# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_General
#TrackingRef '1.cif'

_audit_creation_date             2013-04-02
_audit_creation_method           'by CrystalStructure 3.8'
_audit_update_record             ?

#==============================================================================

data___1
#TrackingRef '1.cif'


#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C83 H54 Cl2 O10 '
_chemical_formula_moiety         'C83 H54 Cl2 O10 '
_chemical_formula_weight         1282.24
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   14.595(2)
_cell_length_b                   17.618(3)
_cell_length_c                   18.6042(18)
_cell_angle_alpha                59.083(9)
_cell_angle_beta                 64.390(14)
_cell_angle_gamma                85.902(17)
_cell_volume                     3630.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5584
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    143.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332.00
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.971

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            29151
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_theta_max         27.45
_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             15922
_reflns_number_gt                5519
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.1224
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5688
_refine_ls_number_parameters     886
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
1173.6100 1596.4800 566.8070
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl(1) Cl 0.2283(2) 0.9729(3) 0.2773(3) 0.1181(16) Uani 1.00 1 d . . .
Cl(2) Cl 0.0767(2) 0.8442(2) 0.3106(2) 0.0831(11) Uani 1.00 1 d . . .
O(1) O 1.0727(5) 0.9626(4) -0.3132(4) 0.051(2) Uani 1.00 1 d . . .
O(2) O 1.2707(5) 0.7639(4) -0.4293(4) 0.064(2) Uani 1.00 1 d . . .
O(3) O 0.8635(4) 0.0119(4) -0.0293(4) 0.046(2) Uani 1.00 1 d . . .
O(4) O 0.5147(5) -0.1143(4) 0.2544(4) 0.065(2) Uani 1.00 1 d . . .
O(5) O 0.1032(6) 0.3318(5) 0.5630(5) 0.089(2) Uani 1.00 1 d . . .
O(6) O 0.3010(5) 0.6595(4) 0.3684(5) 0.063(2) Uani 1.00 1 d . . .
O(7) O 0.497(2) 0.522(2) 0.120(2) 0.054(9) Uiso 0.20 1 d P . .
O(8) O 0.4202(15) 0.4142(13) 0.1416(14) 0.046(5) Uiso 0.30 1 d P . .
O(9) O 0.551(2) 0.372(2) 0.400(2) 0.201(12) Uiso 0.50 1 d P . .
O(10) O 0.1683(7) 0.3620(6) 0.1792(6) 0.092(2) Uiso 1.00 1 d . . .
O(11) O 0.7355(9) 0.4860(8) 0.0349(8) 0.131(4) Uiso 1.00 1 d . . .
O(12) O 0.6454(9) 0.2666(8) 0.0003(8) 0.043(3) Uiso 0.50 1 d P . .
O(13) O 0.5116(10) 0.3639(9) 0.0542(9) 0.057(3) Uiso 0.50 1 d P . .
C(1) C 1.2642(8) 0.8223(7) -0.1916(7) 0.063(3) Uani 1.00 1 d . . .
C(2) C 1.1823(7) 0.8524(6) -0.2098(6) 0.046(3) Uani 1.00 1 d . . .
C(3) C 1.1536(7) 0.8303(6) -0.2605(6) 0.041(2) Uani 1.00 1 d . . .
C(4) C 1.0634(7) 0.8658(6) -0.2776(6) 0.044(2) Uani 1.00 1 d . . .
C(5) C 1.0448(7) 0.8491(6) -0.3434(6) 0.045(2) Uani 1.00 1 d . . .
C(6) C 0.9700(8) 0.8888(7) -0.3707(7) 0.059(3) Uani 1.00 1 d . . .
C(7) C 0.9468(9) 0.8745(7) -0.4283(7) 0.068(3) Uani 1.00 1 d . . .
C(8) C 1.3153(8) 0.7672(7) -0.2202(8) 0.063(3) Uani 1.00 1 d . . .
C(9) C 1.2880(8) 0.7447(7) -0.2706(8) 0.062(3) Uani 1.00 1 d . . .
C(10) C 1.2063(7) 0.7774(6) -0.2919(7) 0.047(3) Uani 1.00 1 d . . .
C(11) C 1.1788(7) 0.7484(6) -0.3455(7) 0.051(2) Uani 1.00 1 d . . .
C(12) C 1.0967(7) 0.7941(6) -0.3728(6) 0.046(2) Uani 1.00 1 d . . .
C(13) C 1.0710(9) 0.7800(7) -0.4310(7) 0.060(3) Uani 1.00 1 d . . .
C(14) C 0.9993(10) 0.8195(9) -0.4589(7) 0.073(4) Uani 1.00 1 d . . .
C(15) C 1.1415(8) 0.6500(7) -0.2896(7) 0.055(3) Uani 1.00 1 d . . .
C(16) C 1.1091(7) 0.5713(7) -0.2436(7) 0.048(3) Uani 1.00 1 d . . .
C(17) C 1.0631(7) 0.4766(6) -0.1903(6) 0.043(2) Uani 1.00 1 d . . .
C(18) C 1.1005(7) 0.4246(6) -0.2289(7) 0.049(3) Uani 1.00 1 d . . .
C(19) C 0.9771(7) 0.4364(6) -0.1006(7) 0.056(3) Uani 1.00 1 d . . .
C(20) C 1.0525(7) 0.3364(6) -0.1831(6) 0.043(2) Uani 1.00 1 d . . .
C(21) C 0.9297(7) 0.3491(6) -0.0550(6) 0.049(2) Uani 1.00 1 d . . .
C(22) C 0.9654(7) 0.2971(6) -0.0943(6) 0.039(2) Uani 1.00 1 d . . .
C(23) C 0.9110(7) 0.2074(6) -0.0504(6) 0.040(2) Uani 1.00 1 d . . .
C(24) C 0.8625(7) 0.1356(6) -0.0158(6) 0.039(2) Uani 1.00 1 d . . .
C(25) C 0.8627(11) -0.0886(8) 0.2308(11) 0.076(5) Uani 1.00 1 d . . .
C(26) C 0.8718(9) -0.0350(6) 0.1418(8) 0.054(3) Uani 1.00 1 d . . .
C(27) C 0.7849(7) -0.0138(5) 0.1286(6) 0.036(2) Uani 1.00 1 d . . .
C(28) C 0.8004(6) 0.0473(5) 0.0273(6) 0.034(2) Uani 1.00 1 d . . .
C(29) C 0.7001(6) 0.0602(6) 0.0202(6) 0.038(2) Uani 1.00 1 d . . .
C(30) C 0.7073(8) 0.1117(6) -0.0699(7) 0.052(3) Uani 1.00 1 d . . .
C(31) C 0.6173(10) 0.1264(6) -0.0813(9) 0.064(4) Uani 1.00 1 d . . .
C(32) C 0.7651(15) -0.1222(8) 0.3094(9) 0.087(5) Uani 1.00 1 d . . .
C(33) C 0.6801(12) -0.1034(7) 0.2979(8) 0.080(4) Uani 1.00 1 d . . .
C(34) C 0.6873(8) -0.0483(6) 0.2074(7) 0.049(3) Uani 1.00 1 d . . .
C(35) C 0.5876(7) -0.0304(6) 0.2006(6) 0.048(2) Uani 1.00 1 d . . .
C(36) C 0.6043(7) 0.0236(6) 0.1000(7) 0.041(3) Uani 1.00 1 d . . .
C(37) C 0.5155(9) 0.0420(7) 0.0859(9) 0.062(4) Uani 1.00 1 d . . .
C(38) C 0.5216(10) 0.0909(8) -0.0016(12) 0.079(5) Uani 1.00 1 d . . .
C(39) C 0.5342(8) 0.0176(6) 0.2474(7) 0.063(3) Uani 1.00 1 d . . .
C(40) C 0.4887(8) 0.0576(7) 0.2845(7) 0.069(3) Uani 1.00 1 d . . .
C(41) C 0.4364(9) 0.1068(7) 0.3281(8) 0.068(3) Uani 1.00 1 d . . .
C(42) C 0.4561(9) 0.1079(7) 0.3934(8) 0.074(4) Uani 1.00 1 d . . .
C(43) C 0.3692(10) 0.1567(8) 0.2987(9) 0.079(4) Uani 1.00 1 d . . .
C(44) C 0.4071(10) 0.1604(8) 0.4290(7) 0.082(4) Uani 1.00 1 d . . .
C(45) C 0.3224(9) 0.2109(7) 0.3336(9) 0.076(4) Uani 1.00 1 d . . .
C(46) C 0.3420(9) 0.2135(7) 0.3992(8) 0.069(3) Uani 1.00 1 d . . .
C(47) C 0.2944(9) 0.2712(7) 0.4323(7) 0.075(3) Uani 1.00 1 d . . .
C(48) C 0.2533(9) 0.3197(7) 0.4573(7) 0.074(3) Uani 1.00 1 d . . .
C(49) C 0.3215(15) 0.3762(16) 0.6309(11) 0.116(8) Uani 1.00 1 d . . .
C(50) C 0.2700(13) 0.3532(10) 0.5978(8) 0.103(5) Uani 1.00 1 d . . .
C(51) C 0.2654(8) 0.4163(6) 0.5141(6) 0.053(3) Uani 1.00 1 d . . .
C(52) C 0.2021(8) 0.3859(7) 0.4810(7) 0.061(3) Uani 1.00 1 d . . .
C(53) C 0.1907(8) 0.4613(7) 0.3991(6) 0.050(3) Uani 1.00 1 d . . .
C(54) C 0.1255(9) 0.4387(11) 0.3728(11) 0.085(5) Uani 1.00 1 d . . .
C(55) C 0.1172(12) 0.5049(19) 0.2948(15) 0.124(9) Uani 1.00 1 d . . .
C(56) C 0.3708(10) 0.4607(16) 0.5835(12) 0.105(6) Uani 1.00 1 d . . .
C(57) C 0.3681(8) 0.5259(10) 0.5001(8) 0.076(4) Uani 1.00 1 d . . .
C(58) C 0.3144(6) 0.5033(6) 0.4652(5) 0.035(2) Uani 1.00 1 d . . .
C(59) C 0.3190(6) 0.5745(6) 0.3728(6) 0.040(2) Uani 1.00 1 d . . .
C(60) C 0.2450(6) 0.5468(6) 0.3489(6) 0.037(2) Uani 1.00 1 d . . .
C(61) C 0.2334(8) 0.6120(9) 0.2687(7) 0.068(4) Uani 1.00 1 d . . .
C(62) C 0.1707(12) 0.5911(16) 0.2420(11) 0.110(7) Uani 1.00 1 d . . .
C(63) C 0.4255(7) 0.6022(6) 0.2931(7) 0.045(3) Uani 1.00 1 d . . .
C(64) C 0.5091(7) 0.6259(6) 0.2265(6) 0.047(3) Uani 1.00 1 d . . .
C(65) C 0.6065(7) 0.6653(6) 0.1405(7) 0.045(3) Uani 1.00 1 d . . .
C(66) C 0.6063(7) 0.7187(7) 0.0546(7) 0.058(3) Uani 1.00 1 d . . .
C(67) C 0.6997(8) 0.6501(7) 0.1428(7) 0.061(3) Uani 1.00 1 d . . .
C(68) C 0.6986(8) 0.7599(7) -0.0284(7) 0.060(3) Uani 1.00 1 d . . .
C(69) C 0.7911(7) 0.6899(7) 0.0598(7) 0.055(3) Uani 1.00 1 d . . .
C(70) C 0.7937(7) 0.7455(6) -0.0274(6) 0.046(2) Uani 1.00 1 d . . .
C(71) C 0.8886(7) 0.7884(6) -0.1144(6) 0.039(2) Uani 1.00 1 d . . .
C(72) C 0.9654(7) 0.8253(6) -0.1860(6) 0.044(2) Uani 1.00 1 d . . .
C(73) C 1.1667(7) 1.0162(6) -0.3997(6) 0.059(3) Uani 1.00 1 d . . .
C(74) C 1.3200(9) 0.8577(7) -0.4985(7) 0.079(3) Uani 1.00 1 d . . .
C(75) C 0.8226(8) -0.0792(6) 0.0046(8) 0.060(3) Uani 1.00 1 d . . .
C(76) C 0.5492(8) -0.1743(6) 0.2223(8) 0.067(3) Uani 1.00 1 d . . .
C(77) C 0.0396(8) 0.3827(7) 0.5986(7) 0.076(3) Uani 1.00 1 d . . .
C(78) C 0.2027(8) 0.6508(7) 0.4416(7) 0.069(3) Uani 1.00 1 d . . .
C(79) C 0.1388(9) 0.9575(7) 0.2411(8) 0.072(4) Uani 1.00 1 d . . .
C(80) C 0.4371(16) 0.4556(14) 0.1899(15) 0.054(5) Uiso 0.50 1 d P . .
C(81) C 0.535(2) 0.299(2) 0.475(2) 0.124(11) Uiso 0.50 1 d P . .
C(82) C 0.2469(12) 0.4272(11) 0.1187(11) 0.108(5) Uiso 1.00 1 d . . .
C(83) C 0.779(2) 0.4848(17) 0.0760(18) 0.193(10) Uiso 1.00 1 d . . .
C(84) C 0.594(2) 0.3269(17) 0.0273(18) 0.200(9) Uiso 1.00 1 d . . .
H(1) H 1.2861 0.8401 -0.1603 0.072 Uiso 1.00 1 c R . .
H(2) H 1.1443 0.8884 -0.1875 0.051 Uiso 1.00 1 c R . .
H(3) H 0.9352 0.9266 -0.3496 0.068 Uiso 1.00 1 c R . .
H(4) H 0.8947 0.9007 -0.4455 0.072 Uiso 1.00 1 c R . .
H(5) H 1.3691 0.7434 -0.2045 0.079 Uiso 1.00 1 c R . .
H(6) H 1.3246 0.7071 -0.2911 0.071 Uiso 1.00 1 c R . .
H(7) H 1.1045 0.7404 -0.4498 0.071 Uiso 1.00 1 c R . .
H(8) H 0.9865 0.8108 -0.5003 0.086 Uiso 1.00 1 c R . .
H(9) H 1.1612 0.4504 -0.2880 0.054 Uiso 1.00 1 c R . .
H(10) H 0.9519 0.4702 -0.0718 0.059 Uiso 1.00 1 c R . .
H(11) H 1.0788 0.3023 -0.2114 0.050 Uiso 1.00 1 c R . .
H(12) H 0.8725 0.3217 0.0064 0.051 Uiso 1.00 1 c R . .
H(13) H 0.9230 -0.1028 0.2387 0.108 Uiso 1.00 1 c R . .
H(14) H 0.9377 -0.0120 0.0877 0.071 Uiso 1.00 1 c R . .
H(15) H 0.7737 0.1383 -0.1235 0.064 Uiso 1.00 1 c R . .
H(16) H 0.6219 0.1590 -0.1426 0.086 Uiso 1.00 1 c R . .
H(17) H 0.7600 -0.1586 0.3708 0.114 Uiso 1.00 1 c R . .
H(18) H 0.6140 -0.1267 0.3518 0.094 Uiso 1.00 1 c R . .
H(19) H 0.4494 0.0192 0.1397 0.077 Uiso 1.00 1 c R . .
H(20) H 0.4604 0.1015 -0.0087 0.105 Uiso 1.00 1 c R . .
H(21) H 0.5019 0.0719 0.4136 0.080 Uiso 1.00 1 c R . .
H(22) H 0.3541 0.1536 0.2554 0.096 Uiso 1.00 1 c R . .
H(23) H 0.4203 0.1611 0.4744 0.083 Uiso 1.00 1 c R . .
H(24) H 0.2774 0.2472 0.3123 0.083 Uiso 1.00 1 c R . .
H(25) H 0.3265 0.3318 0.6861 0.152 Uiso 1.00 1 c R . .
H(26) H 0.2332 0.2930 0.6331 0.114 Uiso 1.00 1 c R . .
H(27) H 0.0877 0.3791 0.4072 0.120 Uiso 1.00 1 c R . .
H(28) H 0.0725 0.4915 0.2762 0.185 Uiso 1.00 1 c R . .
H(29) H 0.4053 0.4769 0.6082 0.133 Uiso 1.00 1 c R . .
H(30) H 0.4032 0.5864 0.4659 0.087 Uiso 1.00 1 c R . .
H(31) H 0.2706 0.6718 0.2345 0.079 Uiso 1.00 1 c R . .
H(32) H 0.1655 0.6361 0.1871 0.146 Uiso 1.00 1 c R . .
H(33) H 0.5422 0.7273 0.0527 0.060 Uiso 1.00 1 c R . .
H(34) H 0.6999 0.6122 0.2019 0.066 Uiso 1.00 1 c R . .
H(35) H 0.6985 0.7981 -0.0874 0.062 Uiso 1.00 1 c R . .
H(36) H 0.8549 0.6796 0.0619 0.057 Uiso 1.00 1 c R . .
H(37) H 1.2195 1.0222 -0.3851 0.062 Uiso 1.00 1 c R . .
H(38) H 1.1546 1.0742 -0.4364 0.062 Uiso 1.00 1 c R . .
H(39) H 1.1877 0.9878 -0.4345 0.062 Uiso 1.00 1 c R . .
H(40) H 1.2908 0.8821 -0.5409 0.076 Uiso 1.00 1 c R . .
H(41) H 1.3925 0.8632 -0.5327 0.076 Uiso 1.00 1 c R . .
H(42) H 1.3078 0.8895 -0.4678 0.076 Uiso 1.00 1 c R . .
H(43) H 0.8473 -0.1211 0.0469 0.080 Uiso 1.00 1 c R . .
H(44) H 0.8437 -0.0866 -0.0470 0.080 Uiso 1.00 1 c R . .
H(45) H 0.7491 -0.0896 0.0368 0.080 Uiso 1.00 1 c R . .
H(46) H 0.5265 -0.1623 0.1774 0.077 Uiso 1.00 1 c R . .
H(47) H 0.5208 -0.2350 0.2742 0.077 Uiso 1.00 1 c R . .
H(48) H 0.6227 -0.1653 0.1937 0.077 Uiso 1.00 1 c R . .
H(49) H 0.0538 0.3786 0.6456 0.076 Uiso 1.00 1 c R . .
H(50) H -0.0315 0.3585 0.6257 0.076 Uiso 1.00 1 c R . .
H(51) H 0.0549 0.4441 0.5490 0.076 Uiso 1.00 1 c R . .
H(52) H 0.1520 0.6612 0.4202 0.085 Uiso 1.00 1 c R . .
H(53) H 0.2077 0.6935 0.4571 0.085 Uiso 1.00 1 c R . .
H(54) H 0.1834 0.5916 0.4960 0.085 Uiso 1.00 1 c 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl(1) 0.061(2) 0.148(3) 0.122(3) -0.007(2) -0.016(2) -0.076(3)
Cl(2) 0.113(2) 0.069(2) 0.062(2) 0.0122(19) -0.0375(19) -0.0333(17)
O(1) 0.055(4) 0.039(3) 0.046(4) -0.005(3) -0.010(3) -0.024(3)
O(2) 0.054(4) 0.053(4) 0.051(4) -0.007(3) 0.011(3) -0.033(3)
O(3) 0.038(3) 0.051(4) 0.047(3) 0.010(3) -0.009(3) -0.035(3)
O(4) 0.063(4) 0.041(4) 0.066(4) -0.011(3) 0.003(3) -0.036(3)
O(5) 0.083(5) 0.057(5) 0.067(5) -0.021(4) 0.029(4) -0.042(4)
O(6) 0.056(4) 0.050(4) 0.071(5) 0.010(3) -0.010(4) -0.041(4)
C(1) 0.044(6) 0.072(8) 0.063(7) -0.017(6) -0.011(5) -0.038(6)
C(2) 0.042(6) 0.050(6) 0.034(5) -0.004(4) -0.010(4) -0.020(4)
C(3) 0.034(5) 0.036(5) 0.028(5) -0.009(4) -0.005(4) -0.008(4)
C(4) 0.048(6) 0.032(5) 0.037(5) -0.010(4) -0.004(4) -0.019(4)
C(5) 0.043(6) 0.038(5) 0.038(5) -0.007(4) -0.006(4) -0.018(4)
C(6) 0.067(7) 0.053(7) 0.050(6) -0.008(5) -0.019(6) -0.027(5)
C(7) 0.078(9) 0.051(7) 0.052(7) -0.012(6) -0.026(6) -0.013(6)
C(8) 0.044(6) 0.073(8) 0.081(8) 0.006(5) -0.028(6) -0.047(7)
C(9) 0.040(6) 0.062(7) 0.076(8) 0.009(5) -0.018(6) -0.040(6)
C(10) 0.043(6) 0.045(6) 0.053(6) 0.002(4) -0.007(5) -0.038(5)
C(11) 0.024(5) 0.053(6) 0.046(6) -0.010(4) 0.009(4) -0.026(5)
C(12) 0.043(6) 0.047(6) 0.029(5) -0.013(4) -0.001(4) -0.019(4)
C(13) 0.076(8) 0.067(7) 0.035(5) -0.007(6) -0.013(5) -0.033(5)
C(14) 0.094(10) 0.081(9) 0.038(6) -0.020(7) -0.029(6) -0.027(6)
C(15) 0.054(6) 0.042(6) 0.050(6) -0.009(5) -0.004(5) -0.028(5)
C(16) 0.043(6) 0.055(6) 0.058(6) 0.012(5) -0.017(5) -0.044(6)
C(17) 0.038(5) 0.039(5) 0.054(6) 0.000(4) -0.018(5) -0.028(5)
C(18) 0.044(6) 0.047(6) 0.045(6) 0.001(5) -0.010(5) -0.025(5)
C(19) 0.045(6) 0.051(6) 0.053(6) -0.011(5) -0.005(5) -0.029(5)
C(20) 0.047(6) 0.041(5) 0.037(5) -0.001(4) -0.015(4) -0.022(4)
C(21) 0.039(5) 0.050(6) 0.038(5) -0.009(4) 0.000(4) -0.023(5)
C(22) 0.041(5) 0.038(5) 0.042(5) 0.007(4) -0.021(4) -0.022(4)
C(23) 0.037(5) 0.037(5) 0.041(5) 0.003(4) -0.018(4) -0.017(4)
C(24) 0.042(5) 0.040(5) 0.034(5) 0.011(4) -0.013(4) -0.023(4)
C(25) 0.102(11) 0.054(7) 0.113(11) 0.029(7) -0.081(10) -0.047(8)
C(26) 0.074(8) 0.044(6) 0.061(7) 0.020(5) -0.043(6) -0.029(6)
C(27) 0.051(6) 0.018(4) 0.041(5) 0.007(4) -0.026(5) -0.014(4)
C(28) 0.026(4) 0.034(5) 0.034(5) -0.001(3) -0.005(4) -0.021(4)
C(29) 0.038(5) 0.035(5) 0.038(5) -0.002(4) -0.009(4) -0.023(4)
C(30) 0.060(7) 0.042(6) 0.058(7) 0.004(5) -0.026(6) -0.030(5)
C(31) 0.095(9) 0.038(6) 0.083(9) 0.018(6) -0.069(8) -0.024(6)
C(32) 0.173(16) 0.049(7) 0.063(9) 0.006(9) -0.081(11) -0.022(7)
C(33) 0.139(13) 0.051(7) 0.045(7) -0.010(8) -0.039(8) -0.022(6)
C(34) 0.061(7) 0.031(5) 0.049(6) -0.002(4) -0.019(5) -0.021(5)
C(35) 0.048(6) 0.037(5) 0.037(5) -0.012(4) 0.006(4) -0.024(4)
C(36) 0.042(5) 0.035(5) 0.057(6) 0.013(4) -0.021(5) -0.033(5)
C(37) 0.056(7) 0.053(7) 0.084(9) 0.020(6) -0.030(7) -0.044(7)
C(38) 0.056(8) 0.064(8) 0.142(13) 0.021(6) -0.056(9) -0.064(9)
C(39) 0.056(6) 0.040(6) 0.062(7) -0.009(5) 0.009(5) -0.036(5)
C(40) 0.064(7) 0.041(6) 0.056(7) -0.022(5) 0.009(5) -0.023(6)
C(41) 0.054(7) 0.046(6) 0.067(8) -0.013(5) 0.021(6) -0.044(6)
C(42) 0.092(9) 0.048(7) 0.059(7) 0.010(6) -0.006(6) -0.037(6)
C(43) 0.078(9) 0.077(9) 0.087(9) 0.007(7) -0.012(7) -0.066(8)
C(44) 0.108(11) 0.058(8) 0.042(7) -0.004(7) 0.005(7) -0.033(6)
C(45) 0.065(8) 0.061(8) 0.082(9) 0.008(6) -0.002(6) -0.052(7)
C(46) 0.071(8) 0.036(6) 0.056(7) -0.005(5) 0.016(6) -0.031(6)
C(47) 0.096(9) 0.029(5) 0.043(6) -0.008(6) 0.009(6) -0.014(5)
C(48) 0.089(9) 0.033(6) 0.051(7) -0.003(5) 0.006(6) -0.021(5)
C(49) 0.124(16) 0.20(2) 0.056(11) 0.121(15) -0.058(11) -0.086(13)
C(50) 0.146(14) 0.095(11) 0.043(8) 0.082(10) -0.026(8) -0.044(8)
C(51) 0.058(6) 0.040(6) 0.030(5) 0.030(5) -0.004(5) -0.014(5)
C(52) 0.064(7) 0.048(6) 0.049(6) -0.003(5) 0.001(5) -0.033(6)
C(53) 0.048(6) 0.057(7) 0.034(5) 0.003(5) -0.003(4) -0.029(5)
C(54) 0.052(8) 0.142(14) 0.105(11) 0.004(8) -0.021(8) -0.104(11)
C(55) 0.058(10) 0.28(2) 0.129(16) 0.040(13) -0.045(11) -0.165(19)
C(56) 0.038(8) 0.22(2) 0.072(11) 0.051(11) -0.028(7) -0.090(13)
C(57) 0.031(6) 0.130(12) 0.057(8) 0.010(6) -0.004(6) -0.056(8)
C(58) 0.028(5) 0.054(6) 0.021(4) 0.016(4) -0.009(4) -0.022(4)
C(59) 0.024(4) 0.039(5) 0.044(5) 0.002(4) 0.003(4) -0.028(4)
C(60) 0.031(5) 0.045(5) 0.027(4) 0.013(4) -0.006(4) -0.021(4)
C(61) 0.039(6) 0.108(11) 0.051(7) 0.029(6) -0.017(6) -0.043(7)
C(62) 0.063(10) 0.22(2) 0.085(12) 0.073(11) -0.045(9) -0.099(15)
C(63) 0.039(5) 0.045(5) 0.055(6) 0.005(4) -0.011(5) -0.039(5)
C(64) 0.046(6) 0.042(5) 0.042(5) 0.005(4) -0.013(5) -0.022(5)
C(65) 0.030(5) 0.047(6) 0.049(6) 0.006(4) -0.004(4) -0.032(5)
C(66) 0.027(5) 0.071(7) 0.051(6) 0.002(5) -0.009(5) -0.023(6)
C(67) 0.054(7) 0.078(8) 0.034(6) 0.002(6) -0.014(5) -0.023(6)
C(68) 0.048(6) 0.064(7) 0.043(6) 0.004(5) -0.012(5) -0.019(5)
C(69) 0.029(5) 0.072(7) 0.041(6) -0.011(5) -0.002(4) -0.024(5)
C(70) 0.044(6) 0.034(5) 0.039(5) -0.003(4) -0.001(4) -0.019(4)
C(71) 0.033(5) 0.038(5) 0.050(6) 0.005(4) -0.015(5) -0.029(4)
C(72) 0.028(5) 0.048(6) 0.041(5) -0.003(4) -0.004(4) -0.023(5)
C(73) 0.063(7) 0.050(6) 0.042(5) -0.022(5) -0.010(5) -0.017(5)
C(74) 0.068(8) 0.074(8) 0.049(7) -0.014(6) 0.011(6) -0.032(6)
C(75) 0.073(7) 0.046(6) 0.082(8) 0.023(5) -0.029(6) -0.054(6)
C(76) 0.072(8) 0.041(6) 0.079(8) -0.003(5) -0.019(6) -0.037(6)
C(77) 0.059(7) 0.077(8) 0.053(7) -0.014(6) 0.017(5) -0.042(6)
C(78) 0.070(7) 0.064(7) 0.078(8) 0.041(6) -0.018(6) -0.056(7)
C(79) 0.077(8) 0.057(7) 0.078(8) 0.005(6) -0.034(7) -0.035(7)

#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(1) C(79) 1.799(19) yes . .
Cl(2) C(79) 1.752(12) yes . .
O(1) C(4) 1.469(12) yes . .
O(1) C(73) 1.442(9) yes . .
O(2) C(11) 1.454(11) yes . .
O(2) C(74) 1.445(11) yes . .
O(3) C(28) 1.449(13) yes . .
O(3) C(75) 1.449(14) yes . .
O(4) C(35) 1.450(12) yes . .
O(4) C(76) 1.429(17) yes . .
O(5) C(52) 1.455(10) yes . .
O(5) C(77) 1.436(17) yes . .
O(6) C(59) 1.469(14) yes . .
O(6) C(78) 1.436(12) yes . .
O(7) C(80) 1.19(3) yes . .
O(8) C(80) 1.51(4) yes . .
O(9) C(81) 1.26(4) yes . .
O(10) C(82) 1.282(16) yes . .
O(11) C(83) 1.17(4) yes . .
O(12) C(84) 1.43(3) yes . .
O(13) C(84) 1.35(3) yes . .
C(1) C(2) 1.379(18) yes . .
C(1) C(8) 1.37(2) yes . .
C(2) C(3) 1.40(2) yes . .
C(3) C(4) 1.505(15) yes . .
C(3) C(10) 1.369(17) yes . .
C(4) C(5) 1.53(2) yes . .
C(4) C(72) 1.499(11) yes . .
C(5) C(6) 1.394(18) yes . .
C(5) C(12) 1.375(17) yes . .
C(6) C(7) 1.39(2) yes . .
C(7) C(14) 1.39(2) yes . .
C(8) C(9) 1.39(2) yes . .
C(9) C(10) 1.410(18) yes . .
C(10) C(11) 1.52(2) yes . .
C(11) C(12) 1.519(16) yes . .
C(11) C(15) 1.476(14) yes . .
C(12) C(13) 1.42(2) yes . .
C(13) C(14) 1.36(2) yes . .
C(15) C(16) 1.184(15) yes . .
C(16) C(17) 1.449(14) yes . .
C(17) C(18) 1.385(19) yes . .
C(17) C(19) 1.401(11) yes . .
C(18) C(20) 1.382(14) yes . .
C(19) C(21) 1.367(15) yes . .
C(20) C(22) 1.399(11) yes . .
C(21) C(22) 1.391(18) yes . .
C(22) C(23) 1.445(14) yes . .
C(23) C(24) 1.189(15) yes . .
C(24) C(28) 1.476(14) yes . .
C(25) C(26) 1.37(2) yes . .
C(25) C(32) 1.40(2) yes . .
C(26) C(27) 1.385(18) yes . .
C(27) C(28) 1.531(14) yes . .
C(27) C(34) 1.396(12) yes . .
C(28) C(29) 1.516(15) yes . .
C(29) C(30) 1.394(16) yes . .
C(29) C(36) 1.387(11) yes . .
C(30) C(31) 1.40(2) yes . .
C(31) C(38) 1.387(16) yes . .
C(32) C(33) 1.34(3) yes . .
C(33) C(34) 1.405(19) yes . .
C(34) C(35) 1.511(17) yes . .
C(35) C(36) 1.509(16) yes . .
C(35) C(39) 1.469(18) yes . .
C(36) C(37) 1.414(19) yes . .
C(37) C(38) 1.36(2) yes . .
C(39) C(40) 1.20(2) yes . .
C(40) C(41) 1.44(2) yes . .
C(41) C(42) 1.37(2) yes . .
C(41) C(43) 1.37(2) yes . .
C(42) C(44) 1.39(2) yes . .
C(43) C(45) 1.40(2) yes . .
C(44) C(46) 1.37(2) yes . .
C(45) C(46) 1.39(2) yes . .
C(46) C(47) 1.44(2) yes . .
C(47) C(48) 1.182(19) yes . .
C(48) C(52) 1.495(19) yes . .
C(49) C(50) 1.35(3) yes . .
C(49) C(56) 1.33(3) yes . .
C(50) C(51) 1.402(18) yes . .
C(51) C(52) 1.56(2) yes . .
C(51) C(58) 1.361(14) yes . .
C(52) C(53) 1.491(15) yes . .
C(53) C(54) 1.40(2) yes . .
C(53) C(60) 1.363(14) yes . .
C(54) C(55) 1.37(2) yes . .
C(55) C(62) 1.36(3) yes . .
C(56) C(57) 1.39(2) yes . .
C(57) C(58) 1.39(2) yes . .
C(58) C(59) 1.494(13) yes . .
C(59) C(60) 1.521(19) yes . .
C(59) C(63) 1.491(11) yes . .
C(60) C(61) 1.415(16) yes . .
C(61) C(62) 1.36(3) yes . .
C(63) C(64) 1.197(12) yes . .
C(64) C(65) 1.448(11) yes . .
C(65) C(66) 1.378(17) yes . .
C(65) C(67) 1.382(17) yes . .
C(66) C(68) 1.384(12) yes . .
C(67) C(69) 1.377(11) yes . .
C(68) C(70) 1.398(17) yes . .
C(69) C(70) 1.382(16) yes . .
C(70) C(71) 1.436(11) yes . .
C(71) C(72) 1.174(10) yes . .
C(1) H(1) 0.950 no . .
C(2) H(2) 0.950 no . .
C(6) H(3) 0.950 no . .
C(7) H(4) 0.950 no . .
C(8) H(5) 0.950 no . .
C(9) H(6) 0.950 no . .
C(13) H(7) 0.950 no . .
C(14) H(8) 0.950 no . .
C(18) H(9) 0.950 no . .
C(19) H(10) 0.950 no . .
C(20) H(11) 0.950 no . .
C(21) H(12) 0.950 no . .
C(25) H(13) 0.950 no . .
C(26) H(14) 0.950 no . .
C(30) H(15) 0.950 no . .
C(31) H(16) 0.950 no . .
C(32) H(17) 0.950 no . .
C(33) H(18) 0.950 no . .
C(37) H(19) 0.950 no . .
C(38) H(20) 0.950 no . .
C(42) H(21) 0.950 no . .
C(43) H(22) 0.950 no . .
C(44) H(23) 0.950 no . .
C(45) H(24) 0.950 no . .
C(49) H(25) 0.950 no . .
C(50) H(26) 0.950 no . .
C(54) H(27) 0.950 no . .
C(55) H(28) 0.950 no . .
C(56) H(29) 0.950 no . .
C(57) H(30) 0.950 no . .
C(61) H(31) 0.950 no . .
C(62) H(32) 0.950 no . .
C(66) H(33) 0.950 no . .
C(67) H(34) 0.950 no . .
C(68) H(35) 0.950 no . .
C(69) H(36) 0.950 no . .
C(73) H(37) 0.950 no . .
C(73) H(38) 0.950 no . .
C(73) H(39) 0.950 no . .
C(74) H(40) 0.950 no . .
C(74) H(41) 0.950 no . .
C(74) H(42) 0.950 no . .
C(75) H(43) 0.950 no . .
C(75) H(44) 0.950 no . .
C(75) H(45) 0.950 no . .
C(76) H(46) 0.950 no . .
C(76) H(47) 0.950 no . .
C(76) H(48) 0.950 no . .
C(77) H(49) 0.950 no . .
C(77) H(50) 0.950 no . .
C(77) H(51) 0.950 no . .
C(78) H(52) 0.950 no . .
C(78) H(53) 0.950 no . .
C(78) H(54) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(4) O(1) C(73) 112.8(7) yes . . .
C(11) O(2) C(74) 114.2(9) yes . . .
C(28) O(3) C(75) 115.2(6) yes . . .
C(35) O(4) C(76) 114.5(7) yes . . .
C(52) O(5) C(77) 113.1(8) yes . . .
C(59) O(6) C(78) 113.4(6) yes . . .
C(2) C(1) C(8) 119.4(15) yes . . .
C(1) C(2) C(3) 120.9(12) yes . . .
C(2) C(3) C(4) 117.8(10) yes . . .
C(2) C(3) C(10) 120.1(11) yes . . .
C(4) C(3) C(10) 122.1(12) yes . . .
O(1) C(4) C(3) 111.5(9) yes . . .
O(1) C(4) C(5) 109.0(8) yes . . .
O(1) C(4) C(72) 102.5(8) yes . . .
C(3) C(4) C(5) 115.0(9) yes . . .
C(3) C(4) C(72) 110.4(8) yes . . .
C(5) C(4) C(72) 107.7(9) yes . . .
C(4) C(5) C(6) 117.9(11) yes . . .
C(4) C(5) C(12) 121.8(10) yes . . .
C(6) C(5) C(12) 120.3(14) yes . . .
C(5) C(6) C(7) 121.1(12) yes . . .
C(6) C(7) C(14) 119.1(13) yes . . .
C(1) C(8) C(9) 120.4(13) yes . . .
C(8) C(9) C(10) 120.5(13) yes . . .
C(3) C(10) C(9) 118.6(14) yes . . .
C(3) C(10) C(11) 123.5(11) yes . . .
C(9) C(10) C(11) 117.8(11) yes . . .
O(2) C(11) C(10) 110.7(8) yes . . .
O(2) C(11) C(12) 109.8(8) yes . . .
O(2) C(11) C(15) 103.4(9) yes . . .
C(10) C(11) C(12) 113.5(10) yes . . .
C(10) C(11) C(15) 111.0(9) yes . . .
C(12) C(11) C(15) 108.0(9) yes . . .
C(5) C(12) C(11) 123.1(13) yes . . .
C(5) C(12) C(13) 117.5(11) yes . . .
C(11) C(12) C(13) 119.3(11) yes . . .
C(12) C(13) C(14) 122.4(13) yes . . .
C(7) C(14) C(13) 119.5(16) yes . . .
C(11) C(15) C(16) 178.3(11) yes . . .
C(15) C(16) C(17) 175.2(15) yes . . .
C(16) C(17) C(18) 120.5(8) yes . . .
C(16) C(17) C(19) 121.1(11) yes . . .
C(18) C(17) C(19) 118.3(9) yes . . .
C(17) C(18) C(20) 121.7(8) yes . . .
C(17) C(19) C(21) 120.0(12) yes . . .
C(18) C(20) C(22) 119.8(11) yes . . .
C(19) C(21) C(22) 121.9(8) yes . . .
C(20) C(22) C(21) 118.2(9) yes . . .
C(20) C(22) C(23) 119.3(11) yes . . .
C(21) C(22) C(23) 122.3(7) yes . . .
C(22) C(23) C(24) 176.5(12) yes . . .
C(23) C(24) C(28) 178.8(11) yes . . .
C(26) C(25) C(32) 120.1(17) yes . . .
C(25) C(26) C(27) 120.6(10) yes . . .
C(26) C(27) C(28) 118.1(7) yes . . .
C(26) C(27) C(34) 119.2(10) yes . . .
C(28) C(27) C(34) 122.7(10) yes . . .
O(3) C(28) C(24) 104.8(6) yes . . .
O(3) C(28) C(27) 109.8(7) yes . . .
O(3) C(28) C(29) 109.7(10) yes . . .
C(24) C(28) C(27) 108.5(10) yes . . .
C(24) C(28) C(29) 109.8(7) yes . . .
C(27) C(28) C(29) 113.9(6) yes . . .
C(28) C(29) C(30) 117.5(7) yes . . .
C(28) C(29) C(36) 121.7(9) yes . . .
C(30) C(29) C(36) 120.7(10) yes . . .
C(29) C(30) C(31) 120.4(8) yes . . .
C(30) C(31) C(38) 119.0(14) yes . . .
C(25) C(32) C(33) 120.1(15) yes . . .
C(32) C(33) C(34) 121.0(11) yes . . .
C(27) C(34) C(33) 119.0(12) yes . . .
C(27) C(34) C(35) 123.4(10) yes . . .
C(33) C(34) C(35) 117.7(9) yes . . .
O(4) C(35) C(34) 110.6(7) yes . . .
O(4) C(35) C(36) 110.4(11) yes . . .
O(4) C(35) C(39) 103.5(7) yes . . .
C(34) C(35) C(36) 112.9(7) yes . . .
C(34) C(35) C(39) 110.1(12) yes . . .
C(36) C(35) C(39) 109.0(8) yes . . .
C(29) C(36) C(35) 125.2(10) yes . . .
C(29) C(36) C(37) 117.4(10) yes . . .
C(35) C(36) C(37) 117.4(8) yes . . .
C(36) C(37) C(38) 122.4(10) yes . . .
C(31) C(38) C(37) 120.2(15) yes . . .
C(35) C(39) C(40) 178.1(16) yes . . .
C(39) C(40) C(41) 178.7(11) yes . . .
C(40) C(41) C(42) 121.9(12) yes . . .
C(40) C(41) C(43) 117.7(16) yes . . .
C(42) C(41) C(43) 120.3(15) yes . . .
C(41) C(42) C(44) 119.1(13) yes . . .
C(41) C(43) C(45) 119.9(18) yes . . .
C(42) C(44) C(46) 122.4(16) yes . . .
C(43) C(45) C(46) 120.6(13) yes . . .
C(44) C(46) C(45) 117.7(14) yes . . .
C(44) C(46) C(47) 123.0(17) yes . . .
C(45) C(46) C(47) 119.2(13) yes . . .
C(46) C(47) C(48) 177.4(18) yes . . .
C(47) C(48) C(52) 175.3(13) yes . . .
C(50) C(49) C(56) 120.0(18) yes . . .
C(49) C(50) C(51) 121.9(15) yes . . .
C(50) C(51) C(52) 119.4(11) yes . . .
C(50) C(51) C(58) 118.9(15) yes . . .
C(52) C(51) C(58) 121.7(9) yes . . .
O(5) C(52) C(48) 103.3(8) yes . . .
O(5) C(52) C(51) 107.4(10) yes . . .
O(5) C(52) C(53) 113.0(10) yes . . .
C(48) C(52) C(51) 108.1(11) yes . . .
C(48) C(52) C(53) 110.1(11) yes . . .
C(51) C(52) C(53) 114.2(10) yes . . .
C(52) C(53) C(54) 116.5(11) yes . . .
C(52) C(53) C(60) 122.1(13) yes . . .
C(54) C(53) C(60) 121.4(11) yes . . .
C(53) C(54) C(55) 118.4(18) yes . . .
C(54) C(55) C(62) 122(2) yes . . .
C(49) C(56) C(57) 120(2) yes . . .
C(56) C(57) C(58) 120.6(16) yes . . .
C(51) C(58) C(57) 118.5(10) yes . . .
C(51) C(58) C(59) 123.0(12) yes . . .
C(57) C(58) C(59) 118.4(9) yes . . .
O(6) C(59) C(58) 111.4(10) yes . . .
O(6) C(59) C(60) 109.5(8) yes . . .
O(6) C(59) C(63) 101.8(7) yes . . .
C(58) C(59) C(60) 113.8(7) yes . . .
C(58) C(59) C(63) 111.7(8) yes . . .
C(60) C(59) C(63) 107.9(10) yes . . .
C(53) C(60) C(59) 123.5(9) yes . . .
C(53) C(60) C(61) 117.4(13) yes . . .
C(59) C(60) C(61) 119.0(9) yes . . .
C(60) C(61) C(62) 121.9(13) yes . . .
C(55) C(62) C(61) 118.6(19) yes . . .
C(59) C(63) C(64) 177.1(14) yes . . .
C(63) C(64) C(65) 172.8(10) yes . . .
C(64) C(65) C(66) 119.3(10) yes . . .
C(64) C(65) C(67) 121.4(10) yes . . .
C(66) C(65) C(67) 119.3(8) yes . . .
C(65) C(66) C(68) 120.4(11) yes . . .
C(65) C(67) C(69) 119.9(10) yes . . .
C(66) C(68) C(70) 121.0(11) yes . . .
C(67) C(69) C(70) 122.2(11) yes . . .
C(68) C(70) C(69) 117.1(8) yes . . .
C(68) C(70) C(71) 120.1(10) yes . . .
C(69) C(70) C(71) 122.7(10) yes . . .
C(70) C(71) C(72) 178.6(10) yes . . .
C(4) C(72) C(71) 175.6(14) yes . . .
Cl(1) C(79) Cl(2) 110.5(7) yes . . .
O(7) C(80) O(8) 97(3) yes . . .
O(12) C(84) O(13) 154(3) yes . . .
C(2) C(1) H(1) 120.8 no . . .
C(8) C(1) H(1) 119.8 no . . .
C(1) C(2) H(2) 119.9 no . . .
C(3) C(2) H(2) 119.2 no . . .
C(5) C(6) H(3) 118.8 no . . .
C(7) C(6) H(3) 120.1 no . . .
C(6) C(7) H(4) 120.7 no . . .
C(14) C(7) H(4) 120.2 no . . .
C(1) C(8) H(5) 119.6 no . . .
C(9) C(8) H(5) 120.0 no . . .
C(8) C(9) H(6) 120.0 no . . .
C(10) C(9) H(6) 119.5 no . . .
C(12) C(13) H(7) 118.3 no . . .
C(14) C(13) H(7) 119.3 no . . .
C(7) C(14) H(8) 120.4 no . . .
C(13) C(14) H(8) 120.1 no . . .
C(17) C(18) H(9) 118.7 no . . .
C(20) C(18) H(9) 119.6 no . . .
C(17) C(19) H(10) 119.7 no . . .
C(21) C(19) H(10) 120.2 no . . .
C(18) C(20) H(11) 120.3 no . . .
C(22) C(20) H(11) 120.0 no . . .
C(19) C(21) H(12) 119.7 no . . .
C(22) C(21) H(12) 118.4 no . . .
C(26) C(25) H(13) 119.6 no . . .
C(32) C(25) H(13) 120.3 no . . .
C(25) C(26) H(14) 120.9 no . . .
C(27) C(26) H(14) 118.5 no . . .
C(29) C(30) H(15) 119.3 no . . .
C(31) C(30) H(15) 120.3 no . . .
C(30) C(31) H(16) 120.5 no . . .
C(38) C(31) H(16) 120.5 no . . .
C(25) C(32) H(17) 119.1 no . . .
C(33) C(32) H(17) 120.7 no . . .
C(32) C(33) H(18) 119.6 no . . .
C(34) C(33) H(18) 119.4 no . . .
C(36) C(37) H(19) 118.6 no . . .
C(38) C(37) H(19) 119.0 no . . .
C(31) C(38) H(20) 119.5 no . . .
C(37) C(38) H(20) 120.3 no . . .
C(41) C(42) H(21) 118.9 no . . .
C(44) C(42) H(21) 122.0 no . . .
C(41) C(43) H(22) 119.6 no . . .
C(45) C(43) H(22) 120.5 no . . .
C(42) C(44) H(23) 119.2 no . . .
C(46) C(44) H(23) 118.4 no . . .
C(43) C(45) H(24) 120.6 no . . .
C(46) C(45) H(24) 118.8 no . . .
C(50) C(49) H(25) 120.6 no . . .
C(56) C(49) H(25) 119.3 no . . .
C(49) C(50) H(26) 119.4 no . . .
C(51) C(50) H(26) 118.6 no . . .
C(53) C(54) H(27) 121.9 no . . .
C(55) C(54) H(27) 119.7 no . . .
C(54) C(55) H(28) 120.0 no . . .
C(62) C(55) H(28) 117.7 no . . .
C(49) C(56) H(29) 119.6 no . . .
C(57) C(56) H(29) 120.2 no . . .
C(56) C(57) H(30) 120.5 no . . .
C(58) C(57) H(30) 118.9 no . . .
C(60) C(61) H(31) 117.2 no . . .
C(62) C(61) H(31) 120.9 no . . .
C(55) C(62) H(32) 121.3 no . . .
C(61) C(62) H(32) 120.0 no . . .
C(65) C(66) H(33) 119.4 no . . .
C(68) C(66) H(33) 120.1 no . . .
C(65) C(67) H(34) 119.5 no . . .
C(69) C(67) H(34) 120.7 no . . .
C(66) C(68) H(35) 120.4 no . . .
C(70) C(68) H(35) 118.6 no . . .
C(67) C(69) H(36) 119.4 no . . .
C(70) C(69) H(36) 118.3 no . . .
O(1) C(73) H(37) 109.3 no . . .
O(1) C(73) H(38) 109.3 no . . .
O(1) C(73) H(39) 109.8 no . . .
H(37) C(73) H(38) 109.5 no . . .
H(37) C(73) H(39) 109.5 no . . .
H(38) C(73) H(39) 109.5 no . . .
O(2) C(74) H(40) 108.3 no . . .
O(2) C(74) H(41) 110.5 no . . .
O(2) C(74) H(42) 109.6 no . . .
H(40) C(74) H(41) 109.5 no . . .
H(40) C(74) H(42) 109.5 no . . .
H(41) C(74) H(42) 109.5 no . . .
O(3) C(75) H(43) 109.7 no . . .
O(3) C(75) H(44) 110.0 no . . .
O(3) C(75) H(45) 108.7 no . . .
H(43) C(75) H(44) 109.5 no . . .
H(43) C(75) H(45) 109.5 no . . .
H(44) C(75) H(45) 109.5 no . . .
O(4) C(76) H(46) 108.6 no . . .
O(4) C(76) H(47) 109.8 no . . .
O(4) C(76) H(48) 110.0 no . . .
H(46) C(76) H(47) 109.5 no . . .
H(46) C(76) H(48) 109.5 no . . .
H(47) C(76) H(48) 109.5 no . . .
O(5) C(77) H(49) 108.1 no . . .
O(5) C(77) H(50) 110.0 no . . .
O(5) C(77) H(51) 110.3 no . . .
H(49) C(77) H(50) 109.5 no . . .
H(49) C(77) H(51) 109.5 no . . .
H(50) C(77) H(51) 109.5 no . . .
O(6) C(78) H(52) 109.3 no . . .
O(6) C(78) H(53) 109.8 no . . .
O(6) C(78) H(54) 109.3 no . . .
H(52) C(78) H(53) 109.5 no . . .
H(52) C(78) H(54) 109.5 no . . .
H(53) C(78) H(54) 109.5 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(73) O(1) C(4) C(3) 58.2(12) ? . . . .
C(73) O(1) C(4) C(5) -69.8(11) ? . . . .
C(73) O(1) C(4) C(72) 176.3(10) ? . . . .
C(74) O(2) C(11) C(10) -63.6(12) ? . . . .
C(74) O(2) C(11) C(12) 62.4(14) ? . . . .
C(74) O(2) C(11) C(15) 177.5(11) ? . . . .
C(75) O(3) C(28) C(24) 174.7(9) ? . . . .
C(75) O(3) C(28) C(27) 58.3(12) ? . . . .
C(75) O(3) C(28) C(29) -67.5(10) ? . . . .
C(76) O(4) C(35) C(34) -62.0(14) ? . . . .
C(76) O(4) C(35) C(36) 63.6(12) ? . . . .
C(76) O(4) C(35) C(39) -179.9(9) ? . . . .
C(77) O(5) C(52) C(48) -179.9(8) ? . . . .
C(77) O(5) C(52) C(51) 66.0(12) ? . . . .
C(77) O(5) C(52) C(53) -60.9(17) ? . . . .
C(78) O(6) C(59) C(58) -58.6(12) ? . . . .
C(78) O(6) C(59) C(60) 68.2(11) ? . . . .
C(78) O(6) C(59) C(63) -177.8(11) ? . . . .
C(2) C(1) C(8) C(9) 2.7(12) ? . . . .
C(8) C(1) C(2) C(3) -2.7(11) ? . . . .
C(1) C(2) C(3) C(4) -179.9(5) ? . . . .
C(1) C(2) C(3) C(10) 0.7(10) ? . . . .
C(2) C(3) C(4) O(1) 48.1(9) ? . . . .
C(2) C(3) C(4) C(5) 172.8(6) ? . . . .
C(2) C(3) C(4) C(72) -65.1(11) ? . . . .
C(2) C(3) C(10) C(9) 1.2(10) ? . . . .
C(2) C(3) C(10) C(11) 178.5(6) ? . . . .
C(4) C(3) C(10) C(9) -178.2(6) ? . . . .
C(4) C(3) C(10) C(11) -0.8(10) ? . . . .
C(10) C(3) C(4) O(1) -132.6(8) ? . . . .
C(10) C(3) C(4) C(5) -7.9(9) ? . . . .
C(10) C(3) C(4) C(72) 114.2(10) ? . . . .
O(1) C(4) C(5) C(6) -47.0(9) ? . . . .
O(1) C(4) C(5) C(12) 135.4(7) ? . . . .
O(1) C(4) C(72) C(71) 163(16) ? . . . .
C(3) C(4) C(5) C(6) -173.0(6) ? . . . .
C(3) C(4) C(5) C(12) 9.4(10) ? . . . .
C(3) C(4) C(72) C(71) -78(17) ? . . . .
C(5) C(4) C(72) C(71) 49(17) ? . . . .
C(72) C(4) C(5) C(6) 63.5(9) ? . . . .
C(72) C(4) C(5) C(12) -114.2(9) ? . . . .
C(4) C(5) C(6) C(7) -178.1(7) ? . . . .
C(4) C(5) C(12) C(11) -2.2(11) ? . . . .
C(4) C(5) C(12) C(13) 177.6(7) ? . . . .
C(6) C(5) C(12) C(11) -179.8(6) ? . . . .
C(6) C(5) C(12) C(13) -0.0(9) ? . . . .
C(12) C(5) C(6) C(7) -0.4(10) ? . . . .
C(5) C(6) C(7) C(14) 0.0(12) ? . . . .
C(6) C(7) C(14) C(13) 0.9(14) ? . . . .
C(1) C(8) C(9) C(10) -0.8(12) ? . . . .
C(8) C(9) C(10) C(3) -1.2(11) ? . . . .
C(8) C(9) C(10) C(11) -178.7(7) ? . . . .
C(3) C(10) C(11) O(2) 131.9(8) ? . . . .
C(3) C(10) C(11) C(12) 8.0(10) ? . . . .
C(3) C(10) C(11) C(15) -113.9(9) ? . . . .
C(9) C(10) C(11) O(2) -50.7(9) ? . . . .
C(9) C(10) C(11) C(12) -174.7(6) ? . . . .
C(9) C(10) C(11) C(15) 63.5(9) ? . . . .
O(2) C(11) C(12) C(5) -130.8(9) ? . . . .
O(2) C(11) C(12) C(13) 49.5(12) ? . . . .
O(2) C(11) C(15) C(16) -155(55) ? . . . .
C(10) C(11) C(12) C(5) -6.4(10) ? . . . .
C(10) C(11) C(12) C(13) 173.9(6) ? . . . .
C(10) C(11) C(15) C(16) 87(56) ? . . . .
C(12) C(11) C(15) C(16) -38(54) ? . . . .
C(15) C(11) C(12) C(5) 117.2(11) ? . . . .
C(15) C(11) C(12) C(13) -62.6(11) ? . . . .
C(5) C(12) C(13) C(14) 1.0(12) ? . . . .
C(11) C(12) C(13) C(14) -179.3(8) ? . . . .
C(12) C(13) C(14) C(7) -1.4(14) ? . . . .
C(11) C(15) C(16) C(17) 54(65) ? . . . .
C(15) C(16) C(17) C(18) 91(15) ? . . . .
C(15) C(16) C(17) C(19) -86(15) ? . . . .
C(16) C(17) C(18) C(20) -174.2(12) ? . . . .
C(16) C(17) C(19) C(21) 174.5(12) ? . . . .
C(18) C(17) C(19) C(21) -2.7(19) ? . . . .
C(19) C(17) C(18) C(20) 3.0(19) ? . . . .
C(17) C(18) C(20) C(22) -1.8(19) ? . . . .
C(17) C(19) C(21) C(22) 1.2(19) ? . . . .
C(18) C(20) C(22) C(21) 0.2(14) ? . . . .
C(18) C(20) C(22) C(23) 175.2(11) ? . . . .
C(19) C(21) C(22) C(20) 0.1(17) ? . . . .
C(19) C(21) C(22) C(23) -174.8(12) ? . . . .
C(20) C(22) C(23) C(24) -99(19) ? . . . .
C(21) C(22) C(23) C(24) 76(19) ? . . . .
C(22) C(23) C(24) C(28) -29(57) ? . . . .
C(23) C(24) C(28) O(3) 138(59) ? . . . .
C(23) C(24) C(28) C(27) -105(59) ? . . . .
C(23) C(24) C(28) C(29) 21(41) ? . . . .
C(26) C(25) C(32) C(33) 1(2) ? . . . .
C(32) C(25) C(26) C(27) -0(2) ? . . . .
C(25) C(26) C(27) C(28) 179.5(13) ? . . . .
C(25) C(26) C(27) C(34) -0.4(16) ? . . . .
C(26) C(27) C(28) O(3) 51.9(14) ? . . . .
C(26) C(27) C(28) C(24) -62.0(13) ? . . . .
C(26) C(27) C(28) C(29) 175.3(11) ? . . . .
C(26) C(27) C(34) C(33) 0.2(15) ? . . . .
C(26) C(27) C(34) C(35) -179.1(12) ? . . . .
C(28) C(27) C(34) C(33) -179.6(11) ? . . . .
C(28) C(27) C(34) C(35) 1.1(19) ? . . . .
C(34) C(27) C(28) O(3) -128.2(11) ? . . . .
C(34) C(27) C(28) C(24) 117.8(12) ? . . . .
C(34) C(27) C(28) C(29) -4.8(16) ? . . . .
O(3) C(28) C(29) C(30) -53.9(12) ? . . . .
O(3) C(28) C(29) C(36) 127.2(11) ? . . . .
C(24) C(28) C(29) C(30) 60.7(14) ? . . . .
C(24) C(28) C(29) C(36) -118.2(11) ? . . . .
C(27) C(28) C(29) C(30) -177.4(11) ? . . . .
C(27) C(28) C(29) C(36) 3.7(16) ? . . . .
C(28) C(29) C(30) C(31) -179.8(9) ? . . . .
C(28) C(29) C(36) C(35) 1.1(19) ? . . . .
C(28) C(29) C(36) C(37) 178.0(12) ? . . . .
C(30) C(29) C(36) C(35) -177.8(12) ? . . . .
C(30) C(29) C(36) C(37) -0.9(18) ? . . . .
C(36) C(29) C(30) C(31) -0.9(19) ? . . . .
C(29) C(30) C(31) C(38) 2(2) ? . . . .
C(30) C(31) C(38) C(37) -1(2) ? . . . .
C(25) C(32) C(33) C(34) -1(2) ? . . . .
C(32) C(33) C(34) C(27) 0.7(17) ? . . . .
C(32) C(33) C(34) C(35) 180.0(13) ? . . . .
C(27) C(34) C(35) O(4) 127.8(11) ? . . . .
C(27) C(34) C(35) C(36) 3.6(18) ? . . . .
C(27) C(34) C(35) C(39) -118.4(12) ? . . . .
C(33) C(34) C(35) O(4) -51.5(17) ? . . . .
C(33) C(34) C(35) C(36) -175.7(12) ? . . . .
C(33) C(34) C(35) C(39) 62.3(13) ? . . . .
O(4) C(35) C(36) C(29) -129.1(12) ? . . . .
O(4) C(35) C(36) C(37) 54.0(14) ? . . . .
O(4) C(35) C(39) C(40) -77(25) ? . . . .
C(34) C(35) C(36) C(29) -4.8(18) ? . . . .
C(34) C(35) C(36) C(37) 178.3(12) ? . . . .
C(34) C(35) C(39) C(40) 165(24) ? . . . .
C(36) C(35) C(39) C(40) 40(25) ? . . . .
C(39) C(35) C(36) C(29) 117.9(13) ? . . . .
C(39) C(35) C(36) C(37) -59.0(15) ? . . . .
C(29) C(36) C(37) C(38) 2(2) ? . . . .
C(35) C(36) C(37) C(38) 179.1(15) ? . . . .
C(36) C(37) C(38) C(31) -1(2) ? . . . .
C(35) C(39) C(40) C(41) -124(85) ? . . . .
C(39) C(40) C(41) C(42) -60(79) ? . . . .
C(39) C(40) C(41) C(43) 116(79) ? . . . .
C(40) C(41) C(42) C(44) 176.6(9) ? . . . .
C(40) C(41) C(43) C(45) -175.3(9) ? . . . .
C(42) C(41) C(43) C(45) 1.7(15) ? . . . .
C(43) C(41) C(42) C(44) -0.2(11) ? . . . .
C(41) C(42) C(44) C(46) -2.0(15) ? . . . .
C(41) C(43) C(45) C(46) -1.1(15) ? . . . .
C(42) C(44) C(46) C(45) 2.5(15) ? . . . .
C(42) C(44) C(46) C(47) -177.2(9) ? . . . .
C(43) C(45) C(46) C(44) -1.0(14) ? . . . .
C(43) C(45) C(46) C(47) 178.7(9) ? . . . .
C(44) C(46) C(47) C(48) -178(15) ? . . . .
C(45) C(46) C(47) C(48) 2(16) ? . . . .
C(46) C(47) C(48) C(52) -35(34) ? . . . .
C(47) C(48) C(52) O(5) 123(17) ? . . . .
C(47) C(48) C(52) C(51) -123(17) ? . . . .
C(47) C(48) C(52) C(53) 2(13) ? . . . .
C(50) C(49) C(56) C(57) 1(2) ? . . . .
C(56) C(49) C(50) C(51) -1(2) ? . . . .
C(49) C(50) C(51) C(52) -178.4(15) ? . . . .
C(49) C(50) C(51) C(58) -0(2) ? . . . .
C(50) C(51) C(52) O(5) 45.6(14) ? . . . .
C(50) C(51) C(52) C(48) -65.3(12) ? . . . .
C(50) C(51) C(52) C(53) 171.8(11) ? . . . .
C(50) C(51) C(58) C(57) 0.5(16) ? . . . .
C(50) C(51) C(58) C(59) 176.6(11) ? . . . .
C(52) C(51) C(58) C(57) 178.8(10) ? . . . .
C(52) C(51) C(58) C(59) -5.1(15) ? . . . .
C(58) C(51) C(52) O(5) -132.7(10) ? . . . .
C(58) C(51) C(52) C(48) 116.4(10) ? . . . .
C(58) C(51) C(52) C(53) -6.5(15) ? . . . .
O(5) C(52) C(53) C(54) -50.3(17) ? . . . .
O(5) C(52) C(53) C(60) 133.2(12) ? . . . .
C(48) C(52) C(53) C(54) 64.6(14) ? . . . .
C(48) C(52) C(53) C(60) -111.8(14) ? . . . .
C(51) C(52) C(53) C(54) -173.6(11) ? . . . .
C(51) C(52) C(53) C(60) 10.0(15) ? . . . .
C(52) C(53) C(54) C(55) -176.4(17) ? . . . .
C(52) C(53) C(60) C(59) -2.0(17) ? . . . .
C(52) C(53) C(60) C(61) 176.0(11) ? . . . .
C(54) C(53) C(60) C(59) -178.3(12) ? . . . .
C(54) C(53) C(60) C(61) -0.3(13) ? . . . .
C(60) C(53) C(54) C(55) 0(2) ? . . . .
C(53) C(54) C(55) C(62) 0(2) ? . . . .
C(54) C(55) C(62) C(61) -1(3) ? . . . .
C(49) C(56) C(57) C(58) -0.4(19) ? . . . .
C(56) C(57) C(58) C(51) -0.3(14) ? . . . .
C(56) C(57) C(58) C(59) -176.6(13) ? . . . .
C(51) C(58) C(59) O(6) 137.3(10) ? . . . .
C(51) C(58) C(59) C(60) 12.8(14) ? . . . .
C(51) C(58) C(59) C(63) -109.6(12) ? . . . .
C(57) C(58) C(59) O(6) -46.7(12) ? . . . .
C(57) C(58) C(59) C(60) -171.1(10) ? . . . .
C(57) C(58) C(59) C(63) 66.4(15) ? . . . .
O(6) C(59) C(60) C(53) -134.8(10) ? . . . .
O(6) C(59) C(60) C(61) 47.2(12) ? . . . .
O(6) C(59) C(63) C(64) -82(25) ? . . . .
C(58) C(59) C(60) C(53) -9.4(14) ? . . . .
C(58) C(59) C(60) C(61) 172.7(10) ? . . . .
C(58) C(59) C(63) C(64) 159(25) ? . . . .
C(60) C(59) C(63) C(64) 33(25) ? . . . .
C(63) C(59) C(60) C(53) 115.2(10) ? . . . .
C(63) C(59) C(60) C(61) -62.8(12) ? . . . .
C(53) C(60) C(61) C(62) 0.1(17) ? . . . .
C(59) C(60) C(61) C(62) 178.2(14) ? . . . .
C(60) C(61) C(62) C(55) 0(2) ? . . . .
C(59) C(63) C(64) C(65) 51(35) ? . . . .
C(63) C(64) C(65) C(66) -42(14) ? . . . .
C(63) C(64) C(65) C(67) 138(12) ? . . . .
C(64) C(65) C(66) C(68) 177.6(13) ? . . . .
C(64) C(65) C(67) C(69) -179.0(13) ? . . . .
C(66) C(65) C(67) C(69) 2(2) ? . . . .
C(67) C(65) C(66) C(68) -3(2) ? . . . .
C(65) C(66) C(68) C(70) 3(2) ? . . . .
C(65) C(67) C(69) C(70) 0(2) ? . . . .
C(66) C(68) C(70) C(69) -1(2) ? . . . .
C(66) C(68) C(70) C(71) 179.6(12) ? . . . .
C(67) C(69) C(70) C(68) -0.3(16) ? . . . .
C(67) C(69) C(70) C(71) 179.1(13) ? . . . .
C(68) C(70) C(71) C(72) 49(69) ? . . . .
C(69) C(70) C(71) C(72) -130(68) ? . . . .
C(70) C(71) C(72) C(4) -144(60) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(2) O(5) 3.221(8) ? . 2_566
O(1) C(79) 3.323(14) ? . 2_675
O(2) O(9) 3.43(3) ? . 2_765
O(2) C(81) 2.90(3) ? . 2_765
O(3) C(26) 3.440(13) ? . 2_755
O(5) Cl(2) 3.221(8) ? . 2_566
O(7) O(11) 3.32(3) ? . .
O(7) O(13) 3.54(5) ? . .
O(7) O(13) 2.86(4) ? . 2_665
O(7) C(64) 3.37(5) ? . .
O(7) C(65) 3.34(5) ? . .
O(7) C(66) 3.28(4) ? . .
O(7) C(84) 3.39(4) ? . 2_665
O(8) O(10) 3.53(2) ? . .
O(8) O(13) 2.15(3) ? . .
O(8) O(13) 3.51(2) ? . 2_665
O(8) C(45) 3.287(19) ? . .
O(8) C(82) 2.72(3) ? . .
O(8) C(84) 3.38(4) ? . .
O(9) O(2) 3.43(3) ? . 2_765
O(9) C(56) 3.44(6) ? . 2_666
O(10) O(8) 3.53(2) ? . .
O(10) O(11) 3.123(13) ? . 2_665
O(11) O(7) 3.32(3) ? . .
O(11) O(10) 3.123(13) ? . 2_665
O(11) C(82) 2.35(2) ? . 2_665
O(12) C(29) 3.530(18) ? . .
O(12) C(30) 3.50(2) ? . .
O(12) C(62) 3.564(17) ? . 2_665
O(13) O(7) 3.54(5) ? . .
O(13) O(7) 2.86(4) ? . 2_665
O(13) O(8) 2.15(3) ? . .
O(13) O(8) 3.51(2) ? . 2_665
O(13) C(80) 3.42(3) ? . .
C(1) C(40) 3.523(18) ? . 2_765
C(7) C(45) 3.597(18) ? . 2_665
C(8) C(41) 3.517(17) ? . 2_765
C(8) C(42) 3.291(13) ? . 2_765
C(9) C(83) 3.59(2) ? . 2_765
C(18) C(49) 3.54(2) ? . 1_654
C(26) O(3) 3.440(13) ? . 2_755
C(29) O(12) 3.530(18) ? . .
C(30) O(12) 3.50(2) ? . .
C(32) C(50) 3.48(2) ? . 2_656
C(32) C(73) 3.50(2) ? . 2_765
C(37) C(38) 3.60(3) ? . 2_655
C(38) C(37) 3.60(3) ? . 2_655
C(38) C(38) 3.28(2) ? . 2_655
C(40) C(1) 3.523(18) ? . 2_765
C(40) C(74) 3.578(11) ? . 1_446
C(41) C(8) 3.517(17) ? . 2_765
C(42) C(8) 3.291(13) ? . 2_765
C(44) C(73) 3.494(14) ? . 1_446
C(45) O(8) 3.287(19) ? . .
C(45) C(7) 3.597(18) ? . 2_665
C(46) C(73) 3.501(11) ? . 1_446
C(49) C(18) 3.54(2) ? . 1_456
C(50) C(32) 3.48(2) ? . 2_656
C(55) C(77) 3.54(3) ? . 2_566
C(56) O(9) 3.44(6) ? . 2_666
C(56) C(56) 3.463(17) ? . 2_666
C(56) C(57) 3.410(18) ? . 2_666
C(57) C(56) 3.410(18) ? . 2_666
C(62) O(12) 3.564(17) ? . 2_665
C(62) C(77) 3.43(2) ? . 2_566
C(64) O(7) 3.37(5) ? . .
C(64) C(76) 3.57(2) ? . 1_565
C(65) O(7) 3.34(5) ? . .
C(66) O(7) 3.28(4) ? . .
C(69) C(83) 3.48(3) ? . .
C(70) C(75) 3.52(2) ? . 1_565
C(73) C(32) 3.50(2) ? . 2_765
C(73) C(44) 3.494(14) ? . 1_664
C(73) C(46) 3.501(11) ? . 1_664
C(74) C(40) 3.578(11) ? . 1_664
C(74) C(81) 3.32(4) ? . 2_765
C(75) C(70) 3.52(2) ? . 1_545
C(76) C(64) 3.57(2) ? . 1_545
C(77) C(55) 3.54(3) ? . 2_566
C(77) C(62) 3.43(2) ? . 2_566
C(79) O(1) 3.323(14) ? . 2_675
C(80) O(13) 3.42(3) ? . .
C(81) O(2) 2.90(3) ? . 2_765
C(81) C(74) 3.32(4) ? . 2_765
C(82) O(8) 2.72(3) ? . .
C(82) O(11) 2.35(2) ? . 2_665
C(82) C(83) 3.31(4) ? . 2_665
C(83) C(9) 3.59(2) ? . 2_765
C(83) C(69) 3.48(3) ? . .
C(83) C(82) 3.31(4) ? . 2_665
C(84) O(7) 3.39(4) ? . 2_665
C(84) O(8) 3.38(4) ? . .
Cl(1) H(3) 3.115 ? . 2_675
Cl(1) H(19) 2.953 ? . 1_565
Cl(1) H(22) 3.539 ? . 1_565
Cl(1) H(35) 3.550 ? . 2_675
Cl(1) H(40) 3.426 ? . 1_456
Cl(2) H(8) 2.904 ? . 1_456
Cl(2) H(13) 2.951 ? . 1_465
Cl(2) H(15) 3.067 ? . 2_665
Cl(2) H(50) 3.147 ? . 2_566
Cl(2) H(52) 3.231 ? . .
O(1) H(13) 3.413 ? . 2_765
O(2) H(53) 3.375 ? . 1_654
O(3) H(13) 3.355 ? . 2_755
O(3) H(14) 2.622 ? . 2_755
O(4) H(41) 3.376 ? . 1_446
O(5) H(17) 3.494 ? . 2_656
O(5) H(52) 3.599 ? . 2_566
O(6) H(16) 3.429 ? . 2_665
O(6) H(47) 3.077 ? . 1_565
O(7) H(33) 3.165 ? . .
O(8) H(24) 2.939 ? . .
O(9) H(6) 2.945 ? . 2_765
O(9) H(23) 3.578 ? . .
O(9) H(29) 2.695 ? . 2_666
O(9) H(30) 3.257 ? . 2_666
O(10) H(10) 3.469 ? . 2_665
O(10) H(24) 3.249 ? . .
O(10) H(28) 3.464 ? . .
O(11) H(5) 3.499 ? . 2_765
O(11) H(10) 3.003 ? . .
O(11) H(12) 3.534 ? . .
O(12) H(1) 3.154 ? . 2_765
O(12) H(12) 3.582 ? . .
O(12) H(31) 3.528 ? . 2_665
O(12) H(32) 2.988 ? . 2_665
O(12) H(33) 3.267 ? . 2_665
O(13) H(5) 3.568 ? . 2_765
O(13) H(22) 3.542 ? . .
O(13) H(33) 3.461 ? . 2_665
C(1) H(12) 2.844 ? . 2_765
C(2) H(12) 3.190 ? . 2_765
C(6) H(4) 3.395 ? . 2_774
C(7) H(3) 3.486 ? . 2_774
C(7) H(24) 3.179 ? . 2_665
C(7) H(38) 3.168 ? . 2_774
C(8) H(12) 3.252 ? . 2_765
C(8) H(21) 3.225 ? . 2_765
C(9) H(21) 3.528 ? . 2_765
C(13) H(27) 3.490 ? . 2_665
C(13) H(53) 3.143 ? . 1_654
C(14) H(27) 3.302 ? . 2_665
C(14) H(38) 3.432 ? . 2_774
C(16) H(28) 3.334 ? . 2_665
C(17) H(28) 2.905 ? . 2_665
C(17) H(36) 3.156 ? . 2_765
C(18) H(28) 3.065 ? . 2_665
C(18) H(34) 3.132 ? . 2_765
C(18) H(36) 3.026 ? . 2_765
C(18) H(49) 3.160 ? . 1_654
C(19) H(28) 3.234 ? . 2_665
C(19) H(36) 3.163 ? . 2_765
C(20) H(28) 3.473 ? . 2_665
C(20) H(32) 3.212 ? . 2_665
C(20) H(36) 2.986 ? . 2_765
C(20) H(49) 2.869 ? . 1_654
C(21) H(32) 3.207 ? . 2_665
C(21) H(36) 3.105 ? . 2_765
C(22) H(32) 2.909 ? . 2_665
C(22) H(36) 3.030 ? . 2_765
C(23) H(1) 3.401 ? . 2_765
C(23) H(2) 3.538 ? . 2_765
C(23) H(32) 3.184 ? . 2_665
C(24) H(1) 3.285 ? . 2_765
C(24) H(2) 3.541 ? . 2_765
C(25) H(2) 3.193 ? . 2_765
C(25) H(26) 3.104 ? . 2_656
C(25) H(37) 3.365 ? . 2_765
C(26) H(2) 3.073 ? . 2_765
C(27) H(1) 3.414 ? . 2_765
C(27) H(2) 3.308 ? . 2_765
C(30) H(31) 3.368 ? . 2_665
C(31) H(19) 3.585 ? . 2_655
C(31) H(20) 3.509 ? . 2_655
C(31) H(31) 3.135 ? . 2_665
C(31) H(33) 3.439 ? . 2_665
C(31) H(46) 3.146 ? . 2_655
C(32) H(2) 3.527 ? . 2_765
C(32) H(23) 3.463 ? . 2_656
C(32) H(26) 2.629 ? . 2_656
C(32) H(37) 2.832 ? . 2_765
C(32) H(38) 3.501 ? . 2_765
C(33) H(23) 3.398 ? . 2_656
C(33) H(26) 3.288 ? . 2_656
C(33) H(37) 3.400 ? . 2_765
C(34) H(1) 3.313 ? . 2_765
C(35) H(1) 3.508 ? . 2_765
C(37) H(20) 3.426 ? . 2_655
C(38) H(20) 3.293 ? . 2_655
C(38) H(33) 3.039 ? . 2_665
C(38) H(46) 3.225 ? . 2_655
C(39) H(1) 2.979 ? . 2_765
C(39) H(41) 3.235 ? . 1_446
C(40) H(1) 3.064 ? . 2_765
C(40) H(5) 3.437 ? . 2_765
C(40) H(40) 3.361 ? . 1_446
C(40) H(41) 3.140 ? . 1_446
C(41) H(5) 3.083 ? . 2_765
C(41) H(40) 3.596 ? . 1_446
C(41) H(42) 3.539 ? . 1_446
C(42) H(5) 3.077 ? . 2_765
C(42) H(42) 3.507 ? . 1_446
C(43) H(4) 3.456 ? . 2_665
C(43) H(5) 3.572 ? . 2_765
C(44) H(5) 3.565 ? . 2_765
C(44) H(17) 3.443 ? . 2_656
C(44) H(37) 3.082 ? . 1_446
C(44) H(38) 3.327 ? . 1_446
C(44) H(39) 3.518 ? . 1_446
C(45) H(4) 3.037 ? . 2_665
C(45) H(38) 3.361 ? . 1_446
C(46) H(17) 3.451 ? . 2_656
C(46) H(37) 3.379 ? . 1_446
C(46) H(38) 2.979 ? . 1_446
C(47) H(17) 2.870 ? . 2_656
C(47) H(38) 3.189 ? . 1_446
C(48) H(17) 2.922 ? . 2_656
C(49) H(9) 2.828 ? . 1_456
C(49) H(11) 3.255 ? . 1_456
C(49) H(30) 3.567 ? . 2_666
C(49) H(34) 3.102 ? . 2_666
C(49) H(47) 3.576 ? . 2_656
C(50) H(9) 3.226 ? . 1_456
C(50) H(11) 3.118 ? . 1_456
C(50) H(17) 3.197 ? . 2_656
C(54) H(51) 3.509 ? . 2_566
C(55) H(49) 3.301 ? . 2_566
C(55) H(50) 3.343 ? . 2_566
C(55) H(51) 3.408 ? . 2_566
C(56) H(9) 2.901 ? . 1_456
C(56) H(29) 3.319 ? . 2_666
C(56) H(30) 3.192 ? . 2_666
C(56) H(34) 3.164 ? . 2_666
C(57) H(9) 3.365 ? . 1_456
C(57) H(29) 3.053 ? . 2_666
C(60) H(50) 3.392 ? . 2_566
C(61) H(50) 2.939 ? . 2_566
C(62) H(49) 3.219 ? . 2_566
C(62) H(50) 2.938 ? . 2_566
C(63) H(29) 3.494 ? . 2_666
C(63) H(47) 3.065 ? . 1_565
C(64) H(29) 3.402 ? . 2_666
C(64) H(46) 3.356 ? . 1_565
C(64) H(47) 3.041 ? . 1_565
C(65) H(46) 3.464 ? . 1_565
C(65) H(47) 3.509 ? . 1_565
C(66) H(20) 3.036 ? . 2_665
C(67) H(25) 3.217 ? . 2_666
C(67) H(29) 3.538 ? . 2_666
C(68) H(20) 3.371 ? . 2_665
C(68) H(44) 3.337 ? . 1_565
C(69) H(43) 3.350 ? . 1_565
C(69) H(44) 3.335 ? . 1_565
C(70) H(43) 3.547 ? . 1_565
C(70) H(44) 2.895 ? . 1_565
C(70) H(45) 3.593 ? . 1_565
C(71) H(44) 2.960 ? . 1_565
C(72) H(44) 3.466 ? . 1_565
C(73) H(4) 2.991 ? . 2_774
C(73) H(17) 3.162 ? . 2_765
C(75) H(14) 3.247 ? . 2_755
C(76) H(16) 3.347 ? . 2_655
C(76) H(20) 3.561 ? . 2_655
C(76) H(25) 3.315 ? . 2_656
C(77) H(11) 3.365 ? . 1_456
C(77) H(51) 3.579 ? . 2_566
C(77) H(52) 3.156 ? . 2_566
C(78) H(7) 3.013 ? . 1_456
C(78) H(50) 3.288 ? . 2_566
C(79) H(3) 3.384 ? . 2_675
C(79) H(13) 3.420 ? . 1_465
C(79) H(15) 3.216 ? . 2_665
C(79) H(44) 3.020 ? . 2_665
C(80) H(24) 3.484 ? . .
C(81) H(6) 3.198 ? . 2_765
C(81) H(18) 3.021 ? . 2_656
C(81) H(23) 3.052 ? . .
C(81) H(29) 3.438 ? . 2_666
C(81) H(30) 3.083 ? . 2_666
C(81) H(41) 2.795 ? . 2_765
C(82) H(10) 3.502 ? . 2_665
C(82) H(24) 3.560 ? . .
C(82) H(28) 3.592 ? . .
C(83) H(6) 3.366 ? . 2_765
C(83) H(10) 2.940 ? . .
C(83) H(36) 3.529 ? . .
C(84) H(5) 3.152 ? . 2_765
C(84) H(33) 3.372 ? . 2_665
H(1) O(12) 3.154 ? . 2_765
H(1) C(23) 3.401 ? . 2_765
H(1) C(24) 3.285 ? . 2_765
H(1) C(27) 3.414 ? . 2_765
H(1) C(34) 3.313 ? . 2_765
H(1) C(35) 3.508 ? . 2_765
H(1) C(39) 2.979 ? . 2_765
H(1) C(40) 3.064 ? . 2_765
H(1) H(12) 2.918 ? . 2_765
H(2) C(23) 3.538 ? . 2_765
H(2) C(24) 3.541 ? . 2_765
H(2) C(25) 3.193 ? . 2_765
H(2) C(26) 3.073 ? . 2_765
H(2) C(27) 3.308 ? . 2_765
H(2) C(32) 3.527 ? . 2_765
H(2) H(12) 3.424 ? . 2_765
H(2) H(13) 3.567 ? . 2_765
H(2) H(14) 3.389 ? . 2_765
H(3) Cl(1) 3.115 ? . 2_675
H(3) C(7) 3.486 ? . 2_774
H(3) C(79) 3.384 ? . 2_675
H(3) H(4) 3.307 ? . 2_774
H(4) C(6) 3.395 ? . 2_774
H(4) C(43) 3.456 ? . 2_665
H(4) C(45) 3.037 ? . 2_665
H(4) C(73) 2.991 ? . 2_774
H(4) H(3) 3.307 ? . 2_774
H(4) H(22) 3.540 ? . 2_665
H(4) H(24) 2.856 ? . 2_665
H(4) H(38) 2.421 ? . 2_774
H(4) H(39) 2.787 ? . 2_774
H(5) O(11) 3.499 ? . 2_765
H(5) O(13) 3.568 ? . 2_765
H(5) C(40) 3.437 ? . 2_765
H(5) C(41) 3.083 ? . 2_765
H(5) C(42) 3.077 ? . 2_765
H(5) C(43) 3.572 ? . 2_765
H(5) C(44) 3.565 ? . 2_765
H(5) C(84) 3.152 ? . 2_765
H(5) H(12) 3.511 ? . 2_765
H(5) H(21) 3.286 ? . 2_765
H(6) O(9) 2.945 ? . 2_765
H(6) C(81) 3.198 ? . 2_765
H(6) C(83) 3.366 ? . 2_765
H(7) C(78) 3.013 ? . 1_654
H(7) H(27) 3.184 ? . 2_665
H(7) H(52) 3.187 ? . 1_654
H(7) H(53) 2.234 ? . 1_654
H(7) H(54) 3.240 ? . 1_654
H(8) Cl(2) 2.904 ? . 1_654
H(8) H(27) 2.882 ? . 2_665
H(8) H(38) 2.963 ? . 2_774
H(9) C(49) 2.828 ? . 1_654
H(9) C(50) 3.226 ? . 1_654
H(9) C(56) 2.901 ? . 1_654
H(9) C(57) 3.365 ? . 1_654
H(9) H(25) 3.118 ? . 1_654
H(9) H(28) 3.437 ? . 2_665
H(9) H(29) 3.163 ? . 1_654
H(9) H(34) 2.927 ? . 2_765
H(9) H(36) 3.510 ? . 2_765
H(9) H(49) 3.025 ? . 1_654
H(9) H(54) 3.339 ? . 1_654
H(10) O(10) 3.469 ? . 2_665
H(10) O(11) 3.003 ? . .
H(10) C(82) 3.502 ? . 2_665
H(10) C(83) 2.940 ? . .
H(11) C(49) 3.255 ? . 1_654
H(11) C(50) 3.118 ? . 1_654
H(11) C(77) 3.365 ? . 1_654
H(11) H(25) 3.204 ? . 1_654
H(11) H(26) 2.876 ? . 1_654
H(11) H(32) 3.558 ? . 2_665
H(11) H(36) 3.472 ? . 2_765
H(11) H(49) 2.473 ? . 1_654
H(12) O(11) 3.534 ? . .
H(12) O(12) 3.582 ? . .
H(12) C(1) 2.844 ? . 2_765
H(12) C(2) 3.190 ? . 2_765
H(12) C(8) 3.252 ? . 2_765
H(12) H(1) 2.918 ? . 2_765
H(12) H(2) 3.424 ? . 2_765
H(12) H(5) 3.511 ? . 2_765
H(12) H(32) 3.569 ? . 2_665
H(13) Cl(2) 2.951 ? . 1_645
H(13) O(1) 3.413 ? . 2_765
H(13) O(3) 3.355 ? . 2_755
H(13) C(79) 3.420 ? . 1_645
H(13) H(2) 3.567 ? . 2_765
H(13) H(26) 3.209 ? . 2_656
H(13) H(37) 3.524 ? . 2_765
H(14) O(3) 2.622 ? . 2_755
H(14) C(75) 3.247 ? . 2_755
H(14) H(2) 3.389 ? . 2_765
H(14) H(14) 2.773 ? . 2_755
H(14) H(43) 3.137 ? . 2_755
H(14) H(44) 3.335 ? . 2_755
H(15) Cl(2) 3.067 ? . 2_665
H(15) C(79) 3.216 ? . 2_665
H(15) H(31) 3.102 ? . 2_665
H(15) H(32) 3.571 ? . 2_665
H(16) O(6) 3.429 ? . 2_665
H(16) C(76) 3.347 ? . 2_655
H(16) H(19) 3.345 ? . 2_655
H(16) H(31) 2.717 ? . 2_665
H(16) H(33) 3.441 ? . 2_665
H(16) H(46) 2.503 ? . 2_655
H(16) H(47) 3.572 ? . 2_655
H(17) O(5) 3.494 ? . 2_656
H(17) C(44) 3.443 ? . 2_656
H(17) C(46) 3.451 ? . 2_656
H(17) C(47) 2.870 ? . 2_656
H(17) C(48) 2.922 ? . 2_656
H(17) C(50) 3.197 ? . 2_656
H(17) C(73) 3.162 ? . 2_765
H(17) H(23) 2.925 ? . 2_656
H(17) H(26) 2.401 ? . 2_656
H(17) H(37) 2.601 ? . 2_765
H(17) H(38) 2.949 ? . 2_765
H(18) C(81) 3.021 ? . 2_656
H(18) H(23) 2.775 ? . 2_656
H(18) H(26) 3.523 ? . 2_656
H(18) H(37) 3.576 ? . 2_765
H(18) H(41) 2.964 ? . 1_446
H(19) Cl(1) 2.953 ? . 1_545
H(19) C(31) 3.585 ? . 2_655
H(19) H(16) 3.345 ? . 2_655
H(20) C(31) 3.509 ? . 2_655
H(20) C(37) 3.426 ? . 2_655
H(20) C(38) 3.293 ? . 2_655
H(20) C(66) 3.036 ? . 2_665
H(20) C(68) 3.371 ? . 2_665
H(20) C(76) 3.561 ? . 2_655
H(20) H(20) 3.573 ? . 2_655
H(20) H(33) 2.692 ? . 2_665
H(20) H(35) 3.285 ? . 2_665
H(20) H(45) 3.355 ? . 2_655
H(20) H(46) 2.662 ? . 2_655
H(21) C(8) 3.225 ? . 2_765
H(21) C(9) 3.528 ? . 2_765
H(21) H(5) 3.286 ? . 2_765
H(21) H(21) 2.873 ? . 2_656
H(21) H(41) 3.572 ? . 1_446
H(21) H(42) 3.440 ? . 1_446
H(21) H(42) 3.547 ? . 2_765
H(22) Cl(1) 3.539 ? . 1_545
H(22) O(13) 3.542 ? . .
H(22) H(4) 3.540 ? . 2_665
H(22) H(35) 3.213 ? . 2_665
H(23) O(9) 3.578 ? . .
H(23) C(32) 3.463 ? . 2_656
H(23) C(33) 3.398 ? . 2_656
H(23) C(81) 3.052 ? . .
H(23) H(17) 2.925 ? . 2_656
H(23) H(18) 2.775 ? . 2_656
H(23) H(37) 3.039 ? . 1_446
H(23) H(38) 3.579 ? . 1_446
H(23) H(41) 3.278 ? . 2_765
H(24) O(8) 2.939 ? . .
H(24) O(10) 3.249 ? . .
H(24) C(7) 3.179 ? . 2_665
H(24) C(80) 3.484 ? . .
H(24) C(82) 3.560 ? . .
H(24) H(4) 2.856 ? . 2_665
H(25) C(67) 3.217 ? . 2_666
H(25) C(76) 3.315 ? . 2_656
H(25) H(9) 3.118 ? . 1_456
H(25) H(11) 3.204 ? . 1_456
H(25) H(30) 3.552 ? . 2_666
H(25) H(34) 2.612 ? . 2_666
H(25) H(47) 2.830 ? . 2_656
H(25) H(48) 2.923 ? . 2_656
H(26) C(25) 3.104 ? . 2_656
H(26) C(32) 2.629 ? . 2_656
H(26) C(33) 3.288 ? . 2_656
H(26) H(11) 2.876 ? . 1_456
H(26) H(13) 3.209 ? . 2_656
H(26) H(17) 2.401 ? . 2_656
H(26) H(18) 3.523 ? . 2_656
H(27) C(13) 3.490 ? . 2_665
H(27) C(14) 3.302 ? . 2_665
H(27) H(7) 3.184 ? . 2_665
H(27) H(8) 2.882 ? . 2_665
H(27) H(52) 3.369 ? . 2_566
H(28) O(10) 3.464 ? . .
H(28) C(16) 3.334 ? . 2_665
H(28) C(17) 2.905 ? . 2_665
H(28) C(18) 3.065 ? . 2_665
H(28) C(19) 3.234 ? . 2_665
H(28) C(20) 3.473 ? . 2_665
H(28) C(82) 3.592 ? . .
H(28) H(9) 3.437 ? . 2_665
H(28) H(49) 3.355 ? . 2_566
H(29) O(9) 2.695 ? . 2_666
H(29) C(56) 3.319 ? . 2_666
H(29) C(57) 3.053 ? . 2_666
H(29) C(63) 3.494 ? . 2_666
H(29) C(64) 3.402 ? . 2_666
H(29) C(67) 3.538 ? . 2_666
H(29) C(81) 3.438 ? . 2_666
H(29) H(9) 3.163 ? . 1_456
H(29) H(29) 3.442 ? . 2_666
H(29) H(30) 2.960 ? . 2_666
H(29) H(34) 2.695 ? . 2_666
H(30) O(9) 3.257 ? . 2_666
H(30) C(49) 3.567 ? . 2_666
H(30) C(56) 3.192 ? . 2_666
H(30) C(81) 3.083 ? . 2_666
H(30) H(25) 3.552 ? . 2_666
H(30) H(29) 2.960 ? . 2_666
H(30) H(47) 3.085 ? . 1_565
H(31) O(12) 3.528 ? . 2_665
H(31) C(30) 3.368 ? . 2_665
H(31) C(31) 3.135 ? . 2_665
H(31) H(15) 3.102 ? . 2_665
H(31) H(16) 2.717 ? . 2_665
H(31) H(50) 3.197 ? . 2_566
H(32) O(12) 2.988 ? . 2_665
H(32) C(20) 3.212 ? . 2_665
H(32) C(21) 3.207 ? . 2_665
H(32) C(22) 2.909 ? . 2_665
H(32) C(23) 3.184 ? . 2_665
H(32) H(11) 3.558 ? . 2_665
H(32) H(12) 3.569 ? . 2_665
H(32) H(15) 3.571 ? . 2_665
H(32) H(49) 3.268 ? . 2_566
H(32) H(50) 3.223 ? . 2_566
H(33) O(7) 3.165 ? . .
H(33) O(12) 3.267 ? . 2_665
H(33) O(13) 3.461 ? . 2_665
H(33) C(31) 3.439 ? . 2_665
H(33) C(38) 3.039 ? . 2_665
H(33) C(84) 3.372 ? . 2_665
H(33) H(16) 3.441 ? . 2_665
H(33) H(20) 2.692 ? . 2_665
H(34) C(18) 3.132 ? . 2_765
H(34) C(49) 3.102 ? . 2_666
H(34) C(56) 3.164 ? . 2_666
H(34) H(9) 2.927 ? . 2_765
H(34) H(25) 2.612 ? . 2_666
H(34) H(29) 2.695 ? . 2_666
H(35) Cl(1) 3.550 ? . 2_675
H(35) H(20) 3.285 ? . 2_665
H(35) H(22) 3.213 ? . 2_665
H(35) H(44) 3.571 ? . 1_565
H(36) C(17) 3.156 ? . 2_765
H(36) C(18) 3.026 ? . 2_765
H(36) C(19) 3.163 ? . 2_765
H(36) C(20) 2.986 ? . 2_765
H(36) C(21) 3.105 ? . 2_765
H(36) C(22) 3.030 ? . 2_765
H(36) C(83) 3.529 ? . .
H(36) H(9) 3.510 ? . 2_765
H(36) H(11) 3.472 ? . 2_765
H(36) H(43) 3.374 ? . 1_565
H(36) H(44) 3.565 ? . 1_565
H(37) C(25) 3.365 ? . 2_765
H(37) C(32) 2.832 ? . 2_765
H(37) C(33) 3.400 ? . 2_765
H(37) C(44) 3.082 ? . 1_664
H(37) C(46) 3.379 ? . 1_664
H(37) H(13) 3.524 ? . 2_765
H(37) H(17) 2.601 ? . 2_765
H(37) H(18) 3.576 ? . 2_765
H(37) H(23) 3.039 ? . 1_664
H(38) C(7) 3.168 ? . 2_774
H(38) C(14) 3.432 ? . 2_774
H(38) C(32) 3.501 ? . 2_765
H(38) C(44) 3.327 ? . 1_664
H(38) C(45) 3.361 ? . 1_664
H(38) C(46) 2.979 ? . 1_664
H(38) C(47) 3.189 ? . 1_664
H(38) H(4) 2.421 ? . 2_774
H(38) H(8) 2.963 ? . 2_774
H(38) H(17) 2.949 ? . 2_765
H(38) H(23) 3.579 ? . 1_664
H(39) C(44) 3.518 ? . 1_664
H(39) H(4) 2.787 ? . 2_774
H(40) Cl(1) 3.426 ? . 1_654
H(40) C(40) 3.361 ? . 1_664
H(40) C(41) 3.596 ? . 1_664
H(41) O(4) 3.376 ? . 1_664
H(41) C(39) 3.235 ? . 1_664
H(41) C(40) 3.140 ? . 1_664
H(41) C(81) 2.795 ? . 2_765
H(41) H(18) 2.964 ? . 1_664
H(41) H(21) 3.572 ? . 1_664
H(41) H(23) 3.278 ? . 2_765
H(42) C(41) 3.539 ? . 1_664
H(42) C(42) 3.507 ? . 1_664
H(42) H(21) 3.440 ? . 1_664
H(42) H(21) 3.547 ? . 2_765
H(43) C(69) 3.350 ? . 1_545
H(43) C(70) 3.547 ? . 1_545
H(43) H(14) 3.137 ? . 2_755
H(43) H(36) 3.374 ? . 1_545
H(44) C(68) 3.337 ? . 1_545
H(44) C(69) 3.335 ? . 1_545
H(44) C(70) 2.895 ? . 1_545
H(44) C(71) 2.960 ? . 1_545
H(44) C(72) 3.466 ? . 1_545
H(44) C(79) 3.020 ? . 2_665
H(44) H(14) 3.335 ? . 2_755
H(44) H(35) 3.571 ? . 1_545
H(44) H(36) 3.565 ? . 1_545
H(45) C(70) 3.593 ? . 1_545
H(45) H(20) 3.355 ? . 2_655
H(46) C(31) 3.146 ? . 2_655
H(46) C(38) 3.225 ? . 2_655
H(46) C(64) 3.356 ? . 1_545
H(46) C(65) 3.464 ? . 1_545
H(46) H(16) 2.503 ? . 2_655
H(46) H(20) 2.662 ? . 2_655
H(47) O(6) 3.077 ? . 1_545
H(47) C(49) 3.576 ? . 2_656
H(47) C(63) 3.065 ? . 1_545
H(47) C(64) 3.041 ? . 1_545
H(47) C(65) 3.509 ? . 1_545
H(47) H(16) 3.572 ? . 2_655
H(47) H(25) 2.830 ? . 2_656
H(47) H(30) 3.085 ? . 1_545
H(48) H(25) 2.923 ? . 2_656
H(49) C(18) 3.160 ? . 1_456
H(49) C(20) 2.869 ? . 1_456
H(49) C(55) 3.301 ? . 2_566
H(49) C(62) 3.219 ? . 2_566
H(49) H(9) 3.025 ? . 1_456
H(49) H(11) 2.473 ? . 1_456
H(49) H(28) 3.355 ? . 2_566
H(49) H(32) 3.268 ? . 2_566
H(50) Cl(2) 3.147 ? . 2_566
H(50) C(55) 3.343 ? . 2_566
H(50) C(60) 3.392 ? . 2_566
H(50) C(61) 2.939 ? . 2_566
H(50) C(62) 2.938 ? . 2_566
H(50) C(78) 3.288 ? . 2_566
H(50) H(31) 3.197 ? . 2_566
H(50) H(32) 3.223 ? . 2_566
H(50) H(51) 3.457 ? . 2_566
H(50) H(52) 2.372 ? . 2_566
H(50) H(54) 3.582 ? . 2_566
H(51) C(54) 3.509 ? . 2_566
H(51) C(55) 3.408 ? . 2_566
H(51) C(77) 3.579 ? . 2_566
H(51) H(50) 3.457 ? . 2_566
H(51) H(51) 2.856 ? . 2_566
H(51) H(52) 3.331 ? . 2_566
H(52) Cl(2) 3.231 ? . .
H(52) O(5) 3.599 ? . 2_566
H(52) C(77) 3.156 ? . 2_566
H(52) H(7) 3.187 ? . 1_456
H(52) H(27) 3.369 ? . 2_566
H(52) H(50) 2.372 ? . 2_566
H(52) H(51) 3.331 ? . 2_566
H(53) O(2) 3.375 ? . 1_456
H(53) C(13) 3.143 ? . 1_456
H(53) H(7) 2.234 ? . 1_456
H(54) H(7) 3.240 ? . 1_456
H(54) H(9) 3.339 ? . 1_456
H(54) H(50) 3.582 ? . 2_566
_database_code_depnum_ccdc_archive 'CCDC 932803'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_General2
#TrackingRef '3b.cif'

_audit_creation_date             2013-04-03
_audit_creation_method           'by CrystalStructure 3.8'
_audit_update_record             ?

#==============================================================================

data__3b
#TrackingRef '3b.cif'


#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C150 H102 O12 '
_chemical_formula_moiety         'C150 H102 O12 '
_chemical_formula_weight         2096.45
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   15.079(5)
_cell_length_b                   16.661(6)
_cell_length_c                   17.175(5)
_cell_angle_alpha                69.627(12)
_cell_angle_beta                 68.110(14)
_cell_angle_gamma                86.749(16)
_cell_volume                     3740(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9704
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4
_cell_measurement_temperature    143.3

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098.00
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.988

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            36377
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_theta_max         27.41
_diffrn_measured_fraction_theta_max 0.930
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).



After geometric placement of hydrogen atoms, a small solvent void remained,
in which no satisfactory solvent model could be constructed. PLATON
SQUEEZE was used in include this volume in the refinement.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.229 0.279 0.500 1293 291 ' '
_platon_squeeze_details          
;
The data were corrected for disordered electron density
through use of the SQUEEZE procedure (Sluis, P. van der; Spek, A. L.
Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON (Spek,
A. L. Acta Crystallogr. 1990, A46, C34; Spek, A. L. J. Appl. Cryst.
2003, 36, 7-13. PLATON - a multipurpose crystallographic tool.
Utrecht University, Utrecht, The Netherlands). A total
solvent-accessible void volume of 1297.4 cubic Angstroms with a total
electron count of 291 (consistent with 4 molecules of solvent dichloromethane,
or several molecules of solvent methanol)
was found in the unit cell.
;

_reflns_number_total             15848
_reflns_number_gt                8708
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2554
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         15848
_refine_ls_number_parameters     749
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.11981(13) 1.05530(11) 0.10478(12) 0.0538(4) Uani 1.00 1 d . . .
O2 O 0.25155(12) 0.77326(11) 0.15474(12) 0.0502(4) Uani 1.00 1 d . . .
O3 O 0.06820(16) 0.56333(13) 0.10827(16) 0.0666(5) Uani 1.00 1 d . . .
O4 O 0.23805(16) 0.42787(14) -0.05551(14) 0.0665(5) Uani 1.00 1 d . . .
O5 O 0.66123(13) -0.20779(11) 0.14860(11) 0.0529(4) Uani 1.00 1 d . . .
O6 O 0.50138(13) -0.35417(12) 0.49406(12) 0.0545(4) Uani 1.00 1 d . . .
C1 C -0.1316(2) 1.0833(2) 0.4171(2) 0.0702(8) Uani 1.00 1 d . . .
C2 C -0.2195(2) 1.0884(2) 0.3253(2) 0.0628(7) Uani 1.00 1 d . . .
C3 C -0.14001(19) 1.06471(18) 0.34740(19) 0.0535(6) Uani 1.00 1 d . . .
C4 C -0.06437(19) 1.02590(18) 0.29442(19) 0.0538(6) Uani 1.00 1 d . . .
C5 C 0.00058(18) 1.00072(16) 0.24570(18) 0.0501(6) Uani 1.00 1 d . . .
C6 C 0.08588(18) 0.97542(15) 0.18182(16) 0.0464(5) Uani 1.00 1 d . . .
C7 C 0.2613(2) 0.9923(2) 0.28831(19) 0.0580(6) Uani 1.00 1 d . . .
C8 C 0.19460(19) 1.01115(17) 0.24848(19) 0.0521(6) Uani 1.00 1 d . . .
C9 C 0.16049(17) 0.95020(16) 0.22533(17) 0.0454(5) Uani 1.00 1 d . . .
C10 C 0.05603(17) 0.90642(16) 0.15583(16) 0.0452(5) Uani 1.00 1 d . . .
C11 C -0.00900(18) 0.92577(18) 0.11322(19) 0.0519(6) Uani 1.00 1 d . . .
C12 C -0.0370(2) 0.86707(19) 0.0843(2) 0.0597(7) Uani 1.00 1 d . . .
C13 C 0.29719(19) 0.9122(2) 0.30434(19) 0.0557(6) Uani 1.00 1 d . . .
C14 C 0.26438(19) 0.84955(17) 0.28252(18) 0.0520(6) Uani 1.00 1 d . . .
C15 C 0.19607(17) 0.86869(16) 0.24210(16) 0.0450(5) Uani 1.00 1 d . . .
C16 C 0.09440(17) 0.82610(15) 0.16981(16) 0.0445(5) Uani 1.00 1 d . . .
C17 C 0.0621(2) 0.76628(18) 0.1426(2) 0.0580(6) Uani 1.00 1 d . . .
C18 C -0.0025(2) 0.7873(2) 0.0997(2) 0.0626(7) Uani 1.00 1 d . . .
C19 C 0.16700(16) 0.80029(15) 0.21420(16) 0.0432(5) Uani 1.00 1 d . . .
C20 C 0.2024(2) 1.04710(19) 0.03212(18) 0.0575(6) Uani 1.00 1 d . . .
C21 C 0.31181(19) 0.84202(17) 0.07904(18) 0.0556(6) Uani 1.00 1 d . . .
C22 C 0.12702(18) 0.71888(16) 0.29350(17) 0.0484(5) Uani 1.00 1 d . . .
C23 C 0.09333(19) 0.65394(16) 0.35353(17) 0.0494(5) Uani 1.00 1 d . . .
C24 C 0.04719(18) 0.57527(16) 0.42751(17) 0.0478(5) Uani 1.00 1 d . . .
C25 C 0.03305(19) 0.50062(17) 0.41113(17) 0.0525(6) Uani 1.00 1 d . . .
C26 C -0.0153(2) 0.42635(16) 0.48462(17) 0.0529(6) Uani 1.00 1 d . . .
C27 C 0.0644(2) 0.49998(18) 0.32107(18) 0.0567(6) Uani 1.00 1 d . . .
C28 C 0.0881(2) 0.49807(17) 0.24617(18) 0.0546(6) Uani 1.00 1 d . . .
C29 C 0.11790(19) 0.49584(17) 0.15402(17) 0.0500(6) Uani 1.00 1 d . . .
C30 C -0.0399(2) 0.2921(2) 0.2224(3) 0.0923(12) Uani 1.00 1 d . . .
C31 C -0.0045(2) 0.3694(2) 0.2194(2) 0.0777(9) Uani 1.00 1 d . . .
C32 C 0.0863(2) 0.40801(17) 0.15893(19) 0.0563(6) Uani 1.00 1 d . . .
C33 C 0.22490(19) 0.52250(16) 0.10099(17) 0.0490(5) Uani 1.00 1 d . . .
C34 C 0.2653(2) 0.59275(17) 0.10701(18) 0.0528(6) Uani 1.00 1 d . . .
C35 C 0.3599(2) 0.62389(18) 0.0538(2) 0.0613(7) Uani 1.00 1 d . . .
C36 C 0.0182(2) 0.2537(2) 0.1631(2) 0.0773(9) Uani 1.00 1 d . . .
C37 C 0.1076(2) 0.28995(19) 0.1050(2) 0.0680(8) Uani 1.00 1 d . . .
C38 C 0.1439(2) 0.36784(17) 0.10155(19) 0.0528(6) Uani 1.00 1 d . . .
C39 C 0.28078(19) 0.48283(16) 0.04227(17) 0.0491(5) Uani 1.00 1 d . . .
C40 C 0.3764(2) 0.5150(2) -0.0099(2) 0.0784(10) Uani 1.00 1 d . . .
C41 C 0.4153(2) 0.5858(2) -0.0057(2) 0.0787(10) Uani 1.00 1 d . . .
C42 C 0.24337(19) 0.40517(16) 0.03279(17) 0.0507(6) Uani 1.00 1 d . . .
C43 C -0.0258(4) 0.5530(4) 0.1277(5) 0.0744(17) Uani 0.50 1 d P . .
C44 C 0.0785(4) 0.5780(4) 0.0243(3) 0.0601(13) Uani 0.50 1 d P . .
C45 C 0.1833(4) 0.4903(4) -0.0830(3) 0.0604(14) Uani 0.50 1 d P . .
C46 C 0.3179(6) 0.4692(4) -0.1289(4) 0.089(2) Uani 0.50 1 d P . .
C47 C 0.3097(2) 0.33742(17) 0.0414(2) 0.0570(6) Uani 1.00 1 d . . .
C48 C 0.3608(2) 0.27890(17) 0.05515(19) 0.0553(6) Uani 1.00 1 d . . .
C49 C 0.41013(19) 0.20359(16) 0.07462(18) 0.0505(6) Uani 1.00 1 d . . .
C50 C 0.4616(2) 0.18815(18) 0.1313(2) 0.0607(7) Uani 1.00 1 d . . .
C51 C 0.40181(19) 0.13891(16) 0.04261(19) 0.0510(6) Uani 1.00 1 d . . .
C52 C 0.5038(2) 0.11121(18) 0.15416(19) 0.0554(6) Uani 1.00 1 d . . .
C53 C 0.44093(19) 0.06148(17) 0.0672(2) 0.0539(6) Uani 1.00 1 d . . .
C54 C 0.49134(19) 0.04553(17) 0.12443(18) 0.0526(6) Uani 1.00 1 d . . .
C55 C 0.52844(19) -0.03621(17) 0.15351(18) 0.0525(6) Uani 1.00 1 d . . .
C56 C 0.55496(19) -0.10552(17) 0.18086(18) 0.0512(6) Uani 1.00 1 d . . .
C57 C 0.58839(17) -0.19076(15) 0.22244(17) 0.0456(5) Uani 1.00 1 d . . .
C58 C 0.7608(2) -0.1176(2) 0.3027(2) 0.0660(7) Uani 1.00 1 d . . .
C59 C 0.71752(19) -0.12833(18) 0.24803(19) 0.0554(6) Uani 1.00 1 d . . .
C60 C 0.63083(17) -0.18069(16) 0.28675(17) 0.0465(5) Uani 1.00 1 d . . .
C61 C 0.50445(17) -0.26036(16) 0.26826(17) 0.0463(5) Uani 1.00 1 d . . .
C62 C 0.4705(2) -0.28614(19) 0.21372(19) 0.0590(6) Uani 1.00 1 d . . .
C63 C 0.3928(2) -0.34836(19) 0.2523(2) 0.0636(7) Uani 1.00 1 d . . .
C64 C 0.7172(2) -0.1563(2) 0.3963(2) 0.0691(8) Uani 1.00 1 d . . .
C65 C 0.6310(2) -0.20490(19) 0.43315(19) 0.0592(6) Uani 1.00 1 d . . .
C66 C 0.58697(17) -0.21837(16) 0.37882(16) 0.0457(5) Uani 1.00 1 d . . .
C67 C 0.46088(17) -0.29905(15) 0.36109(17) 0.0453(5) Uani 1.00 1 d . . .
C68 C 0.38329(19) -0.36117(17) 0.39751(19) 0.0532(6) Uani 1.00 1 d . . .
C69 C 0.3500(2) -0.38580(19) 0.3443(2) 0.0618(7) Uani 1.00 1 d . . .
C70 C 0.49359(18) -0.27495(16) 0.42425(17) 0.0493(6) Uani 1.00 1 d . . .
C71 C 0.7064(2) -0.28501(19) 0.1744(2) 0.0609(7) Uani 1.00 1 d . . .
C72 C 0.5765(2) -0.40510(19) 0.4595(2) 0.0609(7) Uani 1.00 1 d . . .
C73 C 0.41662(19) -0.23216(18) 0.47510(18) 0.0547(6) Uani 1.00 1 d . . .
C74 C 0.3541(2) -0.1957(2) 0.5121(2) 0.0592(7) Uani 1.00 1 d . . .
C75 C 0.28183(19) -0.15160(19) 0.55983(19) 0.0568(6) Uani 1.00 1 d . . .
C76 C 0.2000(2) -0.1267(2) 0.5358(2) 0.0738(9) Uani 1.00 1 d . . .
C77 C 0.2894(2) -0.1313(2) 0.6287(2) 0.0610(7) Uani 1.00 1 d . . .
H1 H -0.0794 1.0658 0.4353 0.077 Uiso 1.00 1 c R . .
H2 H -0.2261 1.0761 0.2778 0.069 Uiso 1.00 1 c R . .
H7 H 0.2836 1.0345 0.3041 0.065 Uiso 1.00 1 c R . .
H8 H 0.1720 1.0671 0.2365 0.061 Uiso 1.00 1 c R . .
H11 H -0.0356 0.9805 0.1032 0.059 Uiso 1.00 1 c R . .
H12 H -0.0792 0.8825 0.0526 0.068 Uiso 1.00 1 c R . .
H13 H 0.3459 0.8999 0.3288 0.063 Uiso 1.00 1 c R . .
H14 H 0.2866 0.7935 0.2960 0.058 Uiso 1.00 1 c R . .
H17 H 0.0858 0.7112 0.1533 0.063 Uiso 1.00 1 c R . .
H18 H -0.0225 0.7461 0.0821 0.073 Uiso 1.00 1 c R . .
H20A H 0.1867 1.0029 0.0129 0.064 Uiso 1.00 1 c R . .
H20B H 0.2552 1.0289 0.0540 0.064 Uiso 1.00 1 c R . .
H20C H 0.2218 1.1016 -0.0167 0.064 Uiso 1.00 1 c R . .
H21A H 0.2775 0.8688 0.0398 0.065 Uiso 1.00 1 c R . .
H21B H 0.3699 0.8192 0.0466 0.065 Uiso 1.00 1 c R . .
H21C H 0.3303 0.8843 0.0994 0.065 Uiso 1.00 1 c R . .
H26 H -0.0244 0.3756 0.4737 0.060 Uiso 1.00 1 c R . .
H30 H -0.1010 0.2660 0.2642 0.104 Uiso 1.00 1 c R . .
H31 H -0.0445 0.3976 0.2577 0.091 Uiso 1.00 1 c R . .
H34 H 0.2268 0.6192 0.1482 0.061 Uiso 1.00 1 c R . .
H35 H 0.3862 0.6714 0.0593 0.069 Uiso 1.00 1 c R . .
H36 H -0.0066 0.2014 0.1640 0.089 Uiso 1.00 1 c R . .
H37 H 0.1469 0.2635 0.0645 0.077 Uiso 1.00 1 c R . .
H40 H 0.4144 0.4885 -0.0510 0.087 Uiso 1.00 1 c R . .
H41 H 0.4801 0.6089 -0.0441 0.088 Uiso 1.00 1 c R . .
H43A H -0.0398 0.5059 0.1108 0.081 Uiso 0.50 1 c R . .
H43B H -0.0474 0.6062 0.0946 0.081 Uiso 0.50 1 c R . .
H43C H -0.0621 0.5394 0.1925 0.081 Uiso 0.50 1 c R . .
H44A H 0.0442 0.6300 0.0050 0.068 Uiso 0.50 1 c R . .
H44B H 0.0517 0.5301 0.0195 0.068 Uiso 0.50 1 c R . .
H44C H 0.1466 0.5914 -0.0141 0.068 Uiso 0.50 1 c R . .
H45A H 0.1873 0.4950 -0.1432 0.072 Uiso 0.50 1 c R . .
H45B H 0.2097 0.5455 -0.0877 0.072 Uiso 0.50 1 c R . .
H45C H 0.1178 0.4776 -0.0412 0.072 Uiso 0.50 1 c R . .
H46A H 0.3278 0.5269 -0.1304 0.105 Uiso 0.50 1 c R . .
H46B H 0.3033 0.4753 -0.1840 0.105 Uiso 0.50 1 c R . .
H46C H 0.3717 0.4371 -0.1298 0.105 Uiso 0.50 1 c R . .
H50 H 0.4693 0.2318 0.1527 0.068 Uiso 1.00 1 c R . .
H51 H 0.3708 0.1492 0.0012 0.060 Uiso 1.00 1 c R . .
H52 H 0.5397 0.1029 0.1910 0.064 Uiso 1.00 1 c R . .
H53 H 0.4333 0.0183 0.0457 0.059 Uiso 1.00 1 c R . .
H58 H 0.8204 -0.0838 0.2762 0.075 Uiso 1.00 1 c R . .
H59 H 0.7479 -0.1014 0.1853 0.062 Uiso 1.00 1 c R . .
H62 H 0.4993 -0.2601 0.1494 0.065 Uiso 1.00 1 c R . .
H63 H 0.3718 -0.3659 0.2149 0.073 Uiso 1.00 1 c R . .
H64 H 0.7456 -0.1464 0.4330 0.080 Uiso 1.00 1 c R . .
H65 H 0.6001 -0.2308 0.4964 0.066 Uiso 1.00 1 c R . .
H68 H 0.3529 -0.3869 0.4613 0.060 Uiso 1.00 1 c R . .
H69 H 0.2972 -0.4275 0.3711 0.072 Uiso 1.00 1 c R . .
H71A H 0.6584 -0.3342 0.2054 0.069 Uiso 1.00 1 c R . .
H71B H 0.7375 -0.2812 0.2138 0.069 Uiso 1.00 1 c R . .
H71C H 0.7549 -0.2921 0.1203 0.069 Uiso 1.00 1 c R . .
H72A H 0.5661 -0.4192 0.4126 0.070 Uiso 1.00 1 c R . .
H72B H 0.5761 -0.4578 0.5081 0.070 Uiso 1.00 1 c R . .
H72C H 0.6389 -0.3717 0.4338 0.070 Uiso 1.00 1 c R . .
H76 H 0.1936 -0.1373 0.4882 0.080 Uiso 1.00 1 c R . .
H77 H 0.3443 -0.1460 0.6440 0.072 Uiso 1.00 1 c 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0533(9) 0.0421(9) 0.0498(9) 0.0026(7) -0.0068(8) -0.0106(7)
O2 0.0482(9) 0.0381(9) 0.0450(9) 0.0033(7) 0.0020(7) -0.0135(7)
O3 0.0710(13) 0.0456(10) 0.0791(14) 0.0112(9) -0.0341(11) -0.0120(9)
O4 0.0711(13) 0.0654(13) 0.0550(11) -0.0006(10) -0.0144(10) -0.0210(9)
O5 0.0583(10) 0.0469(9) 0.0409(9) 0.0091(8) -0.0035(8) -0.0179(7)
O6 0.0538(10) 0.0486(10) 0.0474(9) 0.0080(8) -0.0104(8) -0.0110(8)
C1 0.0569(16) 0.095(2) 0.0662(18) 0.0309(16) -0.0224(15) -0.0427(17)
C2 0.0574(15) 0.0682(18) 0.0669(17) 0.0166(13) -0.0146(14) -0.0399(15)
C3 0.0470(13) 0.0539(15) 0.0535(14) 0.0093(11) -0.0061(11) -0.0266(12)
C4 0.0517(14) 0.0494(14) 0.0539(14) 0.0066(11) -0.0097(12) -0.0223(12)
C5 0.0462(12) 0.0421(13) 0.0533(14) 0.0081(10) -0.0071(11) -0.0200(11)
C6 0.0487(12) 0.0367(12) 0.0381(11) 0.0003(9) 0.0014(10) -0.0137(9)
C7 0.0581(15) 0.0632(17) 0.0519(15) -0.0039(13) -0.0137(13) -0.0258(13)
C8 0.0532(14) 0.0451(14) 0.0543(14) 0.0078(11) -0.0130(12) -0.0218(11)
C9 0.0392(11) 0.0421(13) 0.0480(13) 0.0054(9) -0.0075(10) -0.0180(10)
C10 0.0404(11) 0.0412(12) 0.0413(12) 0.0044(9) -0.0015(9) -0.0152(10)
C11 0.0448(13) 0.0492(14) 0.0555(14) 0.0120(10) -0.0150(11) -0.0167(11)
C12 0.0603(16) 0.0549(16) 0.0656(17) 0.0002(13) -0.0275(14) -0.0187(13)
C13 0.0490(14) 0.0666(18) 0.0509(14) 0.0050(12) -0.0164(12) -0.0227(13)
C14 0.0511(13) 0.0488(14) 0.0496(14) 0.0054(11) -0.0144(11) -0.0148(11)
C15 0.0445(12) 0.0423(13) 0.0399(11) 0.0030(10) -0.0063(10) -0.0152(10)
C16 0.0406(11) 0.0381(12) 0.0430(12) 0.0002(9) -0.0057(10) -0.0109(10)
C17 0.0600(15) 0.0437(14) 0.0663(17) 0.0068(12) -0.0164(14) -0.0230(12)
C18 0.0652(17) 0.0568(17) 0.0708(18) 0.0060(13) -0.0252(15) -0.0290(14)
C19 0.0396(11) 0.0359(11) 0.0389(11) 0.0020(9) -0.0010(9) -0.0102(9)
C20 0.0529(14) 0.0545(16) 0.0452(13) -0.0046(12) -0.0044(11) -0.0083(11)
C21 0.0499(13) 0.0456(14) 0.0452(13) 0.0035(11) 0.0064(11) -0.0120(11)
C22 0.0442(12) 0.0407(13) 0.0477(13) 0.0047(10) -0.0046(10) -0.0149(11)
C23 0.0524(13) 0.0379(12) 0.0414(12) 0.0020(10) -0.0034(11) -0.0099(10)
C24 0.0472(12) 0.0387(12) 0.0437(12) 0.0056(10) -0.0038(10) -0.0130(10)
C25 0.0542(14) 0.0458(14) 0.0392(12) 0.0055(11) -0.0021(11) -0.0108(10)
C26 0.0595(15) 0.0382(12) 0.0444(13) -0.0008(11) -0.0053(11) -0.0101(10)
C27 0.0601(15) 0.0460(14) 0.0455(14) -0.0032(12) -0.0024(12) -0.0124(11)
C28 0.0572(14) 0.0475(14) 0.0476(14) 0.0018(11) -0.0043(12) -0.0196(11)
C29 0.0541(14) 0.0469(14) 0.0419(12) 0.0110(11) -0.0097(11) -0.0177(10)
C30 0.069(2) 0.079(2) 0.105(2) -0.0190(18) 0.007(2) -0.045(2)
C31 0.0678(19) 0.0611(19) 0.083(2) -0.0097(15) 0.0026(17) -0.0312(17)
C32 0.0607(15) 0.0446(14) 0.0530(14) 0.0013(11) -0.0063(12) -0.0210(11)
C33 0.0543(13) 0.0397(12) 0.0448(12) 0.0046(10) -0.0092(11) -0.0159(10)
C34 0.0629(15) 0.0445(14) 0.0464(13) 0.0080(11) -0.0155(12) -0.0167(11)
C35 0.0584(15) 0.0422(14) 0.0718(18) -0.0013(12) -0.0170(14) -0.0142(13)
C36 0.075(2) 0.0624(19) 0.083(2) -0.0091(16) -0.0120(18) -0.0290(17)
C37 0.0751(19) 0.0474(15) 0.0718(19) 0.0023(13) -0.0095(16) -0.0289(14)
C38 0.0562(14) 0.0389(13) 0.0515(14) 0.0020(11) -0.0092(12) -0.0141(11)
C39 0.0549(14) 0.0360(12) 0.0474(13) 0.0079(10) -0.0081(11) -0.0169(10)
C40 0.0590(17) 0.0520(17) 0.093(2) 0.0045(13) 0.0101(16) -0.0307(16)
C41 0.0542(16) 0.0477(16) 0.109(2) -0.0041(13) -0.0016(17) -0.0284(17)
C42 0.0552(14) 0.0423(13) 0.0451(13) 0.0095(11) -0.0094(11) -0.0154(10)
C43 0.052(3) 0.084(4) 0.085(4) 0.008(3) -0.019(3) -0.035(3)
C44 0.068(3) 0.065(3) 0.047(2) 0.008(2) -0.025(2) -0.015(2)
C45 0.066(3) 0.070(3) 0.043(2) 0.014(2) -0.029(2) -0.010(2)
C46 0.129(6) 0.072(4) 0.043(3) -0.018(4) -0.014(3) -0.009(2)
C47 0.0617(15) 0.0406(13) 0.0612(16) 0.0041(12) -0.0090(13) -0.0245(12)
C48 0.0613(15) 0.0428(14) 0.0536(14) 0.0027(12) -0.0089(12) -0.0210(11)
C49 0.0526(13) 0.0379(12) 0.0496(13) 0.0057(10) -0.0060(11) -0.0167(10)
C50 0.0711(17) 0.0446(14) 0.0604(16) 0.0008(13) -0.0146(14) -0.0221(12)
C51 0.0518(13) 0.0392(13) 0.0559(14) 0.0078(10) -0.0127(12) -0.0186(11)
C52 0.0593(15) 0.0502(15) 0.0547(15) 0.0097(12) -0.0195(13) -0.0191(12)
C53 0.0503(13) 0.0397(13) 0.0611(15) 0.0056(10) -0.0092(12) -0.0186(11)
C54 0.0509(13) 0.0400(13) 0.0525(14) 0.0057(10) -0.0065(12) -0.0137(11)
C55 0.0517(13) 0.0439(14) 0.0504(14) 0.0074(11) -0.0081(12) -0.0158(11)
C56 0.0506(13) 0.0427(14) 0.0483(13) 0.0021(11) -0.0081(11) -0.0134(11)
C57 0.0462(12) 0.0365(12) 0.0460(12) 0.0047(9) -0.0087(10) -0.0144(10)
C58 0.0563(16) 0.0617(18) 0.075(2) -0.0066(13) -0.0125(15) -0.0302(15)
C59 0.0498(13) 0.0485(14) 0.0561(15) -0.0058(11) -0.0029(12) -0.0218(12)
C60 0.0411(11) 0.0440(13) 0.0462(12) 0.0056(9) -0.0070(10) -0.0170(10)
C61 0.0456(12) 0.0390(12) 0.0480(13) 0.0050(10) -0.0119(10) -0.0144(10)
C62 0.0700(17) 0.0503(15) 0.0514(15) 0.0004(13) -0.0192(13) -0.0152(12)
C63 0.0767(19) 0.0469(15) 0.0744(19) 0.0048(13) -0.0364(16) -0.0210(14)
C64 0.0737(19) 0.075(2) 0.0624(18) -0.0141(16) -0.0250(16) -0.0265(15)
C65 0.0678(17) 0.0512(15) 0.0507(14) -0.0008(13) -0.0124(13) -0.0185(12)
C66 0.0449(12) 0.0411(12) 0.0445(12) 0.0061(10) -0.0077(10) -0.0176(10)
C67 0.0447(12) 0.0345(11) 0.0447(12) 0.0066(9) -0.0081(10) -0.0098(9)
C68 0.0468(13) 0.0431(13) 0.0546(14) -0.0000(10) -0.0101(11) -0.0087(11)
C69 0.0574(15) 0.0488(15) 0.0746(19) 0.0004(12) -0.0193(15) -0.0217(14)
C70 0.0441(12) 0.0459(14) 0.0444(13) 0.0075(10) -0.0024(10) -0.0161(11)
C71 0.0637(16) 0.0513(15) 0.0557(15) 0.0144(12) -0.0059(13) -0.0242(12)
C72 0.0530(15) 0.0509(15) 0.0697(18) 0.0147(12) -0.0209(14) -0.0148(13)
C73 0.0476(13) 0.0534(15) 0.0508(14) 0.0095(11) -0.0024(11) -0.0226(12)
C74 0.0495(14) 0.0667(18) 0.0523(15) 0.0102(12) -0.0084(12) -0.0230(13)
C75 0.0498(14) 0.0560(16) 0.0495(14) 0.0150(11) -0.0027(11) -0.0200(12)
C76 0.0616(17) 0.099(2) 0.0565(17) 0.0316(17) -0.0109(14) -0.0377(17)
C77 0.0551(15) 0.0669(18) 0.0677(17) 0.0190(13) -0.0207(14) -0.0365(15)
_computing_data_reduction        CrystalStructure
_computing_structure_solution    ?
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C6 1.459(2) yes . .
O1 C20 1.438(3) yes . .
O2 C19 1.468(2) yes . .
O2 C21 1.424(2) yes . .
O3 C29 1.474(3) yes . .
O3 C43 1.337(7) yes . .
O3 C44 1.325(7) yes . .
O4 C42 1.462(4) yes . .
O4 C45 1.356(6) yes . .
O4 C46 1.368(7) yes . .
O5 C57 1.439(3) yes . .
O5 C71 1.430(3) yes . .
O6 C70 1.476(2) yes . .
O6 C72 1.447(3) yes . .
C1 C3 1.386(5) yes . .
C1 C76 1.394(5) yes . 2_566
C2 C3 1.384(4) yes . .
C2 C77 1.391(4) yes . 2_566
C3 C4 1.449(4) yes . .
C4 C5 1.193(3) yes . .
C5 C6 1.498(3) yes . .
C6 C9 1.535(4) yes . .
C6 C10 1.513(4) yes . .
C7 C8 1.380(4) yes . .
C7 C13 1.387(4) yes . .
C8 C9 1.395(4) yes . .
C9 C15 1.405(3) yes . .
C10 C11 1.391(4) yes . .
C10 C16 1.405(3) yes . .
C11 C12 1.386(5) yes . .
C12 C18 1.373(4) yes . .
C13 C14 1.394(5) yes . .
C14 C15 1.409(4) yes . .
C15 C19 1.521(4) yes . .
C16 C17 1.413(5) yes . .
C16 C19 1.518(4) yes . .
C17 C18 1.390(5) yes . .
C19 C22 1.501(2) yes . .
C22 C23 1.178(2) yes . .
C23 C24 1.450(2) yes . .
C24 C25 1.411(4) yes . .
C24 C26 1.393(4) yes . 2_566
C25 C26 1.409(3) yes . .
C25 C27 1.443(4) yes . .
C27 C28 1.212(4) yes . .
C28 C29 1.489(4) yes . .
C29 C32 1.529(4) yes . .
C29 C33 1.528(3) yes . .
C30 C31 1.399(6) yes . .
C30 C36 1.392(6) yes . .
C31 C32 1.394(3) yes . .
C32 C38 1.389(4) yes . .
C33 C34 1.402(4) yes . .
C33 C39 1.390(3) yes . .
C34 C35 1.385(3) yes . .
C35 C41 1.378(5) yes . .
C36 C37 1.360(4) yes . .
C37 C38 1.410(4) yes . .
C38 C42 1.518(3) yes . .
C39 C40 1.399(3) yes . .
C39 C42 1.522(4) yes . .
C40 C41 1.382(5) yes . .
C42 C47 1.470(3) yes . .
C47 C48 1.221(4) yes . .
C48 C49 1.423(3) yes . .
C49 C50 1.408(5) yes . .
C49 C51 1.399(4) yes . .
C50 C52 1.395(4) yes . .
C51 C53 1.382(3) yes . .
C52 C54 1.406(5) yes . .
C53 C54 1.403(5) yes . .
C54 C55 1.437(3) yes . .
C55 C56 1.193(3) yes . .
C56 C57 1.504(3) yes . .
C57 C60 1.525(4) yes . .
C57 C61 1.534(3) yes . .
C58 C59 1.388(5) yes . .
C58 C64 1.403(4) yes . .
C59 C60 1.410(3) yes . .
C60 C66 1.381(3) yes . .
C61 C62 1.410(5) yes . .
C61 C67 1.393(3) yes . .
C62 C63 1.402(4) yes . .
C63 C69 1.379(4) yes . .
C64 C65 1.377(4) yes . .
C65 C66 1.410(5) yes . .
C66 C70 1.516(3) yes . .
C67 C68 1.404(3) yes . .
C67 C70 1.519(4) yes . .
C68 C69 1.371(5) yes . .
C70 C73 1.484(3) yes . .
C73 C74 1.191(4) yes . .
C74 C75 1.436(4) yes . .
C75 C76 1.438(5) yes . .
C75 C77 1.382(5) yes . .
C1 H1 0.946 no . .
C2 H2 0.948 no . .
C7 H7 0.954 no . .
C8 H8 0.954 no . .
C11 H11 0.960 no . .
C12 H12 0.956 no . .
C13 H13 0.954 no . .
C14 H14 0.953 no . .
C17 H17 0.948 no . .
C18 H18 0.943 no . .
C20 H20A 0.978 no . .
C20 H20B 0.992 no . .
C20 H20C 0.965 no . .
C21 H21A 0.973 no . .
C21 H21B 0.984 no . .
C21 H21C 0.980 no . .
C26 H26 0.955 no . .
C30 H30 0.943 no . .
C31 H31 0.951 no . .
C34 H34 0.956 no . .
C35 H35 0.954 no . .
C36 H36 0.961 no . .
C37 H37 0.953 no . .
C40 H40 0.952 no . .
C41 H41 0.962 no . .
C43 H43A 0.982 no . .
C43 H43B 0.985 no . .
C43 H43C 0.987 no . .
C44 H44A 1.003 no . .
C44 H44B 0.957 no . .
C44 H44C 0.978 no . .
C45 H45A 0.987 no . .
C45 H45B 0.989 no . .
C45 H45C 0.962 no . .
C46 H46A 0.971 no . .
C46 H46B 1.019 no . .
C46 H46C 0.944 no . .
C50 H50 0.950 no . .
C51 H51 0.953 no . .
C52 H52 0.948 no . .
C53 H53 0.945 no . .
C58 H58 0.952 no . .
C59 H59 0.944 no . .
C62 H62 0.963 no . .
C63 H63 0.944 no . .
C64 H64 0.942 no . .
C65 H65 0.950 no . .
C68 H68 0.957 no . .
C69 H69 0.947 no . .
C71 H71A 0.978 no . .
C71 H71B 0.974 no . .
C71 H71C 0.986 no . .
C72 H72A 0.979 no . .
C72 H72B 0.976 no . .
C72 H72C 0.985 no . .
C76 H76 0.933 no . .
C77 H77 0.953 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C6 O1 C20 113.26(19) yes . . .
C19 O2 C21 114.36(18) yes . . .
C29 O3 C43 121.3(3) yes . . .
C29 O3 C44 121.4(3) yes . . .
C43 O3 C44 85.7(4) yes . . .
C42 O4 C45 121.1(3) yes . . .
C42 O4 C46 117.6(4) yes . . .
C45 O4 C46 91.2(4) yes . . .
C57 O5 C71 114.19(18) yes . . .
C70 O6 C72 113.45(18) yes . . .
C3 C1 C76 121.7(3) yes . . 2_566
C3 C2 C77 120.8(3) yes . . 2_566
C1 C3 C2 119.1(2) yes . . .
C1 C3 C4 120.9(3) yes . . .
C2 C3 C4 120.0(3) yes . . .
C3 C4 C5 174.5(2) yes . . .
C4 C5 C6 175.9(2) yes . . .
O1 C6 C5 102.57(18) yes . . .
O1 C6 C9 110.2(2) yes . . .
O1 C6 C10 110.6(2) yes . . .
C5 C6 C9 107.6(2) yes . . .
C5 C6 C10 110.6(2) yes . . .
C9 C6 C10 114.6(2) yes . . .
C8 C7 C13 120.1(3) yes . . .
C7 C8 C9 121.2(2) yes . . .
C6 C9 C8 118.4(2) yes . . .
C6 C9 C15 122.7(2) yes . . .
C8 C9 C15 118.9(2) yes . . .
C6 C10 C11 117.8(2) yes . . .
C6 C10 C16 122.5(2) yes . . .
C11 C10 C16 119.6(2) yes . . .
C10 C11 C12 121.2(2) yes . . .
C11 C12 C18 120.1(3) yes . . .
C7 C13 C14 120.3(3) yes . . .
C13 C14 C15 119.6(2) yes . . .
C9 C15 C14 119.8(2) yes . . .
C9 C15 C19 122.3(2) yes . . .
C14 C15 C19 117.8(2) yes . . .
C10 C16 C17 118.0(2) yes . . .
C10 C16 C19 123.1(2) yes . . .
C17 C16 C19 118.8(2) yes . . .
C16 C17 C18 121.2(2) yes . . .
C12 C18 C17 119.8(3) yes . . .
O2 C19 C15 110.77(19) yes . . .
O2 C19 C16 109.1(2) yes . . .
O2 C19 C22 102.73(18) yes . . .
C15 C19 C16 114.7(2) yes . . .
C15 C19 C22 110.5(2) yes . . .
C16 C19 C22 108.2(2) yes . . .
C19 C22 C23 176.7(3) yes . . .
C22 C23 C24 177.2(3) yes . . .
C23 C24 C25 120.4(2) yes . . .
C23 C24 C26 119.8(2) yes . . 2_566
C25 C24 C26 119.7(2) yes . . 2_566
C24 C25 C26 118.8(2) yes . . .
C24 C25 C27 121.3(2) yes . . .
C26 C25 C27 119.9(2) yes . . .
C24 C26 C25 121.5(2) yes 2_566 . .
C25 C27 C28 178.0(3) yes . . .
C27 C28 C29 179.6(3) yes . . .
O3 C29 C28 105.8(2) yes . . .
O3 C29 C32 110.1(2) yes . . .
O3 C29 C33 105.62(17) yes . . .
C28 C29 C32 109.78(19) yes . . .
C28 C29 C33 111.2(2) yes . . .
C32 C29 C33 114.0(2) yes . . .
C31 C30 C36 118.3(3) yes . . .
C30 C31 C32 121.6(3) yes . . .
C29 C32 C31 119.1(2) yes . . .
C29 C32 C38 121.6(2) yes . . .
C31 C32 C38 119.2(3) yes . . .
C29 C33 C34 118.8(2) yes . . .
C29 C33 C39 121.4(2) yes . . .
C34 C33 C39 119.6(2) yes . . .
C33 C34 C35 120.6(2) yes . . .
C34 C35 C41 120.1(3) yes . . .
C30 C36 C37 120.5(3) yes . . .
C36 C37 C38 121.5(3) yes . . .
C32 C38 C37 118.8(2) yes . . .
C32 C38 C42 123.1(2) yes . . .
C37 C38 C42 118.1(2) yes . . .
C33 C39 C40 118.6(3) yes . . .
C33 C39 C42 123.1(2) yes . . .
C40 C39 C42 118.3(2) yes . . .
C39 C40 C41 121.6(3) yes . . .
C35 C41 C40 119.4(2) yes . . .
O4 C42 C38 106.7(2) yes . . .
O4 C42 C39 110.58(19) yes . . .
O4 C42 C47 107.9(2) yes . . .
C38 C42 C39 113.9(2) yes . . .
C38 C42 C47 108.30(19) yes . . .
C39 C42 C47 109.3(2) yes . . .
C42 C47 C48 175.3(2) yes . . .
C47 C48 C49 172.8(3) yes . . .
C48 C49 C50 122.3(3) yes . . .
C48 C49 C51 119.6(3) yes . . .
C50 C49 C51 117.9(2) yes . . .
C49 C50 C52 121.1(3) yes . . .
C49 C51 C53 121.3(3) yes . . .
C50 C52 C54 120.2(3) yes . . .
C51 C53 C54 120.9(3) yes . . .
C52 C54 C53 118.4(2) yes . . .
C52 C54 C55 120.3(3) yes . . .
C53 C54 C55 121.2(3) yes . . .
C54 C55 C56 176.8(2) yes . . .
C55 C56 C57 174.7(3) yes . . .
O5 C57 C56 105.13(18) yes . . .
O5 C57 C60 110.8(2) yes . . .
O5 C57 C61 110.0(2) yes . . .
C56 C57 C60 107.8(2) yes . . .
C56 C57 C61 109.6(2) yes . . .
C60 C57 C61 113.2(2) yes . . .
C59 C58 C64 120.4(3) yes . . .
C58 C59 C60 119.7(2) yes . . .
C57 C60 C59 116.8(2) yes . . .
C57 C60 C66 122.9(2) yes . . .
C59 C60 C66 120.3(3) yes . . .
C57 C61 C62 118.3(2) yes . . .
C57 C61 C67 122.8(2) yes . . .
C62 C61 C67 118.9(2) yes . . .
C61 C62 C63 120.5(2) yes . . .
C62 C63 C69 120.0(3) yes . . .
C58 C64 C65 119.2(3) yes . . .
C64 C65 C66 121.4(2) yes . . .
C60 C66 C65 119.0(2) yes . . .
C60 C66 C70 122.7(2) yes . . .
C65 C66 C70 118.3(2) yes . . .
C61 C67 C68 119.1(3) yes . . .
C61 C67 C70 122.0(2) yes . . .
C68 C67 C70 118.9(2) yes . . .
C67 C68 C69 121.9(2) yes . . .
C63 C69 C68 119.6(2) yes . . .
O6 C70 C66 110.0(2) yes . . .
O6 C70 C67 109.0(2) yes . . .
O6 C70 C73 103.81(19) yes . . .
C66 C70 C67 114.6(2) yes . . .
C66 C70 C73 109.7(2) yes . . .
C67 C70 C73 109.1(2) yes . . .
C70 C73 C74 176.8(3) yes . . .
C73 C74 C75 176.7(4) yes . . .
C74 C75 C76 120.2(3) yes . . .
C74 C75 C77 121.3(3) yes . . .
C76 C75 C77 118.5(2) yes . . .
C1 C76 C75 118.7(3) yes 2_566 . .
C2 C77 C75 121.2(3) yes 2_566 . .
C3 C1 H1 121.0 no . . .
C76 C1 H1 117.3 no 2_566 . .
C3 C2 H2 119.9 no . . .
C77 C2 H2 119.3 no 2_566 . .
C8 C7 H7 120.2 no . . .
C13 C7 H7 119.7 no . . .
C7 C8 H8 118.9 no . . .
C9 C8 H8 119.9 no . . .
C10 C11 H11 120.4 no . . .
C12 C11 H11 118.4 no . . .
C11 C12 H12 120.0 no . . .
C18 C12 H12 119.9 no . . .
C7 C13 H13 120.4 no . . .
C14 C13 H13 119.3 no . . .
C13 C14 H14 120.5 no . . .
C15 C14 H14 119.8 no . . .
C16 C17 H17 119.1 no . . .
C18 C17 H17 119.7 no . . .
C12 C18 H18 121.0 no . . .
C17 C18 H18 119.2 no . . .
O1 C20 H20A 109.1 no . . .
O1 C20 H20B 108.6 no . . .
O1 C20 H20C 109.7 no . . .
H20A C20 H20B 108.7 no . . .
H20A C20 H20C 110.9 no . . .
H20B C20 H20C 109.7 no . . .
O2 C21 H21A 109.3 no . . .
O2 C21 H21B 109.1 no . . .
O2 C21 H21C 109.4 no . . .
H21A C21 H21B 109.7 no . . .
H21A C21 H21C 110.1 no . . .
H21B C21 H21C 109.1 no . . .
C24 C26 H26 119.6 no 2_566 . .
C25 C26 H26 118.9 no . . .
C31 C30 H30 121.0 no . . .
C36 C30 H30 120.6 no . . .
C30 C31 H31 119.2 no . . .
C32 C31 H31 119.1 no . . .
C33 C34 H34 119.2 no . . .
C35 C34 H34 120.2 no . . .
C34 C35 H35 119.4 no . . .
C41 C35 H35 120.5 no . . .
C30 C36 H36 118.5 no . . .
C37 C36 H36 121.0 no . . .
C36 C37 H37 120.1 no . . .
C38 C37 H37 118.3 no . . .
C39 C40 H40 118.6 no . . .
C41 C40 H40 119.7 no . . .
C35 C41 H41 119.9 no . . .
C40 C41 H41 120.7 no . . .
O3 C43 H43A 110.3 no . . .
O3 C43 H43B 109.9 no . . .
O3 C43 H43C 110.4 no . . .
H43A C43 H43B 108.9 no . . .
H43A C43 H43C 108.7 no . . .
H43B C43 H43C 108.5 no . . .
O3 C44 H44A 107.7 no . . .
O3 C44 H44B 111.0 no . . .
O3 C44 H44C 109.1 no . . .
H44A C44 H44B 109.4 no . . .
H44A C44 H44C 107.8 no . . .
H44B C44 H44C 111.6 no . . .
O4 C45 H45A 109.1 no . . .
O4 C45 H45B 108.3 no . . .
O4 C45 H45C 110.5 no . . .
H45A C45 H45B 108.2 no . . .
H45A C45 H45C 110.4 no . . .
H45B C45 H45C 110.3 no . . .
O4 C46 H46A 109.2 no . . .
O4 C46 H46B 106.8 no . . .
O4 C46 H46C 111.1 no . . .
H46A C46 H46B 107.0 no . . .
H46A C46 H46C 113.3 no . . .
H46B C46 H46C 109.1 no . . .
C49 C50 H50 119.2 no . . .
C52 C50 H50 119.6 no . . .
C49 C51 H51 119.5 no . . .
C53 C51 H51 119.2 no . . .
C50 C52 H52 119.6 no . . .
C54 C52 H52 120.2 no . . .
C51 C53 H53 119.8 no . . .
C54 C53 H53 119.3 no . . .
C59 C58 H58 119.4 no . . .
C64 C58 H58 120.2 no . . .
C58 C59 H59 118.9 no . . .
C60 C59 H59 121.4 no . . .
C61 C62 H62 120.3 no . . .
C63 C62 H62 119.1 no . . .
C62 C63 H63 119.5 no . . .
C69 C63 H63 120.5 no . . .
C58 C64 H64 119.8 no . . .
C65 C64 H64 121.0 no . . .
C64 C65 H65 120.3 no . . .
C66 C65 H65 118.4 no . . .
C67 C68 H68 118.8 no . . .
C69 C68 H68 119.2 no . . .
C63 C69 H69 120.7 no . . .
C68 C69 H69 119.7 no . . .
O5 C71 H71A 109.6 no . . .
O5 C71 H71B 109.4 no . . .
O5 C71 H71C 109.1 no . . .
H71A C71 H71B 110.1 no . . .
H71A C71 H71C 109.1 no . . .
H71B C71 H71C 109.5 no . . .
O6 C72 H72A 109.6 no . . .
O6 C72 H72B 109.7 no . . .
O6 C72 H72C 109.2 no . . .
H72A C72 H72B 109.9 no . . .
H72A C72 H72C 109.1 no . . .
H72B C72 H72C 109.4 no . . .
C1 C76 H76 120.2 no 2_566 . .
C75 C76 H76 121.0 no . . .
C2 C77 H77 119.5 no 2_566 . .
C75 C77 H77 119.2 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C20 O1 C6 C5 -179.2(2) ? . . . .
C20 O1 C6 C9 66.5(3) ? . . . .
C20 O1 C6 C10 -61.2(3) ? . . . .
C21 O2 C19 C15 -53.0(3) ? . . . .
C21 O2 C19 C16 74.2(2) ? . . . .
C21 O2 C19 C22 -171.1(2) ? . . . .
C43 O3 C29 C28 -73.7(5) ? . . . .
C43 O3 C29 C32 44.8(5) ? . . . .
C43 O3 C29 C33 168.3(5) ? . . . .
C44 O3 C29 C28 -179.3(3) ? . . . .
C44 O3 C29 C32 -60.8(4) ? . . . .
C44 O3 C29 C33 62.7(4) ? . . . .
C45 O4 C42 C38 65.1(4) ? . . . .
C45 O4 C42 C39 -59.2(4) ? . . . .
C45 O4 C42 C47 -178.7(3) ? . . . .
C46 O4 C42 C38 175.1(4) ? . . . .
C46 O4 C42 C39 50.7(4) ? . . . .
C46 O4 C42 C47 -68.8(4) ? . . . .
C71 O5 C57 C56 177.0(2) ? . . . .
C71 O5 C57 C60 60.9(2) ? . . . .
C71 O5 C57 C61 -65.1(3) ? . . . .
C72 O6 C70 C66 -60.1(3) ? . . . .
C72 O6 C70 C67 66.4(2) ? . . . .
C72 O6 C70 C73 -177.4(2) ? . . . .
C3 C1 C76 C75 0.8(4) ? . . 2_566 2_566
C76 C1 C3 C2 -1.4(4) ? 2_566 . . .
C76 C1 C3 C4 174.9(2) ? 2_566 . . .
C3 C2 C77 C75 0.0(3) ? . . 2_566 2_566
C77 C2 C3 C1 0.9(4) ? 2_566 . . .
C77 C2 C3 C4 -175.3(2) ? 2_566 . . .
C1 C3 C4 C5 -97(4) ? . . . .
C2 C3 C4 C5 79(4) ? . . . .
C3 C4 C5 C6 24(8) ? . . . .
C4 C5 C6 O1 -33(4) ? . . . .
C4 C5 C6 C9 83(4) ? . . . .
C4 C5 C6 C10 -151(4) ? . . . .
O1 C6 C9 C8 52.3(2) ? . . . .
O1 C6 C9 C15 -127.3(2) ? . . . .
O1 C6 C10 C11 -52.6(2) ? . . . .
O1 C6 C10 C16 124.7(2) ? . . . .
C5 C6 C9 C8 -58.8(2) ? . . . .
C5 C6 C9 C15 121.6(2) ? . . . .
C5 C6 C10 C11 60.3(2) ? . . . .
C5 C6 C10 C16 -122.4(2) ? . . . .
C9 C6 C10 C11 -177.86(18) ? . . . .
C9 C6 C10 C16 -0.5(2) ? . . . .
C10 C6 C9 C8 177.75(19) ? . . . .
C10 C6 C9 C15 -1.8(2) ? . . . .
C8 C7 C13 C14 -1.7(3) ? . . . .
C13 C7 C8 C9 1.4(3) ? . . . .
C7 C8 C9 C6 179.6(2) ? . . . .
C7 C8 C9 C15 -0.8(3) ? . . . .
C6 C9 C15 C14 -179.82(19) ? . . . .
C6 C9 C15 C19 3.1(3) ? . . . .
C8 C9 C15 C14 0.6(3) ? . . . .
C8 C9 C15 C19 -176.47(19) ? . . . .
C6 C10 C11 C12 177.5(2) ? . . . .
C6 C10 C16 C17 -179.63(19) ? . . . .
C6 C10 C16 C19 1.6(3) ? . . . .
C11 C10 C16 C17 -2.4(3) ? . . . .
C11 C10 C16 C19 178.89(19) ? . . . .
C16 C10 C11 C12 0.1(2) ? . . . .
C10 C11 C12 C18 1.8(3) ? . . . .
C11 C12 C18 C17 -1.4(3) ? . . . .
C7 C13 C14 C15 1.5(3) ? . . . .
C13 C14 C15 C9 -1.0(3) ? . . . .
C13 C14 C15 C19 176.28(19) ? . . . .
C9 C15 C19 O2 122.2(2) ? . . . .
C9 C15 C19 C16 -1.9(2) ? . . . .
C9 C15 C19 C22 -124.6(2) ? . . . .
C14 C15 C19 O2 -55.0(2) ? . . . .
C14 C15 C19 C16 -179.06(18) ? . . . .
C14 C15 C19 C22 58.2(2) ? . . . .
C10 C16 C17 C18 2.8(3) ? . . . .
C10 C16 C19 O2 -125.4(2) ? . . . .
C10 C16 C19 C15 -0.4(2) ? . . . .
C10 C16 C19 C22 123.5(2) ? . . . .
C17 C16 C19 O2 55.9(2) ? . . . .
C17 C16 C19 C15 -179.18(19) ? . . . .
C17 C16 C19 C22 -55.2(2) ? . . . .
C19 C16 C17 C18 -178.4(2) ? . . . .
C16 C17 C18 C12 -0.9(3) ? . . . .
O2 C19 C22 C23 -85(4) ? . . . .
C15 C19 C22 C23 157(4) ? . . . .
C16 C19 C22 C23 30(4) ? . . . .
C19 C22 C23 C24 -55(10) ? . . . .
C22 C23 C24 C25 92(7) ? . . . .
C22 C23 C24 C26 -87(7) ? . . . 2_566
C23 C24 C25 C26 -177.6(2) ? . . . .
C23 C24 C25 C27 0.4(4) ? . . . .
C23 C24 C26 C25 177.6(2) ? . . 2_566 2_566
C25 C24 C26 C25 -1.5(4) ? . . 2_566 2_566
C26 C24 C25 C26 1.4(4) ? 2_566 . . .
C26 C24 C25 C27 179.5(2) ? 2_566 . . .
C24 C25 C26 C24 -1.4(4) ? . . . 2_566
C24 C25 C27 C28 -137(8) ? . . . .
C26 C25 C27 C28 42(8) ? . . . .
C27 C25 C26 C24 -179.6(2) ? . . . 2_566
C25 C27 C28 C29 -159(33) ? . . . .
C27 C28 C29 O3 -122(38) ? . . . .
C27 C28 C29 C32 119(38) ? . . . .
C27 C28 C29 C33 -8(30) ? . . . .
O3 C29 C32 C31 -74.0(3) ? . . . .
O3 C29 C32 C38 102.6(3) ? . . . .
O3 C29 C33 C34 71.7(3) ? . . . .
O3 C29 C33 C39 -103.5(2) ? . . . .
C28 C29 C32 C31 42.0(4) ? . . . .
C28 C29 C32 C38 -141.3(3) ? . . . .
C28 C29 C33 C34 -42.6(3) ? . . . .
C28 C29 C33 C39 142.3(2) ? . . . .
C32 C29 C33 C34 -167.3(2) ? . . . .
C32 C29 C33 C39 17.5(3) ? . . . .
C33 C29 C32 C31 167.5(3) ? . . . .
C33 C29 C32 C38 -15.8(4) ? . . . .
C31 C30 C36 C37 1.2(6) ? . . . .
C36 C30 C31 C32 0.0(5) ? . . . .
C30 C31 C32 C29 175.4(3) ? . . . .
C30 C31 C32 C38 -1.3(5) ? . . . .
C29 C32 C38 C37 -175.3(3) ? . . . .
C29 C32 C38 C42 2.7(4) ? . . . .
C31 C32 C38 C37 1.3(5) ? . . . .
C31 C32 C38 C42 179.4(3) ? . . . .
C29 C33 C34 C35 -174.0(2) ? . . . .
C29 C33 C39 C40 174.7(2) ? . . . .
C29 C33 C39 C42 -6.2(4) ? . . . .
C34 C33 C39 C40 -0.4(4) ? . . . .
C34 C33 C39 C42 178.7(2) ? . . . .
C39 C33 C34 C35 1.2(4) ? . . . .
C33 C34 C35 C41 -0.1(3) ? . . . .
C34 C35 C41 C40 -1.7(5) ? . . . .
C30 C36 C37 C38 -1.2(6) ? . . . .
C36 C37 C38 C32 -0.1(4) ? . . . .
C36 C37 C38 C42 -178.2(3) ? . . . .
C32 C38 C42 O4 -113.0(3) ? . . . .
C32 C38 C42 C39 9.3(4) ? . . . .
C32 C38 C42 C47 131.1(3) ? . . . .
C37 C38 C42 O4 65.0(3) ? . . . .
C37 C38 C42 C39 -172.7(2) ? . . . .
C37 C38 C42 C47 -50.8(4) ? . . . .
C33 C39 C40 C41 -1.5(5) ? . . . .
C33 C39 C42 O4 112.6(2) ? . . . .
C33 C39 C42 C38 -7.5(3) ? . . . .
C33 C39 C42 C47 -128.8(2) ? . . . .
C40 C39 C42 O4 -68.2(3) ? . . . .
C40 C39 C42 C38 171.6(2) ? . . . .
C40 C39 C42 C47 50.4(3) ? . . . .
C42 C39 C40 C41 179.3(3) ? . . . .
C39 C40 C41 C35 2.6(5) ? . . . .
O4 C42 C47 C48 -149(4) ? . . . .
C38 C42 C47 C48 -34(4) ? . . . .
C39 C42 C47 C48 91(4) ? . . . .
C42 C47 C48 C49 64(6) ? . . . .
C47 C48 C49 C50 -127(2) ? . . . .
C47 C48 C49 C51 48(2) ? . . . .
C48 C49 C50 C52 175.6(2) ? . . . .
C48 C49 C51 C53 -173.7(2) ? . . . .
C50 C49 C51 C53 1.4(3) ? . . . .
C51 C49 C50 C52 0.7(3) ? . . . .
C49 C50 C52 C54 -3.4(3) ? . . . .
C49 C51 C53 C54 -0.7(3) ? . . . .
C50 C52 C54 C53 3.9(3) ? . . . .
C50 C52 C54 C55 -175.1(2) ? . . . .
C51 C53 C54 C52 -1.9(3) ? . . . .
C51 C53 C54 C55 177.1(2) ? . . . .
C52 C54 C55 C56 95(7) ? . . . .
C53 C54 C55 C56 -84(7) ? . . . .
C54 C55 C56 C57 -74(8) ? . . . .
C55 C56 C57 O5 -138(2) ? . . . .
C55 C56 C57 C60 -20(2) ? . . . .
C55 C56 C57 C61 104(2) ? . . . .
O5 C57 C60 C59 45.9(2) ? . . . .
O5 C57 C60 C66 -135.7(2) ? . . . .
O5 C57 C61 C62 -44.4(3) ? . . . .
O5 C57 C61 C67 135.4(2) ? . . . .
C56 C57 C60 C59 -68.6(2) ? . . . .
C56 C57 C60 C66 109.8(2) ? . . . .
C56 C57 C61 C62 70.7(3) ? . . . .
C56 C57 C61 C67 -109.5(2) ? . . . .
C60 C57 C61 C62 -169.0(2) ? . . . .
C60 C57 C61 C67 10.9(3) ? . . . .
C61 C57 C60 C59 170.0(2) ? . . . .
C61 C57 C60 C66 -11.6(3) ? . . . .
C59 C58 C64 C65 0.0(4) ? . . . .
C64 C58 C59 C60 -2.1(4) ? . . . .
C58 C59 C60 C57 -178.9(2) ? . . . .
C58 C59 C60 C66 2.7(4) ? . . . .
C57 C60 C66 C65 -179.4(2) ? . . . .
C57 C60 C66 C70 1.4(3) ? . . . .
C59 C60 C66 C65 -1.1(3) ? . . . .
C59 C60 C66 C70 179.8(2) ? . . . .
C57 C61 C62 C63 -178.8(2) ? . . . .
C57 C61 C67 C68 178.9(2) ? . . . .
C57 C61 C67 C70 -0.0(3) ? . . . .
C62 C61 C67 C68 -1.3(3) ? . . . .
C62 C61 C67 C70 179.8(2) ? . . . .
C67 C61 C62 C63 1.3(4) ? . . . .
C61 C62 C63 C69 -1.0(4) ? . . . .
C62 C63 C69 C68 0.6(4) ? . . . .
C58 C64 C65 C66 1.6(5) ? . . . .
C64 C65 C66 C60 -1.0(4) ? . . . .
C64 C65 C66 C70 178.1(2) ? . . . .
C60 C66 C70 O6 133.0(2) ? . . . .
C60 C66 C70 C67 9.8(3) ? . . . .
C60 C66 C70 C73 -113.4(3) ? . . . .
C65 C66 C70 O6 -46.1(3) ? . . . .
C65 C66 C70 C67 -169.4(2) ? . . . .
C65 C66 C70 C73 67.5(3) ? . . . .
C61 C67 C68 C69 1.0(4) ? . . . .
C61 C67 C70 O6 -134.2(2) ? . . . .
C61 C67 C70 C66 -10.4(3) ? . . . .
C61 C67 C70 C73 113.1(2) ? . . . .
C68 C67 C70 O6 46.9(2) ? . . . .
C68 C67 C70 C66 170.7(2) ? . . . .
C68 C67 C70 C73 -65.8(2) ? . . . .
C70 C67 C68 C69 179.9(2) ? . . . .
C67 C68 C69 C63 -0.6(4) ? . . . .
O6 C70 C73 C74 -158(5) ? . . . .
C66 C70 C73 C74 85(5) ? . . . .
C67 C70 C73 C74 -41(5) ? . . . .
C70 C73 C74 C75 -145(5) ? . . . .
C73 C74 C75 C76 177(3) ? . . . .
C73 C74 C75 C77 -2(3) ? . . . .
C74 C75 C76 C1 -179.4(2) ? . . . 2_566
C74 C75 C77 C2 179.8(2) ? . . . 2_566
C76 C75 C77 C2 0.6(4) ? . . . 2_566
C77 C75 C76 C1 -0.2(3) ? . . . 2_566

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O2 C63 3.356(4) ? . 1_565
O4 C71 3.525(4) ? . 2_655
O5 C20 3.333(2) ? . 2_665
O5 C51 3.548(4) ? . 2_655
C4 C58 3.590(5) ? . 1_465
C7 C53 3.567(3) ? . 1_565
C7 C54 3.475(3) ? . 1_565
C13 C54 3.503(3) ? . 1_565
C13 C55 3.415(3) ? . 1_565
C13 C76 3.513(4) ? . 1_565
C20 O5 3.333(2) ? . 2_665
C20 C51 3.540(4) ? . 1_565
C21 C54 3.588(3) ? . 2_665
C40 C41 3.532(5) ? . 2_665
C41 C40 3.532(5) ? . 2_665
C43 C45 2.947(11) ? . 2_565
C45 C43 2.947(11) ? . 2_565
C46 C71 3.490(9) ? . 2_655
C51 O5 3.548(4) ? . 2_655
C51 C20 3.540(4) ? . 1_545
C53 C7 3.567(3) ? . 1_545
C53 C53 3.537(4) ? . 2_655
C54 C7 3.475(3) ? . 1_545
C54 C13 3.503(3) ? . 1_545
C54 C21 3.588(3) ? . 2_665
C55 C13 3.415(3) ? . 1_545
C58 C4 3.590(5) ? . 1_645
C63 O2 3.356(4) ? . 1_545
C71 O4 3.525(4) ? . 2_655
C71 C46 3.490(9) ? . 2_655
C72 C72 3.553(4) ? . 2_646
C76 C13 3.513(4) ? . 1_545
O1 H12 2.822 ? . 2_575
O1 H36 3.216 ? . 1_565
O1 H37 3.310 ? . 1_565
O2 H63 2.997 ? . 1_565
O3 H45C 3.582 ? . 2_565
O4 H43A 3.474 ? . 2_565
O4 H43B 3.306 ? . 2_565
O4 H71A 3.320 ? . 2_655
O4 H71C 2.829 ? . 2_655
O5 H20B 3.538 ? . 2_665
O5 H20C 2.440 ? . 2_665
O5 H51 2.632 ? . 2_655
O6 H72A 3.587 ? . 2_646
O6 H72B 3.422 ? . 2_646
C1 H30 3.173 ? . 1_565
C2 H30 3.176 ? . 1_565
C2 H36 3.456 ? . 1_565
C2 H58 3.227 ? . 1_465
C3 H30 3.145 ? . 1_565
C3 H36 3.155 ? . 1_565
C3 H58 3.286 ? . 1_465
C3 H64 3.564 ? . 1_465
C4 H36 2.932 ? . 1_565
C4 H58 2.761 ? . 1_465
C5 H36 3.156 ? . 1_565
C5 H58 2.915 ? . 1_465
C7 H76 3.157 ? . 1_565
C10 H58 3.408 ? . 1_465
C11 H11 3.305 ? . 2_575
C11 H12 3.378 ? . 2_575
C11 H58 2.974 ? . 1_465
C11 H59 3.404 ? . 1_465
C12 H11 3.165 ? . 2_575
C12 H20A 3.510 ? . 2_575
C12 H20C 3.349 ? . 2_575
C12 H58 3.542 ? . 1_465
C12 H59 3.170 ? . 1_465
C13 H76 2.783 ? . 1_565
C14 H76 3.371 ? . 1_565
C20 H12 2.743 ? . 2_575
C20 H51 2.911 ? . 1_565
C20 H53 3.569 ? . 1_565
C20 H59 3.310 ? . 2_665
C21 H53 3.311 ? . 1_565
C21 H62 3.595 ? . 1_565
C23 H69 3.364 ? . 1_565
C24 H69 3.527 ? . 1_565
C34 H63 3.118 ? . 1_565
C35 H50 3.599 ? . 2_665
C35 H63 2.902 ? . 1_565
C36 H44A 3.302 ? . 2_565
C37 H44A 3.424 ? . 2_565
C40 H41 3.075 ? . 2_665
C41 H40 3.122 ? . 2_665
C41 H41 3.498 ? . 2_665
C41 H50 3.260 ? . 2_665
C43 H44B 3.418 ? . 2_565
C43 H45A 2.496 ? . 2_565
C43 H45C 2.556 ? . 2_565
C44 H43A 3.324 ? . 2_565
C44 H44B 3.179 ? . 2_565
C44 H45C 3.031 ? . 2_565
C45 H43A 2.377 ? . 2_565
C45 H43B 2.780 ? . 2_565
C45 H43C 3.230 ? . 2_565
C45 H44B 3.295 ? . 2_565
C45 H71C 3.587 ? . 2_655
C46 H71A 2.920 ? . 2_655
C46 H71C 3.143 ? . 2_655
C47 H41 3.363 ? . 2_665
C47 H71C 3.577 ? . 2_655
C48 H35 3.568 ? . 2_665
C48 H41 3.034 ? . 2_665
C48 H62 3.471 ? . 2_655
C49 H21B 3.277 ? . 2_665
C49 H35 3.343 ? . 2_665
C49 H41 3.402 ? . 2_665
C49 H62 3.355 ? . 2_655
C50 H7 3.480 ? . 1_545
C50 H21B 3.201 ? . 2_665
C50 H35 3.336 ? . 2_665
C50 H41 3.206 ? . 2_665
C51 H20B 2.859 ? . 1_545
C51 H20C 3.389 ? . 1_545
C51 H21B 3.207 ? . 2_665
C51 H62 3.036 ? . 2_655
C52 H7 3.333 ? . 1_545
C52 H21B 3.070 ? . 2_665
C53 H20B 2.986 ? . 1_545
C53 H21B 3.113 ? . 2_665
C53 H21C 3.247 ? . 1_545
C53 H21C 3.478 ? . 2_665
C53 H53 2.809 ? . 2_655
C54 H7 3.440 ? . 1_545
C54 H13 3.457 ? . 1_545
C54 H21A 3.546 ? . 2_665
C54 H21B 3.070 ? . 2_665
C54 H21C 3.591 ? . 2_665
C54 H53 3.242 ? . 2_655
C55 H13 3.114 ? . 1_545
C55 H53 3.156 ? . 2_655
C56 H13 3.249 ? . 1_545
C56 H20C 3.479 ? . 2_665
C56 H51 3.231 ? . 2_655
C56 H53 3.586 ? . 2_655
C57 H20C 3.488 ? . 2_665
C57 H51 3.470 ? . 2_655
C58 H2 3.112 ? . 1_645
C58 H11 3.558 ? . 1_645
C59 H12 3.559 ? . 1_645
C59 H20C 3.595 ? . 2_665
C61 H14 3.259 ? . 1_545
C62 H14 3.068 ? . 1_545
C62 H51 3.568 ? . 2_655
C63 H14 2.937 ? . 1_545
C63 H35 3.255 ? . 1_545
C67 H14 3.326 ? . 1_545
C68 H14 3.185 ? . 1_545
C68 H72B 3.038 ? . 2_646
C69 H14 3.012 ? . 1_545
C69 H72B 3.411 ? . 2_646
C71 H20C 3.205 ? . 2_665
C71 H46B 3.127 ? . 2_655
C71 H46C 3.279 ? . 2_655
C72 H68 3.517 ? . 2_646
C72 H72A 3.276 ? . 2_646
C72 H72B 3.094 ? . 2_646
C73 H13 3.190 ? . 1_545
C74 H13 3.040 ? . 1_545
C75 H13 3.504 ? . 1_545
C75 H30 3.261 ? . 2_556
C76 H13 3.295 ? . 1_545
C76 H30 3.230 ? . 2_556
C77 H30 3.231 ? . 2_556
H2 C58 3.112 ? . 1_465
H2 H36 3.500 ? . 1_565
H2 H58 2.723 ? . 1_465
H7 C50 3.480 ? . 1_565
H7 C52 3.333 ? . 1_565
H7 C54 3.440 ? . 1_565
H7 H76 3.312 ? . 1_565
H11 C11 3.305 ? . 2_575
H11 C12 3.165 ? . 2_575
H11 C58 3.558 ? . 1_465
H11 H11 3.127 ? . 2_575
H11 H12 2.848 ? . 2_575
H11 H20A 3.489 ? . 2_575
H11 H58 2.815 ? . 1_465
H11 H59 3.199 ? . 1_465
H12 O1 2.822 ? . 2_575
H12 C11 3.378 ? . 2_575
H12 C20 2.743 ? . 2_575
H12 C59 3.559 ? . 1_465
H12 H11 2.848 ? . 2_575
H12 H20A 2.655 ? . 2_575
H12 H20C 2.425 ? . 2_575
H12 H59 2.824 ? . 1_465
H12 H71B 3.555 ? . 1_465
H12 H71C 3.517 ? . 1_465
H13 C54 3.457 ? . 1_565
H13 C55 3.114 ? . 1_565
H13 C56 3.249 ? . 1_565
H13 C73 3.190 ? . 1_565
H13 C74 3.040 ? . 1_565
H13 C75 3.504 ? . 1_565
H13 C76 3.295 ? . 1_565
H13 H76 2.728 ? . 1_565
H14 C61 3.259 ? . 1_565
H14 C62 3.068 ? . 1_565
H14 C63 2.937 ? . 1_565
H14 C67 3.326 ? . 1_565
H14 C68 3.185 ? . 1_565
H14 C69 3.012 ? . 1_565
H14 H62 3.557 ? . 1_565
H14 H63 3.391 ? . 1_565
H14 H69 3.469 ? . 1_565
H18 H71B 3.434 ? . 1_465
H18 H71C 3.227 ? . 1_465
H20A C12 3.510 ? . 2_575
H20A H11 3.489 ? . 2_575
H20A H12 2.655 ? . 2_575
H20A H59 3.006 ? . 2_665
H20B O5 3.538 ? . 2_665
H20B C51 2.859 ? . 1_565
H20B C53 2.986 ? . 1_565
H20B H51 2.414 ? . 1_565
H20B H53 2.634 ? . 1_565
H20C O5 2.440 ? . 2_665
H20C C12 3.349 ? . 2_575
H20C C51 3.389 ? . 1_565
H20C C56 3.479 ? . 2_665
H20C C57 3.488 ? . 2_665
H20C C59 3.595 ? . 2_665
H20C C71 3.205 ? . 2_665
H20C H12 2.425 ? . 2_575
H20C H37 3.404 ? . 1_565
H20C H51 2.580 ? . 1_565
H20C H59 2.758 ? . 2_665
H20C H71B 3.520 ? . 2_665
H20C H71C 3.015 ? . 2_665
H21A C54 3.546 ? . 2_665
H21A H53 3.570 ? . 1_565
H21B C49 3.277 ? . 2_665
H21B C50 3.201 ? . 2_665
H21B C51 3.207 ? . 2_665
H21B C52 3.070 ? . 2_665
H21B C53 3.113 ? . 2_665
H21B C54 3.070 ? . 2_665
H21B H52 3.543 ? . 2_665
H21B H53 3.497 ? . 1_565
H21B H62 3.054 ? . 1_565
H21B H63 3.422 ? . 1_565
H21C C53 3.247 ? . 1_565
H21C C53 3.478 ? . 2_665
H21C C54 3.591 ? . 2_665
H21C H53 2.478 ? . 1_565
H21C H53 3.574 ? . 2_665
H21C H62 3.539 ? . 1_565
H30 C1 3.173 ? . 1_545
H30 C2 3.176 ? . 1_545
H30 C3 3.145 ? . 1_545
H30 C75 3.261 ? . 2_556
H30 C76 3.230 ? . 2_556
H30 C77 3.231 ? . 2_556
H31 H45A 3.463 ? . 2_565
H34 H63 2.878 ? . 1_565
H35 C48 3.568 ? . 2_665
H35 C49 3.343 ? . 2_665
H35 C50 3.336 ? . 2_665
H35 C63 3.255 ? . 1_565
H35 H50 3.316 ? . 2_665
H35 H62 3.165 ? . 1_565
H35 H63 2.450 ? . 1_565
H36 O1 3.216 ? . 1_545
H36 C2 3.456 ? . 1_545
H36 C3 3.155 ? . 1_545
H36 C4 2.932 ? . 1_545
H36 C5 3.156 ? . 1_545
H36 H2 3.500 ? . 1_545
H36 H44A 3.466 ? . 2_565
H37 O1 3.310 ? . 1_545
H37 H20C 3.404 ? . 1_545
H37 H71C 2.831 ? . 2_655
H40 C41 3.122 ? . 2_665
H40 H41 2.763 ? . 2_665
H41 C40 3.075 ? . 2_665
H41 C41 3.498 ? . 2_665
H41 C47 3.363 ? . 2_665
H41 C48 3.034 ? . 2_665
H41 C49 3.402 ? . 2_665
H41 C50 3.206 ? . 2_665
H41 H40 2.763 ? . 2_665
H41 H41 3.525 ? . 2_665
H41 H50 2.613 ? . 2_665
H43A O4 3.474 ? . 2_565
H43A C44 3.324 ? . 2_565
H43A C45 2.377 ? . 2_565
H43A H44A 3.515 ? . 2_565
H43A H44B 2.578 ? . 2_565
H43A H44C 3.484 ? . 2_565
H43A H45A 2.082 ? . 2_565
H43A H45B 2.950 ? . 2_565
H43A H45C 1.916 ? . 2_565
H43B O4 3.306 ? . 2_565
H43B C45 2.780 ? . 2_565
H43B H44B 3.494 ? . 2_565
H43B H45A 2.471 ? . 2_565
H43B H45C 2.389 ? . 2_565
H43B H71C 3.305 ? . 1_465
H43C C45 3.230 ? . 2_565
H43C H45A 2.503 ? . 2_565
H43C H45C 3.114 ? . 2_565
H44A C36 3.302 ? . 2_565
H44A C37 3.424 ? . 2_565
H44A H36 3.466 ? . 2_565
H44A H43A 3.515 ? . 2_565
H44A H44B 3.325 ? . 2_565
H44A H45C 2.857 ? . 2_565
H44B C43 3.418 ? . 2_565
H44B C44 3.179 ? . 2_565
H44B C45 3.295 ? . 2_565
H44B H43A 2.578 ? . 2_565
H44B H43B 3.494 ? . 2_565
H44B H44A 3.325 ? . 2_565
H44B H44B 2.303 ? . 2_565
H44B H45A 3.395 ? . 2_565
H44B H45C 2.446 ? . 2_565
H44C H43A 3.484 ? . 2_565
H45A C43 2.496 ? . 2_565
H45A H31 3.463 ? . 2_565
H45A H43A 2.082 ? . 2_565
H45A H43B 2.471 ? . 2_565
H45A H43C 2.503 ? . 2_565
H45A H44B 3.395 ? . 2_565
H45A H71C 3.367 ? . 2_655
H45B H43A 2.950 ? . 2_565
H45C O3 3.582 ? . 2_565
H45C C43 2.556 ? . 2_565
H45C C44 3.031 ? . 2_565
H45C H43A 1.916 ? . 2_565
H45C H43B 2.389 ? . 2_565
H45C H43C 3.114 ? . 2_565
H45C H44A 2.857 ? . 2_565
H45C H44B 2.446 ? . 2_565
H45C H45C 3.445 ? . 2_565
H46B C71 3.127 ? . 2_655
H46B H71A 2.507 ? . 2_655
H46B H71B 3.566 ? . 2_655
H46B H71C 2.924 ? . 2_655
H46C C71 3.279 ? . 2_655
H46C H62 3.484 ? . 2_655
H46C H71A 2.626 ? . 2_655
H46C H71C 3.085 ? . 2_655
H50 C35 3.599 ? . 2_665
H50 C41 3.260 ? . 2_665
H50 H35 3.316 ? . 2_665
H50 H41 2.613 ? . 2_665
H51 O5 2.632 ? . 2_655
H51 C20 2.911 ? . 1_545
H51 C56 3.231 ? . 2_655
H51 C57 3.470 ? . 2_655
H51 C62 3.568 ? . 2_655
H51 H20B 2.414 ? . 1_545
H51 H20C 2.580 ? . 1_545
H51 H62 2.692 ? . 2_655
H51 H71C 3.549 ? . 2_655
H52 H21B 3.543 ? . 2_665
H53 C20 3.569 ? . 1_545
H53 C21 3.311 ? . 1_545
H53 C53 2.809 ? . 2_655
H53 C54 3.242 ? . 2_655
H53 C55 3.156 ? . 2_655
H53 C56 3.586 ? . 2_655
H53 H20B 2.634 ? . 1_545
H53 H21A 3.570 ? . 1_545
H53 H21B 3.497 ? . 1_545
H53 H21C 2.478 ? . 1_545
H53 H21C 3.574 ? . 2_665
H53 H53 2.249 ? . 2_655
H58 C2 3.227 ? . 1_645
H58 C3 3.286 ? . 1_645
H58 C4 2.761 ? . 1_645
H58 C5 2.915 ? . 1_645
H58 C10 3.408 ? . 1_645
H58 C11 2.974 ? . 1_645
H58 C12 3.542 ? . 1_645
H58 H2 2.723 ? . 1_645
H58 H11 2.815 ? . 1_645
H59 C11 3.404 ? . 1_645
H59 C12 3.170 ? . 1_645
H59 C20 3.310 ? . 2_665
H59 H11 3.199 ? . 1_645
H59 H12 2.824 ? . 1_645
H59 H20A 3.006 ? . 2_665
H59 H20C 2.758 ? . 2_665
H62 C21 3.595 ? . 1_545
H62 C48 3.471 ? . 2_655
H62 C49 3.355 ? . 2_655
H62 C51 3.036 ? . 2_655
H62 H14 3.557 ? . 1_545
H62 H21B 3.054 ? . 1_545
H62 H21C 3.539 ? . 1_545
H62 H35 3.165 ? . 1_545
H62 H46C 3.484 ? . 2_655
H62 H51 2.692 ? . 2_655
H63 O2 2.997 ? . 1_545
H63 C34 3.118 ? . 1_545
H63 C35 2.902 ? . 1_545
H63 H14 3.391 ? . 1_545
H63 H21B 3.422 ? . 1_545
H63 H34 2.878 ? . 1_545
H63 H35 2.450 ? . 1_545
H64 C3 3.564 ? . 1_645
H68 C72 3.517 ? . 2_646
H68 H72B 2.697 ? . 2_646
H69 C23 3.364 ? . 1_545
H69 C24 3.527 ? . 1_545
H69 H14 3.469 ? . 1_545
H69 H72B 3.375 ? . 2_646
H71A O4 3.320 ? . 2_655
H71A C46 2.920 ? . 2_655
H71A H46B 2.507 ? . 2_655
H71A H46C 2.626 ? . 2_655
H71B H12 3.555 ? . 1_645
H71B H18 3.434 ? . 1_645
H71B H20C 3.520 ? . 2_665
H71B H46B 3.566 ? . 2_655
H71C O4 2.829 ? . 2_655
H71C C45 3.587 ? . 2_655
H71C C46 3.143 ? . 2_655
H71C C47 3.577 ? . 2_655
H71C H12 3.517 ? . 1_645
H71C H18 3.227 ? . 1_645
H71C H20C 3.015 ? . 2_665
H71C H37 2.831 ? . 2_655
H71C H43B 3.305 ? . 1_645
H71C H45A 3.367 ? . 2_655
H71C H46B 2.924 ? . 2_655
H71C H46C 3.085 ? . 2_655
H71C H51 3.549 ? . 2_655
H72A O6 3.587 ? . 2_646
H72A C72 3.276 ? . 2_646
H72A H72A 3.279 ? . 2_646
H72A H72B 2.651 ? . 2_646
H72B O6 3.422 ? . 2_646
H72B C68 3.038 ? . 2_646
H72B C69 3.411 ? . 2_646
H72B C72 3.094 ? . 2_646
H72B H68 2.697 ? . 2_646
H72B H69 3.375 ? . 2_646
H72B H72A 2.651 ? . 2_646
H72B H72B 2.904 ? . 2_646
H76 C7 3.157 ? . 1_545
H76 C13 2.783 ? . 1_545
H76 C14 3.371 ? . 1_545
H76 H7 3.312 ? . 1_545
H76 H13 2.728 ? . 1_545
_database_code_depnum_ccdc_archive 'CCDC 932804'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_General2
#TrackingRef '3b.cif'

_audit_creation_date             2013-04-03
_audit_creation_method           'by CrystalStructure 3.8'
_audit_update_record             ?


#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================


# Attachment '3c.cif'


data_3c
#TrackingRef '3c.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C150 H102 O12, 3(C4H10O)'
_chemical_formula_sum            'C162 H132 O15'
_chemical_formula_weight         2318.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   12.1369(5)
_cell_length_b                   15.7383(9)
_cell_length_c                   34.813(3)
_cell_angle_alpha                77.933(6)
_cell_angle_beta                 85.4972(19)
_cell_angle_gamma                76.973(6)
_cell_volume                     6332.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      25.5

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9848
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            57913
_diffrn_reflns_av_R_equivalents  0.1803
_diffrn_reflns_av_sigmaI/netI    0.1872
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.50
_reflns_number_total             23047
_reflns_number_gt                7407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23047
_refine_ls_number_parameters     1633
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.2749
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.3540
_refine_ls_wR_factor_gt          0.2627
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
C1 C 0.2033(7) 0.2216(5) 0.9806(2) 0.082(3) Uani 1 1 d . . .
H1 H 0.1501 0.2130 0.9639 0.099 Uiso 1 1 calc R . .
C2 C 0.2923(8) 0.2602(5) 0.9638(2) 0.083(3) Uani 1 1 d . . .
C3 C 0.3732(8) 0.2699(5) 0.9886(2) 0.081(3) Uani 1 1 d . . .
C4 C 0.3614(7) 0.2433(5) 1.0290(2) 0.080(3) Uani 1 1 d . . .
H2 H 0.4158 0.2506 1.0456 0.096 Uiso 1 1 calc R . .
C5 C 0.2696(7) 0.2058(5) 1.0457(2) 0.080(3) Uani 1 1 d . . .
C6 C 0.1895(7) 0.1948(5) 1.0214(2) 0.075(2) Uani 1 1 d . . .
C7 C 0.3041(6) 0.2871(5) 0.9228(2) 0.070(2) Uani 1 1 d . . .
C8 C 0.3172(7) 0.3115(5) 0.8885(2) 0.075(2) Uani 1 1 d . . .
C9 C 0.3348(7) 0.3393(5) 0.8441(2) 0.064(2) Uani 1 1 d . . .
C10 C 0.2630(6) 0.4298(5) 0.8291(2) 0.064(2) Uani 1 1 d . . .
C11 C 0.1676(6) 0.4658(6) 0.8511(3) 0.077(2) Uani 1 1 d . . .
H3 H 0.1468 0.4321 0.8754 0.093 Uiso 1 1 calc R . .
C12 C 0.1051(7) 0.5489(6) 0.8373(3) 0.077(2) Uani 1 1 d . . .
H4 H 0.0401 0.5719 0.8521 0.093 Uiso 1 1 calc R . .
C13 C 0.1348(6) 0.6008(5) 0.8021(3) 0.075(2) Uani 1 1 d . . .
H5 H 0.0927 0.6596 0.7933 0.090 Uiso 1 1 calc R . .
C14 C 0.2280(6) 0.5644(5) 0.7798(2) 0.063(2) Uani 1 1 d . . .
H6 H 0.2475 0.5978 0.7551 0.076 Uiso 1 1 calc R . .
C15 C 0.2912(6) 0.4809(5) 0.7934(2) 0.061(2) Uani 1 1 d . . .
C16 C 0.3935(5) 0.4409(4) 0.7699(2) 0.0535(18) Uani 1 1 d . . .
C17 C 0.4859(6) 0.3878(4) 0.79705(19) 0.0489(17) Uani 1 1 d . . .
C18 C 0.5988(6) 0.3841(4) 0.7868(2) 0.0582(19) Uani 1 1 d . . .
H7 H 0.6190 0.4182 0.7625 0.070 Uiso 1 1 calc R . .
C19 C 0.6821(7) 0.3319(4) 0.8110(2) 0.0596(19) Uani 1 1 d . . .
H8 H 0.7592 0.3292 0.8028 0.072 Uiso 1 1 calc R . .
C20 C 0.6566(7) 0.2837(5) 0.8468(2) 0.063(2) Uani 1 1 d . . .
H9 H 0.7147 0.2500 0.8640 0.075 Uiso 1 1 calc R . .
C21 C 0.5448(7) 0.2854(4) 0.8571(2) 0.062(2) Uani 1 1 d . . .
H10 H 0.5264 0.2501 0.8814 0.074 Uiso 1 1 calc R . .
C22 C 0.4587(6) 0.3365(4) 0.8337(2) 0.0519(18) Uani 1 1 d . . .
O1 O 0.3076(4) 0.2729(3) 0.82630(13) 0.0702(15) Uani 1 1 d . . .
C23 C 0.1902(6) 0.2713(5) 0.8276(2) 0.087(3) Uani 1 1 d . . .
H11 H 0.1796 0.2241 0.8147 0.130 Uiso 1 1 calc R . .
H12 H 0.1477 0.3288 0.8138 0.130 Uiso 1 1 calc R . .
H13 H 0.1627 0.2601 0.8550 0.130 Uiso 1 1 calc R . .
O2 O 0.3693(4) 0.3780(3) 0.74841(14) 0.0600(13) Uani 1 1 d . . .
C24 C 0.2795(6) 0.4122(5) 0.7221(2) 0.075(2) Uani 1 1 d . . .
H14 H 0.2690 0.3653 0.7090 0.113 Uiso 1 1 calc R . .
H15 H 0.2976 0.4618 0.7023 0.113 Uiso 1 1 calc R . .
H16 H 0.2097 0.4332 0.7366 0.113 Uiso 1 1 calc R . .
C25 C 0.4343(6) 0.5127(5) 0.7402(2) 0.061(2) Uani 1 1 d . . .
C26 C 0.4733(5) 0.5632(4) 0.7153(2) 0.0528(18) Uani 1 1 d . . .
C27 C 0.5286(6) 0.6181(4) 0.6852(2) 0.0518(18) Uani 1 1 d . . .
C28 C 0.4795(5) 0.6645(4) 0.6505(2) 0.0522(18) Uani 1 1 d . . .
H17 H 0.4034 0.6637 0.6463 0.063 Uiso 1 1 calc R . .
C29 C 0.5390(5) 0.7125(4) 0.6214(2) 0.0549(18) Uani 1 1 d . . .
H18 H 0.5035 0.7454 0.5978 0.066 Uiso 1 1 calc R . .
C30 C 0.6515(5) 0.7118(4) 0.62720(19) 0.0494(17) Uani 1 1 d . . .
C31 C 0.6976(6) 0.6689(5) 0.6628(2) 0.078(3) Uani 1 1 d . . .
H19 H 0.7724 0.6720 0.6677 0.093 Uiso 1 1 calc R . .
C32 C 0.6391(6) 0.6221(5) 0.6912(2) 0.076(2) Uani 1 1 d . . .
H20 H 0.6738 0.5920 0.7153 0.091 Uiso 1 1 calc R . .
C33 C 0.7188(5) 0.7552(4) 0.5964(2) 0.0516(18) Uani 1 1 d . . .
C34 C 0.7829(5) 0.7859(4) 0.57259(19) 0.0467(16) Uani 1 1 d . . .
C35 C 0.8714(5) 0.8198(4) 0.54532(18) 0.0428(16) Uani 1 1 d . . .
C36 C 0.9527(5) 0.7404(4) 0.53439(19) 0.0422(16) Uani 1 1 d . . .
C37 C 0.9248(5) 0.6984(4) 0.50657(19) 0.0443(16) Uani 1 1 d . . .
H21 H 0.8555 0.7226 0.4935 0.053 Uiso 1 1 calc R . .
C38 C 0.9936(5) 0.6227(4) 0.49706(19) 0.0465(16) Uani 1 1 d . . .
H22 H 0.9721 0.5944 0.4781 0.056 Uiso 1 1 calc R . .
C39 C 1.0953(5) 0.5892(4) 0.5160(2) 0.0512(18) Uani 1 1 d . . .
H23 H 1.1446 0.5374 0.5098 0.061 Uiso 1 1 calc R . .
C40 C 1.1258(5) 0.6296(4) 0.54359(18) 0.0465(16) Uani 1 1 d . . .
H24 H 1.1951 0.6049 0.5566 0.056 Uiso 1 1 calc R . .
C41 C 1.0563(5) 0.7062(4) 0.55264(17) 0.0403(15) Uani 1 1 d . . .
C42 C 1.0919(5) 0.7464(4) 0.58488(18) 0.0455(16) Uani 1 1 d . . .
C43 C 1.0301(5) 0.8415(4) 0.58365(18) 0.0422(16) Uani 1 1 d . . .
C44 C 1.0737(6) 0.8936(4) 0.60309(18) 0.0491(17) Uani 1 1 d . . .
H25 H 1.1449 0.8708 0.6150 0.059 Uiso 1 1 calc R . .
C45 C 1.0149(7) 0.9788(5) 0.6055(2) 0.065(2) Uani 1 1 d . . .
H26 H 1.0460 1.0148 0.6186 0.078 Uiso 1 1 calc R . .
C46 C 0.9096(7) 1.0111(5) 0.5884(2) 0.069(2) Uani 1 1 d . . .
H27 H 0.8676 1.0689 0.5903 0.083 Uiso 1 1 calc R . .
C47 C 0.8676(6) 0.9593(4) 0.5692(2) 0.063(2) Uani 1 1 d . . .
H28 H 0.7961 0.9816 0.5574 0.075 Uiso 1 1 calc R . .
C48 C 0.9271(5) 0.8744(4) 0.56645(18) 0.0448(16) Uani 1 1 d . . .
O3 O 0.8105(3) 0.8745(3) 0.51203(12) 0.0488(11) Uani 1 1 d . . .
C49 C 0.8811(5) 0.9125(4) 0.48191(18) 0.0546(18) Uani 1 1 d . . .
H29 H 0.8346 0.9492 0.4602 0.082 Uiso 1 1 calc R . .
H30 H 0.9359 0.8649 0.4723 0.082 Uiso 1 1 calc R . .
H31 H 0.9215 0.9495 0.4924 0.082 Uiso 1 1 calc R . .
O4 O 1.2139(3) 0.7357(3) 0.58373(11) 0.0492(11) Uani 1 1 d . . .
C50 C 1.2560(5) 0.7883(4) 0.54947(19) 0.0561(18) Uani 1 1 d . . .
H32 H 1.3386 0.7784 0.5503 0.084 Uiso 1 1 calc R . .
H33 H 1.2226 0.8514 0.5488 0.084 Uiso 1 1 calc R . .
H34 H 1.2358 0.7712 0.5259 0.084 Uiso 1 1 calc R . .
C51 C 1.0659(5) 0.6951(4) 0.6238(2) 0.0493(17) Uani 1 1 d . . .
C52 C 1.0364(5) 0.6614(4) 0.6556(2) 0.0551(19) Uani 1 1 d . . .
C53 C 0.9925(5) 0.6279(4) 0.69398(19) 0.0486(17) Uani 1 1 d . . .
C54 C 0.9403(5) 0.6866(4) 0.71816(19) 0.0504(17) Uani 1 1 d . . .
H35 H 0.9376 0.7485 0.7097 0.060 Uiso 1 1 calc R . .
C55 C 0.8923(5) 0.6555(4) 0.75452(19) 0.0541(18) Uani 1 1 d . . .
H36 H 0.8561 0.6961 0.7707 0.065 Uiso 1 1 calc R . .
C56 C 0.8973(5) 0.5664(5) 0.76692(19) 0.0538(18) Uani 1 1 d . . .
C57 C 0.9522(6) 0.5068(5) 0.7437(2) 0.064(2) Uani 1 1 d . . .
H37 H 0.9570 0.4449 0.7528 0.077 Uiso 1 1 calc R . .
C58 C 1.0001(6) 0.5372(5) 0.7074(2) 0.0590(19) Uani 1 1 d . . .
H38 H 1.0381 0.4961 0.6917 0.071 Uiso 1 1 calc R . .
C59 C 0.8498(6) 0.5335(5) 0.8048(2) 0.064(2) Uani 1 1 d . . .
C60 C 0.8098(6) 0.5080(5) 0.8365(2) 0.063(2) Uani 1 1 d . . .
C61 C 0.7557(6) 0.4827(5) 0.8750(2) 0.066(2) Uani 1 1 d . . .
C62 C 0.7937(7) 0.3866(5) 0.8933(2) 0.067(2) Uani 1 1 d . . .
C63 C 0.8964(7) 0.3359(5) 0.8826(2) 0.069(2) Uani 1 1 d . . .
H39 H 0.9430 0.3629 0.8628 0.083 Uiso 1 1 calc R . .
C64 C 0.9325(7) 0.2483(5) 0.8998(2) 0.071(2) Uani 1 1 d . . .
H40 H 1.0023 0.2154 0.8912 0.085 Uiso 1 1 calc R . .
C65 C 0.8688(7) 0.2079(5) 0.9292(2) 0.076(2) Uani 1 1 d . . .
H41 H 0.8938 0.1470 0.9410 0.091 Uiso 1 1 calc R . .
C66 C 0.7690(7) 0.2562(5) 0.9413(2) 0.070(2) Uani 1 1 d . . .
H42 H 0.7252 0.2279 0.9617 0.084 Uiso 1 1 calc R . .
C67 C 0.7289(6) 0.3460(5) 0.9246(2) 0.063(2) Uani 1 1 d . . .
C68 C 0.6204(7) 0.4020(5) 0.9367(2) 0.066(2) Uani 1 1 d . . .
C69 C 0.5606(7) 0.4687(5) 0.9034(3) 0.068(2) Uani 1 1 d . . .
C70 C 0.4474(8) 0.4958(6) 0.9006(3) 0.086(3) Uani 1 1 d . . .
H43 H 0.4021 0.4693 0.9210 0.104 Uiso 1 1 calc R . .
C71 C 0.3915(7) 0.5585(6) 0.8706(3) 0.078(3) Uani 1 1 d . . .
H44 H 0.3112 0.5758 0.8712 0.094 Uiso 1 1 calc R . .
C72 C 0.4577(7) 0.5970(5) 0.8383(3) 0.086(3) Uani 1 1 d . . .
H45 H 0.4237 0.6389 0.8165 0.103 Uiso 1 1 calc R . .
C73 C 0.5738(7) 0.5693(5) 0.8411(3) 0.072(2) Uani 1 1 d . . .
H46 H 0.6192 0.5941 0.8201 0.087 Uiso 1 1 calc R . .
C74 C 0.6291(7) 0.5083(5) 0.8720(2) 0.066(2) Uani 1 1 d . . .
O5 O 0.7988(5) 0.5277(4) 0.90249(15) 0.0849(17) Uani 1 1 d . . .
C75 C 0.7683(9) 0.6137(6) 0.8956(2) 0.105(3) Uani 1 1 d . . .
H47 H 0.8006 0.6369 0.9152 0.157 Uiso 1 1 calc R . .
H48 H 0.6856 0.6314 0.8973 0.157 Uiso 1 1 calc R . .
H49 H 0.7957 0.6380 0.8693 0.157 Uiso 1 1 calc R . .
O6 O 0.6449(7) 0.4505(6) 0.9642(2) 0.137(3) Uani 1 1 d . . .
C76 C 0.633(3) 0.4677(14) 0.9858(4) 0.51(3) Uani 1 1 d . . .
H50 H 0.7045 0.4740 0.9950 0.759 Uiso 1 1 calc R . .
H51 H 0.6016 0.4240 1.0052 0.759 Uiso 1 1 calc R . .
H52 H 0.5793 0.5253 0.9822 0.759 Uiso 1 1 calc R . .
C77 C 0.5399(7) 0.3463(5) 0.9573(2) 0.083(3) Uani 1 1 d . . .
C78 C 0.4662(8) 0.3102(5) 0.9719(2) 0.084(3) Uani 1 1 d . . .
C79 C 0.0961(7) 0.1546(5) 1.0382(2) 0.075(2) Uani 1 1 d . . .
C80 C 0.0253(7) 0.1173(5) 1.0542(2) 0.068(2) Uani 1 1 d . . .
C81 C -0.0584(6) 0.0643(5) 1.0749(2) 0.062(2) Uani 1 1 d . . .
C82 C -0.0101(7) 0.0057(4) 1.1115(2) 0.060(2) Uani 1 1 d . . .
C83 C 0.1040(6) -0.0245(5) 1.1173(2) 0.064(2) Uani 1 1 d . . .
H53 H 0.1553 -0.0033 1.0976 0.076 Uiso 1 1 calc R . .
C84 C 0.1472(7) -0.0834(5) 1.1500(3) 0.070(2) Uani 1 1 d . . .
H54 H 0.2267 -0.1021 1.1530 0.084 Uiso 1 1 calc R . .
C85 C 0.0736(7) -0.1156(5) 1.1788(2) 0.071(2) Uani 1 1 d . . .
H55 H 0.1015 -0.1564 1.2019 0.085 Uiso 1 1 calc R . .
C86 C -0.0413(7) -0.0871(5) 1.1734(2) 0.065(2) Uani 1 1 d . . .
H56 H -0.0922 -0.1086 1.1932 0.078 Uiso 1 1 calc R . .
C87 C -0.0839(6) -0.0295(5) 1.1406(2) 0.061(2) Uani 1 1 d . . .
C88 C -0.2112(6) -0.0015(5) 1.1330(2) 0.065(2) Uani 1 1 d . . .
C89 C -0.2465(7) 0.0930(5) 1.1114(2) 0.061(2) Uani 1 1 d . . .
C90 C -0.3473(8) 0.1467(6) 1.1184(3) 0.080(2) Uani 1 1 d . . .
H57 H -0.3972 0.1232 1.1380 0.096 Uiso 1 1 calc R . .
C91 C -0.3819(9) 0.2346(7) 1.0983(3) 0.098(3) Uani 1 1 d . . .
H58 H -0.4520 0.2715 1.1042 0.117 Uiso 1 1 calc R . .
C92 C -0.3056(9) 0.2645(6) 1.0687(3) 0.093(3) Uani 1 1 d . . .
H59 H -0.3245 0.3232 1.0537 0.111 Uiso 1 1 calc R . .
C93 C -0.2040(8) 0.2095(6) 1.0613(3) 0.081(2) Uani 1 1 d . . .
H60 H -0.1549 0.2319 1.0410 0.097 Uiso 1 1 calc R . .
C94 C -0.1707(7) 0.1248(5) 1.0815(2) 0.066(2) Uani 1 1 d . . .
O7 O -0.0698(4) 0.0035(3) 1.05006(16) 0.0747(15) Uani 1 1 d . . .
C95 C -0.1391(7) 0.0416(6) 1.0186(2) 0.088(3) Uani 1 1 d . . .
H61 H -0.1426 -0.0036 1.0034 0.132 Uiso 1 1 calc R . .
H62 H -0.1085 0.0896 1.0017 0.132 Uiso 1 1 calc R . .
H63 H -0.2153 0.0658 1.0283 0.132 Uiso 1 1 calc R . .
O8 O -0.2272(4) -0.0651(3) 1.11030(14) 0.0707(15) Uani 1 1 d . . .
C96 C -0.3339(6) -0.0515(6) 1.0974(2) 0.082(3) Uani 1 1 d . . .
H64 H -0.3373 -0.0965 1.0821 0.123 Uiso 1 1 calc R . .
H65 H -0.3540 0.0078 1.0808 0.123 Uiso 1 1 calc R . .
H66 H -0.3872 -0.0562 1.1200 0.123 Uiso 1 1 calc R . .
C97 C -0.2790(6) -0.0177(5) 1.1705(2) 0.070(2) Uani 1 1 d . . .
C98 C -0.3252(6) -0.0371(5) 1.2018(2) 0.064(2) Uani 1 1 d . . .
C99 C -0.3792(6) -0.0647(5) 1.2390(2) 0.0575(19) Uani 1 1 d . . .
C100 C -0.4270(6) -0.0059(5) 1.2628(2) 0.062(2) Uani 1 1 d . . .
H67 H -0.4242 0.0551 1.2546 0.075 Uiso 1 1 calc R . .
C101 C -0.4787(6) -0.0333(5) 1.2982(2) 0.061(2) Uani 1 1 d . . .
H68 H -0.5116 0.0083 1.3143 0.073 Uiso 1 1 calc R . .
C102 C -0.4826(5) -0.1219(5) 1.31021(19) 0.0529(18) Uani 1 1 d . . .
C103 C -0.4349(5) -0.1827(5) 1.28640(19) 0.0543(18) Uani 1 1 d . . .
H69 H -0.4385 -0.2436 1.2945 0.065 Uiso 1 1 calc R . .
C104 C -0.3829(5) -0.1540(5) 1.2512(2) 0.062(2) Uani 1 1 d . . .
H70 H -0.3491 -0.1953 1.2351 0.074 Uiso 1 1 calc R . .
C105 C -0.5315(5) -0.1558(4) 1.3480(2) 0.0500(17) Uani 1 1 d . . .
C106 C -0.5663(5) -0.1890(4) 1.37870(19) 0.0453(16) Uani 1 1 d . . .
C107 C -0.5947(5) -0.2414(4) 1.41731(18) 0.0444(16) Uani 1 1 d . . .
C108 C -0.5357(5) -0.3367(4) 1.41653(18) 0.0443(16) Uani 1 1 d . . .
C109 C -0.5819(5) -0.3873(4) 1.39599(18) 0.0486(16) Uani 1 1 d . . .
H71 H -0.6535 -0.3628 1.3845 0.058 Uiso 1 1 calc R . .
C110 C -0.5270(6) -0.4705(4) 1.3921(2) 0.0565(19) Uani 1 1 d . . .
H72 H -0.5605 -0.5037 1.3782 0.068 Uiso 1 1 calc R . .
C111 C -0.4223(6) -0.5070(4) 1.4084(2) 0.062(2) Uani 1 1 d . . .
H73 H -0.3829 -0.5648 1.4055 0.075 Uiso 1 1 calc R . .
C112 C -0.3761(6) -0.4586(5) 1.4287(2) 0.0593(19) Uani 1 1 d . . .
H74 H -0.3042 -0.4836 1.4399 0.071 Uiso 1 1 calc R . .
C113 C -0.4318(6) -0.3742(4) 1.43339(18) 0.0482(17) Uani 1 1 d . . .
C114 C -0.3718(5) -0.3245(4) 1.45501(18) 0.0420(15) Uani 1 1 d . . .
C115 C -0.4513(5) -0.2436(4) 1.46713(18) 0.0418(16) Uani 1 1 d . . .
C116 C -0.4167(5) -0.2044(4) 1.49551(18) 0.0482(17) Uani 1 1 d . . .
H75 H -0.3462 -0.2298 1.5077 0.058 Uiso 1 1 calc R . .
C117 C -0.4849(6) -0.1291(4) 1.5059(2) 0.0541(18) Uani 1 1 d . . .
H76 H -0.4611 -0.1032 1.5252 0.065 Uiso 1 1 calc R . .
C118 C -0.5866(6) -0.0914(4) 1.4885(2) 0.0526(18) Uani 1 1 d . . .
H77 H -0.6330 -0.0393 1.4954 0.063 Uiso 1 1 calc R . .
C119 C -0.6207(5) -0.1302(4) 1.4607(2) 0.0514(18) Uani 1 1 d . . .
H78 H -0.6914 -0.1044 1.4488 0.062 Uiso 1 1 calc R . .
C120 C -0.5539(5) -0.2064(4) 1.44964(18) 0.0423(16) Uani 1 1 d . . .
O9 O -0.7158(3) -0.2302(3) 1.41897(12) 0.0471(11) Uani 1 1 d . . .
C121 C -0.7583(5) -0.2852(4) 1.45203(18) 0.0502(17) Uani 1 1 d . . .
H79 H -0.8409 -0.2742 1.4511 0.075 Uiso 1 1 calc R . .
H80 H -0.7375 -0.2713 1.4763 0.075 Uiso 1 1 calc R . .
H81 H -0.7259 -0.3478 1.4514 0.075 Uiso 1 1 calc R . .
O10 O -0.3142(3) -0.3822(3) 1.48821(12) 0.0504(11) Uani 1 1 d . . .
C122 C -0.3873(6) -0.4193(4) 1.51828(19) 0.062(2) Uani 1 1 d . . .
H82 H -0.3419 -0.4582 1.5398 0.093 Uiso 1 1 calc R . .
H83 H -0.4303 -0.4538 1.5073 0.093 Uiso 1 1 calc R . .
H84 H -0.4398 -0.3711 1.5283 0.093 Uiso 1 1 calc R . .
C123 C -0.2814(5) -0.2920(4) 1.42814(19) 0.0455(16) Uani 1 1 d . . .
C124 C -0.2148(5) -0.2627(4) 1.40579(19) 0.0519(18) Uani 1 1 d . . .
C125 C -0.1444(5) -0.2217(4) 1.3762(2) 0.0518(18) Uani 1 1 d . . .
C126 C -0.0332(5) -0.2200(4) 1.38263(18) 0.0467(16) Uani 1 1 d . . .
H85 H 0.0002 -0.2507 1.4068 0.056 Uiso 1 1 calc R . .
C127 C 0.0288(5) -0.1743(4) 1.3542(2) 0.0523(18) Uani 1 1 d . . .
H86 H 0.1050 -0.1745 1.3589 0.063 Uiso 1 1 calc R . .
C128 C -0.0184(6) -0.1279(5) 1.3191(2) 0.0568(19) Uani 1 1 d . . .
C129 C -0.1267(6) -0.1309(6) 1.3121(2) 0.092(3) Uani 1 1 d . . .
H87 H -0.1602 -0.1001 1.2879 0.111 Uiso 1 1 calc R . .
C130 C -0.1871(6) -0.1792(6) 1.3407(2) 0.084(3) Uani 1 1 d . . .
H88 H -0.2612 -0.1827 1.3352 0.101 Uiso 1 1 calc R . .
C131 C 0.0405(6) -0.0706(4) 1.2904(2) 0.0552(19) Uani 1 1 d . . .
C132 C 0.0802(5) -0.0192(4) 1.26653(19) 0.0528(18) Uani 1 1 d . . .
C133 C 0.1326(6) 0.0464(5) 1.2382(2) 0.0558(19) Uani 1 1 d . . .
C134 C 0.0486(6) 0.1022(4) 1.20900(19) 0.0557(19) Uani 1 1 d . . .
C135 C -0.0679(7) 0.1133(4) 1.2159(2) 0.0598(19) Uani 1 1 d . . .
H89 H -0.0953 0.0812 1.2395 0.072 Uiso 1 1 calc R . .
C136 C -0.1438(7) 0.1682(5) 1.1902(2) 0.068(2) Uani 1 1 d . . .
H90 H -0.2227 0.1747 1.1959 0.082 Uiso 1 1 calc R . .
C137 C -0.1022(8) 0.2162(5) 1.1544(2) 0.071(2) Uani 1 1 d . . .
H91 H -0.1523 0.2551 1.1355 0.086 Uiso 1 1 calc R . .
C138 C 0.0121(8) 0.2035(5) 1.1486(2) 0.070(2) Uani 1 1 d . . .
H92 H 0.0399 0.2358 1.1251 0.085 Uiso 1 1 calc R . .
C139 C 0.0902(7) 0.1481(5) 1.1739(2) 0.062(2) Uani 1 1 d . . .
C140 C 0.2176(6) 0.1377(5) 1.1654(2) 0.066(2) Uani 1 1 d . . .
C141 C 0.2783(6) 0.0437(5) 1.1829(2) 0.066(2) Uani 1 1 d . . .
C142 C 0.3766(6) -0.0012(5) 1.1643(2) 0.066(2) Uani 1 1 d . . .
H93 H 0.4083 0.0293 1.1411 0.080 Uiso 1 1 calc R . .
C143 C 0.4247(6) -0.0856(5) 1.1790(2) 0.070(2) Uani 1 1 d . . .
H94 H 0.4880 -0.1151 1.1655 0.084 Uiso 1 1 calc R . .
C144 C 0.3849(6) -0.1298(5) 1.2130(2) 0.070(2) Uani 1 1 d . . .
H95 H 0.4199 -0.1898 1.2232 0.084 Uiso 1 1 calc R . .
C145 C 0.2928(6) -0.0867(5) 1.2326(2) 0.067(2) Uani 1 1 d . . .
H96 H 0.2662 -0.1173 1.2568 0.080 Uiso 1 1 calc R . .
C146 C 0.2380(6) 0.0008(5) 1.2179(2) 0.0575(19) Uani 1 1 d . . .
O11 O 0.1579(4) 0.1090(3) 1.25926(15) 0.0642(14) Uani 1 1 d . . .
C147 C 0.2363(7) 0.0730(5) 1.2894(3) 0.089(3) Uani 1 1 d . . .
H97 H 0.2479 0.1207 1.3018 0.133 Uiso 1 1 calc R . .
H98 H 0.3085 0.0447 1.2783 0.133 Uiso 1 1 calc R . .
H99 H 0.2070 0.0286 1.3092 0.133 Uiso 1 1 calc R . .
O12 O 0.2467(5) 0.2053(3) 1.18347(14) 0.0754(15) Uani 1 1 d . . .
C148 C 0.3643(7) 0.2017(5) 1.1834(2) 0.095(3) Uani 1 1 d . . .
H100 H 0.3773 0.2488 1.1958 0.143 Uiso 1 1 calc R . .
H101 H 0.3945 0.2100 1.1562 0.143 Uiso 1 1 calc R . .
H102 H 0.4024 0.1437 1.1981 0.143 Uiso 1 1 calc R . .
C149 C 0.2424(6) 0.1603(5) 1.1228(2) 0.067(2) Uani 1 1 d . . .
C150 C 0.2570(7) 0.1786(5) 1.0879(2) 0.072(2) Uani 1 1 d . . .
C151 C 0.2358(9) -0.1991(7) 0.7010(3) 0.118(4) Uani 1 1 d . . .
H103 H 0.2051 -0.1951 0.7276 0.178 Uiso 1 1 calc R . .
H104 H 0.3020 -0.2485 0.7024 0.178 Uiso 1 1 calc R . .
H105 H 0.1780 -0.2095 0.6854 0.178 Uiso 1 1 calc R . .
C152 C 0.2660(16) -0.1241(10) 0.6843(4) 0.231(10) Uani 1 1 d . . .
H106 H 0.1978 -0.0770 0.6867 0.277 Uiso 1 1 calc R . .
H107 H 0.3215 -0.1169 0.7021 0.277 Uiso 1 1 calc R . .
O13 O 0.3075(5) -0.1006(5) 0.64899(18) 0.0949(19) Uani 1 1 d . . .
C153 C 0.3375(16) -0.0298(11) 0.6296(5) 0.242(10) Uani 1 1 d . . .
H108 H 0.3882 -0.0167 0.6475 0.290 Uiso 1 1 calc R . .
H109 H 0.2676 0.0171 0.6293 0.290 Uiso 1 1 calc R . .
C154 C 0.3839(9) -0.0103(9) 0.5952(3) 0.135(4) Uani 1 1 d . . .
H110 H 0.3874 0.0528 0.5894 0.203 Uiso 1 1 calc R . .
H111 H 0.3389 -0.0219 0.5754 0.203 Uiso 1 1 calc R . .
H112 H 0.4607 -0.0469 0.5945 0.203 Uiso 1 1 calc R . .
C155 C 0.1338(8) 0.4999(6) 0.4078(3) 0.095(3) Uani 1 1 d . . .
H113 H 0.0791 0.4620 0.4163 0.142 Uiso 1 1 calc R . .
H114 H 0.1213 0.5466 0.4234 0.142 Uiso 1 1 calc R . .
H115 H 0.2108 0.4639 0.4116 0.142 Uiso 1 1 calc R . .
C156 C 0.1198(9) 0.5398(6) 0.3673(3) 0.107(3) Uani 1 1 d . . .
H116 H 0.1312 0.4923 0.3517 0.129 Uiso 1 1 calc R . .
H117 H 0.0413 0.5748 0.3636 0.129 Uiso 1 1 calc R . .
O14 O 0.1953(4) 0.5955(3) 0.35302(15) 0.0686(14) Uani 1 1 d . . .
C157 C 0.1917(10) 0.6341(7) 0.3129(3) 0.117(4) Uani 1 1 d . . .
H118 H 0.1140 0.6684 0.3069 0.140 Uiso 1 1 calc R . .
H119 H 0.2090 0.5862 0.2975 0.140 Uiso 1 1 calc R . .
C158 C 0.2706(8) 0.6929(5) 0.3004(2) 0.087(3) Uani 1 1 d . . .
H120 H 0.2626 0.7186 0.2724 0.130 Uiso 1 1 calc R . .
H121 H 0.3482 0.6589 0.3051 0.130 Uiso 1 1 calc R . .
H122 H 0.2540 0.7408 0.3155 0.130 Uiso 1 1 calc R . .
C159 C -0.410(2) 0.0837(17) 0.9509(11) 0.107(7) Uani 0.50 1 d PU A -1
H123 H -0.3580 0.0726 0.9286 0.160 Uiso 0.50 1 calc PR A -1
H124 H -0.3730 0.1070 0.9693 0.160 Uiso 0.50 1 calc PR A -1
H125 H -0.4783 0.1273 0.9413 0.160 Uiso 0.50 1 calc PR A -1
C160 C -0.4387(19) 0.0060(15) 0.9697(7) 0.107(6) Uani 0.50 1 d PU A -1
H126 H -0.4753 -0.0149 0.9501 0.129 Uiso 0.50 1 calc PR A -1
H127 H -0.3669 -0.0378 0.9761 0.129 Uiso 0.50 1 calc PR A -1
O15 O -0.5000 0.0000 1.0000 0.093(3) Uani 1 2 d S . .
C161 C -0.5543(17) -0.0670(14) 1.0195(7) 0.098(6) Uani 0.50 1 d PU A -1
H128 H -0.4949 -0.1208 1.0283 0.118 Uiso 0.50 1 calc PR A -1
H129 H -0.5986 -0.0813 0.9999 0.118 Uiso 0.50 1 calc PR A -1
C162 C -0.631(2) -0.0522(17) 1.0538(10) 0.098(7) Uani 0.50 1 d PU A -1
H130 H -0.6610 -0.1055 1.0643 0.146 Uiso 0.50 1 calc PR A -1
H131 H -0.6935 -0.0015 1.0457 0.146 Uiso 0.50 1 calc PR A -1
H132 H -0.5889 -0.0397 1.0741 0.146 Uiso 0.50 1 calc PR A -1
C163 C 0.968(2) 0.3895(13) 1.0520(6) 0.174(11) Uani 0.50 1 d PDU B -1
H133 H 0.9335 0.3400 1.0652 0.261 Uiso 0.50 1 calc PR B -1
H134 H 0.9414 0.4402 1.0651 0.261 Uiso 0.50 1 calc PR B -1
H135 H 1.0505 0.3710 1.0533 0.261 Uiso 0.50 1 calc PR B -1
C164 C 0.932(2) 0.4184(14) 1.0064(6) 0.184(11) Uani 0.50 1 d PDU B -1
H136 H 0.8498 0.4388 1.0030 0.221 Uiso 0.50 1 calc PR B -1
H137 H 0.9649 0.3727 0.9906 0.221 Uiso 0.50 1 calc PR B -1
O16 O 1.0000 0.5000 1.0000 0.308(12) Uani 1 2 d S . .
C165 C 1.068(2) 0.570(2) 0.9586(11) 0.196(11) Uani 0.50 1 d PU B -1
H138 H 1.0354 0.5772 0.9326 0.236 Uiso 0.50 1 calc PR B -1
H139 H 1.0739 0.6285 0.9640 0.236 Uiso 0.50 1 calc PR B -1
C166 C 1.1991(15) 0.4811(12) 0.9681(7) 0.169(10) Uani 0.50 1 d PU B -1
H140 H 1.2413 0.4756 0.9433 0.253 Uiso 0.50 1 calc PR B -1
H141 H 1.1784 0.4244 0.9800 0.253 Uiso 0.50 1 calc PR B -1
H142 H 1.2463 0.4965 0.9861 0.253 Uiso 0.50 1 calc PR B -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.117(7) 0.097(6) 0.056(5) -0.029(4) 0.031(5) -0.068(6)
C2 0.128(7) 0.099(6) 0.041(5) -0.022(4) 0.041(5) -0.070(6)
C3 0.125(7) 0.094(6) 0.048(5) -0.024(4) 0.034(5) -0.077(6)
C4 0.104(6) 0.100(6) 0.058(5) -0.030(4) 0.034(5) -0.067(5)
C5 0.114(7) 0.091(6) 0.060(5) -0.034(4) 0.040(5) -0.072(5)
C6 0.097(6) 0.085(6) 0.059(5) -0.023(4) 0.032(5) -0.058(5)
C7 0.087(6) 0.082(5) 0.054(5) -0.022(4) 0.031(4) -0.047(5)
C8 0.107(6) 0.076(5) 0.061(6) -0.032(4) 0.039(5) -0.057(5)
C9 0.089(6) 0.057(5) 0.059(5) -0.025(4) 0.021(4) -0.038(4)
C10 0.067(5) 0.071(5) 0.068(5) -0.034(4) 0.037(4) -0.036(4)
C11 0.065(5) 0.085(6) 0.101(7) -0.050(5) 0.028(5) -0.036(5)
C12 0.056(5) 0.096(7) 0.093(7) -0.042(5) 0.033(5) -0.034(5)
C13 0.053(5) 0.078(5) 0.109(7) -0.051(5) 0.001(5) -0.016(4)
C14 0.051(5) 0.072(5) 0.076(6) -0.030(4) 0.019(4) -0.026(4)
C15 0.055(5) 0.064(5) 0.077(6) -0.032(4) 0.020(4) -0.027(4)
C16 0.050(4) 0.063(4) 0.053(5) -0.020(4) 0.019(4) -0.023(4)
C17 0.061(5) 0.044(4) 0.045(4) -0.013(3) 0.008(4) -0.019(3)
C18 0.068(5) 0.059(4) 0.047(5) -0.013(4) 0.015(4) -0.017(4)
C19 0.077(5) 0.057(4) 0.045(5) -0.015(4) 0.005(4) -0.013(4)
C20 0.083(6) 0.061(5) 0.046(5) -0.018(4) -0.007(4) -0.009(4)
C21 0.082(6) 0.047(4) 0.057(5) -0.009(4) 0.004(4) -0.019(4)
C22 0.061(5) 0.056(4) 0.045(4) -0.019(3) 0.015(4) -0.023(4)
O1 0.098(4) 0.077(3) 0.056(3) -0.035(3) 0.036(3) -0.055(3)
C23 0.077(6) 0.107(7) 0.101(7) -0.050(5) 0.022(5) -0.054(5)
O2 0.053(3) 0.067(3) 0.069(4) -0.028(3) 0.017(3) -0.024(2)
C24 0.060(5) 0.094(6) 0.086(6) -0.040(5) 0.007(5) -0.027(5)
C25 0.054(5) 0.063(5) 0.067(5) -0.012(4) 0.014(4) -0.020(4)
C26 0.053(4) 0.056(4) 0.053(5) -0.016(3) 0.009(4) -0.018(4)
C27 0.051(4) 0.055(4) 0.051(5) -0.006(3) 0.008(4) -0.023(4)
C28 0.043(4) 0.065(4) 0.052(5) -0.011(4) 0.005(3) -0.023(4)
C29 0.048(4) 0.069(5) 0.046(4) -0.011(4) 0.007(3) -0.014(4)
C30 0.043(4) 0.059(4) 0.046(4) -0.012(3) 0.013(3) -0.016(3)
C31 0.045(4) 0.119(7) 0.062(5) 0.023(5) -0.010(4) -0.035(4)
C32 0.059(5) 0.105(6) 0.057(5) 0.019(4) -0.001(4) -0.032(5)
C33 0.044(4) 0.052(4) 0.057(5) -0.005(3) 0.010(3) -0.016(3)
C34 0.036(4) 0.046(4) 0.057(5) -0.012(3) -0.003(3) -0.004(3)
C35 0.041(4) 0.042(4) 0.046(4) -0.005(3) 0.007(3) -0.015(3)
C36 0.038(4) 0.036(4) 0.049(4) -0.002(3) 0.009(3) -0.011(3)
C37 0.040(4) 0.045(4) 0.050(4) -0.010(3) 0.003(3) -0.016(3)
C38 0.046(4) 0.048(4) 0.053(4) -0.018(3) 0.009(3) -0.021(3)
C39 0.044(4) 0.047(4) 0.060(5) -0.012(3) 0.016(4) -0.010(3)
C40 0.051(4) 0.052(4) 0.037(4) -0.010(3) 0.003(3) -0.012(3)
C41 0.045(4) 0.038(4) 0.039(4) -0.007(3) 0.010(3) -0.015(3)
C42 0.042(4) 0.055(4) 0.040(4) -0.008(3) 0.007(3) -0.014(3)
C43 0.043(4) 0.044(4) 0.041(4) -0.013(3) 0.013(3) -0.014(3)
C44 0.052(4) 0.054(4) 0.038(4) -0.003(3) -0.002(3) -0.012(3)
C45 0.088(6) 0.049(5) 0.061(5) -0.011(4) 0.006(4) -0.022(4)
C46 0.072(6) 0.055(5) 0.075(6) -0.016(4) 0.001(5) -0.001(4)
C47 0.073(5) 0.048(4) 0.074(6) -0.024(4) -0.006(4) -0.014(4)
C48 0.051(4) 0.041(4) 0.042(4) -0.005(3) 0.011(3) -0.016(3)
O3 0.042(3) 0.054(3) 0.045(3) 0.004(2) -0.002(2) -0.011(2)
C49 0.065(5) 0.048(4) 0.047(4) 0.000(3) 0.007(4) -0.016(4)
O4 0.046(3) 0.068(3) 0.034(3) -0.007(2) 0.007(2) -0.020(2)
C50 0.051(4) 0.069(5) 0.048(4) -0.014(4) 0.010(3) -0.015(4)
C51 0.051(4) 0.045(4) 0.047(5) -0.007(3) -0.004(3) -0.002(3)
C52 0.050(4) 0.063(5) 0.044(5) 0.003(4) 0.007(3) -0.012(4)
C53 0.039(4) 0.057(4) 0.047(4) -0.012(3) 0.005(3) -0.006(3)
C54 0.049(4) 0.047(4) 0.050(5) -0.003(3) 0.000(3) -0.009(3)
C55 0.046(4) 0.065(5) 0.052(5) -0.013(4) 0.009(3) -0.015(4)
C56 0.053(4) 0.066(5) 0.044(4) -0.002(4) 0.008(3) -0.027(4)
C57 0.080(5) 0.063(5) 0.056(5) -0.013(4) 0.008(4) -0.030(4)
C58 0.061(5) 0.060(5) 0.049(5) -0.003(4) 0.009(4) -0.008(4)
C59 0.069(5) 0.070(5) 0.057(5) -0.012(4) 0.015(4) -0.033(4)
C60 0.071(5) 0.067(5) 0.055(5) -0.013(4) 0.020(4) -0.031(4)
C61 0.082(6) 0.075(5) 0.060(5) -0.031(4) 0.031(4) -0.050(5)
C62 0.092(6) 0.073(5) 0.048(5) -0.016(4) 0.014(4) -0.045(5)
C63 0.096(6) 0.084(6) 0.045(5) -0.022(4) 0.017(4) -0.050(5)
C64 0.093(6) 0.081(6) 0.044(5) -0.009(4) 0.016(4) -0.037(5)
C65 0.099(7) 0.070(5) 0.063(6) -0.021(4) 0.007(5) -0.023(5)
C66 0.107(7) 0.067(5) 0.044(5) -0.005(4) 0.012(4) -0.045(5)
C67 0.080(5) 0.074(5) 0.046(5) -0.031(4) 0.020(4) -0.032(4)
C68 0.081(6) 0.069(5) 0.059(5) -0.016(4) 0.015(4) -0.043(5)
C69 0.065(5) 0.060(5) 0.094(7) -0.041(5) 0.020(5) -0.032(4)
C70 0.079(7) 0.076(6) 0.125(9) -0.051(6) 0.024(6) -0.040(5)
C71 0.060(5) 0.071(6) 0.117(8) -0.052(5) 0.018(5) -0.017(5)
C72 0.078(6) 0.060(5) 0.130(8) -0.036(5) 0.020(6) -0.026(5)
C73 0.061(6) 0.061(5) 0.104(7) -0.033(5) 0.023(5) -0.024(4)
C74 0.083(6) 0.054(5) 0.071(6) -0.030(4) 0.030(5) -0.032(5)
O5 0.134(5) 0.062(3) 0.069(4) -0.021(3) 0.034(3) -0.048(4)
C75 0.156(9) 0.099(7) 0.066(6) -0.012(5) 0.011(6) -0.051(7)
O6 0.179(7) 0.209(8) 0.101(6) -0.113(6) 0.078(5) -0.152(6)
C76 1.27(9) 0.39(3) 0.062(11) -0.052(14) 0.03(2) -0.61(5)
C77 0.113(7) 0.092(6) 0.063(5) -0.031(4) 0.038(5) -0.062(6)
C78 0.128(7) 0.097(6) 0.054(5) -0.037(4) 0.042(5) -0.075(6)
C79 0.100(6) 0.085(6) 0.053(5) -0.016(4) 0.028(4) -0.055(5)
C80 0.095(6) 0.071(5) 0.053(5) -0.022(4) 0.029(4) -0.050(5)
C81 0.063(5) 0.070(5) 0.065(6) -0.031(4) 0.014(4) -0.028(4)
C82 0.072(6) 0.050(4) 0.065(5) -0.014(4) 0.012(4) -0.026(4)
C83 0.048(5) 0.067(5) 0.080(6) -0.026(4) 0.018(4) -0.016(4)
C84 0.062(5) 0.055(5) 0.098(7) -0.017(4) 0.001(5) -0.020(4)
C85 0.067(6) 0.057(5) 0.096(7) -0.015(4) 0.010(5) -0.034(4)
C86 0.073(6) 0.054(5) 0.074(6) -0.008(4) 0.014(4) -0.034(4)
C87 0.059(5) 0.067(5) 0.063(5) -0.014(4) 0.020(4) -0.030(4)
C88 0.079(6) 0.070(5) 0.057(5) -0.029(4) 0.026(4) -0.034(4)
C89 0.071(5) 0.060(5) 0.059(5) -0.023(4) 0.014(4) -0.022(4)
C90 0.085(7) 0.084(6) 0.082(7) -0.025(5) 0.002(5) -0.033(5)
C91 0.117(8) 0.102(8) 0.095(8) -0.056(6) -0.002(6) -0.033(7)
C92 0.095(7) 0.063(6) 0.119(9) 0.005(5) -0.032(6) -0.025(6)
C93 0.087(7) 0.072(6) 0.088(7) -0.019(5) 0.007(5) -0.024(5)
C94 0.079(6) 0.057(5) 0.067(5) -0.001(4) 0.002(4) -0.036(4)
O7 0.087(4) 0.081(4) 0.065(4) -0.017(3) 0.022(3) -0.043(3)
C95 0.104(7) 0.100(6) 0.063(6) 0.014(5) -0.027(5) -0.047(5)
O8 0.071(4) 0.097(4) 0.057(3) -0.021(3) 0.015(3) -0.044(3)
C96 0.048(5) 0.150(8) 0.052(5) -0.025(5) 0.002(4) -0.025(5)
C97 0.072(5) 0.099(6) 0.050(5) -0.019(4) 0.019(4) -0.047(5)
C98 0.052(4) 0.084(5) 0.063(5) -0.019(4) 0.016(4) -0.031(4)
C99 0.055(5) 0.078(5) 0.043(4) -0.007(4) 0.012(3) -0.030(4)
C100 0.072(5) 0.065(5) 0.052(5) -0.006(4) 0.014(4) -0.028(4)
C101 0.065(5) 0.070(5) 0.044(5) -0.005(4) 0.012(4) -0.016(4)
C102 0.042(4) 0.067(5) 0.043(4) -0.002(4) 0.009(3) -0.011(4)
C103 0.051(4) 0.066(5) 0.049(5) -0.015(4) 0.011(3) -0.019(4)
C104 0.060(5) 0.083(5) 0.050(5) -0.021(4) 0.026(4) -0.032(4)
C105 0.050(4) 0.058(4) 0.042(4) -0.011(3) 0.003(3) -0.014(3)
C106 0.043(4) 0.051(4) 0.038(4) 0.000(3) -0.003(3) -0.010(3)
C107 0.039(4) 0.046(4) 0.047(4) -0.008(3) 0.006(3) -0.010(3)
C108 0.041(4) 0.057(4) 0.036(4) -0.005(3) 0.012(3) -0.022(3)
C109 0.048(4) 0.059(4) 0.041(4) -0.015(3) 0.003(3) -0.015(4)
C110 0.060(5) 0.053(4) 0.065(5) -0.022(4) 0.010(4) -0.024(4)
C111 0.060(5) 0.042(4) 0.084(6) -0.020(4) 0.004(4) -0.006(4)
C112 0.056(5) 0.056(5) 0.068(5) -0.014(4) -0.005(4) -0.012(4)
C113 0.052(4) 0.052(4) 0.043(4) -0.010(3) 0.013(3) -0.021(4)
C114 0.038(4) 0.049(4) 0.041(4) -0.011(3) 0.007(3) -0.013(3)
C115 0.036(4) 0.044(4) 0.046(4) -0.009(3) 0.015(3) -0.016(3)
C116 0.049(4) 0.061(4) 0.041(4) -0.010(3) 0.007(3) -0.025(4)
C117 0.060(5) 0.058(4) 0.053(5) -0.017(4) 0.015(4) -0.030(4)
C118 0.050(5) 0.049(4) 0.062(5) -0.015(4) 0.006(4) -0.017(4)
C119 0.045(4) 0.047(4) 0.059(5) -0.008(3) 0.006(3) -0.008(3)
C120 0.040(4) 0.046(4) 0.040(4) -0.005(3) 0.007(3) -0.012(3)
O9 0.034(2) 0.061(3) 0.043(3) -0.004(2) 0.0051(19) -0.010(2)
C121 0.044(4) 0.064(4) 0.043(4) -0.009(3) 0.003(3) -0.016(3)
O10 0.041(3) 0.058(3) 0.045(3) 0.000(2) 0.001(2) -0.006(2)
C122 0.063(5) 0.071(5) 0.047(5) 0.006(4) 0.008(4) -0.023(4)
C123 0.042(4) 0.046(4) 0.048(4) -0.011(3) 0.007(3) -0.011(3)
C124 0.043(4) 0.067(5) 0.044(4) -0.009(3) 0.004(3) -0.012(4)
C125 0.042(4) 0.071(5) 0.042(4) -0.004(4) 0.006(3) -0.021(4)
C126 0.042(4) 0.056(4) 0.041(4) -0.004(3) 0.004(3) -0.017(3)
C127 0.041(4) 0.068(5) 0.052(5) -0.018(4) 0.007(3) -0.019(4)
C128 0.052(5) 0.066(5) 0.051(5) -0.008(4) 0.013(4) -0.019(4)
C129 0.054(5) 0.145(8) 0.066(6) 0.037(5) -0.008(4) -0.047(5)
C130 0.046(5) 0.136(8) 0.068(6) 0.006(5) 0.000(4) -0.039(5)
C131 0.057(4) 0.062(4) 0.048(5) -0.010(4) 0.015(4) -0.021(4)
C132 0.051(4) 0.063(4) 0.046(4) -0.017(3) 0.015(3) -0.016(4)
C133 0.064(5) 0.060(4) 0.051(5) -0.016(4) 0.018(4) -0.031(4)
C134 0.076(5) 0.059(4) 0.036(4) -0.012(3) 0.022(4) -0.028(4)
C135 0.074(6) 0.053(4) 0.052(5) -0.013(4) 0.011(4) -0.015(4)
C136 0.076(6) 0.064(5) 0.068(6) -0.029(4) 0.016(5) -0.012(4)
C137 0.116(7) 0.050(4) 0.045(5) -0.009(4) -0.010(5) -0.006(5)
C138 0.091(7) 0.067(5) 0.060(6) -0.028(4) 0.033(5) -0.028(5)
C139 0.095(6) 0.044(4) 0.051(5) -0.015(3) 0.017(4) -0.024(4)
C140 0.084(6) 0.084(6) 0.044(4) -0.027(4) 0.043(4) -0.047(5)
C141 0.075(5) 0.053(5) 0.084(6) -0.022(4) 0.015(4) -0.037(4)
C142 0.066(5) 0.077(6) 0.069(5) -0.026(4) 0.038(4) -0.047(5)
C143 0.063(5) 0.058(5) 0.100(7) -0.027(4) 0.014(5) -0.029(4)
C144 0.050(5) 0.077(5) 0.095(7) -0.034(5) 0.019(4) -0.031(4)
C145 0.067(5) 0.065(5) 0.081(6) -0.032(4) 0.021(4) -0.032(4)
C146 0.059(5) 0.063(5) 0.060(5) -0.018(4) 0.025(4) -0.034(4)
O11 0.076(4) 0.061(3) 0.065(4) -0.025(3) 0.025(3) -0.029(3)
C147 0.071(6) 0.093(6) 0.109(8) -0.032(6) -0.017(5) -0.015(5)
O12 0.104(4) 0.078(3) 0.063(4) -0.033(3) 0.032(3) -0.053(3)
C148 0.116(8) 0.096(6) 0.099(7) -0.045(5) 0.051(6) -0.070(6)
C149 0.089(6) 0.067(5) 0.058(5) -0.022(4) 0.031(4) -0.045(4)
C150 0.093(6) 0.082(5) 0.055(5) -0.022(4) 0.022(5) -0.047(5)
C151 0.147(9) 0.120(8) 0.057(6) -0.013(6) 0.016(6) 0.025(7)
C152 0.44(3) 0.241(17) 0.101(11) -0.023(11) -0.005(14) -0.26(2)
O13 0.079(4) 0.148(6) 0.061(4) -0.036(4) 0.010(3) -0.020(4)
C153 0.41(3) 0.268(19) 0.152(14) -0.063(13) 0.032(16) -0.29(2)
C154 0.118(8) 0.230(13) 0.089(8) -0.070(9) 0.045(7) -0.083(9)
C155 0.113(7) 0.101(7) 0.081(7) -0.022(5) 0.035(6) -0.055(6)
C156 0.123(8) 0.103(7) 0.113(9) -0.023(6) -0.002(7) -0.058(7)
O14 0.072(3) 0.079(3) 0.058(4) -0.016(3) 0.000(3) -0.022(3)
C157 0.179(11) 0.110(8) 0.071(7) -0.019(6) -0.025(7) -0.045(8)
C158 0.126(8) 0.085(6) 0.049(5) -0.015(4) 0.010(5) -0.027(6)
C159 0.122(16) 0.102(15) 0.113(15) -0.031(13) 0.041(13) -0.065(12)
C160 0.121(15) 0.105(14) 0.110(15) -0.030(13) 0.040(12) -0.060(12)
O15 0.122(7) 0.085(6) 0.087(7) -0.020(5) 0.014(6) -0.058(6)
C161 0.107(13) 0.085(13) 0.109(15) -0.033(11) 0.048(11) -0.039(10)
C162 0.103(14) 0.088(14) 0.114(15) -0.039(11) 0.039(12) -0.041(11)
C163 0.22(2) 0.092(12) 0.211(19) 0.112(13) -0.188(17) -0.110(14)
C164 0.210(19) 0.108(12) 0.232(19) 0.131(14) -0.183(18) -0.124(13)
O16 0.221(16) 0.189(14) 0.53(3) 0.038(18) -0.198(19) -0.109(13)
C165 0.141(15) 0.127(14) 0.30(3) 0.087(17) -0.115(17) -0.059(12)
C166 0.103(13) 0.103(12) 0.28(3) 0.111(15) -0.125(15) -0.082(10)

_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
C1 C2 1.388(9) . ?
C1 C6 1.405(10) . ?
C1 H1 0.9500 . ?
C2 C7 1.405(10) . ?
C2 C3 1.410(11) . ?
C3 C4 1.389(10) . ?
C3 C78 1.442(10) . ?
C4 C5 1.408(9) . ?
C4 H2 0.9500 . ?
C5 C6 1.398(11) . ?
C5 C150 1.448(10) . ?
C6 C79 1.446(9) . ?
C7 C8 1.185(9) . ?
C8 C9 1.530(10) . ?
C9 O1 1.429(8) . ?
C9 C10 1.503(10) . ?
C9 C22 1.511(9) . ?
C10 C15 1.396(10) . ?
C10 C11 1.412(9) . ?
C11 C12 1.365(10) . ?
C11 H3 0.9500 . ?
C12 C13 1.397(11) . ?
C12 H4 0.9500 . ?
C13 C14 1.402(9) . ?
C13 H5 0.9500 . ?
C14 C15 1.373(9) . ?
C14 H6 0.9500 . ?
C15 C16 1.519(9) . ?
C16 O2 1.451(8) . ?
C16 C17 1.503(9) . ?
C16 C25 1.508(9) . ?
C17 C18 1.380(9) . ?
C17 C22 1.419(8) . ?
C18 C19 1.371(9) . ?
C18 H7 0.9500 . ?
C19 C20 1.370(9) . ?
C19 H8 0.9500 . ?
C20 C21 1.372(9) . ?
C20 H9 0.9500 . ?
C21 C22 1.373(9) . ?
C21 H10 0.9500 . ?
O1 C23 1.428(8) . ?
C23 H11 0.9800 . ?
C23 H12 0.9800 . ?
C23 H13 0.9800 . ?
O2 C24 1.417(8) . ?
C24 H14 0.9800 . ?
C24 H15 0.9800 . ?
C24 H16 0.9800 . ?
C25 C26 1.194(8) . ?
C26 C27 1.437(9) . ?
C27 C28 1.378(9) . ?
C27 C32 1.391(9) . ?
C28 C29 1.389(8) . ?
C28 H17 0.9500 . ?
C29 C30 1.393(8) . ?
C29 H18 0.9500 . ?
C30 C31 1.377(9) . ?
C30 C33 1.445(8) . ?
C31 C32 1.358(9) . ?
C31 H19 0.9500 . ?
C32 H20 0.9500 . ?
C33 C34 1.195(8) . ?
C34 C35 1.493(8) . ?
C35 O3 1.435(7) . ?
C35 C36 1.505(8) . ?
C35 C48 1.529(9) . ?
C36 C37 1.382(8) . ?
C36 C41 1.398(8) . ?
C37 C38 1.378(8) . ?
C37 H21 0.9500 . ?
C38 C39 1.388(8) . ?
C38 H22 0.9500 . ?
C39 C40 1.371(9) . ?
C39 H23 0.9500 . ?
C40 C41 1.387(8) . ?
C40 H24 0.9500 . ?
C41 C42 1.530(9) . ?
C42 O4 1.451(7) . ?
C42 C51 1.476(9) . ?
C42 C43 1.510(8) . ?
C43 C48 1.373(8) . ?
C43 C44 1.376(9) . ?
C44 C45 1.387(9) . ?
C44 H25 0.9500 . ?
C45 C46 1.395(10) . ?
C45 H26 0.9500 . ?
C46 C47 1.359(10) . ?
C46 H27 0.9500 . ?
C47 C48 1.387(9) . ?
C47 H28 0.9500 . ?
O3 C49 1.420(6) . ?
C49 H29 0.9800 . ?
C49 H30 0.9800 . ?
C49 H31 0.9800 . ?
O4 C50 1.432(7) . ?
C50 H32 0.9800 . ?
C50 H33 0.9800 . ?
C50 H34 0.9800 . ?
C51 C52 1.188(8) . ?
C52 C53 1.438(9) . ?
C53 C58 1.390(8) . ?
C53 C54 1.394(9) . ?
C54 C55 1.391(8) . ?
C54 H35 0.9500 . ?
C55 C56 1.367(8) . ?
C55 H36 0.9500 . ?
C56 C57 1.388(9) . ?
C56 C59 1.439(9) . ?
C57 C58 1.387(9) . ?
C57 H37 0.9500 . ?
C58 H38 0.9500 . ?
C59 C60 1.196(9) . ?
C60 C61 1.465(9) . ?
C61 O5 1.489(9) . ?
C61 C62 1.494(10) . ?
C61 C74 1.504(10) . ?
C62 C63 1.390(10) . ?
C62 C67 1.420(9) . ?
C63 C64 1.369(10) . ?
C63 H39 0.9500 . ?
C64 C65 1.370(9) . ?
C64 H40 0.9500 . ?
C65 C66 1.364(10) . ?
C65 H41 0.9500 . ?
C66 C67 1.401(10) . ?
C66 H42 0.9500 . ?
C67 C68 1.494(10) . ?
C68 O6 1.428(9) . ?
C68 C77 1.500(9) . ?
C68 C69 1.501(11) . ?
C69 C70 1.349(11) . ?
C69 C74 1.443(10) . ?
C70 C71 1.380(11) . ?
C70 H43 0.9500 . ?
C71 C72 1.437(11) . ?
C71 H44 0.9500 . ?
C72 C73 1.383(10) . ?
C72 H45 0.9500 . ?
C73 C74 1.386(10) . ?
C73 H46 0.9500 . ?
O5 C75 1.296(9) . ?
C75 H47 0.9800 . ?
C75 H48 0.9800 . ?
C75 H49 0.9800 . ?
O6 C76 0.844(15) . ?
C76 H50 0.9800 . ?
C76 H51 0.9800 . ?
C76 H52 0.9800 . ?
C77 C78 1.191(9) . ?
C79 C80 1.186(8) . ?
C80 C81 1.504(9) . ?
C81 O7 1.452(8) . ?
C81 C82 1.485(10) . ?
C81 C94 1.508(10) . ?
C82 C83 1.375(9) . ?
C82 C87 1.407(9) . ?
C83 C84 1.366(10) . ?
C83 H53 0.9500 . ?
C84 C85 1.382(9) . ?
C84 H54 0.9500 . ?
C85 C86 1.381(9) . ?
C85 H55 0.9500 . ?
C86 C87 1.356(9) . ?
C86 H56 0.9500 . ?
C87 C88 1.536(10) . ?
C88 O8 1.451(8) . ?
C88 C97 1.494(9) . ?
C88 C89 1.502(10) . ?
C89 C90 1.357(10) . ?
C89 C94 1.422(9) . ?
C90 C91 1.400(11) . ?
C90 H57 0.9500 . ?
C91 C92 1.408(12) . ?
C91 H58 0.9500 . ?
C92 C93 1.378(11) . ?
C92 H59 0.9500 . ?
C93 C94 1.358(10) . ?
C93 H60 0.9500 . ?
O7 C95 1.382(8) . ?
C95 H61 0.9800 . ?
C95 H62 0.9800 . ?
C95 H63 0.9800 . ?
O8 C96 1.360(8) . ?
C96 H64 0.9800 . ?
C96 H65 0.9800 . ?
C96 H66 0.9800 . ?
C97 C98 1.199(9) . ?
C98 C99 1.434(9) . ?
C99 C100 1.372(9) . ?
C99 C104 1.391(9) . ?
C100 C101 1.369(9) . ?
C100 H67 0.9500 . ?
C101 C102 1.381(9) . ?
C101 H68 0.9500 . ?
C102 C103 1.394(9) . ?
C102 C105 1.447(9) . ?
C103 C104 1.370(8) . ?
C103 H69 0.9500 . ?
C104 H70 0.9500 . ?
C105 C106 1.179(8) . ?
C106 C107 1.482(8) . ?
C107 O9 1.439(7) . ?
C107 C120 1.512(9) . ?
C107 C108 1.514(8) . ?
C108 C113 1.386(8) . ?
C108 C109 1.400(9) . ?
C109 C110 1.358(8) . ?
C109 H71 0.9500 . ?
C110 C111 1.384(9) . ?
C110 H72 0.9500 . ?
C111 C112 1.369(9) . ?
C111 H73 0.9500 . ?
C112 C113 1.385(9) . ?
C112 H74 0.9500 . ?
C113 C114 1.516(9) . ?
C114 O10 1.432(7) . ?
C114 C123 1.494(8) . ?
C114 C115 1.529(8) . ?
C115 C120 1.381(8) . ?
C115 C116 1.402(8) . ?
C116 C117 1.383(9) . ?
C116 H75 0.9500 . ?
C117 C118 1.371(9) . ?
C117 H76 0.9500 . ?
C118 C119 1.379(9) . ?
C118 H77 0.9500 . ?
C119 C120 1.396(8) . ?
C119 H78 0.9500 . ?
O9 C121 1.425(6) . ?
C121 H79 0.9800 . ?
C121 H80 0.9800 . ?
C121 H81 0.9800 . ?
O10 C122 1.434(7) . ?
C122 H82 0.9800 . ?
C122 H83 0.9800 . ?
C122 H84 0.9800 . ?
C123 C124 1.179(8) . ?
C124 C125 1.429(8) . ?
C125 C130 1.357(9) . ?
C125 C126 1.392(8) . ?
C126 C127 1.375(8) . ?
C126 H85 0.9500 . ?
C127 C128 1.380(9) . ?
C127 H86 0.9500 . ?
C128 C129 1.368(9) . ?
C128 C131 1.458(9) . ?
C129 C130 1.389(9) . ?
C129 H87 0.9500 . ?
C130 H88 0.9500 . ?
C131 C132 1.187(8) . ?
C132 C133 1.488(9) . ?
C133 O11 1.440(8) . ?
C133 C134 1.493(9) . ?
C133 C146 1.520(9) . ?
C134 C135 1.393(9) . ?
C134 C139 1.404(9) . ?
C135 C136 1.356(9) . ?
C135 H89 0.9500 . ?
C136 C137 1.437(10) . ?
C136 H90 0.9500 . ?
C137 C138 1.361(10) . ?
C137 H91 0.9500 . ?
C138 C139 1.369(10) . ?
C138 H92 0.9500 . ?
C139 C140 1.529(10) . ?
C140 O12 1.461(8) . ?
C140 C149 1.477(9) . ?
C140 C141 1.517(10) . ?
C141 C146 1.375(9) . ?
C141 C142 1.426(9) . ?
C142 C143 1.334(9) . ?
C142 H93 0.9500 . ?
C143 C144 1.354(10) . ?
C143 H94 0.9500 . ?
C144 C145 1.382(9) . ?
C144 H95 0.9500 . ?
C145 C146 1.395(9) . ?
C145 H96 0.9500 . ?
O11 C147 1.413(8) . ?
C147 H97 0.9800 . ?
C147 H98 0.9800 . ?
C147 H99 0.9800 . ?
O12 C148 1.415(9) . ?
C148 H100 0.9800 . ?
C148 H101 0.9800 . ?
C148 H102 0.9800 . ?
C149 C150 1.195(9) . ?
C151 C152 1.320(13) . ?
C151 H103 0.9800 . ?
C151 H104 0.9800 . ?
C151 H105 0.9800 . ?
C152 O13 1.303(13) . ?
C152 H106 0.9900 . ?
C152 H107 0.9900 . ?
O13 C153 1.287(12) . ?
C153 C154 1.293(15) . ?
C153 H108 0.9900 . ?
C153 H109 0.9900 . ?
C154 H110 0.9800 . ?
C154 H111 0.9800 . ?
C154 H112 0.9800 . ?
C155 C156 1.427(11) . ?
C155 H113 0.9800 . ?
C155 H114 0.9800 . ?
C155 H115 0.9800 . ?
C156 O14 1.402(9) . ?
C156 H116 0.9900 . ?
C156 H117 0.9900 . ?
O14 C157 1.401(9) . ?
C157 C158 1.459(11) . ?
C157 H118 0.9900 . ?
C157 H119 0.9900 . ?
C158 H120 0.9800 . ?
C158 H121 0.9800 . ?
C158 H122 0.9800 . ?
C159 C160 1.37(3) . ?
C159 H123 0.9800 . ?
C159 H124 0.9800 . ?
C159 H125 0.9800 . ?
C160 O15 1.24(2) . ?
C160 H126 0.9900 . ?
C160 H127 0.9900 . ?
O15 C160 1.24(2) 2_457 ?
O15 C161 1.40(2) 2_457 ?
O15 C161 1.40(2) . ?
C161 C162 1.48(3) . ?
C161 H128 0.9900 . ?
C161 H129 0.9900 . ?
C162 H130 0.9800 . ?
C162 H131 0.9800 . ?
C162 H132 0.9800 . ?
C163 C164 1.624(10) . ?
C163 H133 0.9800 . ?
C163 H134 0.9800 . ?
C163 H135 0.9800 . ?
C164 O16 1.643(16) . ?
C164 H136 0.9900 . ?
C164 H137 0.9900 . ?
O16 C164 1.643(16) 2_767 ?
O16 C165 1.88(3) 2_767 ?
O16 C165 1.88(3) . ?
C165 C166 1.87(3) . ?
C165 H138 0.9900 . ?
C165 H139 0.9900 . ?
C166 H140 0.9800 . ?
C166 H141 0.9800 . ?
C166 H142 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 C1 C6 122.1(8) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C1 C2 C7 121.1(8) . . ?
C1 C2 C3 118.7(7) . . ?
C7 C2 C3 120.2(7) . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 C78 120.1(8) . . ?
C2 C3 C78 119.7(7) . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H2 119.7 . . ?
C5 C4 H2 119.7 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 C150 119.6(7) . . ?
C4 C5 C150 120.5(8) . . ?
C5 C6 C1 118.7(7) . . ?
C5 C6 C79 120.3(7) . . ?
C1 C6 C79 121.0(7) . . ?
C8 C7 C2 177.4(9) . . ?
C7 C8 C9 177.8(8) . . ?
O1 C9 C10 111.7(6) . . ?
O1 C9 C22 104.9(6) . . ?
C10 C9 C22 111.5(6) . . ?
O1 C9 C8 107.5(5) . . ?
C10 C9 C8 110.7(6) . . ?
C22 C9 C8 110.2(6) . . ?
C15 C10 C11 118.6(8) . . ?
C15 C10 C9 120.3(6) . . ?
C11 C10 C9 121.1(7) . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H3 120.0 . . ?
C10 C11 H3 120.0 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H4 119.3 . . ?
C13 C12 H4 119.3 . . ?
C12 C13 C14 118.6(8) . . ?
C12 C13 H5 120.7 . . ?
C14 C13 H5 120.7 . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H6 119.9 . . ?
C13 C14 H6 119.9 . . ?
C14 C15 C10 121.0(7) . . ?
C14 C15 C16 121.0(7) . . ?
C10 C15 C16 118.0(7) . . ?
O2 C16 C17 104.8(5) . . ?
O2 C16 C25 107.1(6) . . ?
C17 C16 C25 111.3(5) . . ?
O2 C16 C15 112.6(5) . . ?
C17 C16 C15 110.3(6) . . ?
C25 C16 C15 110.6(6) . . ?
C18 C17 C22 117.9(7) . . ?
C18 C17 C16 121.8(6) . . ?
C22 C17 C16 120.2(6) . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H7 119.4 . . ?
C17 C18 H7 119.4 . . ?
C20 C19 C18 121.3(7) . . ?
C20 C19 H8 119.3 . . ?
C18 C19 H8 119.3 . . ?
C19 C20 C21 118.1(7) . . ?
C19 C20 H9 120.9 . . ?
C21 C20 H9 120.9 . . ?
C20 C21 C22 122.4(7) . . ?
C20 C21 H10 118.8 . . ?
C22 C21 H10 118.8 . . ?
C21 C22 C17 119.0(6) . . ?
C21 C22 C9 123.7(6) . . ?
C17 C22 C9 117.3(7) . . ?
C23 O1 C9 115.1(6) . . ?
O1 C23 H11 109.5 . . ?
O1 C23 H12 109.5 . . ?
H11 C23 H12 109.5 . . ?
O1 C23 H13 109.5 . . ?
H11 C23 H13 109.5 . . ?
H12 C23 H13 109.5 . . ?
C24 O2 C16 115.1(5) . . ?
O2 C24 H14 109.5 . . ?
O2 C24 H15 109.5 . . ?
H14 C24 H15 109.5 . . ?
O2 C24 H16 109.5 . . ?
H14 C24 H16 109.5 . . ?
H15 C24 H16 109.5 . . ?
C26 C25 C16 173.8(8) . . ?
C25 C26 C27 175.1(8) . . ?
C28 C27 C32 118.5(6) . . ?
C28 C27 C26 123.7(6) . . ?
C32 C27 C26 117.8(7) . . ?
C27 C28 C29 121.4(6) . . ?
C27 C28 H17 119.3 . . ?
C29 C28 H17 119.3 . . ?
C28 C29 C30 119.1(7) . . ?
C28 C29 H18 120.5 . . ?
C30 C29 H18 120.5 . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 C33 120.5(6) . . ?
C29 C30 C33 120.7(6) . . ?
C32 C31 C30 121.8(7) . . ?
C32 C31 H19 119.1 . . ?
C30 C31 H19 119.1 . . ?
C31 C32 C27 120.3(7) . . ?
C31 C32 H20 119.9 . . ?
C27 C32 H20 119.9 . . ?
C34 C33 C30 174.0(7) . . ?
C33 C34 C35 174.8(7) . . ?
O3 C35 C34 104.7(5) . . ?
O3 C35 C36 111.7(5) . . ?
C34 C35 C36 107.3(5) . . ?
O3 C35 C48 111.5(5) . . ?
C34 C35 C48 107.9(5) . . ?
C36 C35 C48 113.3(5) . . ?
C37 C36 C41 118.5(6) . . ?
C37 C36 C35 120.3(6) . . ?
C41 C36 C35 121.1(6) . . ?
C38 C37 C36 122.5(6) . . ?
C38 C37 H21 118.7 . . ?
C36 C37 H21 118.7 . . ?
C37 C38 C39 117.9(6) . . ?
C37 C38 H22 121.1 . . ?
C39 C38 H22 121.1 . . ?
C40 C39 C38 121.0(6) . . ?
C40 C39 H23 119.5 . . ?
C38 C39 H23 119.5 . . ?
C39 C40 C41 120.5(6) . . ?
C39 C40 H24 119.7 . . ?
C41 C40 H24 119.7 . . ?
C40 C41 C36 119.4(6) . . ?
C40 C41 C42 118.4(6) . . ?
C36 C41 C42 122.0(6) . . ?
O4 C42 C51 104.2(5) . . ?
O4 C42 C43 112.7(5) . . ?
C51 C42 C43 106.9(5) . . ?
O4 C42 C41 110.2(5) . . ?
C51 C42 C41 109.7(5) . . ?
C43 C42 C41 112.7(5) . . ?
C48 C43 C44 119.6(6) . . ?
C48 C43 C42 121.2(6) . . ?
C44 C43 C42 118.9(6) . . ?
C43 C44 C45 120.8(7) . . ?
C43 C44 H25 119.6 . . ?
C45 C44 H25 119.6 . . ?
C44 C45 C46 119.1(7) . . ?
C44 C45 H26 120.4 . . ?
C46 C45 H26 120.4 . . ?
C47 C46 C45 119.6(7) . . ?
C47 C46 H27 120.2 . . ?
C45 C46 H27 120.2 . . ?
C46 C47 C48 121.1(7) . . ?
C46 C47 H28 119.4 . . ?
C48 C47 H28 119.4 . . ?
C43 C48 C47 119.7(6) . . ?
C43 C48 C35 122.8(6) . . ?
C47 C48 C35 117.4(6) . . ?
C49 O3 C35 113.5(4) . . ?
O3 C49 H29 109.5 . . ?
O3 C49 H30 109.5 . . ?
H29 C49 H30 109.5 . . ?
O3 C49 H31 109.5 . . ?
H29 C49 H31 109.5 . . ?
H30 C49 H31 109.5 . . ?
C50 O4 C42 113.2(5) . . ?
O4 C50 H32 109.5 . . ?
O4 C50 H33 109.5 . . ?
H32 C50 H33 109.5 . . ?
O4 C50 H34 109.5 . . ?
H32 C50 H34 109.5 . . ?
H33 C50 H34 109.5 . . ?
C52 C51 C42 173.1(7) . . ?
C51 C52 C53 174.7(8) . . ?
C58 C53 C54 119.0(6) . . ?
C58 C53 C52 121.0(6) . . ?
C54 C53 C52 120.0(6) . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H35 119.7 . . ?
C53 C54 H35 119.7 . . ?
C56 C55 C54 119.8(7) . . ?
C56 C55 H36 120.1 . . ?
C54 C55 H36 120.1 . . ?
C55 C56 C57 120.2(6) . . ?
C55 C56 C59 120.2(7) . . ?
C57 C56 C59 119.6(7) . . ?
C58 C57 C56 120.4(7) . . ?
C58 C57 H37 119.8 . . ?
C56 C57 H37 119.8 . . ?
C57 C58 C53 119.8(7) . . ?
C57 C58 H38 120.1 . . ?
C53 C58 H38 120.1 . . ?
C60 C59 C56 178.5(8) . . ?
C59 C60 C61 176.2(8) . . ?
C60 C61 O5 106.8(6) . . ?
C60 C61 C62 113.6(6) . . ?
O5 C61 C62 102.3(6) . . ?
C60 C61 C74 109.9(7) . . ?
O5 C61 C74 112.9(6) . . ?
C62 C61 C74 111.1(6) . . ?
C63 C62 C67 117.7(7) . . ?
C63 C62 C61 121.8(6) . . ?
C67 C62 C61 120.3(8) . . ?
C64 C63 C62 122.1(7) . . ?
C64 C63 H39 119.0 . . ?
C62 C63 H39 119.0 . . ?
C63 C64 C65 120.6(8) . . ?
C63 C64 H40 119.7 . . ?
C65 C64 H40 119.7 . . ?
C66 C65 C64 119.1(8) . . ?
C66 C65 H41 120.5 . . ?
C64 C65 H41 120.5 . . ?
C65 C66 C67 122.3(7) . . ?
C65 C66 H42 118.8 . . ?
C67 C66 H42 118.8 . . ?
C66 C67 C62 118.2(7) . . ?
C66 C67 C68 124.6(7) . . ?
C62 C67 C68 117.2(7) . . ?
O6 C68 C67 108.3(7) . . ?
O6 C68 C77 106.8(6) . . ?
C67 C68 C77 111.7(6) . . ?
O6 C68 C69 107.2(7) . . ?
C67 C68 C69 114.0(7) . . ?
C77 C68 C69 108.5(7) . . ?
C70 C69 C74 116.9(9) . . ?
C70 C69 C68 125.3(8) . . ?
C74 C69 C68 117.8(7) . . ?
C69 C70 C71 125.9(9) . . ?
C69 C70 H43 117.1 . . ?
C71 C70 H43 117.1 . . ?
C70 C71 C72 118.3(8) . . ?
C70 C71 H44 120.8 . . ?
C72 C71 H44 120.8 . . ?
C73 C72 C71 116.1(9) . . ?
C73 C72 H45 122.0 . . ?
C71 C72 H45 122.0 . . ?
C72 C73 C74 125.1(8) . . ?
C72 C73 H46 117.5 . . ?
C74 C73 H46 117.5 . . ?
C73 C74 C69 117.7(8) . . ?
C73 C74 C61 123.9(7) . . ?
C69 C74 C61 118.4(8) . . ?
C75 O5 C61 115.7(7) . . ?
O5 C75 H47 109.5 . . ?
O5 C75 H48 109.5 . . ?
H47 C75 H48 109.5 . . ?
O5 C75 H49 109.5 . . ?
H47 C75 H49 109.5 . . ?
H48 C75 H49 109.5 . . ?
C76 O6 C68 151.5(17) . . ?
O6 C76 H50 109.5 . . ?
O6 C76 H51 109.5 . . ?
H50 C76 H51 109.5 . . ?
O6 C76 H52 109.5 . . ?
H50 C76 H52 109.5 . . ?
H51 C76 H52 109.5 . . ?
C78 C77 C68 172.3(10) . . ?
C77 C78 C3 177.4(11) . . ?
C80 C79 C6 174.7(9) . . ?
C79 C80 C81 176.1(9) . . ?
O7 C81 C82 104.5(6) . . ?
O7 C81 C80 106.7(6) . . ?
C82 C81 C80 110.0(6) . . ?
O7 C81 C94 111.0(6) . . ?
C82 C81 C94 113.5(6) . . ?
C80 C81 C94 110.7(6) . . ?
C83 C82 C87 117.0(7) . . ?
C83 C82 C81 123.9(7) . . ?
C87 C82 C81 118.7(7) . . ?
C84 C83 C82 123.2(7) . . ?
C84 C83 H53 118.4 . . ?
C82 C83 H53 118.4 . . ?
C83 C84 C85 119.1(8) . . ?
C83 C84 H54 120.5 . . ?
C85 C84 H54 120.5 . . ?
C86 C85 C84 118.6(8) . . ?
C86 C85 H55 120.7 . . ?
C84 C85 H55 120.7 . . ?
C87 C86 C85 122.2(7) . . ?
C87 C86 H56 118.9 . . ?
C85 C86 H56 118.9 . . ?
C86 C87 C82 119.8(7) . . ?
C86 C87 C88 122.8(6) . . ?
C82 C87 C88 117.4(7) . . ?
O8 C88 C97 106.6(6) . . ?
O8 C88 C89 112.4(6) . . ?
C97 C88 C89 111.1(6) . . ?
O8 C88 C87 102.4(6) . . ?
C97 C88 C87 110.8(7) . . ?
C89 C88 C87 113.1(6) . . ?
C90 C89 C94 119.8(8) . . ?
C90 C89 C88 123.1(7) . . ?
C94 C89 C88 117.0(7) . . ?
C89 C90 C91 123.8(9) . . ?
C89 C90 H57 118.1 . . ?
C91 C90 H57 118.1 . . ?
C90 C91 C92 115.3(9) . . ?
C90 C91 H58 122.4 . . ?
C92 C91 H58 122.4 . . ?
C93 C92 C91 120.8(8) . . ?
C93 C92 H59 119.6 . . ?
C91 C92 H59 119.6 . . ?
C94 C93 C92 123.2(8) . . ?
C94 C93 H60 118.4 . . ?
C92 C93 H60 118.4 . . ?
C93 C94 C89 117.0(8) . . ?
C93 C94 C81 124.3(7) . . ?
C89 C94 C81 118.7(7) . . ?
C95 O7 C81 114.5(6) . . ?
O7 C95 H61 109.5 . . ?
O7 C95 H62 109.5 . . ?
H61 C95 H62 109.5 . . ?
O7 C95 H63 109.5 . . ?
H61 C95 H63 109.5 . . ?
H62 C95 H63 109.5 . . ?
C96 O8 C88 114.6(6) . . ?
O8 C96 H64 109.5 . . ?
O8 C96 H65 109.5 . . ?
H64 C96 H65 109.5 . . ?
O8 C96 H66 109.5 . . ?
H64 C96 H66 109.5 . . ?
H65 C96 H66 109.5 . . ?
C98 C97 C88 174.0(9) . . ?
C97 C98 C99 177.2(9) . . ?
C100 C99 C104 119.2(6) . . ?
C100 C99 C98 122.1(7) . . ?
C104 C99 C98 118.7(7) . . ?
C101 C100 C99 121.4(7) . . ?
C101 C100 H67 119.3 . . ?
C99 C100 H67 119.3 . . ?
C100 C101 C102 119.4(7) . . ?
C100 C101 H68 120.3 . . ?
C102 C101 H68 120.3 . . ?
C101 C102 C103 120.2(6) . . ?
C101 C102 C105 122.1(7) . . ?
C103 C102 C105 117.7(6) . . ?
C104 C103 C102 119.5(7) . . ?
C104 C103 H69 120.3 . . ?
C102 C103 H69 120.3 . . ?
C103 C104 C99 120.4(7) . . ?
C103 C104 H70 119.8 . . ?
C99 C104 H70 119.8 . . ?
C106 C105 C102 175.3(7) . . ?
C105 C106 C107 171.4(7) . . ?
O9 C107 C106 105.8(5) . . ?
O9 C107 C120 111.8(5) . . ?
C106 C107 C120 109.2(5) . . ?
O9 C107 C108 111.7(5) . . ?
C106 C107 C108 105.4(5) . . ?
C120 C107 C108 112.5(5) . . ?
C113 C108 C109 118.1(6) . . ?
C113 C108 C107 121.6(6) . . ?
C109 C108 C107 120.1(6) . . ?
C110 C109 C108 121.7(7) . . ?
C110 C109 H71 119.2 . . ?
C108 C109 H71 119.2 . . ?
C109 C110 C111 120.0(7) . . ?
C109 C110 H72 120.0 . . ?
C111 C110 H72 120.0 . . ?
C112 C111 C110 119.1(6) . . ?
C112 C111 H73 120.4 . . ?
C110 C111 H73 120.4 . . ?
C111 C112 C113 121.6(7) . . ?
C111 C112 H74 119.2 . . ?
C113 C112 H74 119.2 . . ?
C112 C113 C108 119.5(6) . . ?
C112 C113 C114 117.7(6) . . ?
C108 C113 C114 122.7(6) . . ?
O10 C114 C123 105.5(5) . . ?
O10 C114 C113 111.5(5) . . ?
C123 C114 C113 108.3(5) . . ?
O10 C114 C115 110.9(5) . . ?
C123 C114 C115 107.7(5) . . ?
C113 C114 C115 112.5(5) . . ?
C120 C115 C116 119.6(6) . . ?
C120 C115 C114 121.4(6) . . ?
C116 C115 C114 119.0(6) . . ?
C117 C116 C115 120.2(7) . . ?
C117 C116 H75 119.9 . . ?
C115 C116 H75 119.9 . . ?
C118 C117 C116 120.5(7) . . ?
C118 C117 H76 119.7 . . ?
C116 C117 H76 119.7 . . ?
C117 C118 C119 119.2(6) . . ?
C117 C118 H77 120.4 . . ?
C119 C118 H77 120.4 . . ?
C118 C119 C120 121.7(7) . . ?
C118 C119 H78 119.2 . . ?
C120 C119 H78 119.2 . . ?
C115 C120 C119 118.8(6) . . ?
C115 C120 C107 123.0(6) . . ?
C119 C120 C107 118.1(6) . . ?
C121 O9 C107 114.1(4) . . ?
O9 C121 H79 109.5 . . ?
O9 C121 H80 109.5 . . ?
H79 C121 H80 109.5 . . ?
O9 C121 H81 109.5 . . ?
H79 C121 H81 109.5 . . ?
H80 C121 H81 109.5 . . ?
C114 O10 C122 114.3(5) . . ?
O10 C122 H82 109.5 . . ?
O10 C122 H83 109.5 . . ?
H82 C122 H83 109.5 . . ?
O10 C122 H84 109.5 . . ?
H82 C122 H84 109.5 . . ?
H83 C122 H84 109.5 . . ?
C124 C123 C114 176.2(7) . . ?
C123 C124 C125 173.7(7) . . ?
C130 C125 C126 117.5(6) . . ?
C130 C125 C124 119.8(6) . . ?
C126 C125 C124 122.6(6) . . ?
C127 C126 C125 120.6(6) . . ?
C127 C126 H85 119.7 . . ?
C125 C126 H85 119.7 . . ?
C126 C127 C128 120.8(6) . . ?
C126 C127 H86 119.6 . . ?
C128 C127 H86 119.6 . . ?
C129 C128 C127 119.1(6) . . ?
C129 C128 C131 118.8(7) . . ?
C127 C128 C131 122.0(6) . . ?
C128 C129 C130 119.3(8) . . ?
C128 C129 H87 120.4 . . ?
C130 C129 H87 120.4 . . ?
C125 C130 C129 122.6(7) . . ?
C125 C130 H88 118.7 . . ?
C129 C130 H88 118.7 . . ?
C132 C131 C128 174.6(8) . . ?
C131 C132 C133 177.1(8) . . ?
O11 C133 C132 108.2(6) . . ?
O11 C133 C134 103.9(6) . . ?
C132 C133 C134 110.5(6) . . ?
O11 C133 C146 111.4(5) . . ?
C132 C133 C146 111.4(6) . . ?
C134 C133 C146 111.1(6) . . ?
C135 C134 C139 119.2(7) . . ?
C135 C134 C133 123.0(6) . . ?
C139 C134 C133 117.8(7) . . ?
C136 C135 C134 122.7(7) . . ?
C136 C135 H89 118.6 . . ?
C134 C135 H89 118.6 . . ?
C135 C136 C137 118.6(7) . . ?
C135 C136 H90 120.7 . . ?
C137 C136 H90 120.7 . . ?
C138 C137 C136 117.1(8) . . ?
C138 C137 H91 121.4 . . ?
C136 C137 H91 121.4 . . ?
C137 C138 C139 125.3(7) . . ?
C137 C138 H92 117.3 . . ?
C139 C138 H92 117.3 . . ?
C138 C139 C134 117.0(7) . . ?
C138 C139 C140 122.4(7) . . ?
C134 C139 C140 120.6(8) . . ?
O12 C140 C149 107.8(5) . . ?
O12 C140 C141 113.4(7) . . ?
C149 C140 C141 111.3(6) . . ?
O12 C140 C139 103.6(6) . . ?
C149 C140 C139 110.7(7) . . ?
C141 C140 C139 109.8(6) . . ?
C146 C141 C142 118.9(7) . . ?
C146 C141 C140 119.1(7) . . ?
C142 C141 C140 122.0(7) . . ?
C143 C142 C141 120.8(7) . . ?
C143 C142 H93 119.6 . . ?
C141 C142 H93 119.6 . . ?
C142 C143 C144 121.1(8) . . ?
C142 C143 H94 119.4 . . ?
C144 C143 H94 119.4 . . ?
C143 C144 C145 119.3(8) . . ?
C143 C144 H95 120.3 . . ?
C145 C144 H95 120.3 . . ?
C144 C145 C146 121.6(7) . . ?
C144 C145 H96 119.2 . . ?
C146 C145 H96 119.2 . . ?
C141 C146 C145 118.0(7) . . ?
C141 C146 C133 120.2(7) . . ?
C145 C146 C133 121.6(6) . . ?
C147 O11 C133 115.8(6) . . ?
O11 C147 H97 109.5 . . ?
O11 C147 H98 109.5 . . ?
H97 C147 H98 109.5 . . ?
O11 C147 H99 109.5 . . ?
H97 C147 H99 109.5 . . ?
H98 C147 H99 109.5 . . ?
C148 O12 C140 114.0(6) . . ?
O12 C148 H100 109.5 . . ?
O12 C148 H101 109.5 . . ?
H100 C148 H101 109.5 . . ?
O12 C148 H102 109.5 . . ?
H100 C148 H102 109.5 . . ?
H101 C148 H102 109.5 . . ?
C150 C149 C140 176.8(8) . . ?
C149 C150 C5 176.5(9) . . ?
C152 C151 H103 109.5 . . ?
C152 C151 H104 109.5 . . ?
H103 C151 H104 109.5 . . ?
C152 C151 H105 109.5 . . ?
H103 C151 H105 109.5 . . ?
H104 C151 H105 109.5 . . ?
O13 C152 C151 129.6(13) . . ?
O13 C152 H106 104.9 . . ?
C151 C152 H106 104.9 . . ?
O13 C152 H107 104.9 . . ?
C151 C152 H107 104.9 . . ?
H106 C152 H107 105.8 . . ?
C153 O13 C152 134.7(11) . . ?
O13 C153 C154 133.0(15) . . ?
O13 C153 H108 104.0 . . ?
C154 C153 H108 104.0 . . ?
O13 C153 H109 104.0 . . ?
C154 C153 H109 104.0 . . ?
H108 C153 H109 105.4 . . ?
C153 C154 H110 109.5 . . ?
C153 C154 H111 109.5 . . ?
H110 C154 H111 109.5 . . ?
C153 C154 H112 109.5 . . ?
H110 C154 H112 109.5 . . ?
H111 C154 H112 109.5 . . ?
C156 C155 H113 109.5 . . ?
C156 C155 H114 109.5 . . ?
H113 C155 H114 109.5 . . ?
C156 C155 H115 109.5 . . ?
H113 C155 H115 109.5 . . ?
H114 C155 H115 109.5 . . ?
O14 C156 C155 112.7(8) . . ?
O14 C156 H116 109.1 . . ?
C155 C156 H116 109.1 . . ?
O14 C156 H117 109.1 . . ?
C155 C156 H117 109.1 . . ?
H116 C156 H117 107.8 . . ?
C157 O14 C156 116.8(7) . . ?
O14 C157 C158 113.7(8) . . ?
O14 C157 H118 108.8 . . ?
C158 C157 H118 108.8 . . ?
O14 C157 H119 108.8 . . ?
C158 C157 H119 108.8 . . ?
H118 C157 H119 107.7 . . ?
C157 C158 H120 109.5 . . ?
C157 C158 H121 109.5 . . ?
H120 C158 H121 109.5 . . ?
C157 C158 H122 109.5 . . ?
H120 C158 H122 109.5 . . ?
H121 C158 H122 109.5 . . ?
C160 C159 H123 109.5 . . ?
C160 C159 H124 109.5 . . ?
H123 C159 H124 109.5 . . ?
C160 C159 H125 109.5 . . ?
H123 C159 H125 109.5 . . ?
H124 C159 H125 109.5 . . ?
O15 C160 C159 123(3) . . ?
O15 C160 H126 106.5 . . ?
C159 C160 H126 106.5 . . ?
O15 C160 H127 106.5 . . ?
C159 C160 H127 106.5 . . ?
H126 C160 H127 106.5 . . ?
C160 O15 C160 179.995(10) . 2_457 ?
C160 O15 C161 48.2(11) . 2_457 ?
C160 O15 C161 131.8(11) 2_457 2_457 ?
C160 O15 C161 131.8(11) . . ?
C160 O15 C161 48.2(11) 2_457 . ?
C161 O15 C161 180.0(12) 2_457 . ?
O15 C161 C162 119.6(18) . . ?
O15 C161 H128 107.4 . . ?
C162 C161 H128 107.4 . . ?
O15 C161 H129 107.4 . . ?
C162 C161 H129 107.4 . . ?
H128 C161 H129 106.9 . . ?
C161 C162 H130 109.5 . . ?
C161 C162 H131 109.5 . . ?
H130 C162 H131 109.5 . . ?
C161 C162 H132 109.5 . . ?
H130 C162 H132 109.5 . . ?
H131 C162 H132 109.5 . . ?
C164 C163 H133 109.5 . . ?
C164 C163 H134 109.5 . . ?
H133 C163 H134 109.5 . . ?
C164 C163 H135 109.5 . . ?
H133 C163 H135 109.5 . . ?
H134 C163 H135 109.5 . . ?
C163 C164 O16 90.0(10) . . ?
C163 C164 H136 113.6 . . ?
O16 C164 H136 113.6 . . ?
C163 C164 H137 113.6 . . ?
O16 C164 H137 113.6 . . ?
H136 C164 H137 110.9 . . ?
C164 O16 C164 179.996(6) 2_767 . ?
C164 O16 C165 138.6(16) 2_767 2_767 ?
C164 O16 C165 41.4(16) . 2_767 ?
C164 O16 C165 41.4(16) 2_767 . ?
C164 O16 C165 138.6(16) . . ?
C165 O16 C165 180.0(15) 2_767 . ?
C166 C165 O16 86.0(12) . . ?
C166 C165 H138 114.3 . . ?
O16 C165 H138 114.3 . . ?
C166 C165 H139 114.3 . . ?
O16 C165 H139 114.3 . . ?
H138 C165 H139 111.5 . . ?
C165 C166 H140 109.5 . . ?
C165 C166 H141 109.5 . . ?
H140 C166 H141 109.5 . . ?
C165 C166 H142 109.5 . . ?
H140 C166 H142 109.5 . . ?
H141 C166 H142 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 C7 -179.6(8) . . . . ?
C6 C1 C2 C3 2.3(13) . . . . ?
C1 C2 C3 C4 -1.8(14) . . . . ?
C7 C2 C3 C4 180.0(8) . . . . ?
C1 C2 C3 C78 -179.8(8) . . . . ?
C7 C2 C3 C78 2.0(14) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C78 C3 C4 C5 178.6(8) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C3 C4 C5 C150 -179.6(8) . . . . ?
C4 C5 C6 C1 0.2(13) . . . . ?
C150 C5 C6 C1 180.0(7) . . . . ?
C4 C5 C6 C79 178.8(7) . . . . ?
C150 C5 C6 C79 -1.4(13) . . . . ?
C2 C1 C6 C5 -1.5(13) . . . . ?
C2 C1 C6 C79 180.0(8) . . . . ?
C1 C2 C7 C8 168(22) . . . . ?
C3 C2 C7 C8 -14(23) . . . . ?
C2 C7 C8 C9 128(22) . . . . ?
C7 C8 C9 O1 25(23) . . . . ?
C7 C8 C9 C10 147(23) . . . . ?
C7 C8 C9 C22 -89(23) . . . . ?
O1 C9 C10 C15 -81.7(8) . . . . ?
C22 C9 C10 C15 35.4(10) . . . . ?
C8 C9 C10 C15 158.5(7) . . . . ?
O1 C9 C10 C11 99.7(8) . . . . ?
C22 C9 C10 C11 -143.3(7) . . . . ?
C8 C9 C10 C11 -20.1(10) . . . . ?
C15 C10 C11 C12 -0.1(12) . . . . ?
C9 C10 C11 C12 178.5(7) . . . . ?
C10 C11 C12 C13 -1.4(12) . . . . ?
C11 C12 C13 C14 2.8(12) . . . . ?
C12 C13 C14 C15 -2.7(11) . . . . ?
C13 C14 C15 C10 1.3(11) . . . . ?
C13 C14 C15 C16 -179.1(6) . . . . ?
C11 C10 C15 C14 0.1(11) . . . . ?
C9 C10 C15 C14 -178.5(7) . . . . ?
C11 C10 C15 C16 -179.5(6) . . . . ?
C9 C10 C15 C16 1.9(11) . . . . ?
C14 C15 C16 O2 -100.8(8) . . . . ?
C10 C15 C16 O2 78.8(9) . . . . ?
C14 C15 C16 C17 142.6(7) . . . . ?
C10 C15 C16 C17 -37.8(8) . . . . ?
C14 C15 C16 C25 19.0(10) . . . . ?
C10 C15 C16 C25 -161.4(7) . . . . ?
O2 C16 C17 C18 93.4(7) . . . . ?
C25 C16 C17 C18 -22.0(9) . . . . ?
C15 C16 C17 C18 -145.1(6) . . . . ?
O2 C16 C17 C22 -83.8(7) . . . . ?
C25 C16 C17 C22 160.8(6) . . . . ?
C15 C16 C17 C22 37.6(8) . . . . ?
C22 C17 C18 C19 0.5(10) . . . . ?
C16 C17 C18 C19 -176.8(6) . . . . ?
C17 C18 C19 C20 -2.0(11) . . . . ?
C18 C19 C20 C21 3.1(11) . . . . ?
C19 C20 C21 C22 -2.8(11) . . . . ?
C20 C21 C22 C17 1.5(10) . . . . ?
C20 C21 C22 C9 179.5(7) . . . . ?
C18 C17 C22 C21 -0.2(10) . . . . ?
C16 C17 C22 C21 177.1(6) . . . . ?
C18 C17 C22 C9 -178.4(6) . . . . ?
C16 C17 C22 C9 -1.0(9) . . . . ?
O1 C9 C22 C21 -92.3(8) . . . . ?
C10 C9 C22 C21 146.6(7) . . . . ?
C8 C9 C22 C21 23.2(9) . . . . ?
O1 C9 C22 C17 85.8(7) . . . . ?
C10 C9 C22 C17 -35.3(9) . . . . ?
C8 C9 C22 C17 -158.8(6) . . . . ?
C10 C9 O1 C23 -50.8(8) . . . . ?
C22 C9 O1 C23 -171.8(6) . . . . ?
C8 C9 O1 C23 70.9(8) . . . . ?
C17 C16 O2 C24 176.9(5) . . . . ?
C25 C16 O2 C24 -64.8(7) . . . . ?
C15 C16 O2 C24 57.0(8) . . . . ?
O2 C16 C25 C26 -48(8) . . . . ?
C17 C16 C25 C26 66(8) . . . . ?
C15 C16 C25 C26 -171(8) . . . . ?
C16 C25 C26 C27 -23(16) . . . . ?
C25 C26 C27 C28 128(9) . . . . ?
C25 C26 C27 C32 -50(10) . . . . ?
C32 C27 C28 C29 1.8(11) . . . . ?
C26 C27 C28 C29 -176.3(7) . . . . ?
C27 C28 C29 C30 1.5(11) . . . . ?
C28 C29 C30 C31 -4.7(10) . . . . ?
C28 C29 C30 C33 175.2(6) . . . . ?
C29 C30 C31 C32 4.8(12) . . . . ?
C33 C30 C31 C32 -175.1(8) . . . . ?
C30 C31 C32 C27 -1.5(14) . . . . ?
C28 C27 C32 C31 -1.8(12) . . . . ?
C26 C27 C32 C31 176.3(8) . . . . ?
C31 C30 C33 C34 24(8) . . . . ?
C29 C30 C33 C34 -156(7) . . . . ?
C30 C33 C34 C35 -14(15) . . . . ?
C33 C34 C35 O3 -180(100) . . . . ?
C33 C34 C35 C36 62(8) . . . . ?
C33 C34 C35 C48 -61(8) . . . . ?
O3 C35 C36 C37 -35.8(7) . . . . ?
C34 C35 C36 C37 78.4(7) . . . . ?
C48 C35 C36 C37 -162.7(5) . . . . ?
O3 C35 C36 C41 145.7(5) . . . . ?
C34 C35 C36 C41 -100.1(6) . . . . ?
C48 C35 C36 C41 18.9(7) . . . . ?
C41 C36 C37 C38 2.0(9) . . . . ?
C35 C36 C37 C38 -176.5(5) . . . . ?
C36 C37 C38 C39 -1.0(9) . . . . ?
C37 C38 C39 C40 0.6(9) . . . . ?
C38 C39 C40 C41 -1.2(9) . . . . ?
C39 C40 C41 C36 2.2(9) . . . . ?
C39 C40 C41 C42 177.4(5) . . . . ?
C37 C36 C41 C40 -2.6(8) . . . . ?
C35 C36 C41 C40 175.9(5) . . . . ?
C37 C36 C41 C42 -177.6(5) . . . . ?
C35 C36 C41 C42 0.9(8) . . . . ?
C40 C41 C42 O4 36.1(7) . . . . ?
C36 C41 C42 O4 -148.9(5) . . . . ?
C40 C41 C42 C51 -78.1(7) . . . . ?
C36 C41 C42 C51 97.0(6) . . . . ?
C40 C41 C42 C43 162.9(5) . . . . ?
C36 C41 C42 C43 -22.0(7) . . . . ?
O4 C42 C43 C48 148.8(5) . . . . ?
C51 C42 C43 C48 -97.3(7) . . . . ?
C41 C42 C43 C48 23.3(7) . . . . ?
O4 C42 C43 C44 -36.7(7) . . . . ?
C51 C42 C43 C44 77.2(7) . . . . ?
C41 C42 C43 C44 -162.3(5) . . . . ?
C48 C43 C44 C45 0.0(9) . . . . ?
C42 C43 C44 C45 -174.6(5) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
C44 C45 C46 C47 -1.2(11) . . . . ?
C45 C46 C47 C48 0.6(12) . . . . ?
C44 C43 C48 C47 -0.6(9) . . . . ?
C42 C43 C48 C47 173.8(6) . . . . ?
C44 C43 C48 C35 -178.2(5) . . . . ?
C42 C43 C48 C35 -3.9(9) . . . . ?
C46 C47 C48 C43 0.4(10) . . . . ?
C46 C47 C48 C35 178.1(6) . . . . ?
O3 C35 C48 C43 -144.7(5) . . . . ?
C34 C35 C48 C43 100.9(6) . . . . ?
C36 C35 C48 C43 -17.7(8) . . . . ?
O3 C35 C48 C47 37.6(7) . . . . ?
C34 C35 C48 C47 -76.8(7) . . . . ?
C36 C35 C48 C47 164.6(5) . . . . ?
C34 C35 O3 C49 -178.9(5) . . . . ?
C36 C35 O3 C49 -63.1(6) . . . . ?
C48 C35 O3 C49 64.7(7) . . . . ?
C51 C42 O4 C50 -174.0(5) . . . . ?
C43 C42 O4 C50 -58.5(7) . . . . ?
C41 C42 O4 C50 68.4(6) . . . . ?
O4 C42 C51 C52 132(6) . . . . ?
C43 C42 C51 C52 13(7) . . . . ?
C41 C42 C51 C52 -110(6) . . . . ?
C42 C51 C52 C53 4(14) . . . . ?
C51 C52 C53 C58 148(9) . . . . ?
C51 C52 C53 C54 -31(9) . . . . ?
C58 C53 C54 C55 -2.7(10) . . . . ?
C52 C53 C54 C55 176.7(6) . . . . ?
C53 C54 C55 C56 0.8(10) . . . . ?
C54 C55 C56 C57 1.4(10) . . . . ?
C54 C55 C56 C59 178.7(6) . . . . ?
C55 C56 C57 C58 -1.6(11) . . . . ?
C59 C56 C57 C58 -178.9(7) . . . . ?
C56 C57 C58 C53 -0.4(11) . . . . ?
C54 C53 C58 C57 2.5(10) . . . . ?
C52 C53 C58 C57 -176.8(7) . . . . ?
C55 C56 C59 C60 -3(34) . . . . ?
C57 C56 C59 C60 175(100) . . . . ?
C56 C59 C60 C61 29(43) . . . . ?
C59 C60 C61 O5 -74(13) . . . . ?
C59 C60 C61 C62 174(13) . . . . ?
C59 C60 C61 C74 48(13) . . . . ?
C60 C61 C62 C63 22.5(11) . . . . ?
O5 C61 C62 C63 -92.2(8) . . . . ?
C74 C61 C62 C63 147.0(7) . . . . ?
C60 C61 C62 C67 -162.5(7) . . . . ?
O5 C61 C62 C67 82.7(8) . . . . ?
C74 C61 C62 C67 -38.0(10) . . . . ?
C67 C62 C63 C64 3.6(12) . . . . ?
C61 C62 C63 C64 178.7(7) . . . . ?
C62 C63 C64 C65 -1.7(12) . . . . ?
C63 C64 C65 C66 -0.3(13) . . . . ?
C64 C65 C66 C67 0.2(13) . . . . ?
C65 C66 C67 C62 1.8(12) . . . . ?
C65 C66 C67 C68 -180.0(8) . . . . ?
C63 C62 C67 C66 -3.6(11) . . . . ?
C61 C62 C67 C66 -178.8(7) . . . . ?
C63 C62 C67 C68 178.1(7) . . . . ?
C61 C62 C67 C68 2.9(11) . . . . ?
C66 C67 C68 O6 96.3(9) . . . . ?
C62 C67 C68 O6 -85.4(9) . . . . ?
C66 C67 C68 C77 -21.0(11) . . . . ?
C62 C67 C68 C77 157.2(7) . . . . ?
C66 C67 C68 C69 -144.4(7) . . . . ?
C62 C67 C68 C69 33.8(9) . . . . ?
O6 C68 C69 C70 -93.6(8) . . . . ?
C67 C68 C69 C70 146.5(7) . . . . ?
C77 C68 C69 C70 21.4(10) . . . . ?
O6 C68 C69 C74 85.7(8) . . . . ?
C67 C68 C69 C74 -34.2(9) . . . . ?
C77 C68 C69 C74 -159.4(6) . . . . ?
C74 C69 C70 C71 -0.8(12) . . . . ?
C68 C69 C70 C71 178.5(8) . . . . ?
C69 C70 C71 C72 2.6(13) . . . . ?
C70 C71 C72 C73 -2.2(11) . . . . ?
C71 C72 C73 C74 0.2(12) . . . . ?
C72 C73 C74 C69 1.5(12) . . . . ?
C72 C73 C74 C61 -177.0(7) . . . . ?
C70 C69 C74 C73 -1.2(10) . . . . ?
C68 C69 C74 C73 179.4(6) . . . . ?
C70 C69 C74 C61 177.3(6) . . . . ?
C68 C69 C74 C61 -2.0(10) . . . . ?
C60 C61 C74 C73 -17.9(10) . . . . ?
O5 C61 C74 C73 101.2(8) . . . . ?
C62 C61 C74 C73 -144.5(7) . . . . ?
C60 C61 C74 C69 163.6(6) . . . . ?
O5 C61 C74 C69 -77.3(8) . . . . ?
C62 C61 C74 C69 37.1(9) . . . . ?
C60 C61 O5 C75 66.7(9) . . . . ?
C62 C61 O5 C75 -173.8(7) . . . . ?
C74 C61 O5 C75 -54.2(9) . . . . ?
C67 C68 O6 C76 -130(5) . . . . ?
C77 C68 O6 C76 -10(5) . . . . ?
C69 C68 O6 C76 106(5) . . . . ?
O6 C68 C77 C78 93(6) . . . . ?
C67 C68 C77 C78 -149(6) . . . . ?
C69 C68 C77 C78 -22(6) . . . . ?
C68 C77 C78 C3 2(24) . . . . ?
C4 C3 C78 C77 -124(19) . . . . ?
C2 C3 C78 C77 54(19) . . . . ?
C5 C6 C79 C80 -36(10) . . . . ?
C1 C6 C79 C80 142(9) . . . . ?
C6 C79 C80 C81 -35(19) . . . . ?
C79 C80 C81 O7 -68(12) . . . . ?
C79 C80 C81 C82 45(12) . . . . ?
C79 C80 C81 C94 171(100) . . . . ?
O7 C81 C82 C83 88.7(8) . . . . ?
C80 C81 C82 C83 -25.5(10) . . . . ?
C94 C81 C82 C83 -150.2(7) . . . . ?
O7 C81 C82 C87 -83.9(8) . . . . ?
C80 C81 C82 C87 161.9(6) . . . . ?
C94 C81 C82 C87 37.2(9) . . . . ?
C87 C82 C83 C84 -2.4(11) . . . . ?
C81 C82 C83 C84 -175.2(7) . . . . ?
C82 C83 C84 C85 0.7(12) . . . . ?
C83 C84 C85 C86 0.3(11) . . . . ?
C84 C85 C86 C87 0.6(12) . . . . ?
C85 C86 C87 C82 -2.5(12) . . . . ?
C85 C86 C87 C88 176.4(7) . . . . ?
C83 C82 C87 C86 3.3(11) . . . . ?
C81 C82 C87 C86 176.4(7) . . . . ?
C83 C82 C87 C88 -175.6(6) . . . . ?
C81 C82 C87 C88 -2.5(10) . . . . ?
C86 C87 C88 O8 -92.9(8) . . . . ?
C82 C87 C88 O8 85.9(7) . . . . ?
C86 C87 C88 C97 20.4(10) . . . . ?
C82 C87 C88 C97 -160.8(7) . . . . ?
C86 C87 C88 C89 145.9(7) . . . . ?
C82 C87 C88 C89 -35.2(9) . . . . ?
O8 C88 C89 C90 100.1(8) . . . . ?
C97 C88 C89 C90 -19.2(11) . . . . ?
C87 C88 C89 C90 -144.5(7) . . . . ?
O8 C88 C89 C94 -77.6(8) . . . . ?
C97 C88 C89 C94 163.1(7) . . . . ?
C87 C88 C89 C94 37.8(9) . . . . ?
C94 C89 C90 C91 -1.8(13) . . . . ?
C88 C89 C90 C91 -179.4(8) . . . . ?
C89 C90 C91 C92 1.9(13) . . . . ?
C90 C91 C92 C93 -0.9(13) . . . . ?
C91 C92 C93 C94 -0.2(14) . . . . ?
C92 C93 C94 C89 0.4(13) . . . . ?
C92 C93 C94 C81 -177.8(8) . . . . ?
C90 C89 C94 C93 0.6(12) . . . . ?
C88 C89 C94 C93 178.3(7) . . . . ?
C90 C89 C94 C81 178.9(7) . . . . ?
C88 C89 C94 C81 -3.4(11) . . . . ?
O7 C81 C94 C93 -98.8(9) . . . . ?
C82 C81 C94 C93 143.8(8) . . . . ?
C80 C81 C94 C93 19.5(11) . . . . ?
O7 C81 C94 C89 83.0(9) . . . . ?
C82 C81 C94 C89 -34.4(9) . . . . ?
C80 C81 C94 C89 -158.7(7) . . . . ?
C82 C81 O7 C95 164.3(6) . . . . ?
C80 C81 O7 C95 -79.1(8) . . . . ?
C94 C81 O7 C95 41.6(8) . . . . ?
C97 C88 O8 C96 67.4(8) . . . . ?
C89 C88 O8 C96 -54.5(8) . . . . ?
C87 C88 O8 C96 -176.2(6) . . . . ?
O8 C88 C97 C98 81(8) . . . . ?
C89 C88 C97 C98 -156(8) . . . . ?
C87 C88 C97 C98 -29(8) . . . . ?
C88 C97 C98 C99 -49(22) . . . . ?
C97 C98 C99 C100 179(100) . . . . ?
C97 C98 C99 C104 -1(18) . . . . ?
C104 C99 C100 C101 -0.4(11) . . . . ?
C98 C99 C100 C101 179.7(7) . . . . ?
C99 C100 C101 C102 0.2(11) . . . . ?
C100 C101 C102 C103 -0.5(11) . . . . ?
C100 C101 C102 C105 177.2(7) . . . . ?
C101 C102 C103 C104 0.9(10) . . . . ?
C105 C102 C103 C104 -176.9(6) . . . . ?
C102 C103 C104 C99 -1.1(11) . . . . ?
C100 C99 C104 C103 0.9(11) . . . . ?
C98 C99 C104 C103 -179.2(7) . . . . ?
C101 C102 C105 C106 -151(9) . . . . ?
C103 C102 C105 C106 26(10) . . . . ?
C102 C105 C106 C107 15(14) . . . . ?
C105 C106 C107 O9 -144(5) . . . . ?
C105 C106 C107 C120 95(5) . . . . ?
C105 C106 C107 C108 -26(5) . . . . ?
O9 C107 C108 C113 -148.2(5) . . . . ?
C106 C107 C108 C113 97.4(6) . . . . ?
C120 C107 C108 C113 -21.5(7) . . . . ?
O9 C107 C108 C109 36.6(7) . . . . ?
C106 C107 C108 C109 -77.9(7) . . . . ?
C120 C107 C108 C109 163.2(5) . . . . ?
C113 C108 C109 C110 -0.6(9) . . . . ?
C107 C108 C109 C110 174.8(5) . . . . ?
C108 C109 C110 C111 -0.5(10) . . . . ?
C109 C110 C111 C112 0.8(10) . . . . ?
C110 C111 C112 C113 0.0(11) . . . . ?
C111 C112 C113 C108 -1.2(10) . . . . ?
C111 C112 C113 C114 -177.7(6) . . . . ?
C109 C108 C113 C112 1.5(9) . . . . ?
C107 C108 C113 C112 -173.9(6) . . . . ?
C109 C108 C113 C114 177.7(5) . . . . ?
C107 C108 C113 C114 2.4(9) . . . . ?
C112 C113 C114 O10 -40.5(7) . . . . ?
C108 C113 C114 O10 143.2(5) . . . . ?
C112 C113 C114 C123 75.2(7) . . . . ?
C108 C113 C114 C123 -101.1(6) . . . . ?
C112 C113 C114 C115 -165.8(5) . . . . ?
C108 C113 C114 C115 17.9(8) . . . . ?
O10 C114 C115 C120 -144.3(5) . . . . ?
C123 C114 C115 C120 100.7(6) . . . . ?
C113 C114 C115 C120 -18.6(7) . . . . ?
O10 C114 C115 C116 38.3(7) . . . . ?
C123 C114 C115 C116 -76.8(7) . . . . ?
C113 C114 C115 C116 164.0(5) . . . . ?
C120 C115 C116 C117 -0.1(9) . . . . ?
C114 C115 C116 C117 177.4(5) . . . . ?
C115 C116 C117 C118 -0.4(9) . . . . ?
C116 C117 C118 C119 0.6(9) . . . . ?
C117 C118 C119 C120 -0.5(10) . . . . ?
C116 C115 C120 C119 0.2(8) . . . . ?
C114 C115 C120 C119 -177.2(5) . . . . ?
C116 C115 C120 C107 176.7(5) . . . . ?
C114 C115 C120 C107 -0.7(8) . . . . ?
C118 C119 C120 C115 0.1(9) . . . . ?
C118 C119 C120 C107 -176.6(6) . . . . ?
O9 C107 C120 C115 147.4(5) . . . . ?
C106 C107 C120 C115 -95.9(7) . . . . ?
C108 C107 C120 C115 20.8(8) . . . . ?
O9 C107 C120 C119 -36.1(7) . . . . ?
C106 C107 C120 C119 80.6(7) . . . . ?
C108 C107 C120 C119 -162.7(5) . . . . ?
C106 C107 O9 C121 172.3(5) . . . . ?
C120 C107 O9 C121 -68.9(6) . . . . ?
C108 C107 O9 C121 58.1(7) . . . . ?
C123 C114 O10 C122 178.7(5) . . . . ?
C113 C114 O10 C122 -63.9(7) . . . . ?
C115 C114 O10 C122 62.3(6) . . . . ?
O10 C114 C123 C124 -166(11) . . . . ?
C113 C114 C123 C124 75(12) . . . . ?
C115 C114 C123 C124 -47(12) . . . . ?
C114 C123 C124 C125 -11(17) . . . . ?
C123 C124 C125 C130 -16(8) . . . . ?
C123 C124 C125 C126 161(7) . . . . ?
C130 C125 C126 C127 2.1(11) . . . . ?
C124 C125 C126 C127 -175.4(7) . . . . ?
C125 C126 C127 C128 1.1(11) . . . . ?
C126 C127 C128 C129 -2.6(11) . . . . ?
C126 C127 C128 C131 172.8(6) . . . . ?
C127 C128 C129 C130 1.0(13) . . . . ?
C131 C128 C129 C130 -174.6(8) . . . . ?
C126 C125 C130 C129 -3.8(13) . . . . ?
C124 C125 C130 C129 173.7(8) . . . . ?
C128 C129 C130 C125 2.3(15) . . . . ?
C129 C128 C131 C132 35(9) . . . . ?
C127 C128 C131 C132 -140(8) . . . . ?
C128 C131 C132 C133 105(16) . . . . ?
C131 C132 C133 O11 -20(15) . . . . ?
C131 C132 C133 C134 -134(15) . . . . ?
C131 C132 C133 C146 102(15) . . . . ?
O11 C133 C134 C135 -94.4(7) . . . . ?
C132 C133 C134 C135 21.6(9) . . . . ?
C146 C133 C134 C135 145.7(6) . . . . ?
O11 C133 C134 C139 82.8(7) . . . . ?
C132 C133 C134 C139 -161.3(6) . . . . ?
C146 C133 C134 C139 -37.1(8) . . . . ?
C139 C134 C135 C136 -1.1(11) . . . . ?
C133 C134 C135 C136 176.0(7) . . . . ?
C134 C135 C136 C137 0.5(11) . . . . ?
C135 C136 C137 C138 -0.3(11) . . . . ?
C136 C137 C138 C139 0.9(12) . . . . ?
C137 C138 C139 C134 -1.4(11) . . . . ?
C137 C138 C139 C140 -179.7(7) . . . . ?
C135 C134 C139 C138 1.5(10) . . . . ?
C133 C134 C139 C138 -175.8(6) . . . . ?
C135 C134 C139 C140 179.8(6) . . . . ?
C133 C134 C139 C140 2.5(10) . . . . ?
C138 C139 C140 O12 90.6(8) . . . . ?
C134 C139 C140 O12 -87.6(8) . . . . ?
C138 C139 C140 C149 -24.6(10) . . . . ?
C134 C139 C140 C149 157.2(7) . . . . ?
C138 C139 C140 C141 -147.9(7) . . . . ?
C134 C139 C140 C141 33.9(9) . . . . ?
O12 C140 C141 C146 79.9(8) . . . . ?
C149 C140 C141 C146 -158.4(7) . . . . ?
C139 C140 C141 C146 -35.4(10) . . . . ?
O12 C140 C141 C142 -99.4(8) . . . . ?
C149 C140 C141 C142 22.3(10) . . . . ?
C139 C140 C141 C142 145.2(7) . . . . ?
C146 C141 C142 C143 4.5(12) . . . . ?
C140 C141 C142 C143 -176.2(7) . . . . ?
C141 C142 C143 C144 -3.0(12) . . . . ?
C142 C143 C144 C145 0.0(12) . . . . ?
C143 C144 C145 C146 1.6(12) . . . . ?
C142 C141 C146 C145 -2.8(11) . . . . ?
C140 C141 C146 C145 177.8(7) . . . . ?
C142 C141 C146 C133 -179.3(6) . . . . ?
C140 C141 C146 C133 1.3(11) . . . . ?
C144 C145 C146 C141 -0.1(11) . . . . ?
C144 C145 C146 C133 176.4(7) . . . . ?
O11 C133 C146 C141 -79.4(9) . . . . ?
C132 C133 C146 C141 159.6(7) . . . . ?
C134 C133 C146 C141 36.0(9) . . . . ?
O11 C133 C146 C145 104.2(7) . . . . ?
C132 C133 C146 C145 -16.7(10) . . . . ?
C134 C133 C146 C145 -140.4(7) . . . . ?
C132 C133 O11 C147 62.1(8) . . . . ?
C134 C133 O11 C147 179.6(6) . . . . ?
C146 C133 O11 C147 -60.6(8) . . . . ?
C149 C140 O12 C148 -69.6(8) . . . . ?
C141 C140 O12 C148 54.1(8) . . . . ?
C139 C140 O12 C148 173.1(6) . . . . ?
O12 C140 C149 C150 -123(14) . . . . ?
C141 C140 C149 C150 112(14) . . . . ?
C139 C140 C149 C150 -10(15) . . . . ?
C140 C149 C150 C5 60(23) . . . . ?
C6 C5 C150 C149 -78(14) . . . . ?
C4 C5 C150 C149 102(14) . . . . ?
C151 C152 O13 C153 178.4(17) . . . . ?
C152 O13 C153 C154 175.9(18) . . . . ?
C155 C156 O14 C157 176.9(8) . . . . ?
C156 O14 C157 C158 178.6(8) . . . . ?
C159 C160 O15 C160 -71(11) . . . 2_457 ?
C159 C160 O15 C161 -13(2) . . . 2_457 ?
C159 C160 O15 C161 167(2) . . . . ?
C160 O15 C161 C162 -175(2) . . . . ?
C160 O15 C161 C162 5(2) 2_457 . . . ?
C161 O15 C161 C162 80(31) 2_457 . . . ?
C163 C164 O16 C164 145(13) . . . 2_767 ?
C163 C164 O16 C165 -23.3(18) . . . 2_767 ?
C163 C164 O16 C165 156.7(18) . . . . ?
C164 O16 C165 C166 92(2) 2_767 . . . ?
C164 O16 C165 C166 -88(2) . . . . ?
C165 O16 C165 C166 -83(42) 2_767 . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.082



_database_code_depnum_ccdc_archive 'CCDC 932805'