) -0.005(3)
C87 0.064(6) 0.046(4) 0.054(4) 0.017(4) 0.022(4) 0.016(4)
C88 0.083(7) 0.086(7) 0.069(6) -0.011(5) 0.035(5) -0.013(6)

_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
Br1 C1 1.919(5) . ?
Br2 C23 1.886(6) . ?
Br3 C45 1.917(4) . ?
Br4 C63 1.886(6) . ?
O1 C6 1.376(6) . ?
O1 C7 1.451(6) . ?
O2 C2 1.358(6) . ?
O2 C10 1.452(6) . ?
O3 C28 1.389(6) . ?
O3 C29 1.460(6) . ?
O4 C24 1.383(6) . ?
O4 C32 1.443(6) . ?
O5 C46 1.373(6) . ?
O5 C50 1.442(6) . ?
O6 C85 1.376(6) . ?
O6 C86 1.439(6) . ?
O7 C68 1.379(6) . ?
O7 C69 1.391(7) . ?
O8 C64 1.388(6) . ?
O8 C72 1.453(6) . ?
C1 C6 1.383(7) . ?
C1 C2 1.394(7) . ?
C2 C3 1.404(7) . ?
C3 C4 1.384(7) . ?
C3 C13 1.527(7) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(7) . ?
C5 C75 1.519(7) . ?
C7 C8 1.494(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.300(8) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C10 C11 1.481(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.279(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C27 1.523(7) . ?
C13 C14 1.536(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.531(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.522(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.494(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.531(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.494(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.501(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.402(7) . ?
C23 C24 1.402(7) . ?
C24 C25 1.386(7) . ?
C25 C26 1.396(7) . ?
C25 C35 1.526(7) . ?
C26 C27 1.398(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(7) . ?
C29 C30 1.467(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.286(9) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9500 . ?
C31 H31B 0.9500 . ?
C32 C33 1.481(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.301(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9500 . ?
C34 H34B 0.9500 . ?
C35 C47 1.530(7) . ?
C35 C36 1.541(6) . ?
C35 H35 1.0000 . ?
C36 C37 1.532(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.520(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.531(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.537(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.499(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.515(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.488(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C85 1.378(7) . ?
C45 C46 1.396(7) . ?
C46 C47 1.390(7) . ?
C47 C48 1.380(7) . ?
C48 C49 1.401(7) . ?
C48 H48 0.9500 . ?
C49 C85 1.394(7) . ?
C49 C53 1.507(7) . ?
C50 C51B 1.4700(10) . ?
C50 C51A 1.4703(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51A C52A 1.3188(10) . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C52A H52B 0.9500 . ?
C51B C52B 1.3190(10) . ?
C51B H51B 0.9500 . ?
C52B H52C 0.9500 . ?
C52B H52D 0.9500 . ?
C53 C67 1.533(7) . ?
C53 C54 1.546(7) . ?
C53 H53 1.0000 . ?
C54 C55 1.519(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.504(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.532(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.511(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.520(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.512(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.516(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.526(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.397(7) . ?
C63 C68 1.402(7) . ?
C64 C65 1.377(7) . ?
C65 C66 1.398(7) . ?
C65 C75 1.528(7) . ?
C66 C67 1.401(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(7) . ?
C69 C70 1.491(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.249(12) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9500 . ?
C71 H71B 0.9500 . ?
C72 C73 1.474(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.315(8) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9500 . ?
C74 H74B 0.9500 . ?
C75 C76 1.537(7) . ?
C75 H75 1.0000 . ?
C76 C77 1.523(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.529(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.519(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.525(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.541(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.515(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.528(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.518(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C86 C87 1.485(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.263(10) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9500 . ?
C88 H88B 0.9500 . ?

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
C6 O1 C7 116.8(4) . . ?
C2 O2 C10 116.6(4) . . ?
C28 O3 C29 113.1(4) . . ?
C24 O4 C32 116.5(4) . . ?
C46 O5 C50 114.3(4) . . ?
C85 O6 C86 115.0(4) . . ?
C68 O7 C69 116.7(4) . . ?
C64 O8 C72 112.2(4) . . ?
C6 C1 C2 122.9(4) . . ?
C6 C1 Br1 118.7(4) . . ?
C2 C1 Br1 118.3(4) . . ?
O2 C2 C1 122.0(4) . . ?
O2 C2 C3 119.9(5) . . ?
C1 C2 C3 117.9(5) . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C13 123.0(4) . . ?
C2 C3 C13 118.2(5) . . ?
C3 C4 C5 123.3(5) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C75 122.9(5) . . ?
C6 C5 C75 119.1(5) . . ?
O1 C6 C1 122.1(4) . . ?
O1 C6 C5 118.5(5) . . ?
C1 C6 C5 119.1(5) . . ?
O1 C7 C8 106.5(4) . . ?
O1 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C9 C8 C7 124.9(6) . . ?
C9 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
O2 C10 C11 107.9(4) . . ?
O2 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
O2 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C10 124.5(6) . . ?
C12 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C27 C13 C3 112.0(4) . . ?
C27 C13 C14 110.3(4) . . ?
C3 C13 C14 115.3(4) . . ?
C27 C13 H13 106.2 . . ?
C3 C13 H13 106.2 . . ?
C14 C13 H13 106.2 . . ?
C15 C14 C13 113.7(4) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 113.2(4) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 114.9(4) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 114.1(5) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 114.6(5) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 114.9(5) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 115.2(5) . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 113.8(5) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 120.2(5) . . ?
C28 C23 Br2 119.2(4) . . ?
C24 C23 Br2 120.6(4) . . ?
O4 C24 C25 118.9(4) . . ?
O4 C24 C23 121.2(5) . . ?
C25 C24 C23 119.6(5) . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 C35 119.5(4) . . ?
C26 C25 C35 121.7(5) . . ?
C25 C26 C27 122.4(5) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 C13 119.7(4) . . ?
C26 C27 C13 122.3(5) . . ?
C27 C28 O3 120.5(4) . . ?
C27 C28 C23 120.9(5) . . ?
O3 C28 C23 118.7(5) . . ?
O3 C29 C30 107.5(4) . . ?
O3 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O3 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C31 C30 C29 123.9(6) . . ?
C31 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
O4 C32 C33 108.4(4) . . ?
O4 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O4 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 125.8(6) . . ?
C34 C33 H33 117.1 . . ?
C32 C33 H33 117.1 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
H34A C34 H34B 120.0 . . ?
C25 C35 C47 112.2(4) . . ?
C25 C35 C36 110.4(4) . . ?
C47 C35 C36 114.8(4) . . ?
C25 C35 H35 106.3 . . ?
C47 C35 H35 106.3 . . ?
C36 C35 H35 106.3 . . ?
C37 C36 C35 113.5(4) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 113.4(4) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 113.8(4) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 113.9(5) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 C41 114.7(5) . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 115.3(5) . . ?
C42 C41 H41A 108.4 . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C40 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 113.2(5) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 114.8(6) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C85 C45 C46 122.5(4) . . ?
C85 C45 Br3 119.6(4) . . ?
C46 C45 Br3 117.7(4) . . ?
O5 C46 C47 119.6(5) . . ?
O5 C46 C45 121.6(4) . . ?
C47 C46 C45 118.7(5) . . ?
C48 C47 C46 118.3(5) . . ?
C48 C47 C35 123.7(4) . . ?
C46 C47 C35 117.9(5) . . ?
C47 C48 C49 123.5(5) . . ?
C47 C48 H48 118.2 . . ?
C49 C48 H48 118.2 . . ?
C85 C49 C48 117.3(5) . . ?
C85 C49 C53 119.4(5) . . ?
C48 C49 C53 123.2(4) . . ?
O5 C50 C51B 108.5(5) . . ?
O5 C50 C51A 105.8(6) . . ?
O5 C50 H50A 110.6 . . ?
C51A C50 H50A 110.6 . . ?
O5 C50 H50B 110.6 . . ?
C51A C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
O5 C50 H50C 110.0 . . ?
C51B C50 H50C 110.0 . . ?
O5 C50 H50D 110.0 . . ?
C51B C50 H50D 110.0 . . ?
H50C C50 H50D 108.4 . . ?
C52A C51A C50 123.08(14) . . ?
C52A C51A H51A 118.5 . . ?
C50 C51A H51A 118.5 . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A H52B 120.0 . . ?
H52A C52A H52B 120.0 . . ?
C52B C51B C50 123.06(14) . . ?
C52B C51B H51B 118.5 . . ?
C50 C51B H51B 118.5 . . ?
C51B C52B H52C 120.0 . . ?
C51B C52B H52D 120.0 . . ?
H52C C52B H52D 120.0 . . ?
C49 C53 C67 112.2(4) . . ?
C49 C53 C54 115.2(4) . . ?
C67 C53 C54 109.5(4) . . ?
C49 C53 H53 106.5 . . ?
C67 C53 H53 106.5 . . ?
C54 C53 H53 106.5 . . ?
C55 C54 C53 112.5(4) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 113.8(4) . . ?
C56 C55 H55A 108.8 . . ?
C54 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57 112.9(4) . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C57 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 113.3(5) . . ?
C58 C57 H57A 108.9 . . ?
C56 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C56 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 C59 113.5(5) . . ?
C57 C58 H58A 108.9 . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C59 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C60 C59 C58 113.6(5) . . ?
C60 C59 H59A 108.8 . . ?
C58 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C61 113.7(5) . . ?
C59 C60 H60A 108.8 . . ?
C61 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 C62 111.8(5) . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 120.0(5) . . ?
C64 C63 Br4 119.8(4) . . ?
C68 C63 Br4 120.0(4) . . ?
C65 C64 O8 119.7(5) . . ?
C65 C64 C63 120.8(5) . . ?
O8 C64 C63 119.5(5) . . ?
C64 C65 C66 118.4(5) . . ?
C64 C65 C75 119.5(4) . . ?
C66 C65 C75 122.0(5) . . ?
C65 C66 C67 121.9(5) . . ?
C65 C66 H66 119.0 . . ?
C67 C66 H66 119.0 . . ?
C68 C67 C66 118.6(5) . . ?
C68 C67 C53 119.4(5) . . ?
C66 C67 C53 121.9(5) . . ?
O7 C68 C67 119.6(5) . . ?
O7 C68 C63 120.0(5) . . ?
C67 C68 C63 120.2(5) . . ?
O7 C69 C70 106.6(5) . . ?
O7 C69 H69A 110.4 . . ?
C70 C69 H69A 110.4 . . ?
O7 C69 H69B 110.4 . . ?
C70 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?
C71 C70 C69 126.5(11) . . ?
C71 C70 H70 116.8 . . ?
C69 C70 H70 116.8 . . ?
C70 C71 H71A 120.0 . . ?
C70 C71 H71B 120.0 . . ?
H71A C71 H71B 120.0 . . ?
O8 C72 C73 108.6(4) . . ?
O8 C72 H72A 110.0 . . ?
C73 C72 H72A 110.0 . . ?
O8 C72 H72B 110.0 . . ?
C73 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
C74 C73 C72 123.0(6) . . ?
C74 C73 H73 118.5 . . ?
C72 C73 H73 118.5 . . ?
C73 C74 H74A 120.0 . . ?
C73 C74 H74B 120.0 . . ?
H74A C74 H74B 120.0 . . ?
C5 C75 C65 111.9(4) . . ?
C5 C75 C76 116.8(4) . . ?
C65 C75 C76 108.4(4) . . ?
C5 C75 H75 106.4 . . ?
C65 C75 H75 106.4 . . ?
C76 C75 H75 106.4 . . ?
C77 C76 C75 114.9(4) . . ?
C77 C76 H76A 108.5 . . ?
C75 C76 H76A 108.5 . . ?
C77 C76 H76B 108.5 . . ?
C75 C76 H76B 108.5 . . ?
H76A C76 H76B 107.5 . . ?
C76 C77 C78 111.8(4) . . ?
C76 C77 H77A 109.3 . . ?
C78 C77 H77A 109.3 . . ?
C76 C77 H77B 109.3 . . ?
C78 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
C79 C78 C77 113.9(4) . . ?
C79 C78 H78A 108.8 . . ?
C77 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C77 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
C78 C79 C80 112.4(4) . . ?
C78 C79 H79A 109.1 . . ?
C80 C79 H79A 109.1 . . ?
C78 C79 H79B 109.1 . . ?
C80 C79 H79B 109.1 . . ?
H79A C79 H79B 107.9 . . ?
C79 C80 C81 114.9(5) . . ?
C79 C80 H80A 108.5 . . ?
C81 C80 H80A 108.5 . . ?
C79 C80 H80B 108.5 . . ?
C81 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C82 C81 C80 114.7(5) . . ?
C82 C81 H81A 108.6 . . ?
C80 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C80 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C81 C82 C83 112.5(5) . . ?
C81 C82 H82A 109.1 . . ?
C83 C82 H82A 109.1 . . ?
C81 C82 H82B 109.1 . . ?
C83 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C84 C83 C82 113.0(5) . . ?
C84 C83 H83A 109.0 . . ?
C82 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
C82 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O6 C85 C45 121.7(4) . . ?
O6 C85 C49 118.6(5) . . ?
C45 C85 C49 119.5(5) . . ?
O6 C86 C87 110.5(5) . . ?
O6 C86 H86A 109.5 . . ?
C87 C86 H86A 109.5 . . ?
O6 C86 H86B 109.5 . . ?
C87 C86 H86B 109.5 . . ?
H86A C86 H86B 108.1 . . ?
C88 C87 C86 125.9(7) . . ?
C88 C87 H87 117.0 . . ?
C86 C87 H87 117.0 . . ?
C87 C88 H88A 120.0 . . ?
C87 C88 H88B 120.0 . . ?
H88A C88 H88B 120.0 . . ?

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
C10 O2 C2 C1 75.6(6) . . . . ?
C10 O2 C2 C3 -110.4(5) . . . . ?
C6 C1 C2 O2 176.5(4) . . . . ?
Br1 C1 C2 O2 0.9(6) . . . . ?
C6 C1 C2 C3 2.3(7) . . . . ?
Br1 C1 C2 C3 -173.2(3) . . . . ?
O2 C2 C3 C4 -176.1(4) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
O2 C2 C3 C13 3.3(6) . . . . ?
C1 C2 C3 C13 177.6(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C13 C3 C4 C5 -178.5(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C3 C4 C5 C75 179.5(4) . . . . ?
C7 O1 C6 C1 -76.0(6) . . . . ?
C7 O1 C6 C5 110.2(5) . . . . ?
C2 C1 C6 O1 -175.5(4) . . . . ?
Br1 C1 C6 O1 0.1(6) . . . . ?
C2 C1 C6 C5 -1.7(7) . . . . ?
Br1 C1 C6 C5 173.9(3) . . . . ?
C4 C5 C6 O1 174.6(4) . . . . ?
C75 C5 C6 O1 -5.1(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C75 C5 C6 C1 -179.1(4) . . . . ?
C6 O1 C7 C8 156.6(5) . . . . ?
O1 C7 C8 C9 121.6(6) . . . . ?
C2 O2 C10 C11 -155.4(4) . . . . ?
O2 C10 C11 C12 -129.9(6) . . . . ?
C4 C3 C13 C27 -111.7(5) . . . . ?
C2 C3 C13 C27 68.8(6) . . . . ?
C4 C3 C13 C14 15.5(6) . . . . ?
C2 C3 C13 C14 -164.0(4) . . . . ?
C27 C13 C14 C15 -162.1(5) . . . . ?
C3 C13 C14 C15 69.9(6) . . . . ?
C13 C14 C15 C16 -163.7(5) . . . . ?
C14 C15 C16 C17 -171.1(5) . . . . ?
C15 C16 C17 C18 77.3(6) . . . . ?
C16 C17 C18 C19 -177.2(5) . . . . ?
C17 C18 C19 C20 -176.3(5) . . . . ?
C18 C19 C20 C21 -176.3(5) . . . . ?
C19 C20 C21 C22 -176.0(6) . . . . ?
C32 O4 C24 C25 111.6(5) . . . . ?
C32 O4 C24 C23 -73.6(6) . . . . ?
C28 C23 C24 O4 -176.6(4) . . . . ?
Br2 C23 C24 O4 1.0(6) . . . . ?
C28 C23 C24 C25 -1.9(7) . . . . ?
Br2 C23 C24 C25 175.8(4) . . . . ?
O4 C24 C25 C26 176.4(4) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
O4 C24 C25 C35 -3.1(7) . . . . ?
C23 C24 C25 C35 -178.0(4) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C35 C25 C26 C27 179.2(4) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C25 C26 C27 C13 179.8(4) . . . . ?
C3 C13 C27 C28 -144.3(5) . . . . ?
C14 C13 C27 C28 85.8(6) . . . . ?
C3 C13 C27 C26 35.4(6) . . . . ?
C14 C13 C27 C26 -94.5(5) . . . . ?
C26 C27 C28 O3 179.0(4) . . . . ?
C13 C27 C28 O3 -1.3(7) . . . . ?
C26 C27 C28 C23 0.2(7) . . . . ?
C13 C27 C28 C23 179.8(4) . . . . ?
C29 O3 C28 C27 95.6(5) . . . . ?
C29 O3 C28 C23 -85.5(5) . . . . ?
C24 C23 C28 C27 1.0(7) . . . . ?
Br2 C23 C28 C27 -176.7(4) . . . . ?
C24 C23 C28 O3 -177.9(4) . . . . ?
Br2 C23 C28 O3 4.4(6) . . . . ?
C28 O3 C29 C30 176.4(5) . . . . ?
O3 C29 C30 C31 -111.0(7) . . . . ?
C24 O4 C32 C33 -151.3(5) . . . . ?
O4 C32 C33 C34 -119.3(6) . . . . ?
C24 C25 C35 C47 147.8(4) . . . . ?
C26 C25 C35 C47 -31.7(6) . . . . ?
C24 C25 C35 C36 -82.7(6) . . . . ?
C26 C25 C35 C36 97.8(5) . . . . ?
C25 C35 C36 C37 163.0(5) . . . . ?
C47 C35 C36 C37 -69.0(6) . . . . ?
C35 C36 C37 C38 -165.1(5) . . . . ?
C36 C37 C38 C39 -179.1(5) . . . . ?
C37 C38 C39 C40 -57.2(7) . . . . ?
C38 C39 C40 C41 -174.2(5) . . . . ?
C39 C40 C41 C42 -62.0(7) . . . . ?
C40 C41 C42 C43 -168.8(5) . . . . ?
C41 C42 C43 C44 -177.8(6) . . . . ?
C50 O5 C46 C47 -100.2(5) . . . . ?
C50 O5 C46 C45 83.4(6) . . . . ?
C85 C45 C46 O5 178.0(4) . . . . ?
Br3 C45 C46 O5 3.1(6) . . . . ?
C85 C45 C46 C47 1.6(7) . . . . ?
Br3 C45 C46 C47 -173.3(3) . . . . ?
O5 C46 C47 C48 -175.6(4) . . . . ?
C45 C46 C47 C48 0.8(7) . . . . ?
O5 C46 C47 C35 1.5(6) . . . . ?
C45 C46 C47 C35 178.0(4) . . . . ?
C25 C35 C47 C48 109.6(5) . . . . ?
C36 C35 C47 C48 -17.5(6) . . . . ?
C25 C35 C47 C46 -67.4(6) . . . . ?
C36 C35 C47 C46 165.4(4) . . . . ?
C46 C47 C48 C49 -2.8(7) . . . . ?
C35 C47 C48 C49 -179.8(4) . . . . ?
C47 C48 C49 C85 2.2(7) . . . . ?
C47 C48 C49 C53 179.5(4) . . . . ?
C46 O5 C50 C51B 156.4(5) . . . . ?
C46 O5 C50 C51A -168.7(5) . . . . ?
O5 C50 C51A C52A -126.2(12) . . . . ?
C51B C50 C51A C52A -26.4(12) . . . . ?
O5 C50 C51B C52B 130.7(12) . . . . ?
C51A C50 C51B C52B 39.9(13) . . . . ?
C85 C49 C53 C67 65.5(6) . . . . ?
C48 C49 C53 C67 -111.8(5) . . . . ?
C85 C49 C53 C54 -168.4(4) . . . . ?
C48 C49 C53 C54 14.4(6) . . . . ?
C49 C53 C54 C55 70.9(6) . . . . ?
C67 C53 C54 C55 -161.6(5) . . . . ?
C53 C54 C55 C56 -172.9(5) . . . . ?
C54 C55 C56 C57 -173.1(5) . . . . ?
C55 C56 C57 C58 74.4(6) . . . . ?
C56 C57 C58 C59 -174.4(4) . . . . ?
C57 C58 C59 C60 -173.1(5) . . . . ?
C58 C59 C60 C61 -178.0(5) . . . . ?
C59 C60 C61 C62 -170.4(5) . . . . ?
C72 O8 C64 C65 -94.1(5) . . . . ?
C72 O8 C64 C63 88.3(6) . . . . ?
C68 C63 C64 C65 1.3(8) . . . . ?
Br4 C63 C64 C65 -173.6(4) . . . . ?
C68 C63 C64 O8 178.9(4) . . . . ?
Br4 C63 C64 O8 4.0(7) . . . . ?
O8 C64 C65 C66 179.5(4) . . . . ?
C63 C64 C65 C66 -2.9(7) . . . . ?
O8 C64 C65 C75 -4.2(7) . . . . ?
C63 C64 C65 C75 173.3(4) . . . . ?
C64 C65 C66 C67 1.5(7) . . . . ?
C75 C65 C66 C67 -174.6(4) . . . . ?
C65 C66 C67 C68 1.5(7) . . . . ?
C65 C66 C67 C53 179.2(4) . . . . ?
C49 C53 C67 C68 -153.7(5) . . . . ?
C54 C53 C67 C68 77.1(6) . . . . ?
C49 C53 C67 C66 28.7(6) . . . . ?
C54 C53 C67 C66 -100.5(6) . . . . ?
C69 O7 C68 C67 102.5(6) . . . . ?
C69 O7 C68 C63 -82.8(6) . . . . ?
C66 C67 C68 O7 171.6(4) . . . . ?
C53 C67 C68 O7 -6.2(7) . . . . ?
C66 C67 C68 C63 -3.1(7) . . . . ?
C53 C67 C68 C63 179.2(5) . . . . ?
C64 C63 C68 O7 -172.8(5) . . . . ?
Br4 C63 C68 O7 2.0(7) . . . . ?
C64 C63 C68 C67 1.8(8) . . . . ?
Br4 C63 C68 C67 176.6(4) . . . . ?
C68 O7 C69 C70 167.6(6) . . . . ?
O7 C69 C70 C71 110.0(9) . . . . ?
C64 O8 C72 C73 178.1(5) . . . . ?
O8 C72 C73 C74 -134.2(6) . . . . ?
C4 C5 C75 C65 108.2(5) . . . . ?
C6 C5 C75 C65 -72.1(5) . . . . ?
C4 C5 C75 C76 -17.5(6) . . . . ?
C6 C5 C75 C76 162.3(4) . . . . ?
C64 C65 C75 C5 152.7(4) . . . . ?
C66 C65 C75 C5 -31.2(6) . . . . ?
C64 C65 C75 C76 -77.1(6) . . . . ?
C66 C65 C75 C76 98.9(5) . . . . ?
C5 C75 C76 C77 -71.7(6) . . . . ?
C65 C75 C76 C77 160.9(5) . . . . ?
C75 C76 C77 C78 -171.7(5) . . . . ?
C76 C77 C78 C79 171.0(5) . . . . ?
C77 C78 C79 C80 -177.8(5) . . . . ?
C78 C79 C80 C81 178.7(5) . . . . ?
C79 C80 C81 C82 67.6(7) . . . . ?
C80 C81 C82 C83 172.3(5) . . . . ?
C81 C82 C83 C84 178.8(5) . . . . ?
C86 O6 C85 C45 -76.8(6) . . . . ?
C86 O6 C85 C49 107.3(5) . . . . ?
C46 C45 C85 O6 -178.0(4) . . . . ?
Br3 C45 C85 O6 -3.2(6) . . . . ?
C46 C45 C85 C49 -2.1(7) . . . . ?
Br3 C45 C85 C49 172.7(3) . . . . ?
C48 C49 C85 O6 176.2(4) . . . . ?
C53 C49 C85 O6 -1.2(6) . . . . ?
C48 C49 C85 C45 0.2(7) . . . . ?
C53 C49 C85 C45 -177.2(4) . . . . ?
C85 O6 C86 C87 178.9(5) . . . . ?
O6 C86 C87 C88 17.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.0
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.103