# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2-C2v
_database_code_depnum_ccdc_archive 'CCDC 1826428'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_block_code                ntl1723_JNS_457
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
2,4,6,8-Tetraethyl-1⁴,1⁶,5⁴,5⁶-tetra(3,4-dimethoxyphenyl)-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H72 O8, 0.5(H2 O)'
_chemical_formula_sum            'C68 H73 O8.50'
_chemical_formula_weight         1026.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3530(4)
_cell_length_b                   14.6695(4)
_cell_length_c                   16.1299(5)
_cell_angle_alpha                93.266(2)
_cell_angle_beta                 105.038(3)
_cell_angle_gamma                100.126(3)
_cell_volume                     2762.64(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    11140
_cell_measurement_theta_min      3.940
_cell_measurement_theta_max      74.707

_exptl_crystal_preparation       
;
Crystals were grown by diffusion of methanol into a chloroform solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2014)
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            31061
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.780
_diffrn_reflns_theta_max         74.814
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11056
_reflns_number_gt                8798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.9 (CCDC, 2016)'
_computing_publication_material  'enCIFer 1.6 (CCDC, 2016)'
_refine_special_details          
;
Two 3,4-methoxyphenyl groups were significantly disordered. Each was modelled 
over two sites with the use of geometric (FLAT, SAME) and ADP (EADP) 
constraints/restraints. A further methoxy group was rotationally disordered 
and the methyl was modelled over two sites. 
A water molecule between two 3,4-methoxyphenyl groups was modelled over 
three sites (total 0.5 occupancy), with the use of ADP (ISOR)
restraints. The water hydrogen atoms could not be located in the residual 
electron density map and were omitted from the model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+1.4115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11056
_refine_ls_number_parameters     906
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.049
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.25877(15) 0.71285(12) 0.62123(11) 0.0493(4) Uani 1 1 d . . . . .
O2 O 1.41929(13) 0.65177(11) 0.57517(10) 0.0420(4) Uani 1 1 d . . . . .
O7 O 0.54241(15) 0.74340(10) 0.38964(10) 0.0426(4) Uani 1 1 d . . . . .
O8 O 0.73986(14) 0.68973(11) 0.41777(11) 0.0451(4) Uani 1 1 d . . . . .
C1 C 1.09159(15) 0.44399(12) 0.25028(12) 0.0232(4) Uani 1 1 d . . . . .
C2 C 1.05267(15) 0.36383(12) 0.19164(12) 0.0244(4) Uani 1 1 d . . . . .
H2 H 1.0204 0.3707 0.1327 0.029 Uiso 1 1 calc R U . . .
C3 C 1.05847(15) 0.27427(12) 0.21464(12) 0.0238(4) Uani 1 1 d . . . . .
C4 C 1.10692(16) 0.26471(12) 0.30188(12) 0.0262(4) Uani 1 1 d . . . . .
C5 C 1.14583(17) 0.34428(13) 0.36097(12) 0.0298(4) Uani 1 1 d . . . . .
H5 H 1.1800 0.3375 0.4197 0.036 Uiso 1 1 calc R U . . .
C6 C 1.13693(16) 0.43360(12) 0.33784(12) 0.0256(4) Uani 1 1 d . . . . .
C7 C 1.02618(16) 0.19080(12) 0.14584(12) 0.0256(4) Uani 1 1 d . . . . .
H7 H 1.0760 0.1461 0.1691 0.031 Uiso 1 1 calc R U . A 1
C8 C 1.05454(17) 0.21796(13) 0.06202(13) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.9987 0.2544 0.0321 0.036 Uiso 1 1 calc R U . . .
H8B H 1.1313 0.2586 0.0770 0.036 Uiso 1 1 calc R U . . .
C9 C 1.0527(2) 0.13474(14) 0.00040(14) 0.0380(5) Uani 1 1 d . . . . .
H9A H 1.1104 0.0999 0.0285 0.057 Uiso 1 1 calc R U . . .
H9B H 1.0697 0.1567 -0.0520 0.057 Uiso 1 1 calc R U . . .
H9C H 0.9769 0.0941 -0.0149 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9061(13) 0.1359(8) 0.1179(7) 0.0176(14) Uani 0.5 1 d D . P B 1
C11 C 0.8130(15) 0.1795(10) 0.0924(9) 0.0181(12) Uani 0.5 1 d D . P B 1
H11 H 0.8265 0.2453 0.0919 0.022 Uiso 0.5 1 calc R U P B 1
C12 C 0.7010(15) 0.1295(9) 0.0676(8) 0.0188(14) Uani 0.5 1 d D . P B 1
C13 C 0.6829(9) 0.0332(7) 0.0691(5) 0.0322(15) Uani 0.5 1 d D . P B 1
H13 H 0.6071 -0.0023 0.0532 0.039 Uiso 0.5 1 calc R U P B 1
C14 C 0.7748(6) -0.0111(5) 0.0936(4) 0.0385(13) Uani 0.5 1 d D . P B 1
H14 H 0.7615 -0.0770 0.0931 0.046 Uiso 0.5 1 calc R U P B 1
C15 C 0.8855(8) 0.0396(7) 0.1186(5) 0.0307(14) Uani 0.5 1 d D . P B 1
H15 H 0.9477 0.0086 0.1364 0.037 Uiso 0.5 1 calc R U P B 1
C16 C 0.59655(15) 0.17769(11) 0.03681(12) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.5268 0.1301 0.0345 0.028 Uiso 1 1 calc R U . B 1
C17 C 0.59307(16) 0.19335(12) -0.05742(12) 0.0259(4) Uani 1 1 d . . . . .
H17A H 0.6621 0.2392 -0.0577 0.031 Uiso 1 1 calc R U . . .
H17B H 0.5961 0.1340 -0.0884 0.031 Uiso 1 1 calc R U . . .
C18 C 0.48763(18) 0.22788(14) -0.10644(13) 0.0328(4) Uani 1 1 d . . . . .
H18A H 0.4186 0.1858 -0.1024 0.049 Uiso 1 1 calc R U . . .
H18B H 0.4870 0.2294 -0.1672 0.049 Uiso 1 1 calc R U . . .
H18C H 0.4894 0.2907 -0.0812 0.049 Uiso 1 1 calc R U . . .
C19 C 0.59122(15) 0.26353(12) 0.09258(12) 0.0235(4) Uani 1 1 d . . . . .
C20 C 0.63853(15) 0.35321(12) 0.07868(12) 0.0236(4) Uani 1 1 d . . . . .
H20 H 0.6773 0.3598 0.0350 0.028 Uiso 1 1 calc R U . . .
C21 C 0.63141(14) 0.43379(11) 0.12610(11) 0.0216(3) Uani 1 1 d . . . . .
C22 C 0.57840(15) 0.42311(12) 0.19308(11) 0.0224(3) Uani 1 1 d . . . . .
C23 C 0.53160(15) 0.33409(12) 0.20755(12) 0.0240(4) Uani 1 1 d . . . . .
H23 H 0.4961 0.3273 0.2531 0.029 Uiso 1 1 calc R U . . .
C24 C 0.53482(15) 0.25435(12) 0.15758(12) 0.0234(4) Uani 1 1 d . . . . .
C25 C 0.67158(15) 0.53062(11) 0.10196(11) 0.0220(3) Uani 1 1 d . . . . .
H25 H 0.6162 0.5693 0.1120 0.026 Uiso 1 1 calc R U . . .
C26 C 0.66857(15) 0.53124(12) 0.00569(12) 0.0245(4) Uani 1 1 d . . . . .
H26A H 0.7283 0.4991 -0.0055 0.029 Uiso 1 1 calc R U . . .
H26B H 0.5935 0.4960 -0.0300 0.029 Uiso 1 1 calc R U . . .
C27 C 0.68781(17) 0.62918(13) -0.02144(13) 0.0290(4) Uani 1 1 d . . . . .
H27A H 0.6256 0.6597 -0.0148 0.044 Uiso 1 1 calc R U . . .
H27B H 0.6893 0.6257 -0.0820 0.044 Uiso 1 1 calc R U . . .
H27C H 0.7609 0.6652 0.0150 0.044 Uiso 1 1 calc R U . . .
C28 C 0.78883(15) 0.57988(11) 0.15725(11) 0.0220(3) Uani 1 1 d . . . . .
C29 C 0.88262(15) 0.53623(11) 0.17016(11) 0.0211(3) Uani 1 1 d . . . . .
H29 H 0.8715 0.4730 0.1476 0.025 Uiso 1 1 calc R U . . .
C30 C 0.99215(15) 0.58320(11) 0.21535(11) 0.0220(3) Uani 1 1 d . . . . .
C31 C 1.00660(16) 0.67519(12) 0.25074(12) 0.0255(4) Uani 1 1 d . . . . .
H31 H 1.0802 0.7074 0.2839 0.031 Uiso 1 1 calc R U . . .
C32 C 0.91432(17) 0.71996(12) 0.23791(13) 0.0292(4) Uani 1 1 d . . . . .
H32 H 0.9253 0.7830 0.2610 0.035 Uiso 1 1 calc R U . . .
C33 C 0.80633(16) 0.67283(12) 0.19144(12) 0.0268(4) Uani 1 1 d . . . . .
H33 H 0.7436 0.7039 0.1827 0.032 Uiso 1 1 calc R U . . .
C34 C 1.09671(15) 0.54046(11) 0.21933(12) 0.0229(3) Uani 1 1 d . . . . .
H34 H 1.1628 0.5828 0.2615 0.027 Uiso 1 1 calc R U . . .
C35 C 1.12272(16) 0.54124(12) 0.13040(12) 0.0260(4) Uani 1 1 d . . . . .
H35A H 1.1881 0.5101 0.1323 0.031 Uiso 1 1 calc R U . . .
H35B H 1.0556 0.5048 0.0859 0.031 Uiso 1 1 calc R U . . .
C36 C 1.15077(18) 0.63867(13) 0.10399(14) 0.0331(4) Uani 1 1 d . . . . .
H36A H 1.0861 0.6698 0.1013 0.050 Uiso 1 1 calc R U . . .
H36B H 1.1653 0.6344 0.0471 0.050 Uiso 1 1 calc R U . . .
H36C H 1.2189 0.6746 0.1465 0.050 Uiso 1 1 calc R U . . .
C37 C 1.16967(17) 0.51307(12) 0.40767(12) 0.0285(4) Uani 1 1 d . . . . .
C38 C 1.08466(19) 0.54942(15) 0.43086(14) 0.0374(5) Uani 1 1 d . . . . .
H38 H 1.0072 0.5290 0.3982 0.045 Uiso 1 1 calc R U . . .
C39 C 1.1123(2) 0.61639(16) 0.50258(16) 0.0437(5) Uani 1 1 d . . . . .
H39 H 1.0531 0.6402 0.5187 0.052 Uiso 1 1 calc R U . . .
C40 C 1.2240(2) 0.64798(14) 0.54989(13) 0.0365(5) Uani 1 1 d . . . . .
C41 C 1.31139(18) 0.61415(13) 0.52568(13) 0.0323(4) Uani 1 1 d . . . . .
C42 C 1.28358(18) 0.54601(13) 0.45561(13) 0.0309(4) Uani 1 1 d . . . . .
H42 H 1.3427 0.5215 0.4401 0.037 Uiso 1 1 calc R U . . .
C43 C 1.50905(19) 0.60673(17) 0.56573(15) 0.0419(5) Uani 1 1 d . . . . .
H43A H 1.4902 0.5410 0.5747 0.063 Uiso 1 1 calc R U . . .
H43B H 1.5805 0.6368 0.6084 0.063 Uiso 1 1 calc R U . . .
H43C H 1.5183 0.6114 0.5075 0.063 Uiso 1 1 calc R U . . .
C44 C 1.1806(3) 0.7207(3) 0.6680(2) 0.0802(12) Uani 1 1 d . . . . .
H44A H 1.1212 0.7515 0.6355 0.120 Uiso 1 1 calc R U . . .
H44B H 1.2199 0.7577 0.7236 0.120 Uiso 1 1 calc R U . . .
H44C H 1.1454 0.6586 0.6780 0.120 Uiso 1 1 calc R U . . .
O3 O 1.3689(3) 0.0603(2) 0.4216(2) 0.0388(7) Uani 0.5 1 d D . P C 1
O4 O 1.2014(3) -0.0658(2) 0.4379(2) 0.0397(7) Uani 0.5 1 d D . P C 1
C45 C 1.126(5) 0.1778(14) 0.3364(7) 0.028(4) Uani 0.5 1 d D . P C 1
C46 C 1.2391(9) 0.1617(7) 0.3627(4) 0.0267(17) Uani 0.5 1 d D . P C 1
H46 H 1.3006 0.2078 0.3574 0.032 Uiso 0.5 1 calc R U P C 1
C47 C 1.2614(5) 0.0809(4) 0.3959(4) 0.0281(13) Uani 0.5 1 d D . P C 1
C48 C 1.1713(6) 0.0127(4) 0.4043(4) 0.0297(13) Uani 0.5 1 d D . P C 1
C49 C 1.0627(5) 0.0259(4) 0.3798(4) 0.0327(12) Uani 0.5 1 d D . P C 1
H49 H 1.0014 -0.0201 0.3856 0.039 Uiso 0.5 1 calc R U P C 1
C50 C 1.0420(8) 0.1104(8) 0.3448(5) 0.035(2) Uani 0.5 1 d D . P C 1
H50 H 0.9654 0.1194 0.3268 0.042 Uiso 0.5 1 calc R U P C 1
C51 C 1.4616(4) 0.1297(3) 0.4140(3) 0.0410(10) Uani 0.5 1 d D . P C 1
H51A H 1.4495 0.1423 0.3536 0.062 Uiso 0.5 1 calc R U P C 1
H51B H 1.5334 0.1075 0.4335 0.062 Uiso 0.5 1 calc R U P C 1
H51C H 1.4656 0.1871 0.4499 0.062 Uiso 0.5 1 calc R U P C 1
C52 C 1.1152(4) -0.1333(3) 0.4543(4) 0.0480(12) Uani 0.5 1 d D . P C 1
H52A H 1.0839 -0.1060 0.4976 0.072 Uiso 0.5 1 calc R U P C 1
H52B H 1.1477 -0.1865 0.4759 0.072 Uiso 0.5 1 calc R U P C 1
H52C H 1.0541 -0.1542 0.4007 0.072 Uiso 0.5 1 calc R U P C 1
O5 O 0.3079(10) -0.0904(6) 0.2269(7) 0.0339(14) Uani 0.5 1 d D . P D 2
O6 O 0.4755(2) 0.02454(18) 0.35844(17) 0.0312(6) Uani 0.5 1 d D . P D 2
C53 C 0.4687(7) 0.1666(7) 0.1753(7) 0.0218(5) Uani 0.5 1 d D . P D 2
C54 C 0.3744(3) 0.1133(3) 0.1154(3) 0.0223(7) Uani 0.5 1 d D . P D 2
H54 H 0.3494 0.1322 0.0594 0.027 Uiso 0.5 1 calc R U P D 2
C55 C 0.3155(3) 0.0315(3) 0.1370(3) 0.0241(8) Uani 0.5 1 d D . P D 2
H55 H 0.2508 -0.0048 0.0955 0.029 Uiso 0.5 1 calc R U P D 2
C56 C 0.3509(7) 0.0035(6) 0.2180(7) 0.0265(11) Uani 0.5 1 d D . P D 2
C57 C 0.4465(3) 0.0568(2) 0.2795(2) 0.0236(7) Uani 0.5 1 d D . P D 2
C58 C 0.5047(3) 0.1380(2) 0.2578(2) 0.0211(7) Uani 0.5 1 d D . P D 2
H58 H 0.5694 0.1744 0.2992 0.025 Uiso 0.5 1 calc R U P D 2
C59 C 0.1854(13) -0.110(2) 0.205(2) 0.042(3) Uani 0.5 1 d D . P D 2
H59A H 0.1590 -0.0610 0.2333 0.062 Uiso 0.5 1 calc R U P D 2
H59B H 0.1591 -0.1702 0.2246 0.062 Uiso 0.5 1 calc R U P D 2
H59C H 0.1544 -0.1134 0.1423 0.062 Uiso 0.5 1 calc R U P D 2
C60 C 0.5627(4) 0.0851(3) 0.4244(3) 0.0437(11) Uani 0.5 1 d D . P D 2
H60A H 0.6335 0.0972 0.4067 0.066 Uiso 0.5 1 calc R U P D 2
H60B H 0.5760 0.0557 0.4782 0.066 Uiso 0.5 1 calc R U P D 2
H60C H 0.5383 0.1441 0.4336 0.066 Uiso 0.5 1 calc R U P D 2
C61 C 0.56583(16) 0.50517(12) 0.24720(11) 0.0238(4) Uani 1 1 d . . . . .
C62 C 0.46046(17) 0.53062(13) 0.23560(13) 0.0290(4) Uani 1 1 d . . . . .
H62 H 0.3951 0.4941 0.1949 0.035 Uiso 1 1 calc R U . . .
C63 C 0.44914(18) 0.60924(13) 0.28295(13) 0.0310(4) Uani 1 1 d . . . . .
H63 H 0.3763 0.6257 0.2744 0.037 Uiso 1 1 calc R U . . .
C64 C 0.54348(19) 0.66336(13) 0.34228(12) 0.0305(4) Uani 1 1 d . . . . .
C65 C 0.64992(17) 0.63594(12) 0.35690(12) 0.0292(4) Uani 1 1 d . . . . .
C66 C 0.65969(16) 0.55738(12) 0.30939(12) 0.0269(4) Uani 1 1 d . . . . .
H66 H 0.7316 0.5390 0.3195 0.032 Uiso 1 1 calc R U . . .
C67 C 0.4390(3) 0.77876(17) 0.36725(17) 0.0541(7) Uani 1 1 d . . . . .
H67A H 0.4182 0.7860 0.3054 0.081 Uiso 1 1 calc R U . . .
H67B H 0.4504 0.8394 0.4005 0.081 Uiso 1 1 calc R U . . .
H67C H 0.3775 0.7352 0.3805 0.081 Uiso 1 1 calc R U . . .
C110 C 0.8993(13) 0.1413(8) 0.1349(8) 0.0176(14) Uani 0.5 1 d D . P B 2
C111 C 0.8074(15) 0.1850(10) 0.1053(9) 0.0181(12) Uani 0.5 1 d D . P B 2
H111 H 0.8219 0.2499 0.0999 0.022 Uiso 0.5 1 calc R U P B 2
C112 C 0.6944(15) 0.1360(9) 0.0832(8) 0.0188(14) Uani 0.5 1 d D . P B 2
C113 C 0.6754(9) 0.0419(7) 0.0956(5) 0.0322(15) Uani 0.5 1 d D . P B 2
H113 H 0.5993 0.0073 0.0818 0.039 Uiso 0.5 1 calc R U P B 2
C114 C 0.7653(6) -0.0019(5) 0.1277(4) 0.0385(13) Uani 0.5 1 d D . P B 2
H114 H 0.7508 -0.0654 0.1379 0.046 Uiso 0.5 1 calc R U P B 2
C115 C 0.8770(8) 0.0471(7) 0.1450(5) 0.0307(14) Uani 0.5 1 d D . P B 2
H115 H 0.9387 0.0159 0.1639 0.037 Uiso 0.5 1 calc R U P B 2
O103 O 0.9239(3) -0.0540(2) 0.3378(3) 0.0671(12) Uani 0.5 1 d D . P C 2
O104 O 1.1236(4) -0.1010(2) 0.4050(3) 0.0610(11) Uani 0.5 1 d D . P C 2
C145 C 1.113(5) 0.1670(14) 0.3310(7) 0.028(4) Uani 0.5 1 d D . P C 2
C146 C 1.0125(8) 0.1018(8) 0.3257(7) 0.039(2) Uani 0.5 1 d D . P C 2
H146 H 0.9400 0.1181 0.3044 0.047 Uiso 0.5 1 calc R U P C 2
C147 C 1.0194(6) 0.0140(5) 0.3515(5) 0.0479(18) Uani 0.5 1 d D . P C 2
C148 C 1.1249(7) -0.0103(5) 0.3842(5) 0.0422(17) Uani 0.5 1 d D . P C 2
C149 C 1.2219(8) 0.0527(5) 0.3915(6) 0.046(2) Uani 0.5 1 d D . P C 2
H149 H 1.2945 0.0373 0.4150 0.055 Uiso 0.5 1 calc R U P C 2
C150 C 1.2143(10) 0.1417(7) 0.3639(7) 0.041(3) Uani 0.5 1 d D . P C 2
H150 H 1.2829 0.1852 0.3686 0.049 Uiso 0.5 1 calc R U P C 2
C151 C 0.8975(5) -0.0774(5) 0.4118(4) 0.0681(16) Uani 0.5 1 d D . P C 2
H15A H 0.9591 -0.1038 0.4474 0.102 Uiso 0.5 1 calc R U P C 2
H15B H 0.8259 -0.1236 0.3973 0.102 Uiso 0.5 1 calc R U P C 2
H15C H 0.8886 -0.0217 0.4439 0.102 Uiso 0.5 1 calc R U P C 2
C152 C 1.2329(6) -0.1236(4) 0.4422(4) 0.0687(18) Uani 0.5 1 d D . P C 2
H15D H 1.2792 -0.1155 0.4011 0.103 Uiso 0.5 1 calc R U P C 2
H15E H 1.2225 -0.1884 0.4554 0.103 Uiso 0.5 1 calc R U P C 2
H15F H 1.2719 -0.0822 0.4954 0.103 Uiso 0.5 1 calc R U P C 2
O105 O 0.2969(10) -0.0766(6) 0.2454(7) 0.0339(14) Uani 0.5 1 d D . P D 1
O106 O 0.5258(3) -0.0607(2) 0.2656(2) 0.0482(8) Uani 0.5 1 d D . P D 1
C153 C 0.4786(7) 0.1600(7) 0.1748(7) 0.0218(5) Uani 0.5 1 d D . P D 1
C154 C 0.3606(3) 0.1418(3) 0.1547(3) 0.0291(8) Uani 0.5 1 d D . P D 1
H154 H 0.3196 0.1868 0.1291 0.035 Uiso 0.5 1 calc R U P D 1
C155 C 0.3006(4) 0.0578(3) 0.1715(3) 0.0311(9) Uani 0.5 1 d D . P D 1
H155 H 0.2195 0.0466 0.1574 0.037 Uiso 0.5 1 calc R U P D 1
C156 C 0.3576(7) -0.0080(6) 0.2081(7) 0.0265(11) Uani 0.5 1 d D . P D 1
C157 C 0.4774(4) 0.0091(3) 0.2286(3) 0.0337(9) Uani 0.5 1 d D . P D 1
C158 C 0.5368(3) 0.0920(3) 0.2114(3) 0.0306(8) Uani 0.5 1 d D . P D 1
H158 H 0.6179 0.1027 0.2246 0.037 Uiso 0.5 1 calc R U P D 1
C159 C 0.1853(13) -0.116(2) 0.192(2) 0.042(3) Uani 0.5 1 d D . P D 1
H15G H 0.1371 -0.0695 0.1867 0.062 Uiso 0.5 1 calc R U P D 1
H15H H 0.1519 -0.1691 0.2184 0.062 Uiso 0.5 1 calc R U P D 1
H15I H 0.1900 -0.1383 0.1350 0.062 Uiso 0.5 1 calc R U P D 1
C160 C 0.6469(5) -0.0466(4) 0.2927(5) 0.0663(17) Uani 0.5 1 d D . P D 1
H16A H 0.6771 -0.0394 0.2424 0.100 Uiso 0.5 1 calc R U P D 1
H16B H 0.6699 -0.1003 0.3207 0.100 Uiso 0.5 1 calc R U P D 1
H16C H 0.6773 0.0098 0.3336 0.100 Uiso 0.5 1 calc R U P D 1
C68 C 0.8477(2) 0.6686(2) 0.42871(19) 0.0386(6) Uani 0.75 1 d . . P E 2
H16D H 0.8482 0.6074 0.4501 0.058 Uiso 0.75 1 calc R U P E 2
H16E H 0.9045 0.7160 0.4705 0.058 Uiso 0.75 1 calc R U P E 2
H16F H 0.8663 0.6674 0.3732 0.058 Uiso 0.75 1 calc R U P E 2
O91 O 0.7935(6) -0.1315(4) 0.3448(5) 0.0501(18) Uani 0.25 1 d . . P F 3
O191 O 0.7274(7) -0.0636(5) 0.3484(6) 0.0255(17) Uani 0.15 1 d . U P G 4
C168 C 0.7876(9) 0.7732(5) 0.4209(5) 0.039(2) Uani 0.25 1 d . . P E 1
H16G H 0.7874 0.7883 0.3624 0.059 Uiso 0.25 1 calc R U P E 1
H16H H 0.8667 0.7828 0.4570 0.059 Uiso 0.25 1 calc R U P E 1
H16I H 0.7461 0.8137 0.4456 0.059 Uiso 0.25 1 calc R U P E 1
O291 O 0.7921(14) 0.0017(11) 0.3440(11) 0.046(4) Uani 0.1 1 d . U P H 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C40 1.374(2) . ?
O1 C44 1.386(3) . ?
O2 C41 1.363(2) . ?
O2 C43 1.422(3) . ?
O7 C64 1.368(2) . ?
O7 C67 1.431(3) . ?
O8 C168 1.255(8) . ?
O8 C65 1.363(2) . ?
O8 C68 1.390(3) . ?
C1 C2 1.395(2) . ?
C1 C6 1.406(3) . ?
C1 C34 1.524(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(3) . ?
C3 C7 1.528(2) . ?
C4 C5 1.393(3) . ?
C4 C45 1.453(13) . ?
C4 C145 1.542(14) . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C37 1.496(3) . ?
C7 C10 1.498(15) . ?
C7 C8 1.539(3) . ?
C7 C110 1.568(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.393(9) . ?
C10 C11 1.394(10) . ?
C11 C12 1.391(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(10) . ?
C12 C16 1.561(15) . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C112 1.495(15) . ?
C16 C19 1.527(2) . ?
C16 C17 1.541(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.524(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.398(2) . ?
C19 C24 1.402(2) . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(2) . ?
C21 C25 1.527(2) . ?
C22 C23 1.391(2) . ?
C22 C61 1.500(2) . ?
C23 C24 1.395(2) . ?
C23 H23 0.9500 . ?
C24 C53 1.484(11) . ?
C24 C153 1.511(11) . ?
C25 C28 1.518(2) . ?
C25 C26 1.544(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.522(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(2) . ?
C28 C33 1.400(2) . ?
C29 C30 1.393(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(2) . ?
C30 C34 1.521(2) . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.549(2) . ?
C34 H34 1.0000 . ?
C35 C36 1.522(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.380(3) . ?
C37 C42 1.402(3) . ?
C38 C39 1.403(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(3) . ?
C41 C42 1.394(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O3 C47 1.378(8) . ?
O3 C51 1.429(5) . ?
O4 C48 1.369(6) . ?
O4 C52 1.410(6) . ?
C45 C50 1.34(5) . ?
C45 C46 1.41(6) . ?
C46 C47 1.370(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(7) . ?
C48 C49 1.348(8) . ?
C49 C50 1.427(13) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O5 C56 1.416(9) . ?
O5 C59 1.434(12) . ?
O6 C57 1.365(4) . ?
O6 C60 1.430(5) . ?
C53 C54 1.383(11) . ?
C53 C58 1.401(11) . ?
C54 C55 1.400(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.404(10) . ?
C57 C58 1.392(5) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.386(3) . ?
C61 C66 1.391(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.408(3) . ?
C65 C66 1.388(3) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C110 C115 1.388(9) . ?
C110 C111 1.392(10) . ?
C111 C112 1.397(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.394(10) . ?
C113 C114 1.380(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(9) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
O103 C147 1.364(7) . ?
O103 C151 1.364(7) . ?
O104 C148 1.389(7) . ?
O104 C152 1.433(7) . ?
C145 C150 1.35(5) . ?
C145 C146 1.41(6) . ?
C146 C147 1.387(13) . ?
C146 H146 0.9500 . ?
C147 C148 1.391(8) . ?
C148 C149 1.352(8) . ?
C149 C150 1.414(13) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
O105 C156 1.406(9) . ?
O105 C159 1.423(13) . ?
O106 C157 1.364(5) . ?
O106 C160 1.418(6) . ?
C153 C154 1.382(9) . ?
C153 C158 1.401(9) . ?
C154 C155 1.400(5) . ?
C154 H154 0.9500 . ?
C155 C156 1.366(9) . ?
C155 H155 0.9500 . ?
C156 C157 1.403(9) . ?
C157 C158 1.387(5) . ?
C158 H158 0.9500 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C68 H16D 0.9800 . ?
C68 H16E 0.9800 . ?
C68 H16F 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C168 H16I 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
C40 O1 C44 117.2(2) . . ?
C41 O2 C43 117.56(17) . . ?
C64 O7 C67 116.35(18) . . ?
C168 O8 C65 130.7(5) . . ?
C65 O8 C68 118.48(18) . . ?
C2 C1 C6 118.07(15) . . ?
C2 C1 C34 120.96(16) . . ?
C6 C1 C34 120.65(16) . . ?
C3 C2 C1 123.77(17) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C2 C3 C4 117.81(16) . . ?
C2 C3 C7 120.90(16) . . ?
C4 C3 C7 120.91(15) . . ?
C5 C4 C3 118.87(16) . . ?
C5 C4 C45 115.8(9) . . ?
C3 C4 C45 125.3(7) . . ?
C5 C4 C145 121.2(8) . . ?
C3 C4 C145 119.9(8) . . ?
C4 C5 C6 123.00(17) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 118.40(17) . . ?
C5 C6 C37 118.69(16) . . ?
C1 C6 C37 122.81(16) . . ?
C10 C7 C3 120.1(4) . . ?
C10 C7 C8 105.3(4) . . ?
C3 C7 C8 111.67(14) . . ?
C3 C7 C110 109.4(4) . . ?
C8 C7 C110 115.3(4) . . ?
C10 C7 H7 106.3 . . ?
C3 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C9 C8 C7 113.59(15) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.6(11) . . ?
C15 C10 C7 120.0(11) . . ?
C11 C10 C7 121.3(10) . . ?
C12 C11 C10 121.9(12) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 118.2(11) . . ?
C11 C12 C16 122.1(10) . . ?
C13 C12 C16 119.7(11) . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.6(8) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 120.2(9) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C112 C16 C19 109.0(5) . . ?
C112 C16 C17 114.6(5) . . ?
C19 C16 C17 114.67(14) . . ?
C19 C16 C12 117.8(5) . . ?
C17 C16 C12 104.1(4) . . ?
C19 C16 H16 106.5 . . ?
C17 C16 H16 106.5 . . ?
C12 C16 H16 106.5 . . ?
C18 C17 C16 114.19(15) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.15(16) . . ?
C20 C19 C16 121.37(16) . . ?
C24 C19 C16 120.45(15) . . ?
C19 C20 C21 123.08(16) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 117.96(15) . . ?
C20 C21 C25 121.41(15) . . ?
C22 C21 C25 120.47(15) . . ?
C23 C22 C21 119.23(16) . . ?
C23 C22 C61 118.71(15) . . ?
C21 C22 C61 122.00(15) . . ?
C22 C23 C24 122.39(16) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C19 119.09(15) . . ?
C23 C24 C53 114.9(3) . . ?
C19 C24 C53 125.9(4) . . ?
C23 C24 C153 119.6(4) . . ?
C19 C24 C153 121.3(4) . . ?
C28 C25 C21 114.16(14) . . ?
C28 C25 C26 109.29(14) . . ?
C21 C25 C26 113.22(14) . . ?
C28 C25 H25 106.5 . . ?
C21 C25 H25 106.5 . . ?
C26 C25 H25 106.5 . . ?
C27 C26 C25 112.81(14) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.61(16) . . ?
C29 C28 C25 121.12(15) . . ?
C33 C28 C25 120.13(16) . . ?
C30 C29 C28 121.53(15) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 118.62(16) . . ?
C29 C30 C34 121.66(15) . . ?
C31 C30 C34 119.44(16) . . ?
C32 C31 C30 120.56(17) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.07(16) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.56(17) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C30 C34 C1 115.81(14) . . ?
C30 C34 C35 109.15(14) . . ?
C1 C34 C35 111.20(14) . . ?
C30 C34 H34 106.7 . . ?
C1 C34 H34 106.7 . . ?
C35 C34 H34 106.7 . . ?
C36 C35 C34 113.46(15) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.83(18) . . ?
C38 C37 C6 119.09(18) . . ?
C42 C37 C6 121.81(18) . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
O1 C40 C39 124.8(2) . . ?
O1 C40 C41 115.50(19) . . ?
C39 C40 C41 119.74(19) . . ?
O2 C41 C42 125.4(2) . . ?
O2 C41 C40 115.24(18) . . ?
C42 C41 C40 119.34(19) . . ?
C41 C42 C37 121.02(19) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 O3 C51 116.5(4) . . ?
C48 O4 C52 118.0(4) . . ?
C50 C45 C46 117.2(11) . . ?
C50 C45 C4 124(4) . . ?
C46 C45 C4 119(4) . . ?
C47 C46 C45 121.3(15) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 O3 124.2(6) . . ?
C46 C47 C48 119.8(7) . . ?
O3 C47 C48 115.9(6) . . ?
C49 C48 O4 123.8(6) . . ?
C49 C48 C47 120.3(6) . . ?
O4 C48 C47 115.9(6) . . ?
C48 C49 C50 118.6(6) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C45 C50 C49 122.7(18) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 O5 C59 111.5(13) . . ?
C57 O6 C60 116.2(3) . . ?
C54 C53 C58 119.4(8) . . ?
C54 C53 C24 123.4(8) . . ?
C58 C53 C24 117.2(7) . . ?
C53 C54 C55 120.3(6) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.1(7) . . ?
C55 C56 O5 116.1(8) . . ?
C57 C56 O5 121.5(8) . . ?
O6 C57 C58 124.2(3) . . ?
O6 C57 C56 116.4(5) . . ?
C58 C57 C56 119.3(5) . . ?
C57 C58 C53 120.6(5) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.84(17) . . ?
C62 C61 C22 120.50(17) . . ?
C66 C61 C22 120.66(16) . . ?
C61 C62 C63 120.82(19) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.29(18) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
O7 C64 C63 124.91(19) . . ?
O7 C64 C65 115.86(19) . . ?
C63 C64 C65 119.23(17) . . ?
O8 C65 C66 122.99(19) . . ?
O8 C65 C64 117.30(17) . . ?
C66 C65 C64 119.71(18) . . ?
C65 C66 C61 121.01(18) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
O7 C67 H67A 109.5 . . ?
O7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C115 C110 C111 118.6(11) . . ?
C115 C110 C7 118.5(11) . . ?
C111 C110 C7 122.4(10) . . ?
C110 C111 C112 121.8(12) . . ?
C110 C111 H111 119.1 . . ?
C112 C111 H111 119.1 . . ?
C113 C112 C111 117.9(11) . . ?
C113 C112 C16 119.5(11) . . ?
C111 C112 C16 122.1(10) . . ?
C114 C113 C112 121.1(9) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 119.9(8) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C114 C115 C110 120.6(9) . . ?
C114 C115 H115 119.7 . . ?
C110 C115 H115 119.7 . . ?
C147 O103 C151 113.6(5) . . ?
C148 O104 C152 116.0(5) . . ?
C150 C145 C146 117.8(11) . . ?
C150 C145 C4 121(4) . . ?
C146 C145 C4 121(4) . . ?
C147 C146 C145 120.1(15) . . ?
C147 C146 H146 120.0 . . ?
C145 C146 H146 120.0 . . ?
O103 C147 C146 121.3(7) . . ?
O103 C147 C148 117.7(6) . . ?
C146 C147 C148 120.7(6) . . ?
C149 C148 O104 123.6(7) . . ?
C149 C148 C147 119.6(6) . . ?
O104 C148 C147 116.8(6) . . ?
C148 C149 C150 119.3(8) . . ?
C148 C149 H149 120.3 . . ?
C150 C149 H149 120.3 . . ?
C145 C150 C149 122.4(18) . . ?
C145 C150 H150 118.8 . . ?
C149 C150 H150 118.8 . . ?
O103 C151 H15A 109.5 . . ?
O103 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
O103 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
O104 C152 H15D 109.5 . . ?
O104 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
O104 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C156 O105 C159 113.7(14) . . ?
C157 O106 C160 118.1(4) . . ?
C154 C153 C158 118.4(8) . . ?
C154 C153 C24 116.5(6) . . ?
C158 C153 C24 125.1(6) . . ?
C153 C154 C155 120.8(6) . . ?
C153 C154 H154 119.6 . . ?
C155 C154 H154 119.6 . . ?
C156 C155 C154 120.6(5) . . ?
C156 C155 H155 119.7 . . ?
C154 C155 H155 119.7 . . ?
C155 C156 C157 119.3(7) . . ?
C155 C156 O105 116.8(8) . . ?
C157 C156 O105 121.3(8) . . ?
O106 C157 C158 125.3(4) . . ?
O106 C157 C156 114.6(5) . . ?
C158 C157 C156 120.1(5) . . ?
C157 C158 C153 120.7(5) . . ?
C157 C158 H158 119.7 . . ?
C153 C158 H158 119.7 . . ?
O105 C159 H15G 109.5 . . ?
O105 C159 H15H 109.5 . . ?
H15G C159 H15H 109.5 . . ?
O105 C159 H15I 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
O106 C160 H16A 109.5 . . ?
O106 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
O106 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O8 C68 H16D 109.5 . . ?
O8 C68 H16E 109.5 . . ?
H16D C68 H16E 109.5 . . ?
O8 C68 H16F 109.5 . . ?
H16D C68 H16F 109.5 . . ?
H16E C68 H16F 109.5 . . ?
O8 C168 H16G 109.5 . . ?
O8 C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
O8 C168 H16I 109.5 . . ?
H16G C168 H16I 109.5 . . ?
H16H C168 H16I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.5(3) . . . . ?
C34 C1 C2 C3 172.11(16) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C3 C7 -173.34(16) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C7 C3 C4 C5 173.44(17) . . . . ?
C2 C3 C4 C45 -176(3) . . . . ?
C7 C3 C4 C45 -3(3) . . . . ?
C2 C3 C4 C145 179(3) . . . . ?
C7 C3 C4 C145 -8(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C45 C4 C5 C6 178(3) . . . . ?
C145 C4 C5 C6 -177(3) . . . . ?
C4 C5 C6 C1 -3.1(3) . . . . ?
C4 C5 C6 C37 173.42(18) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
C34 C1 C6 C5 -170.50(17) . . . . ?
C2 C1 C6 C37 -173.31(17) . . . . ?
C34 C1 C6 C37 13.1(3) . . . . ?
C2 C3 C7 C10 -91.8(6) . . . . ?
C4 C3 C7 C10 95.4(6) . . . . ?
C2 C3 C7 C8 32.1(2) . . . . ?
C4 C3 C7 C8 -140.66(17) . . . . ?
C2 C3 C7 C110 -96.7(6) . . . . ?
C4 C3 C7 C110 90.5(6) . . . . ?
C10 C7 C8 C9 -62.8(6) . . . . ?
C3 C7 C8 C9 165.31(16) . . . . ?
C110 C7 C8 C9 -69.0(6) . . . . ?
C3 C7 C10 C15 -127.5(6) . . . . ?
C8 C7 C10 C15 105.6(6) . . . . ?
C3 C7 C10 C11 51.2(6) . . . . ?
C8 C7 C10 C11 -75.7(5) . . . . ?
C15 C10 C11 C12 -0.2(3) . . . . ?
C7 C10 C11 C12 -178.9(7) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C10 C11 C12 C16 -178.4(8) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C16 C12 C13 C14 177.9(7) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C13 C14 C15 C10 -1.3(7) . . . . ?
C11 C10 C15 C14 0.7(5) . . . . ?
C7 C10 C15 C14 179.4(7) . . . . ?
C11 C12 C16 C19 -49.3(6) . . . . ?
C13 C12 C16 C19 132.1(6) . . . . ?
C11 C12 C16 C17 79.0(5) . . . . ?
C13 C12 C16 C17 -99.7(7) . . . . ?
C112 C16 C17 C18 175.0(6) . . . . ?
C19 C16 C17 C18 -57.8(2) . . . . ?
C12 C16 C17 C18 172.0(6) . . . . ?
C112 C16 C19 C20 98.0(6) . . . . ?
C17 C16 C19 C20 -32.0(2) . . . . ?
C12 C16 C19 C20 91.0(6) . . . . ?
C112 C16 C19 C24 -84.2(6) . . . . ?
C17 C16 C19 C24 145.78(17) . . . . ?
C12 C16 C19 C24 -91.2(6) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
C16 C19 C20 C21 177.37(16) . . . . ?
C19 C20 C21 C22 2.8(3) . . . . ?
C19 C20 C21 C25 -172.62(17) . . . . ?
C20 C21 C22 C23 -2.4(3) . . . . ?
C25 C21 C22 C23 173.08(16) . . . . ?
C20 C21 C22 C61 -179.56(16) . . . . ?
C25 C21 C22 C61 -4.1(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C61 C22 C23 C24 176.98(16) . . . . ?
C22 C23 C24 C19 2.7(3) . . . . ?
C22 C23 C24 C53 -172.9(4) . . . . ?
C22 C23 C24 C153 -177.8(4) . . . . ?
C20 C19 C24 C23 -2.2(3) . . . . ?
C16 C19 C24 C23 179.89(16) . . . . ?
C20 C19 C24 C53 172.8(4) . . . . ?
C16 C19 C24 C53 -5.0(5) . . . . ?
C20 C19 C24 C153 178.2(4) . . . . ?
C16 C19 C24 C153 0.4(5) . . . . ?
C20 C21 C25 C28 -100.71(19) . . . . ?
C22 C21 C25 C28 84.0(2) . . . . ?
C20 C21 C25 C26 25.2(2) . . . . ?
C22 C21 C25 C26 -150.14(16) . . . . ?
C28 C25 C26 C27 -61.91(19) . . . . ?
C21 C25 C26 C27 169.62(15) . . . . ?
C21 C25 C28 C29 51.3(2) . . . . ?
C26 C25 C28 C29 -76.66(19) . . . . ?
C21 C25 C28 C33 -133.18(17) . . . . ?
C26 C25 C28 C33 98.88(18) . . . . ?
C33 C28 C29 C30 -0.5(3) . . . . ?
C25 C28 C29 C30 175.11(15) . . . . ?
C28 C29 C30 C31 2.2(3) . . . . ?
C28 C29 C30 C34 -171.67(15) . . . . ?
C29 C30 C31 C32 -2.7(3) . . . . ?
C34 C30 C31 C32 171.31(16) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C31 C32 C33 C28 0.2(3) . . . . ?
C29 C28 C33 C32 -0.7(3) . . . . ?
C25 C28 C33 C32 -176.38(17) . . . . ?
C29 C30 C34 C1 -53.7(2) . . . . ?
C31 C30 C34 C1 132.46(17) . . . . ?
C29 C30 C34 C35 72.64(19) . . . . ?
C31 C30 C34 C35 -101.15(18) . . . . ?
C2 C1 C34 C30 93.1(2) . . . . ?
C6 C1 C34 C30 -93.5(2) . . . . ?
C2 C1 C34 C35 -32.2(2) . . . . ?
C6 C1 C34 C35 141.20(17) . . . . ?
C30 C34 C35 C36 61.79(19) . . . . ?
C1 C34 C35 C36 -169.23(15) . . . . ?
C5 C6 C37 C38 -104.5(2) . . . . ?
C1 C6 C37 C38 71.9(2) . . . . ?
C5 C6 C37 C42 69.6(2) . . . . ?
C1 C6 C37 C42 -114.1(2) . . . . ?
C42 C37 C38 C39 -1.6(3) . . . . ?
C6 C37 C38 C39 172.58(19) . . . . ?
C37 C38 C39 C40 1.1(3) . . . . ?
C44 O1 C40 C39 25.8(4) . . . . ?
C44 O1 C40 C41 -154.7(3) . . . . ?
C38 C39 C40 O1 -179.6(2) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C43 O2 C41 C42 -12.5(3) . . . . ?
C43 O2 C41 C40 166.87(18) . . . . ?
O1 C40 C41 O2 -1.4(3) . . . . ?
C39 C40 C41 O2 178.16(19) . . . . ?
O1 C40 C41 C42 178.05(18) . . . . ?
C39 C40 C41 C42 -2.4(3) . . . . ?
O2 C41 C42 C37 -178.74(18) . . . . ?
C40 C41 C42 C37 1.9(3) . . . . ?
C38 C37 C42 C41 0.1(3) . . . . ?
C6 C37 C42 C41 -173.92(17) . . . . ?
C5 C4 C45 C50 110.6(12) . . . . ?
C3 C4 C45 C50 -72.9(17) . . . . ?
C5 C4 C45 C46 -69.6(12) . . . . ?
C3 C4 C45 C46 106.9(17) . . . . ?
C50 C45 C46 C47 -0.4(3) . . . . ?
C4 C45 C46 C47 179.8(3) . . . . ?
C45 C46 C47 O3 179.0(5) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C51 O3 C47 C46 1.3(5) . . . . ?
C51 O3 C47 C48 -179.4(4) . . . . ?
C52 O4 C48 C49 -5.3(7) . . . . ?
C52 O4 C48 C47 175.0(4) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
O3 C47 C48 C49 -179.1(5) . . . . ?
C46 C47 C48 O4 179.9(4) . . . . ?
O3 C47 C48 O4 0.6(6) . . . . ?
O4 C48 C49 C50 -179.4(5) . . . . ?
C47 C48 C49 C50 0.2(7) . . . . ?
C46 C45 C50 C49 0.9(6) . . . . ?
C4 C45 C50 C49 -179.3(5) . . . . ?
C48 C49 C50 C45 -0.8(8) . . . . ?
C23 C24 C53 C54 115.7(4) . . . . ?
C19 C24 C53 C54 -59.6(5) . . . . ?
C23 C24 C53 C58 -63.8(4) . . . . ?
C19 C24 C53 C58 120.9(5) . . . . ?
C58 C53 C54 C55 0.0(2) . . . . ?
C24 C53 C54 C55 -179.5(5) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C54 C55 C56 C57 -0.1(6) . . . . ?
C54 C55 C56 O5 -163.2(7) . . . . ?
C59 O5 C56 C55 -59.4(17) . . . . ?
C59 O5 C56 C57 137.8(16) . . . . ?
C60 O6 C57 C58 7.7(5) . . . . ?
C60 O6 C57 C56 -171.7(5) . . . . ?
C55 C56 C57 O6 179.6(4) . . . . ?
O5 C56 C57 O6 -18.3(9) . . . . ?
C55 C56 C57 C58 0.2(7) . . . . ?
O5 C56 C57 C58 162.3(6) . . . . ?
O6 C57 C58 C53 -179.5(4) . . . . ?
C56 C57 C58 C53 -0.1(6) . . . . ?
C54 C53 C58 C57 0.0(5) . . . . ?
C24 C53 C58 C57 179.6(4) . . . . ?
C23 C22 C61 C62 -71.5(2) . . . . ?
C21 C22 C61 C62 105.7(2) . . . . ?
C23 C22 C61 C66 109.0(2) . . . . ?
C21 C22 C61 C66 -73.9(2) . . . . ?
C66 C61 C62 C63 2.4(3) . . . . ?
C22 C61 C62 C63 -177.11(17) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C67 O7 C64 C63 -8.4(3) . . . . ?
C67 O7 C64 C65 171.88(19) . . . . ?
C62 C63 C64 O7 177.57(18) . . . . ?
C62 C63 C64 C65 -2.7(3) . . . . ?
C168 O8 C65 C66 116.5(6) . . . . ?
C68 O8 C65 C66 4.4(3) . . . . ?
C168 O8 C65 C64 -62.9(6) . . . . ?
C68 O8 C65 C64 -175.0(2) . . . . ?
O7 C64 C65 O8 1.7(3) . . . . ?
C63 C64 C65 O8 -178.07(17) . . . . ?
O7 C64 C65 C66 -177.71(17) . . . . ?
C63 C64 C65 C66 2.5(3) . . . . ?
O8 C65 C66 C61 -179.25(17) . . . . ?
C64 C65 C66 C61 0.1(3) . . . . ?
C62 C61 C66 C65 -2.6(3) . . . . ?
C22 C61 C66 C65 176.95(16) . . . . ?
C3 C7 C110 C115 -124.3(7) . . . . ?
C8 C7 C110 C115 108.9(7) . . . . ?
C3 C7 C110 C111 63.7(6) . . . . ?
C8 C7 C110 C111 -63.1(7) . . . . ?
C115 C110 C111 C112 -2.0(7) . . . . ?
C7 C110 C111 C112 170.0(8) . . . . ?
C110 C111 C112 C113 3.1(7) . . . . ?
C110 C111 C112 C16 -168.9(8) . . . . ?
C19 C16 C112 C113 126.9(7) . . . . ?
C17 C16 C112 C113 -103.1(8) . . . . ?
C19 C16 C112 C111 -61.3(6) . . . . ?
C17 C16 C112 C111 68.7(7) . . . . ?
C111 C112 C113 C114 -0.8(9) . . . . ?
C16 C112 C113 C114 171.4(7) . . . . ?
C112 C113 C114 C115 -2.5(10) . . . . ?
C113 C114 C115 C110 3.6(10) . . . . ?
C111 C110 C115 C114 -1.4(9) . . . . ?
C7 C110 C115 C114 -173.7(6) . . . . ?
C5 C4 C145 C150 -66(2) . . . . ?
C3 C4 C145 C150 116.1(9) . . . . ?
C5 C4 C145 C146 113.1(12) . . . . ?
C3 C4 C145 C146 -65.1(18) . . . . ?
C150 C145 C146 C147 -1.7(12) . . . . ?
C4 C145 C146 C147 179.5(8) . . . . ?
C151 O103 C147 C146 -112.0(8) . . . . ?
C151 O103 C147 C148 74.4(9) . . . . ?
C145 C146 C147 O103 -172.3(8) . . . . ?
C145 C146 C147 C148 1.1(13) . . . . ?
C152 O104 C148 C149 4.9(10) . . . . ?
C152 O104 C148 C147 -177.3(6) . . . . ?
O103 C147 C148 C149 174.1(7) . . . . ?
C146 C147 C148 C149 0.5(12) . . . . ?
O103 C147 C148 O104 -3.7(10) . . . . ?
C146 C147 C148 O104 -177.3(8) . . . . ?
O104 C148 C149 C150 176.3(7) . . . . ?
C147 C148 C149 C150 -1.4(11) . . . . ?
C146 C145 C150 C149 0.8(11) . . . . ?
C4 C145 C150 C149 179.6(7) . . . . ?
C148 C149 C150 C145 0.8(11) . . . . ?
C23 C24 C153 C154 68.8(9) . . . . ?
C19 C24 C153 C154 -111.6(7) . . . . ?
C23 C24 C153 C158 -109.3(7) . . . . ?
C19 C24 C153 C158 70.2(10) . . . . ?
C158 C153 C154 C155 0.9(13) . . . . ?
C24 C153 C154 C155 -177.4(5) . . . . ?
C153 C154 C155 C156 -0.2(12) . . . . ?
C154 C155 C156 C157 -0.1(14) . . . . ?
C154 C155 C156 O105 162.1(7) . . . . ?
C159 O105 C156 C155 46.9(19) . . . . ?
C159 O105 C156 C157 -151.3(16) . . . . ?
C160 O106 C157 C158 3.1(7) . . . . ?
C160 O106 C157 C156 -176.5(7) . . . . ?
C155 C156 C157 O106 179.3(8) . . . . ?
O105 C156 C157 O106 17.9(12) . . . . ?
C155 C156 C157 C158 -0.3(13) . . . . ?
O105 C156 C157 C158 -161.7(7) . . . . ?
O106 C157 C158 C153 -178.6(6) . . . . ?
C156 C157 C158 C153 1.0(10) . . . . ?
C154 C153 C158 C157 -1.3(11) . . . . ?
C24 C153 C158 C157 176.8(6) . . . . ?





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-C4
_database_code_depnum_ccdc_archive 'CCDC 1826429'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_block_code                ntl1721_JNS_459
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
rac-2,4,6,8-Tetraethyl-1⁴,3⁶,5⁶,7⁶-tetra(3,4-dimethoxyphenyl)-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H72 O8, 2(C H Cl3)'
_chemical_formula_sum            'C70 H74 Cl6 O8'
_chemical_formula_weight         1255.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6525(4)
_cell_length_b                   15.3663(4)
_cell_length_c                   17.4716(5)
_cell_angle_alpha                109.493(3)
_cell_angle_beta                 102.788(3)
_cell_angle_gamma                99.544(2)
_cell_volume                     3253.02(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    12859
_cell_measurement_theta_min      4.778
_cell_measurement_theta_max      74.337
_exptl_crystal_preparation       
;
Crystals were grown by diffusion of methanol into a chloroform solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.841
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2014)
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            24041
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.439
_diffrn_reflns_theta_max         74.188
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12810
_reflns_number_gt                10680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.9 (CCDC, 2016)'
_computing_publication_material  'enCIFer 1.6 (CCDC, 2016)'
_refine_special_details          
;
One methoxy group was modelled over two sites with the use of ADP (EADP) 
constraints. One chloroform molecule was modelled over two sites without 
restraints. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+1.3008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12810
_refine_ls_number_parameters     812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.056

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.30203(4) -0.41162(3) 0.58082(3) 0.03496(12) Uani 1 1 d . . . . .
Cl2 Cl -0.14212(4) -0.48754(4) 0.65357(4) 0.04124(13) Uani 1 1 d . . . . .
Cl3 Cl -0.34107(5) -0.51781(4) 0.68534(4) 0.04330(14) Uani 1 1 d . . . . .
Cl4 Cl 0.53740(13) 0.24462(13) 0.65312(16) 0.0703(5) Uani 0.5 1 d . . P A 1
Cl5 Cl 0.46492(11) 0.04737(9) 0.62697(10) 0.0468(3) Uani 0.5 1 d . . P A 1
Cl6 Cl 0.41278(15) 0.19244(11) 0.75220(9) 0.0669(4) Uani 0.5 1 d . . P A 1
Cl7 Cl 0.52292(14) 0.26055(10) 0.70841(11) 0.0624(4) Uani 0.5 1 d . . P B 2
Cl8 Cl 0.61380(12) 0.18322(14) 0.57413(11) 0.0690(4) Uani 0.5 1 d . . P B 2
Cl9 Cl 0.44129(16) 0.06400(11) 0.58987(14) 0.0678(4) Uani 0.5 1 d . . P B 2
O4 O 0.30478(9) 0.06186(8) 0.92990(8) 0.0209(2) Uani 1 1 d . . . . .
O6 O -0.30082(10) -0.25686(9) 0.79079(8) 0.0247(3) Uani 1 1 d . . . . .
O7 O 0.36177(10) 0.32815(9) 0.54619(8) 0.0248(3) Uani 1 1 d . . . . .
O8 O 0.50160(10) 0.10788(9) 1.00223(9) 0.0244(3) Uani 1 1 d . . . . .
O9 O -0.13977(11) -0.22410(9) 0.74027(9) 0.0294(3) Uani 1 1 d . . . . .
O10 O 0.35409(10) 0.17597(9) 0.42032(8) 0.0263(3) Uani 1 1 d . . . . .
O12 O 0.44595(11) 0.74491(9) 0.61974(9) 0.0317(3) Uani 1 1 d . . . . .
O24A O 0.435(6) 0.900(5) 0.730(5) 0.0466(5) Uani 0.5 1 d . . P C 1
O24B O 0.435(6) 0.900(5) 0.730(5) 0.0466(5) Uani 0.5 1 d . . P C 2
C1 C -0.01065(14) 0.20034(11) 0.60963(11) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.07122(14) 0.15633(12) 0.60977(11) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.08929(15) 0.10597(13) 0.66281(12) 0.0250(4) Uani 1 1 d . . . . .
H3 H 0.1440 0.0750 0.6626 0.030 Uiso 1 1 calc R U . . .
C4 C 0.02862(15) 0.10069(13) 0.71540(12) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.0418 0.0655 0.7504 0.028 Uiso 1 1 calc R U . . .
C5 C -0.05162(14) 0.14604(11) 0.71820(11) 0.0191(3) Uani 1 1 d . . . . .
C6 C -0.07034(14) 0.19499(12) 0.66427(11) 0.0193(3) Uani 1 1 d . . . . .
H6 H -0.1253 0.2256 0.6647 0.023 Uiso 1 1 calc R U . . .
C7 C -0.11374(13) 0.14018(12) 0.77979(11) 0.0189(3) Uani 1 1 d . . . . .
H7 H -0.1486 0.0711 0.7626 0.023 Uiso 1 1 calc R U . . .
C8 C -0.19952(14) 0.19338(13) 0.77833(12) 0.0225(3) Uani 1 1 d . . . . .
H8A H -0.1668 0.2629 0.8003 0.027 Uiso 1 1 calc R U . . .
H8B H -0.2426 0.1735 0.7187 0.027 Uiso 1 1 calc R U . . .
C9 C -0.26975(15) 0.17464(14) 0.83108(12) 0.0254(4) Uani 1 1 d . . . . .
H9A H -0.3040 0.1062 0.8086 0.038 Uiso 1 1 calc R U . . .
H9B H -0.3225 0.2105 0.8281 0.038 Uiso 1 1 calc R U . . .
H9C H -0.2278 0.1952 0.8904 0.038 Uiso 1 1 calc R U . . .
C10 C -0.03856(13) 0.17397(12) 0.86902(10) 0.0176(3) Uani 1 1 d . . . . .
C11 C -0.04194(13) 0.12039(12) 0.92009(11) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.02897(14) 0.15767(12) 1.00188(11) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.0253 0.1237 1.0381 0.024 Uiso 1 1 calc R U . . .
C13 C 0.10449(14) 0.24331(12) 1.03093(11) 0.0200(3) Uani 1 1 d . . . . .
H13 H 0.1518 0.2670 1.0866 0.024 Uiso 1 1 calc R U . . .
C14 C 0.11181(13) 0.29518(11) 0.97926(11) 0.0176(3) Uani 1 1 d . . . . .
C15 C 0.03808(13) 0.26025(12) 0.89985(11) 0.0184(3) Uani 1 1 d . . . . .
H15 H 0.0398 0.2964 0.8652 0.022 Uiso 1 1 calc R U . . .
C16 C 0.20172(13) 0.38402(12) 1.01049(11) 0.0188(3) Uani 1 1 d . . . . .
H16 H 0.2630 0.3698 1.0428 0.023 Uiso 1 1 calc R U . . .
C17 C 0.18050(15) 0.47013(12) 1.07526(11) 0.0233(4) Uani 1 1 d . . . . .
H17A H 0.1208 0.4876 1.0458 0.028 Uiso 1 1 calc R U . . .
H17B H 0.1610 0.4511 1.1198 0.028 Uiso 1 1 calc R U . . .
C18 C 0.27390(18) 0.55749(13) 1.11740(12) 0.0317(4) Uani 1 1 d . . . . .
H18A H 0.3357 0.5388 1.1401 0.048 Uiso 1 1 calc R U . . .
H18B H 0.2602 0.6060 1.1639 0.048 Uiso 1 1 calc R U . . .
H18C H 0.2858 0.5838 1.0753 0.048 Uiso 1 1 calc R U . . .
C19 C 0.23456(13) 0.40768(11) 0.94000(10) 0.0171(3) Uani 1 1 d . . . . .
C20 C 0.31861(13) 0.37909(12) 0.91421(11) 0.0189(3) Uani 1 1 d . . . . .
C21 C 0.35581(14) 0.41419(13) 0.85896(12) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.4142 0.3970 0.8429 0.027 Uiso 1 1 calc R U . . .
C22 C 0.30913(14) 0.47350(12) 0.82725(11) 0.0208(3) Uani 1 1 d . . . . .
H22 H 0.3374 0.4982 0.7914 0.025 Uiso 1 1 calc R U . . .
C23 C 0.22127(13) 0.49751(11) 0.84715(10) 0.0166(3) Uani 1 1 d . . . . .
C24 C 0.18627(13) 0.46442(11) 0.90412(10) 0.0174(3) Uani 1 1 d . . . . .
H24 H 0.1272 0.4811 0.9192 0.021 Uiso 1 1 calc R U . . .
C25 C 0.17070(13) 0.55901(11) 0.80614(10) 0.0171(3) Uani 1 1 d . . . . .
H25 H 0.2272 0.6161 0.8169 0.021 Uiso 1 1 calc R U . . .
C26 C 0.08718(13) 0.59718(12) 0.84381(11) 0.0193(3) Uani 1 1 d . . . . .
H26A H 0.0489 0.6249 0.8068 0.023 Uiso 1 1 calc R U . . .
H26B H 0.0367 0.5432 0.8443 0.023 Uiso 1 1 calc R U . . .
C27 C 0.13324(15) 0.67320(13) 0.93421(12) 0.0244(4) Uani 1 1 d . . . . .
H27A H 0.1751 0.6476 0.9703 0.037 Uiso 1 1 calc R U . . .
H27B H 0.0768 0.6909 0.9571 0.037 Uiso 1 1 calc R U . . .
H27C H 0.1773 0.7298 0.9332 0.037 Uiso 1 1 calc R U . . .
C28 C 0.12784(13) 0.50572(11) 0.70974(10) 0.0167(3) Uani 1 1 d . . . . .
C29 C 0.15013(13) 0.54781(12) 0.65305(11) 0.0177(3) Uani 1 1 d . . . . .
C30 C 0.10909(13) 0.49308(12) 0.56536(11) 0.0198(3) Uani 1 1 d . . . . .
H30 H 0.1229 0.5209 0.5265 0.024 Uiso 1 1 calc R U . . .
C31 C 0.04945(13) 0.40028(12) 0.53406(11) 0.0197(3) Uani 1 1 d . . . . .
H31 H 0.0225 0.3654 0.4743 0.024 Uiso 1 1 calc R U . . .
C32 C 0.02815(13) 0.35691(12) 0.58926(11) 0.0181(3) Uani 1 1 d . . . . .
C33 C 0.06735(13) 0.41099(12) 0.67632(11) 0.0180(3) Uani 1 1 d . . . . .
H33 H 0.0525 0.3826 0.7145 0.022 Uiso 1 1 calc R U . . .
C34 C -0.03492(14) 0.25276(12) 0.55049(11) 0.0209(3) Uani 1 1 d . . . . .
H34 H -0.0123 0.2209 0.4999 0.025 Uiso 1 1 calc R U . . .
C35 C -0.15132(15) 0.24509(14) 0.51609(13) 0.0285(4) Uani 1 1 d . . . . .
H35A H -0.1779 0.2734 0.5645 0.034 Uiso 1 1 calc R U . . .
H35B H -0.1595 0.2829 0.4801 0.034 Uiso 1 1 calc R U . . .
C36 C -0.2167(2) 0.14248(17) 0.46411(16) 0.0462(6) Uani 1 1 d . . . . .
H36A H -0.1892 0.1131 0.4172 0.069 Uiso 1 1 calc R U . . .
H36B H -0.2890 0.1425 0.4410 0.069 Uiso 1 1 calc R U . . .
H36C H -0.2139 0.1059 0.5006 0.069 Uiso 1 1 calc R U . . .
C37 C 0.14120(15) 0.16026(13) 0.55564(12) 0.0230(4) Uani 1 1 d . . . . .
C38 C 0.13879(17) 0.07917(13) 0.48895(13) 0.0305(4) Uani 1 1 d . . . . .
H38 H 0.0894 0.0208 0.4754 0.037 Uiso 1 1 calc R U . . .
C39 C 0.20814(17) 0.08207(13) 0.44137(13) 0.0294(4) Uani 1 1 d . . . . .
H39 H 0.2053 0.0259 0.3955 0.035 Uiso 1 1 calc R U . . .
C40 C 0.28071(14) 0.16602(13) 0.46067(11) 0.0221(3) Uani 1 1 d . . . . .
C41 C 0.28474(13) 0.24911(12) 0.52948(11) 0.0203(3) Uani 1 1 d . . . . .
C42 C 0.21511(14) 0.24556(12) 0.57573(11) 0.0210(3) Uani 1 1 d . . . . .
H42 H 0.2175 0.3016 0.6216 0.025 Uiso 1 1 calc R U . . .
C43 C 0.35618(16) 0.09192(14) 0.35384(13) 0.0302(4) Uani 1 1 d . . . . .
H43A H 0.3668 0.0428 0.3766 0.045 Uiso 1 1 calc R U . . .
H43B H 0.4132 0.1074 0.3310 0.045 Uiso 1 1 calc R U . . .
H43C H 0.2899 0.0680 0.3084 0.045 Uiso 1 1 calc R U . . .
C44 C 0.37209(15) 0.41108(13) 0.61887(13) 0.0275(4) Uani 1 1 d . . . . .
H44A H 0.3072 0.4310 0.6119 0.041 Uiso 1 1 calc R U . . .
H44B H 0.4293 0.4629 0.6246 0.041 Uiso 1 1 calc R U . . .
H44C H 0.3868 0.3962 0.6699 0.041 Uiso 1 1 calc R U . . .
C45 C -0.11308(14) 0.02253(12) 0.88786(11) 0.0191(3) Uani 1 1 d . . . . .
C46 C -0.09324(14) -0.05389(12) 0.82744(11) 0.0202(3) Uani 1 1 d . . . . .
H46 H -0.0353 -0.0421 0.8073 0.024 Uiso 1 1 calc R U . . .
C47 C -0.15599(14) -0.14565(12) 0.79675(11) 0.0207(3) Uani 1 1 d . . . . .
C48 C -0.24358(14) -0.16377(12) 0.82518(11) 0.0204(3) Uani 1 1 d . . . . .
C49 C -0.26356(14) -0.08897(13) 0.88488(11) 0.0224(3) Uani 1 1 d . . . . .
H49 H -0.3221 -0.1003 0.9045 0.027 Uiso 1 1 calc R U . . .
C50 C -0.19780(14) 0.00347(12) 0.91644(11) 0.0223(3) Uani 1 1 d . . . . .
H50 H -0.2116 0.0540 0.9582 0.027 Uiso 1 1 calc R U . . .
C51 C -0.06180(19) -0.20757(15) 0.70059(16) 0.0396(5) Uani 1 1 d . . . . .
H51A H -0.0768 -0.1637 0.6725 0.059 Uiso 1 1 calc R U . . .
H51B H -0.0614 -0.2683 0.6583 0.059 Uiso 1 1 calc R U . . .
H51C H 0.0064 -0.1793 0.7437 0.059 Uiso 1 1 calc R U . . .
C52 C -0.39524(16) -0.27638(15) 0.81210(14) 0.0337(4) Uani 1 1 d . . . . .
H52A H -0.3788 -0.2625 0.8732 0.051 Uiso 1 1 calc R U . . .
H52B H -0.4326 -0.3439 0.7800 0.051 Uiso 1 1 calc R U . . .
H52C H -0.4389 -0.2361 0.7978 0.051 Uiso 1 1 calc R U . . .
C53 C 0.36935(14) 0.31140(12) 0.94216(11) 0.0204(3) Uani 1 1 d . . . . .
C54 C 0.47588(14) 0.33521(13) 0.98053(12) 0.0238(4) Uani 1 1 d . . . . .
H54 H 0.5171 0.3971 0.9925 0.029 Uiso 1 1 calc R U . . .
C55 C 0.52308(14) 0.26855(13) 1.00170(12) 0.0247(4) Uani 1 1 d . . . . .
H55 H 0.5960 0.2857 1.0283 0.030 Uiso 1 1 calc R U . . .
C56 C 0.46431(14) 0.17837(13) 0.98418(11) 0.0206(3) Uani 1 1 d . . . . .
C57 C 0.35606(13) 0.15339(12) 0.94482(11) 0.0188(3) Uani 1 1 d . . . . .
C58 C 0.30988(13) 0.21933(12) 0.92407(11) 0.0199(3) Uani 1 1 d . . . . .
H58 H 0.2370 0.2021 0.8972 0.024 Uiso 1 1 calc R U . . .
C59 C 0.61165(16) 0.12122(16) 1.02190(17) 0.0369(5) Uani 1 1 d . . . . .
H59A H 0.6353 0.1327 0.9762 0.055 Uiso 1 1 calc R U . . .
H59B H 0.6291 0.0638 1.0274 0.055 Uiso 1 1 calc R U . . .
H59C H 0.6461 0.1763 1.0756 0.055 Uiso 1 1 calc R U . . .
C60 C 0.19613(14) 0.03236(13) 0.88704(13) 0.0265(4) Uani 1 1 d . . . . .
H60A H 0.1614 0.0755 0.9196 0.040 Uiso 1 1 calc R U . . .
H60B H 0.1677 -0.0330 0.8817 0.040 Uiso 1 1 calc R U . . .
H60C H 0.1845 0.0343 0.8303 0.040 Uiso 1 1 calc R U . . .
C61 C 0.22175(13) 0.64405(12) 0.67878(11) 0.0182(3) Uani 1 1 d . . . . .
C62 C 0.21408(15) 0.72847(13) 0.73591(12) 0.0239(4) Uani 1 1 d . . . . .
H62 H 0.1609 0.7272 0.7628 0.029 Uiso 1 1 calc R U . . .
C63 C 0.28384(17) 0.81563(13) 0.75440(13) 0.0309(4) Uani 1 1 d . . . . .
H63 H 0.2775 0.8729 0.7938 0.037 Uiso 1 1 calc R U . . .
C64 C 0.36185(16) 0.81944(13) 0.71599(13) 0.0290(4) Uani 1 1 d . . . . .
C65 C 0.36870(14) 0.73470(13) 0.65597(12) 0.0236(4) Uani 1 1 d . . . . .
C66 C 0.30008(14) 0.64909(12) 0.63861(11) 0.0205(3) Uani 1 1 d . . . . .
H66 H 0.3058 0.5920 0.5985 0.025 Uiso 1 1 calc R U . . .
C67A C 0.4520(5) 0.9793(4) 0.8079(4) 0.0406(12) Uani 0.5 1 d . . P C 1
H67A H 0.3918 1.0064 0.8045 0.061 Uiso 0.5 1 calc R U P C 1
H67B H 0.5144 1.0282 0.8174 0.061 Uiso 0.5 1 calc R U P C 1
H67C H 0.4616 0.9576 0.8552 0.061 Uiso 0.5 1 calc R U P C 1
C67B C 0.4157(5) 0.9930(4) 0.7789(4) 0.0406(12) Uani 0.5 1 d . . P C 2
H67D H 0.3464 0.9960 0.7510 0.061 Uiso 0.5 1 calc R U P C 2
H67E H 0.4683 1.0461 0.7807 0.061 Uiso 0.5 1 calc R U P C 2
H67F H 0.4200 0.9979 0.8370 0.061 Uiso 0.5 1 calc R U P C 2
C68 C 0.4470(2) 0.66172(15) 0.55170(17) 0.0452(6) Uani 1 1 d . . . . .
H68A H 0.4611 0.6127 0.5736 0.068 Uiso 1 1 calc R U . . .
H68B H 0.5013 0.6785 0.5268 0.068 Uiso 1 1 calc R U . . .
H68C H 0.3792 0.6370 0.5080 0.068 Uiso 1 1 calc R U . . .
C101 C -0.24732(15) -0.43836(14) 0.66830(12) 0.0271(4) Uani 1 1 d . . . . .
H101 H -0.2208 -0.3776 0.7200 0.033 Uiso 1 1 calc R U . . .
C102 C 0.4366(4) 0.1584(3) 0.6529(3) 0.0401(10) Uani 0.5 1 d . . P A 1
H102 H 0.3721 0.1524 0.6089 0.048 Uiso 0.5 1 calc R U P A 1
C103 C 0.5005(4) 0.1815(4) 0.6044(3) 0.0408(10) Uani 0.5 1 d . . P B 2
H103 H 0.4515 0.2015 0.5659 0.049 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C101 1.754(2) . ?
Cl2 C101 1.759(2) . ?
Cl3 C101 1.764(2) . ?
Cl4 C102 1.743(5) . ?
Cl5 C102 1.746(4) . ?
Cl6 C102 1.758(5) . ?
Cl7 C103 1.741(5) . ?
Cl8 C103 1.741(5) . ?
Cl9 C103 1.760(6) . ?
O4 C57 1.373(2) . ?
O4 C60 1.423(2) . ?
O6 C48 1.366(2) . ?
O6 C52 1.431(2) . ?
O7 C41 1.368(2) . ?
O7 C44 1.427(2) . ?
O8 C56 1.368(2) . ?
O8 C59 1.428(2) . ?
O9 C47 1.366(2) . ?
O9 C51 1.426(2) . ?
O10 C40 1.363(2) . ?
O10 C43 1.430(2) . ?
O12 C65 1.358(2) . ?
O12 C68 1.430(2) . ?
O24A C64 1.36(8) . ?
O24A C67A 1.43(7) . ?
O24B C64 1.36(8) . ?
O24B C67B 1.50(8) . ?
C1 C6 1.399(2) . ?
C1 C2 1.399(3) . ?
C1 C34 1.523(2) . ?
C2 C3 1.400(2) . ?
C2 C37 1.493(2) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(2) . ?
C5 C7 1.526(2) . ?
C6 H6 0.9500 . ?
C7 C10 1.526(2) . ?
C7 C8 1.536(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.526(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.399(2) . ?
C10 C11 1.404(2) . ?
C11 C12 1.402(2) . ?
C11 C45 1.493(2) . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 C16 1.523(2) . ?
C15 H15 0.9500 . ?
C16 C19 1.529(2) . ?
C16 C17 1.545(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.526(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.400(2) . ?
C19 C20 1.406(2) . ?
C20 C21 1.398(2) . ?
C20 C53 1.493(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(2) . ?
C23 C25 1.527(2) . ?
C24 H24 0.9500 . ?
C25 C28 1.528(2) . ?
C25 C26 1.541(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.530(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.401(2) . ?
C28 C29 1.410(2) . ?
C29 C30 1.404(2) . ?
C29 C61 1.492(2) . ?
C30 C31 1.376(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(2) . ?
C32 C34 1.524(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.539(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.525(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.383(3) . ?
C37 C42 1.399(3) . ?
C38 C39 1.396(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.415(3) . ?
C41 C42 1.383(2) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.383(2) . ?
C45 C46 1.404(2) . ?
C46 C47 1.379(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.414(2) . ?
C48 C49 1.383(3) . ?
C49 C50 1.401(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.388(3) . ?
C53 C58 1.403(2) . ?
C54 C55 1.403(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.411(2) . ?
C57 C58 1.383(2) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.385(2) . ?
C61 C66 1.408(2) . ?
C62 C63 1.399(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.406(3) . ?
C65 C66 1.378(2) . ?
C66 H66 0.9500 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C101 H101 1.0000 . ?
C102 H102 1.0000 . ?
C103 H103 1.0000 . ?

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
C57 O4 C60 116.78(13) . . ?
C48 O6 C52 116.70(14) . . ?
C41 O7 C44 116.55(14) . . ?
C56 O8 C59 116.21(14) . . ?
C47 O9 C51 117.13(14) . . ?
C40 O10 C43 116.88(14) . . ?
C65 O12 C68 116.32(15) . . ?
C64 O24A C67A 116(7) . . ?
C64 O24B C67B 116(6) . . ?
C6 C1 C2 119.03(15) . . ?
C6 C1 C34 120.45(15) . . ?
C2 C1 C34 120.52(15) . . ?
C1 C2 C3 119.11(16) . . ?
C1 C2 C37 123.10(16) . . ?
C3 C2 C37 117.80(16) . . ?
C4 C3 C2 120.83(17) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.22(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.73(16) . . ?
C4 C5 C7 118.71(15) . . ?
C6 C5 C7 123.55(15) . . ?
C5 C6 C1 122.05(16) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C10 C7 C5 108.99(14) . . ?
C10 C7 C8 111.70(14) . . ?
C5 C7 C8 114.43(14) . . ?
C10 C7 H7 107.1 . . ?
C5 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C9 C8 C7 113.06(14) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.06(16) . . ?
C15 C10 C7 118.54(14) . . ?
C11 C10 C7 122.37(15) . . ?
C12 C11 C10 118.55(16) . . ?
C12 C11 C45 119.17(15) . . ?
C10 C11 C45 122.13(15) . . ?
C13 C12 C11 121.24(15) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.76(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 117.70(16) . . ?
C15 C14 C16 123.22(15) . . ?
C13 C14 C16 119.03(15) . . ?
C14 C15 C10 122.55(15) . . ?
C14 C15 H15 118.7 . . ?
C10 C15 H15 118.7 . . ?
C14 C16 C19 114.74(14) . . ?
C14 C16 C17 110.79(14) . . ?
C19 C16 C17 112.60(13) . . ?
C14 C16 H16 106.0 . . ?
C19 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
C18 C17 C16 112.98(16) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.48(15) . . ?
C24 C19 C16 120.45(15) . . ?
C20 C19 C16 120.91(14) . . ?
C21 C20 C19 118.92(15) . . ?
C21 C20 C53 118.16(15) . . ?
C19 C20 C53 122.92(15) . . ?
C22 C21 C20 121.19(16) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.97(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 117.49(15) . . ?
C22 C23 C25 118.01(15) . . ?
C24 C23 C25 124.49(15) . . ?
C23 C24 C19 122.73(15) . . ?
C23 C24 H24 118.6 . . ?
C19 C24 H24 118.6 . . ?
C23 C25 C28 110.58(13) . . ?
C23 C25 C26 114.30(13) . . ?
C28 C25 C26 111.17(13) . . ?
C23 C25 H25 106.8 . . ?
C28 C25 H25 106.8 . . ?
C26 C25 H25 106.8 . . ?
C27 C26 C25 112.68(14) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.73(15) . . ?
C33 C28 C25 119.20(14) . . ?
C29 C28 C25 122.04(15) . . ?
C30 C29 C28 118.30(15) . . ?
C30 C29 C61 116.56(15) . . ?
C28 C29 C61 124.94(15) . . ?
C31 C30 C29 121.90(15) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 120.58(16) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 117.96(15) . . ?
C33 C32 C34 124.11(15) . . ?
C31 C32 C34 117.92(15) . . ?
C32 C33 C28 122.52(15) . . ?
C32 C33 H33 118.7 . . ?
C28 C33 H33 118.7 . . ?
C1 C34 C32 112.64(14) . . ?
C1 C34 C35 114.50(15) . . ?
C32 C34 C35 110.59(14) . . ?
C1 C34 H34 106.1 . . ?
C32 C34 H34 106.1 . . ?
C35 C34 H34 106.1 . . ?
C36 C35 C34 113.25(18) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 119.13(17) . . ?
C38 C37 C2 120.97(16) . . ?
C42 C37 C2 119.77(16) . . ?
C37 C38 C39 120.77(17) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 120.29(17) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
O10 C40 C39 125.07(16) . . ?
O10 C40 C41 115.48(15) . . ?
C39 C40 C41 119.40(16) . . ?
O7 C41 C42 124.76(16) . . ?
O7 C41 C40 115.43(15) . . ?
C42 C41 C40 119.79(16) . . ?
C41 C42 C37 120.61(16) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C44 H44A 109.5 . . ?
O7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 118.14(16) . . ?
C50 C45 C11 122.36(15) . . ?
C46 C45 C11 119.49(15) . . ?
C47 C46 C45 121.50(16) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
O9 C47 C46 124.93(16) . . ?
O9 C47 C48 115.30(15) . . ?
C46 C47 C48 119.76(15) . . ?
O6 C48 C49 125.65(16) . . ?
O6 C48 C47 115.21(15) . . ?
C49 C48 C47 119.13(16) . . ?
C48 C49 C50 120.25(16) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 121.20(16) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 118.96(15) . . ?
C54 C53 C20 121.29(16) . . ?
C58 C53 C20 119.60(16) . . ?
C53 C54 C55 120.48(16) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.36(17) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
O8 C56 C55 125.51(16) . . ?
O8 C56 C57 114.95(15) . . ?
C55 C56 C57 119.54(16) . . ?
O4 C57 C58 125.17(16) . . ?
O4 C57 C56 114.94(14) . . ?
C58 C57 C56 119.89(16) . . ?
C57 C58 C53 120.76(16) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
O8 C59 H59A 109.5 . . ?
O8 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O8 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.00(16) . . ?
C62 C61 C29 125.07(15) . . ?
C66 C61 C29 116.88(15) . . ?
C61 C62 C63 120.72(16) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.77(17) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
O24B C64 C63 126(4) . . ?
O24A C64 C63 126(4) . . ?
O24B C64 C65 115(4) . . ?
O24A C64 C65 115(4) . . ?
C63 C64 C65 119.13(17) . . ?
O12 C65 C66 124.88(16) . . ?
O12 C65 C64 115.47(16) . . ?
C66 C65 C64 119.64(16) . . ?
C65 C66 C61 121.69(16) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
O24A C67A H67A 109.5 . . ?
O24A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
O24A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
O24B C67B H67D 109.5 . . ?
O24B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
O24B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
O12 C68 H68A 109.5 . . ?
O12 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O12 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl1 C101 Cl2 110.65(11) . . ?
Cl1 C101 Cl3 111.06(11) . . ?
Cl2 C101 Cl3 109.97(11) . . ?
Cl1 C101 H101 108.4 . . ?
Cl2 C101 H101 108.4 . . ?
Cl3 C101 H101 108.4 . . ?
Cl4 C102 Cl5 110.9(3) . . ?
Cl4 C102 Cl6 110.9(3) . . ?
Cl5 C102 Cl6 109.9(3) . . ?
Cl4 C102 H102 108.4 . . ?
Cl5 C102 H102 108.4 . . ?
Cl6 C102 H102 108.4 . . ?
Cl7 C103 Cl8 112.4(3) . . ?
Cl7 C103 Cl9 111.2(3) . . ?
Cl8 C103 Cl9 109.5(3) . . ?
Cl7 C103 H103 107.9 . . ?
Cl8 C103 H103 107.9 . . ?
Cl9 C103 H103 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.8(3) . . . . ?
C34 C1 C2 C3 -177.86(16) . . . . ?
C6 C1 C2 C37 -178.26(16) . . . . ?
C34 C1 C2 C37 2.1(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C37 C2 C3 C4 179.02(17) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C3 C4 C5 C7 -178.07(17) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C7 C5 C6 C1 178.84(16) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C34 C1 C6 C5 178.77(15) . . . . ?
C4 C5 C7 C10 53.6(2) . . . . ?
C6 C5 C7 C10 -126.11(17) . . . . ?
C4 C5 C7 C8 179.44(16) . . . . ?
C6 C5 C7 C8 -0.3(2) . . . . ?
C10 C7 C8 C9 -63.65(19) . . . . ?
C5 C7 C8 C9 171.92(15) . . . . ?
C5 C7 C10 C15 48.93(19) . . . . ?
C8 C7 C10 C15 -78.50(19) . . . . ?
C5 C7 C10 C11 -129.33(16) . . . . ?
C8 C7 C10 C11 103.25(18) . . . . ?
C15 C10 C11 C12 2.8(2) . . . . ?
C7 C10 C11 C12 -178.91(15) . . . . ?
C15 C10 C11 C45 -172.66(15) . . . . ?
C7 C10 C11 C45 5.6(2) . . . . ?
C10 C11 C12 C13 -3.1(2) . . . . ?
C45 C11 C12 C13 172.54(15) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C13 C14 C15 2.9(2) . . . . ?
C12 C13 C14 C16 -174.53(15) . . . . ?
C13 C14 C15 C10 -3.2(2) . . . . ?
C16 C14 C15 C10 174.15(15) . . . . ?
C11 C10 C15 C14 0.3(2) . . . . ?
C7 C10 C15 C14 -178.01(15) . . . . ?
C15 C14 C16 C19 -25.2(2) . . . . ?
C13 C14 C16 C19 152.13(15) . . . . ?
C15 C14 C16 C17 103.69(18) . . . . ?
C13 C14 C16 C17 -78.99(18) . . . . ?
C14 C16 C17 C18 172.41(15) . . . . ?
C19 C16 C17 C18 -57.57(19) . . . . ?
C14 C16 C19 C24 87.78(18) . . . . ?
C17 C16 C19 C24 -40.2(2) . . . . ?
C14 C16 C19 C20 -96.93(18) . . . . ?
C17 C16 C19 C20 135.10(16) . . . . ?
C24 C19 C20 C21 4.8(2) . . . . ?
C16 C19 C20 C21 -170.54(15) . . . . ?
C24 C19 C20 C53 -174.19(16) . . . . ?
C16 C19 C20 C53 10.4(2) . . . . ?
C19 C20 C21 C22 -2.3(3) . . . . ?
C53 C20 C21 C22 176.83(17) . . . . ?
C20 C21 C22 C23 -2.2(3) . . . . ?
C21 C22 C23 C24 3.8(3) . . . . ?
C21 C22 C23 C25 -176.87(16) . . . . ?
C22 C23 C24 C19 -1.1(2) . . . . ?
C25 C23 C24 C19 179.64(15) . . . . ?
C20 C19 C24 C23 -3.2(2) . . . . ?
C16 C19 C24 C23 172.17(15) . . . . ?
C22 C23 C25 C28 64.27(19) . . . . ?
C24 C23 C25 C28 -116.50(17) . . . . ?
C22 C23 C25 C26 -169.39(15) . . . . ?
C24 C23 C25 C26 9.8(2) . . . . ?
C23 C25 C26 C27 69.90(18) . . . . ?
C28 C25 C26 C27 -164.06(14) . . . . ?
C23 C25 C28 C33 47.8(2) . . . . ?
C26 C25 C28 C33 -80.31(18) . . . . ?
C23 C25 C28 C29 -130.05(16) . . . . ?
C26 C25 C28 C29 101.88(17) . . . . ?
C33 C28 C29 C30 1.0(2) . . . . ?
C25 C28 C29 C30 178.83(14) . . . . ?
C33 C28 C29 C61 -173.61(15) . . . . ?
C25 C28 C29 C61 4.2(2) . . . . ?
C28 C29 C30 C31 -0.7(2) . . . . ?
C61 C29 C30 C31 174.33(15) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C31 C32 C33 1.2(2) . . . . ?
C30 C31 C32 C34 -177.72(15) . . . . ?
C31 C32 C33 C28 -0.9(2) . . . . ?
C34 C32 C33 C28 177.93(15) . . . . ?
C29 C28 C33 C32 -0.2(2) . . . . ?
C25 C28 C33 C32 -178.08(15) . . . . ?
C6 C1 C34 C32 93.16(19) . . . . ?
C2 C1 C34 C32 -87.23(19) . . . . ?
C6 C1 C34 C35 -34.3(2) . . . . ?
C2 C1 C34 C35 145.27(17) . . . . ?
C33 C32 C34 C1 -26.4(2) . . . . ?
C31 C32 C34 C1 152.45(15) . . . . ?
C33 C32 C34 C35 103.14(19) . . . . ?
C31 C32 C34 C35 -78.01(19) . . . . ?
C1 C34 C35 C36 -60.6(2) . . . . ?
C32 C34 C35 C36 170.88(17) . . . . ?
C1 C2 C37 C38 -111.7(2) . . . . ?
C3 C2 C37 C38 68.3(3) . . . . ?
C1 C2 C37 C42 72.5(2) . . . . ?
C3 C2 C37 C42 -107.5(2) . . . . ?
C42 C37 C38 C39 -0.7(3) . . . . ?
C2 C37 C38 C39 -176.57(19) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C43 O10 C40 C39 -1.1(3) . . . . ?
C43 O10 C40 C41 176.32(16) . . . . ?
C38 C39 C40 O10 177.68(19) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C44 O7 C41 C42 2.5(2) . . . . ?
C44 O7 C41 C40 -175.82(16) . . . . ?
O10 C40 C41 O7 0.0(2) . . . . ?
C39 C40 C41 O7 177.52(17) . . . . ?
O10 C40 C41 C42 -178.45(15) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
O7 C41 C42 C37 -177.66(16) . . . . ?
C40 C41 C42 C37 0.6(3) . . . . ?
C38 C37 C42 C41 0.2(3) . . . . ?
C2 C37 C42 C41 176.09(16) . . . . ?
C12 C11 C45 C50 74.1(2) . . . . ?
C10 C11 C45 C50 -110.4(2) . . . . ?
C12 C11 C45 C46 -104.78(19) . . . . ?
C10 C11 C45 C46 70.7(2) . . . . ?
C50 C45 C46 C47 0.2(3) . . . . ?
C11 C45 C46 C47 179.12(16) . . . . ?
C51 O9 C47 C46 -10.0(3) . . . . ?
C51 O9 C47 C48 171.16(18) . . . . ?
C45 C46 C47 O9 -177.64(16) . . . . ?
C45 C46 C47 C48 1.1(3) . . . . ?
C52 O6 C48 C49 6.7(3) . . . . ?
C52 O6 C48 C47 -174.44(16) . . . . ?
O9 C47 C48 O6 -1.3(2) . . . . ?
C46 C47 C48 O6 179.81(15) . . . . ?
O9 C47 C48 C49 177.60(16) . . . . ?
C46 C47 C48 C49 -1.3(3) . . . . ?
O6 C48 C49 C50 178.92(16) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C46 C45 C50 C49 -1.4(3) . . . . ?
C11 C45 C50 C49 179.74(16) . . . . ?
C48 C49 C50 C45 1.2(3) . . . . ?
C21 C20 C53 C54 55.1(2) . . . . ?
C19 C20 C53 C54 -125.84(19) . . . . ?
C21 C20 C53 C58 -120.29(19) . . . . ?
C19 C20 C53 C58 58.8(2) . . . . ?
C58 C53 C54 C55 -0.7(3) . . . . ?
C20 C53 C54 C55 -176.12(17) . . . . ?
C53 C54 C55 C56 0.4(3) . . . . ?
C59 O8 C56 C55 -15.5(3) . . . . ?
C59 O8 C56 C57 164.85(17) . . . . ?
C54 C55 C56 O8 -179.66(17) . . . . ?
C54 C55 C56 C57 -0.1(3) . . . . ?
C60 O4 C57 C58 2.3(2) . . . . ?
C60 O4 C57 C56 -177.43(15) . . . . ?
O8 C56 C57 O4 -0.6(2) . . . . ?
C55 C56 C57 O4 179.79(16) . . . . ?
O8 C56 C57 C58 179.71(15) . . . . ?
C55 C56 C57 C58 0.1(3) . . . . ?
O4 C57 C58 C53 179.93(15) . . . . ?
C56 C57 C58 C53 -0.4(3) . . . . ?
C54 C53 C58 C57 0.7(3) . . . . ?
C20 C53 C58 C57 176.21(15) . . . . ?
C30 C29 C61 C62 130.50(18) . . . . ?
C28 C29 C61 C62 -54.8(2) . . . . ?
C30 C29 C61 C66 -46.6(2) . . . . ?
C28 C29 C61 C66 128.15(18) . . . . ?
C66 C61 C62 C63 -1.5(3) . . . . ?
C29 C61 C62 C63 -178.50(18) . . . . ?
C61 C62 C63 C64 0.1(3) . . . . ?
C67B O24B C64 C63 -12(8) . . . . ?
C67B O24B C64 C65 168(4) . . . . ?
C67A O24A C64 C63 21(8) . . . . ?
C67A O24A C64 C65 -160(4) . . . . ?
C62 C63 C64 O24B -179(4) . . . . ?
C62 C63 C64 O24A -179(4) . . . . ?
C62 C63 C64 C65 1.8(3) . . . . ?
C68 O12 C65 C66 7.7(3) . . . . ?
C68 O12 C65 C64 -173.1(2) . . . . ?
O24B C64 C65 O12 -1(4) . . . . ?
O24A C64 C65 O12 -1(4) . . . . ?
C63 C64 C65 O12 178.5(2) . . . . ?
O24B C64 C65 C66 179(4) . . . . ?
O24A C64 C65 C66 179(4) . . . . ?
C63 C64 C65 C66 -2.2(3) . . . . ?
O12 C65 C66 C61 180.00(17) . . . . ?
C64 C65 C66 C61 0.8(3) . . . . ?
C62 C61 C66 C65 1.0(3) . . . . ?
C29 C61 C66 C65 178.30(16) . . . . ?





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1826430'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_block_code                ntl1726_JNS_467
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1⁴,7⁴:1⁶,3⁶:3⁴,5⁶:5⁴,7⁶-Tetrakis(4,5-dimethoxy[1,2]benzeno)-1⁶,5⁴-bis(3,4-dimethoxyphenyl)-2,4,6,8-tetraethyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C68 H68 O8), 3(C H Cl3)'
_chemical_formula_sum            'C139 H139 Cl9 O16'
_chemical_formula_weight         2384.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3309(4)
_cell_length_b                   18.0783(5)
_cell_length_c                   24.9943(5)
_cell_angle_alpha                72.549(2)
_cell_angle_beta                 80.550(2)
_cell_angle_gamma                75.159(2)
_cell_volume                     5944.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    16856
_cell_measurement_theta_min      3.690
_cell_measurement_theta_max      74.072
_exptl_crystal_preparation       
;
Crystals were grown by diffusion of methanol into a chloroform solution at 
room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;
_exptl_crystal_description       irregular
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             2508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.477
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2014)
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            45719
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.551
_diffrn_reflns_theta_max         74.266
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23441
_reflns_number_gt                17397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.9 (CCDC, 2016)'
_computing_publication_material  'enCIFer 1.6 (CCDC, 2016)'
_refine_special_details          
;
One 3,4-dimethoxyphenyl group, two methoxy groups and an ethyl group were 
disordered and modelled over two sites using geometric (SADI, FLAT, SAME) 
and ADP (EADP, DELU, ISOR, RIGU) constraints/restraints. Three chloroform 
molecules were geometrically restrained (SADI), of which one was modelled over 
two sites using geometric (DFIX) and ADP (EADP, RIGU) constraint/restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23441
_refine_ls_number_parameters     1632
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.3244
_refine_ls_wR_factor_gt          0.2920
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      2.789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.111
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 0.74198(12) 0.55241(8) 0.17792(6) 0.0753(4) Uani 1 1 d . . . . .
Cl02 Cl 0.75751(11) 0.44873(8) 0.28999(5) 0.0703(4) Uani 1 1 d . . . . .
Cl03 Cl 0.92923(10) 0.45607(10) 0.21081(8) 0.0807(4) Uani 1 1 d . . . . .
Cl04 Cl 1.04576(12) 0.44420(9) -0.05254(6) 0.0763(4) Uani 1 1 d . . . . .
Cl05 Cl 1.16437(13) 0.35686(14) 0.03883(8) 0.1041(6) Uani 1 1 d . . . . .
Cl06 Cl 1.06461(19) 0.27677(10) -0.00796(10) 0.1113(7) Uani 1 1 d . . . . .
Cl07 Cl 1.34941(19) -0.04200(14) 0.87861(9) 0.0641(5) Uani 0.6 1 d D U P A 1
Cl08 Cl 1.35229(18) -0.20818(12) 0.89817(10) 0.0717(5) Uani 0.6 1 d D U P A 1
Cl09 Cl 1.23162(16) -0.08815(17) 0.81650(11) 0.0700(6) Uani 0.6 1 d D U P A 1
O1 O 0.8417(2) 0.38617(18) 0.07042(11) 0.0456(6) Uani 1 1 d . . . . .
O2 O 0.96742(19) 0.28984(18) 0.13686(11) 0.0459(6) Uani 1 1 d . . . . .
O4 O 0.9703(2) 0.2336(2) 0.54862(12) 0.0557(8) Uani 1 1 d . . . . .
O5 O 0.0287(2) 0.5044(2) 0.59046(13) 0.0559(8) Uani 1 1 d . . . . .
O6 O 0.1591(2) 0.40400(18) 0.66870(11) 0.0452(6) Uani 1 1 d . . . . .
O7 O 0.1656(2) 0.78820(19) 0.18500(13) 0.0581(8) Uani 1 1 d . . . . .
O8 O 0.0537(2) 0.6971(2) 0.18347(14) 0.0612(9) Uani 1 1 d . . . . .
O101 O 1.0241(4) -0.1158(3) 1.07252(16) 0.0831(13) Uani 1 1 d . . . . .
O102 O 1.1454(3) -0.1620(3) 0.98733(17) 0.0869(14) Uani 1 1 d . . . . .
O105 O 0.57965(19) 0.50931(14) 0.52997(10) 0.0385(5) Uani 1 1 d . . . . .
O106 O 0.4497(2) 0.56200(16) 0.61155(12) 0.0489(7) Uani 1 1 d . . . . .
O107 O 0.6817(3) 0.3915(3) 0.94214(14) 0.0690(10) Uani 1 1 d . . . . .
O108 O 0.5436(2) 0.4058(2) 1.02125(11) 0.0500(7) Uani 1 1 d . . . . .
C1 C 0.5195(3) 0.2898(2) 0.24683(14) 0.0357(7) Uani 1 1 d . . . . .
C2 C 0.4198(3) 0.3122(2) 0.26005(15) 0.0382(7) Uani 1 1 d . . . . .
H2 H 0.3851 0.2722 0.2795 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3692(2) 0.3913(2) 0.24583(14) 0.0358(7) Uani 1 1 d . . . . .
C4 C 0.4212(3) 0.4493(2) 0.21779(15) 0.0370(7) Uani 1 1 d . . . . .
H4 H 0.3887 0.5037 0.2086 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5202(3) 0.4284(2) 0.20310(14) 0.0364(7) Uani 1 1 d . . . . .
H5 H 0.5543 0.4688 0.1835 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5701(2) 0.3497(2) 0.21655(14) 0.0352(7) Uani 1 1 d . . . . .
C7 C 0.5754(3) 0.2043(2) 0.26551(15) 0.0373(7) Uani 1 1 d . . . . .
H7 H 0.6219 0.1942 0.2327 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5151(3) 0.1401(2) 0.28201(18) 0.0468(9) Uani 1 1 d . . . . .
H8A H 0.5570 0.0880 0.2987 0.056 Uiso 1 1 calc R U . . .
H8B H 0.4623 0.1522 0.3111 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4712(4) 0.1342(3) 0.2326(2) 0.0619(12) Uani 1 1 d . . . . .
H9A H 0.4247 0.1839 0.2182 0.093 Uiso 1 1 calc R U . . .
H9B H 0.4379 0.0901 0.2450 0.093 Uiso 1 1 calc R U . . .
H9C H 0.5227 0.1249 0.2028 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6359(3) 0.2008(2) 0.31058(15) 0.0350(7) Uani 1 1 d . . . . .
C11 C 0.6123(2) 0.1672(2) 0.36773(15) 0.0355(7) Uani 1 1 d . . . . .
H11 H 0.5600 0.1408 0.3781 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6619(2) 0.17039(18) 0.41051(14) 0.0336(7) Uani 1 1 d . . . . .
C13 C 0.7416(2) 0.20720(19) 0.39439(15) 0.0339(7) Uani 1 1 d . . . . .
C14 C 0.7670(2) 0.2391(2) 0.33704(15) 0.0356(7) Uani 1 1 d . . . . .
H14 H 0.8219 0.2624 0.3264 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7152(3) 0.2378(2) 0.29514(14) 0.0361(7) Uani 1 1 d . . . . .
C16 C 0.6268(2) 0.13963(19) 0.47226(15) 0.0353(7) Uani 1 1 d . . . . .
H16 H 0.6770 0.1425 0.4946 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6197(3) 0.0519(2) 0.48911(17) 0.0425(8) Uani 1 1 d . . . . .
H17A H 0.5687 0.0464 0.4691 0.051 Uiso 1 1 calc R U . . .
H17B H 0.6821 0.0193 0.4773 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5961(3) 0.0209(2) 0.55213(18) 0.0479(9) Uani 1 1 d . . . . .
H18A H 0.6441 0.0293 0.5721 0.072 Uiso 1 1 calc R U . . .
H18B H 0.5975 -0.0361 0.5616 0.072 Uiso 1 1 calc R U . . .
H18C H 0.5313 0.0493 0.5633 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5330(2) 0.19396(18) 0.48865(13) 0.0323(6) Uani 1 1 d . . . . .
C20 C 0.4437(2) 0.19761(18) 0.47108(14) 0.0326(6) Uani 1 1 d . . . . .
H20 H 0.4411 0.1647 0.4483 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3583(2) 0.24787(18) 0.48590(13) 0.0317(6) Uani 1 1 d . . . . .
C22 C 0.3623(2) 0.29569(18) 0.52020(13) 0.0317(6) Uani 1 1 d . . . . .
C23 C 0.4503(3) 0.29163(19) 0.53837(14) 0.0347(7) Uani 1 1 d . . . . .
H23 H 0.4529 0.3238 0.5617 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5347(3) 0.24144(19) 0.52306(14) 0.0340(7) Uani 1 1 d . . . . .
H24 H 0.5941 0.2395 0.5362 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2613(2) 0.25442(19) 0.46605(14) 0.0330(6) Uani 1 1 d . . . . .
H25 H 0.2114 0.2586 0.4987 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2538(3) 0.1828(2) 0.44795(16) 0.0385(7) Uani 1 1 d . . . . .
H26A H 0.2922 0.1831 0.4112 0.046 Uiso 1 1 calc R U . . .
H26B H 0.2817 0.1334 0.4759 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1497(3) 0.1836(3) 0.4429(2) 0.0568(11) Uani 1 1 d . . . . .
H27A H 0.1116 0.1830 0.4793 0.085 Uiso 1 1 calc R U . . .
H27B H 0.1476 0.1365 0.4317 0.085 Uiso 1 1 calc R U . . .
H27C H 0.1226 0.2317 0.4144 0.085 Uiso 1 1 calc R U . . .
C28 C 0.2412(2) 0.33399(19) 0.42158(14) 0.0322(6) Uani 1 1 d . . . . .
C29 C 0.2508(2) 0.3402(2) 0.36399(15) 0.0346(7) Uani 1 1 d . . . . .
H29 H 0.2660 0.2927 0.3523 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2391(2) 0.4128(2) 0.32274(14) 0.0348(7) Uani 1 1 d . . . . .
C31 C 0.2124(2) 0.4828(2) 0.34026(15) 0.0351(7) Uani 1 1 d . . . . .
C32 C 0.2035(2) 0.47724(19) 0.39752(14) 0.0336(6) Uani 1 1 d . . . . .
H32 H 0.1871 0.5248 0.4091 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2179(2) 0.4039(2) 0.43890(14) 0.0337(7) Uani 1 1 d . . . . .
C34 C 0.2602(3) 0.4155(2) 0.26079(15) 0.0385(7) Uani 1 1 d . . . . .
H34 H 0.2387 0.4721 0.2390 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2024(3) 0.3661(3) 0.24295(17) 0.0497(9) Uani 1 1 d . . . . .
H35Y H 0.2267 0.3089 0.2608 0.060 Uiso 1 1 calc R U . . .
H35X H 0.1331 0.3805 0.2566 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2117(4) 0.3804(4) 0.1796(2) 0.0703(15) Uani 1 1 d . . . . .
H36A H 0.1981 0.4378 0.1615 0.105 Uiso 1 1 calc R U . . .
H36B H 0.1654 0.3566 0.1694 0.105 Uiso 1 1 calc R U . . .
H36C H 0.2778 0.3563 0.1668 0.105 Uiso 1 1 calc R U . . .
C37 C 0.6756(3) 0.3285(2) 0.19874(14) 0.0358(7) Uani 1 1 d . . . . .
C38 C 0.7082(3) 0.3665(2) 0.14298(15) 0.0374(7) Uani 1 1 d . . . . .
H38 H 0.6625 0.4030 0.1186 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8050(3) 0.3514(2) 0.12355(15) 0.0401(7) Uani 1 1 d . . . . .
C40 C 0.8731(3) 0.2994(2) 0.15980(16) 0.0398(7) Uani 1 1 d . . . . .
C41 C 0.8424(3) 0.2626(2) 0.21424(15) 0.0388(7) Uani 1 1 d . . . . .
H41 H 0.8890 0.2273 0.2385 0.047 Uiso 1 1 calc R U . . .
C42 C 0.7429(3) 0.2762(2) 0.23502(15) 0.0376(7) Uani 1 1 d . . . . .
C43 C 0.7746(3) 0.4436(3) 0.03392(16) 0.0515(10) Uani 1 1 d . . . . .
H43A H 0.7268 0.4180 0.0272 0.077 Uiso 1 1 calc R U . . .
H43B H 0.8096 0.4660 -0.0020 0.077 Uiso 1 1 calc R U . . .
H43C H 0.7414 0.4862 0.0516 0.077 Uiso 1 1 calc R U . . .
C44 C 1.0392(3) 0.2432(3) 0.17377(19) 0.0509(10) Uani 1 1 d . . . . .
H44A H 1.0353 0.2670 0.2047 0.076 Uiso 1 1 calc R U . . .
H44B H 1.1036 0.2412 0.1530 0.076 Uiso 1 1 calc R U . . .
H44C H 1.0282 0.1891 0.1891 0.076 Uiso 1 1 calc R U . . .
C45 C 0.7987(2) 0.2159(2) 0.43567(14) 0.0359(7) Uani 1 1 d . . . . .
C46 C 0.8519(3) 0.1490(2) 0.47163(16) 0.0421(8) Uani 1 1 d . . . . .
H46 H 0.8497 0.0976 0.4702 0.051 Uiso 1 1 calc R U . . .
C47 C 0.9077(3) 0.1560(3) 0.50941(16) 0.0460(9) Uani 1 1 d . . . . .
C48 C 0.9120(3) 0.2312(3) 0.51105(16) 0.0449(8) Uani 1 1 d . . . . .
C49 C 0.8588(3) 0.2979(2) 0.47623(16) 0.0441(8) Uani 1 1 d . . . . .
H49 H 0.8612 0.3494 0.4776 0.053 Uiso 1 1 calc R U . . .
C50 C 0.8016(3) 0.2899(2) 0.43892(15) 0.0402(7) Uani 1 1 d . . . . .
H50 H 0.7643 0.3360 0.4156 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9195(7) 0.0111(4) 0.5549(4) 0.0657(18) Uani 0.6 1 d D . P B 1
H51A H 0.8490 0.0213 0.5639 0.099 Uiso 0.6 1 calc R U P B 1
H51B H 0.9508 -0.0302 0.5861 0.099 Uiso 0.6 1 calc R U P B 1
H51C H 0.9364 -0.0068 0.5205 0.099 Uiso 0.6 1 calc R U P B 1
C52 C 0.9903(4) 0.3093(4) 0.5434(2) 0.0645(13) Uani 1 1 d . . . . .
H52A H 1.0114 0.3331 0.5040 0.097 Uiso 1 1 calc R U . . .
H52B H 1.0416 0.3023 0.5671 0.097 Uiso 1 1 calc R U . . .
H52C H 0.9314 0.3443 0.5555 0.097 Uiso 1 1 calc R U . . .
C53 C 0.2733(2) 0.34985(19) 0.53746(14) 0.0325(6) Uani 1 1 d . . . . .
C54 C 0.2576(3) 0.3516(2) 0.59377(15) 0.0353(7) Uani 1 1 d . . . . .
H54 H 0.3020 0.3165 0.6194 0.042 Uiso 1 1 calc R U . . .
C55 C 0.1789(3) 0.4031(2) 0.61343(14) 0.0377(7) Uani 1 1 d . . . . .
C56 C 0.1135(2) 0.4549(2) 0.57531(16) 0.0406(8) Uani 1 1 d . . . . .
C57 C 0.1284(3) 0.4545(2) 0.51985(16) 0.0390(7) Uani 1 1 d . . . . .
H57 H 0.0846 0.4908 0.4943 0.047 Uiso 1 1 calc R U . . .
C58 C 0.2074(2) 0.4014(2) 0.49949(14) 0.0333(7) Uani 1 1 d . . . . .
C59 C 0.0302(3) 0.5501(2) 0.62694(17) 0.0457(8) Uani 1 1 d . . . . .
H59A H 0.0201 0.5189 0.6661 0.068 Uiso 1 1 calc R U . . .
H59B H -0.0215 0.5983 0.6194 0.068 Uiso 1 1 calc R U . . .
H59C H 0.0931 0.5648 0.6207 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2297(4) 0.3547(3) 0.70600(17) 0.0556(10) Uani 1 1 d . . . . .
H60A H 0.2297 0.2988 0.7113 0.083 Uiso 1 1 calc R U . . .
H60B H 0.2138 0.3672 0.7424 0.083 Uiso 1 1 calc R U . . .
H60C H 0.2940 0.3644 0.6899 0.083 Uiso 1 1 calc R U . . .
C61 C 0.1998(2) 0.5638(2) 0.29952(14) 0.0364(7) Uani 1 1 d . . . . .
C62 C 0.1292(3) 0.5905(2) 0.26121(16) 0.0439(8) Uani 1 1 d . . . . .
H62 H 0.0874 0.5573 0.2612 0.053 Uiso 1 1 calc R U . . .
C63 C 0.1201(3) 0.6656(3) 0.22311(17) 0.0479(9) Uani 1 1 d . . . . .
C64 C 0.1803(3) 0.7155(2) 0.22358(16) 0.0450(9) Uani 1 1 d . . . . .
C65 C 0.2500(3) 0.6887(2) 0.26128(15) 0.0411(8) Uani 1 1 d . . . . .
H65 H 0.2921 0.7216 0.2613 0.049 Uiso 1 1 calc R U . . .
C66 C 0.2590(3) 0.6134(2) 0.29940(15) 0.0380(7) Uani 1 1 d . . . . .
H66 H 0.3064 0.5960 0.3256 0.046 Uiso 1 1 calc R U . . .
C67 C 0.2286(4) 0.8391(3) 0.18444(19) 0.0572(11) Uani 1 1 d . . . . .
H67A H 0.2223 0.8483 0.2217 0.086 Uiso 1 1 calc R U . . .
H67B H 0.2104 0.8900 0.1562 0.086 Uiso 1 1 calc R U . . .
H67C H 0.2959 0.8136 0.1750 0.086 Uiso 1 1 calc R U . . .
C68 C -0.0055(4) 0.6470(4) 0.1797(2) 0.0742(16) Uani 1 1 d . . . . .
H68A H 0.0354 0.6007 0.1683 0.111 Uiso 1 1 calc R U . . .
H68B H -0.0517 0.6766 0.1517 0.111 Uiso 1 1 calc R U . . .
H68C H -0.0411 0.6292 0.2165 0.111 Uiso 1 1 calc R U . . .
C101 C 0.6940(4) -0.0196(3) 0.92163(15) 0.0494(10) Uani 1 1 d . . . . .
C102 C 0.6031(4) 0.0305(3) 0.91183(15) 0.0502(10) Uani 1 1 d . . . . .
H102 H 0.5619 0.0173 0.8916 0.060 Uiso 1 1 calc R U . . .
C103 C 0.5696(4) 0.0991(3) 0.93037(15) 0.0512(10) Uani 1 1 d . . . . .
C104 C 0.6317(4) 0.1158(3) 0.96102(16) 0.0549(11) Uani 1 1 d . . . . .
H104 H 0.6110 0.1610 0.9755 0.066 Uiso 1 1 calc R U . . .
C105 C 0.7227(4) 0.0673(3) 0.97050(16) 0.0556(11) Uani 1 1 d . . . . .
H105 H 0.7632 0.0805 0.9912 0.067 Uiso 1 1 calc R U . . .
C106 C 0.7568(4) 0.0005(3) 0.95099(16) 0.0522(10) Uani 1 1 d . . . . .
C107 C 0.7320(4) -0.0914(3) 0.89820(18) 0.0540(11) Uani 1 1 d . . . . .
H107 H 0.7695 -0.1341 0.9275 0.065 Uiso 1 1 calc R U . . .
C108 C 0.6552(4) -0.1266(3) 0.8843(2) 0.0643(13) Uani 1 1 d . . . . .
H10X H 0.6111 -0.0836 0.8593 0.077 Uiso 1 1 calc R U . . .
H10Y H 0.6880 -0.1662 0.8633 0.077 Uiso 1 1 calc R U . . .
C109 C 0.5988(5) -0.1639(4) 0.9329(3) 0.0746(15) Uani 1 1 d . . . . .
H10A H 0.6421 -0.2014 0.9603 0.112 Uiso 1 1 calc R U . . .
H10B H 0.5590 -0.1926 0.9217 0.112 Uiso 1 1 calc R U . . .
H10C H 0.5566 -0.1234 0.9499 0.112 Uiso 1 1 calc R U . . .
C110 C 0.8044(4) -0.0663(2) 0.84871(18) 0.0530(10) Uani 1 1 d . . . . .
C111 C 0.7850(4) -0.0491(2) 0.79249(19) 0.0601(12) Uani 1 1 d . . . . .
H111 H 0.7250 -0.0551 0.7847 0.072 Uiso 1 1 calc R U . . .
C112 C 0.8518(5) -0.0235(3) 0.74774(19) 0.0642(14) Uani 1 1 d . . . . .
C113 C 0.9412(4) -0.0135(3) 0.75917(18) 0.0669(15) Uani 1 1 d D . . . .
C114 C 0.9589(4) -0.0316(3) 0.81423(19) 0.0572(11) Uani 1 1 d . . . . .
H114 H 1.0193 -0.0266 0.8220 0.069 Uiso 1 1 calc R U . . .
C115 C 0.8929(4) -0.0573(3) 0.86010(18) 0.0556(11) Uani 1 1 d . . . . .
C116 C 0.8230(5) -0.0024(3) 0.6877(2) 0.0744(16) Uani 1 1 d D U . . .
H116 H 0.8845 0.0040 0.6630 0.089 Uiso 1 1 calc R U . C 1
C117 C 0.7910(6) -0.0664(4) 0.6718(4) 0.064(2) Uani 0.6 1 d D U P D 1
H11G H 0.7805 -0.0484 0.6313 0.076 Uiso 0.6 1 calc R U P D 1
H11E H 0.7287 -0.0750 0.6937 0.076 Uiso 0.6 1 calc R U P D 1
C118 C 0.8673(8) -0.1453(5) 0.6835(5) 0.072(2) Uani 0.6 1 d D U P D 1
H11A H 0.9298 -0.1364 0.6633 0.108 Uiso 0.6 1 calc R U P D 1
H11B H 0.8468 -0.1842 0.6705 0.108 Uiso 0.6 1 calc R U P D 1
H11C H 0.8738 -0.1655 0.7240 0.108 Uiso 0.6 1 calc R U P D 1
C119 C 0.6603(4) 0.0954(2) 0.69318(16) 0.0522(11) Uani 1 1 d . . . . .
H119 H 0.6326 0.0514 0.7135 0.063 Uiso 1 1 calc R U . . .
C120 C 0.6004(3) 0.1725(2) 0.68399(14) 0.0413(8) Uani 1 1 d . . . . .
C121 C 0.6418(3) 0.2380(2) 0.65357(13) 0.0367(7) Uani 1 1 d . . . . .
C122 C 0.7396(3) 0.2233(2) 0.63394(15) 0.0468(9) Uani 1 1 d . . . . .
H122 H 0.7683 0.2667 0.6135 0.056 Uiso 1 1 calc R U . . .
C123 C 0.7964(4) 0.1460(3) 0.64367(16) 0.0589(13) Uani 1 1 d . . . . .
H123 H 0.8627 0.1375 0.6294 0.071 Uiso 1 1 calc R U . . .
C124 C 0.7565(4) 0.0814(3) 0.67413(17) 0.0591(12) Uani 1 1 d . . . . .
C125 C 0.4959(3) 0.1875(2) 0.70708(15) 0.0435(8) Uani 1 1 d . . . . .
H125 H 0.4592 0.2297 0.6772 0.052 Uiso 1 1 calc R U . . .
C126 C 0.4499(4) 0.1148(3) 0.72172(18) 0.0551(11) Uani 1 1 d . . . . .
H12V H 0.4623 0.0930 0.6887 0.066 Uiso 1 1 calc R U . . .
H12W H 0.4825 0.0733 0.7530 0.066 Uiso 1 1 calc R U . . .
C127 C 0.3426(5) 0.1315(4) 0.7385(3) 0.0845(18) Uani 1 1 d . . . . .
H12A H 0.3299 0.1469 0.7738 0.127 Uiso 1 1 calc R U . . .
H12B H 0.3182 0.0837 0.7436 0.127 Uiso 1 1 calc R U . . .
H12C H 0.3098 0.1749 0.7089 0.127 Uiso 1 1 calc R U . . .
C128 C 0.4912(3) 0.2230(2) 0.75576(14) 0.0388(7) Uani 1 1 d . . . . .
C129 C 0.4793(3) 0.1794(3) 0.81184(15) 0.0452(9) Uani 1 1 d . . . . .
H129 H 0.4698 0.1269 0.8198 0.054 Uiso 1 1 calc R U . . .
C130 C 0.4808(3) 0.2097(3) 0.85698(15) 0.0429(8) Uani 1 1 d . . . . .
C131 C 0.4933(3) 0.2874(2) 0.84529(14) 0.0388(7) Uani 1 1 d . . . . .
C132 C 0.5053(3) 0.3317(2) 0.78850(14) 0.0351(7) Uani 1 1 d . . . . .
H132 H 0.5139 0.3844 0.7806 0.042 Uiso 1 1 calc R U . . .
C133 C 0.5049(2) 0.3012(2) 0.74378(13) 0.0335(6) Uani 1 1 d . . . . .
C134 C 0.4748(3) 0.1548(3) 0.91745(16) 0.0495(10) Uani 1 1 d . . . . .
H134 H 0.4605 0.1896 0.9435 0.059 Uiso 1 1 calc R U . . .
C135 C 0.3899(4) 0.1129(3) 0.92811(19) 0.0623(12) Uani 1 1 d . . . . .
H13X H 0.3990 0.0808 0.9010 0.075 Uiso 1 1 calc R U . . .
H13Y H 0.3896 0.0763 0.9666 0.075 Uiso 1 1 calc R U . . .
C136 C 0.2936(5) 0.1721(4) 0.9220(2) 0.0765(16) Uani 1 1 d . . . . .
H13A H 0.2874 0.2076 0.9459 0.115 Uiso 1 1 calc R U . . .
H13B H 0.2407 0.1436 0.9334 0.115 Uiso 1 1 calc R U . . .
H13C H 0.2902 0.2035 0.8826 0.115 Uiso 1 1 calc R U . . .
C137 C 0.8568(4) -0.0474(3) 0.95972(17) 0.0518(10) Uani 1 1 d . . . . .
C138 C 0.8921(4) -0.0607(3) 1.01227(19) 0.0610(13) Uani 1 1 d . . . . .
H138 H 0.8496 -0.0423 1.0412 0.073 Uiso 1 1 calc R U . . .
C139 C 0.9856(5) -0.0994(3) 1.0226(2) 0.0683(15) Uani 1 1 d . . . . .
C140 C 1.0481(4) -0.1250(3) 0.9800(2) 0.0702(16) Uani 1 1 d . . . . .
C141 C 1.0155(4) -0.1129(3) 0.9287(2) 0.0632(13) Uani 1 1 d . . . . .
H141 H 1.0586 -0.1314 0.9000 0.076 Uiso 1 1 calc R U . . .
C142 C 0.9199(4) -0.0737(3) 0.91797(19) 0.0563(11) Uani 1 1 d . . . . .
C143 C 0.9591(7) -0.1019(4) 1.1202(3) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.9957 -0.1159 1.1530 0.148 Uiso 0.5 1 calc R U P . .
H14B H 0.9263 -0.0456 1.1121 0.148 Uiso 0.5 1 calc R U P . .
H14C H 0.9108 -0.1345 1.1281 0.148 Uiso 0.5 1 calc R U P . .
H14I H 0.8928 -0.0814 1.1091 0.148 Uiso 0.5 1 calc R U P . .
H14H H 0.9622 -0.1518 1.1501 0.148 Uiso 0.5 1 calc R U P . .
H14G H 0.9777 -0.0628 1.1340 0.148 Uiso 0.5 1 calc R U P . .
C144 C 1.1614(7) -0.2294(5) 1.0289(4) 0.069(2) Uani 0.6 1 d . . P E 1
H14D H 1.1535 -0.2166 1.0651 0.104 Uiso 0.6 1 calc R U P E 1
H14E H 1.2275 -0.2598 1.0227 0.104 Uiso 0.6 1 calc R U P E 1
H14F H 1.1149 -0.2611 1.0295 0.104 Uiso 0.6 1 calc R U P E 1
O103 O 1.1001(4) 0.2144(5) 0.6620(3) 0.0566(15) Uani 0.6 1 d D U P F 1
O104 O 1.2471(5) 0.1329(4) 0.6179(3) 0.080(2) Uani 0.6 1 d D . P F 1
C145 C 1.0202(6) 0.0219(5) 0.7202(3) 0.0535(19) Uani 0.6 1 d D U P F 1
C146 C 1.0232(7) 0.1023(5) 0.7083(4) 0.0512(13) Uani 0.6 1 d D U P F 1
H146 H 0.9716 0.1354 0.7250 0.061 Uiso 0.6 1 calc R U P F 1
C147 C 1.0946(6) 0.1371(5) 0.6744(3) 0.0528(13) Uani 0.6 1 d D U P F 1
C148 C 1.1768(7) 0.0940(5) 0.6495(4) 0.070(2) Uani 0.6 1 d D U P F 1
C149 C 1.1767(9) 0.0149(6) 0.6583(5) 0.094(4) Uani 0.6 1 d D U P F 1
H149 H 1.2279 -0.0170 0.6404 0.113 Uiso 0.6 1 calc R U P F 1
C150 C 1.1035(9) -0.0193(5) 0.6928(4) 0.081(3) Uani 0.6 1 d D U P F 1
H150 H 1.1096 -0.0746 0.6985 0.097 Uiso 0.6 1 calc R U P F 1
C151 C 1.3327(7) 0.0904(6) 0.6053(5) 0.0627(19) Uani 0.6 1 d D U P F 1
H15G H 1.3474 0.0414 0.6357 0.094 Uiso 0.6 1 calc R U P F 1
H15H H 1.3822 0.1211 0.6006 0.094 Uiso 0.6 1 calc R U P F 1
H15I H 1.3323 0.0771 0.5701 0.094 Uiso 0.6 1 calc R U P F 1
C152 C 1.0225(7) 0.2645(5) 0.6883(4) 0.0555(17) Uani 0.6 1 d D U P F 1
H15D H 0.9603 0.2641 0.6770 0.083 Uiso 0.6 1 calc R U P F 1
H15E H 1.0325 0.3189 0.6763 0.083 Uiso 0.6 1 calc R U P F 1
H15F H 1.0221 0.2444 0.7293 0.083 Uiso 0.6 1 calc R U P F 1
C153 C 0.5220(2) 0.3505(2) 0.68521(13) 0.0324(6) Uani 1 1 d . U . . .
C154 C 0.4796(3) 0.4321(2) 0.67281(14) 0.0365(7) Uani 1 1 d . U . . .
H154 H 0.4362 0.4522 0.7008 0.044 Uiso 1 1 calc R U . . .
C155 C 0.4987(3) 0.4840(2) 0.62175(15) 0.0374(7) Uani 1 1 d . U . . .
C156 C 0.5634(3) 0.4550(2) 0.57963(13) 0.0336(6) Uani 1 1 d . U . . .
C157 C 0.6050(3) 0.3749(2) 0.59078(13) 0.0334(6) Uani 1 1 d . U . . .
H157 H 0.6478 0.3553 0.5624 0.040 Uiso 1 1 calc R U . . .
C158 C 0.5857(2) 0.32102(19) 0.64339(13) 0.0314(6) Uani 1 1 d . U . . .
C159 C 0.6424(3) 0.4790(2) 0.48683(15) 0.0401(7) Uani 1 1 d . . . . .
H15A H 0.7075 0.4561 0.4993 0.060 Uiso 1 1 calc R U . . .
H15B H 0.6454 0.5224 0.4523 0.060 Uiso 1 1 calc R U . . .
H15C H 0.6171 0.4379 0.4794 0.060 Uiso 1 1 calc R U . . .
C160 C 0.4985(4) 0.6122(2) 0.6239(2) 0.0549(10) Uani 1 1 d . . . . .
H16A H 0.5168 0.5900 0.6626 0.082 Uiso 1 1 calc R U . . .
H16B H 0.4558 0.6650 0.6202 0.082 Uiso 1 1 calc R U . . .
H16C H 0.5569 0.6165 0.5977 0.082 Uiso 1 1 calc R U . . .
C161 C 0.5006(3) 0.3235(2) 0.89022(14) 0.0399(7) Uani 1 1 d . U . . .
C162 C 0.5873(3) 0.3430(3) 0.89274(15) 0.0439(8) Uani 1 1 d . U . . .
H162 H 0.6392 0.3363 0.8644 0.053 Uiso 1 1 calc R U . . .
C163 C 0.5993(3) 0.3722(3) 0.93594(16) 0.0485(9) Uani 1 1 d . U . . .
C164 C 0.5227(3) 0.3816(2) 0.97845(15) 0.0425(8) Uani 1 1 d . U . . .
C165 C 0.4358(3) 0.3667(2) 0.97412(15) 0.0420(8) Uani 1 1 d . U . . .
H165 H 0.3827 0.3761 1.0013 0.050 Uiso 1 1 calc R U . . .
C166 C 0.4239(3) 0.3379(3) 0.93021(15) 0.0435(8) Uani 1 1 d . U . . .
H166 H 0.3629 0.3282 0.9277 0.052 Uiso 1 1 calc R U . . .
C167 C 0.7480(5) 0.4038(5) 0.8928(3) 0.0440(13) Uani 0.6 1 d . . P G 1
H16D H 0.7724 0.3538 0.8821 0.066 Uiso 0.6 1 calc R U P G 1
H16E H 0.8023 0.4216 0.9004 0.066 Uiso 0.6 1 calc R U P G 1
H16F H 0.7147 0.4443 0.8620 0.066 Uiso 0.6 1 calc R U P G 1
C168 C 0.4660(4) 0.4140(3) 1.06541(18) 0.0557(11) Uani 1 1 d . . . . .
H16G H 0.4092 0.4525 1.0492 0.084 Uiso 1 1 calc R U . . .
H16H H 0.4871 0.4326 1.0935 0.084 Uiso 1 1 calc R U . . .
H16I H 0.4491 0.3624 1.0835 0.084 Uiso 1 1 calc R U . . .
C201 C 0.8046(3) 0.4620(3) 0.2189(2) 0.0515(9) Uani 1 1 d . . . . .
H201 H 0.7930 0.4183 0.2058 0.062 Uiso 1 1 calc R U . . .
C202 C 1.0586(4) 0.3645(3) 0.0088(2) 0.0592(11) Uani 1 1 d . . . . .
H202 H 1.0011 0.3736 0.0366 0.071 Uiso 1 1 calc R U . . .
C203 C 1.2805(4) -0.1108(2) 0.8811(2) 0.0576(17) Uani 0.6 1 d D U P A 1
H203 H 1.2257 -0.1069 0.9113 0.069 Uiso 0.6 1 calc R U P A 1
O203 O 1.1080(9) 0.1836(6) 0.6532(5) 0.062(3) Uani 0.4 1 d D U P F 2
O204 O 1.2139(5) 0.0929(4) 0.5887(2) 0.0435(14) Uani 0.4 1 d D U P F 2
C245 C 1.0077(10) 0.0105(7) 0.7086(4) 0.0535(19) Uani 0.4 1 d D U P F 2
C246 C 1.0194(10) 0.0844(7) 0.7031(6) 0.0512(13) Uani 0.4 1 d D U P F 2
H246 H 0.9799 0.1163 0.7259 0.061 Uiso 0.4 1 calc R U P F 2
C247 C 1.0893(9) 0.1118(7) 0.6638(5) 0.0528(13) Uani 0.4 1 d D U P F 2
C248 C 1.1453(7) 0.0646(6) 0.6315(4) 0.0433(16) Uani 0.4 1 d D U P F 2
C249 C 1.1314(8) -0.0116(6) 0.6404(4) 0.0496(18) Uani 0.4 1 d D U P F 2
H249 H 1.1723 -0.0450 0.6190 0.060 Uiso 0.4 1 calc R U P F 2
C250 C 1.0591(8) -0.0404(6) 0.6797(4) 0.0455(16) Uani 0.4 1 d D U P F 2
H250 H 1.0475 -0.0918 0.6854 0.055 Uiso 0.4 1 calc R U P F 2
C251 C 1.2943(11) 0.0908(11) 0.6065(7) 0.0627(19) Uani 0.4 1 d D U P F 2
H25A H 1.2804 0.1092 0.6407 0.094 Uiso 0.4 1 calc R U P F 2
H25B H 1.3305 0.1254 0.5774 0.094 Uiso 0.4 1 calc R U P F 2
H25C H 1.3330 0.0362 0.6151 0.094 Uiso 0.4 1 calc R U P F 2
C252 C 1.0494(11) 0.2359(8) 0.6868(6) 0.0555(17) Uani 0.4 1 d D U P F 2
H25D H 0.9805 0.2414 0.6838 0.083 Uiso 0.4 1 calc R U P F 2
H25E H 1.0657 0.2882 0.6728 0.083 Uiso 0.4 1 calc R U P F 2
H25F H 1.0629 0.2129 0.7263 0.083 Uiso 0.4 1 calc R U P F 2
C217 C 0.7638(9) -0.0607(6) 0.6840(6) 0.064(2) Uani 0.4 1 d D U P D 2
H21H H 0.7422 -0.0442 0.6457 0.076 Uiso 0.4 1 calc R U P D 2
H21F H 0.7050 -0.0566 0.7110 0.076 Uiso 0.4 1 calc R U P D 2
C218 C 0.8197(13) -0.1492(7) 0.6966(7) 0.072(2) Uani 0.4 1 d D U P D 2
H21A H 0.8844 -0.1527 0.6761 0.108 Uiso 0.4 1 calc R U P D 2
H21B H 0.7840 -0.1801 0.6845 0.108 Uiso 0.4 1 calc R U P D 2
H21C H 0.8257 -0.1707 0.7372 0.108 Uiso 0.4 1 calc R U P D 2
C351 C 0.9835(12) 0.0273(6) 0.5394(6) 0.0657(18) Uani 0.4 1 d D . P H 2
H35A H 0.9273 0.0224 0.5242 0.099 Uiso 0.4 1 calc R U P H 2
H35B H 0.9916 -0.0109 0.5765 0.099 Uiso 0.4 1 calc R U P H 2
H35C H 1.0418 0.0164 0.5138 0.099 Uiso 0.4 1 calc R U P H 2
Cl18 Cl 1.2012(9) 0.1090(5) 0.7821(5) 0.201(4) Uani 0.4 1 d D U P I 2
O303 O 0.9689(10) 0.1054(6) 0.5447(5) 0.0411(12) Uani 0.4 1 d D . P H 2
O3 O 0.9519(6) 0.0822(3) 0.5464(3) 0.0411(12) Uani 0.6 1 d D . P B 1
C367 C 0.7797(9) 0.3481(10) 0.9112(6) 0.064(3) Uani 0.4 1 d . . P G 2
H36D H 0.7838 0.2906 0.9223 0.097 Uiso 0.4 1 calc R U P G 2
H36E H 0.8363 0.3587 0.9224 0.097 Uiso 0.4 1 calc R U P G 2
H36F H 0.7783 0.3686 0.8703 0.097 Uiso 0.4 1 calc R U P G 2
C344 C 1.2128(15) -0.2163(10) 0.9459(7) 0.085(4) Uani 0.4 1 d . . P E 2
H34A H 1.1831 -0.2602 0.9477 0.127 Uiso 0.4 1 calc R U P E 2
H34B H 1.2780 -0.2377 0.9585 0.127 Uiso 0.4 1 calc R U P E 2
H34C H 1.2171 -0.1829 0.9070 0.127 Uiso 0.4 1 calc R U P E 2
Cl19 Cl 1.2283(7) -0.0522(5) 0.7759(5) 0.159(3) Uani 0.4 1 d D U P I 2
Cl17 Cl 1.2899(10) -0.0223(6) 0.8703(5) 0.188(4) Uani 0.4 1 d D U P I 2
C403 C 1.2010(12) 0.0099(6) 0.8218(4) 0.208(10) Uani 0.4 1 d D U P I 2
H403 H 1.1356 0.0071 0.8427 0.250 Uiso 0.4 1 calc R U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C201 1.752(5) . ?
Cl02 C201 1.763(5) . ?
Cl03 C201 1.743(5) . ?
Cl04 C202 1.759(5) . ?
Cl05 C202 1.756(6) . ?
Cl06 C202 1.736(6) . ?
Cl07 C203 1.758(4) . ?
Cl08 C203 1.762(4) . ?
Cl09 C203 1.759(4) . ?
O1 C39 1.369(4) . ?
O1 C43 1.430(5) . ?
O2 C40 1.368(4) . ?
O2 C44 1.422(5) . ?
O4 C48 1.372(5) . ?
O4 C52 1.433(7) . ?
O5 C56 1.384(4) . ?
O5 C59 1.407(5) . ?
O6 C55 1.368(4) . ?
O6 C60 1.426(6) . ?
O7 C64 1.366(5) . ?
O7 C67 1.440(6) . ?
O8 C63 1.380(5) . ?
O8 C68 1.422(6) . ?
O101 C139 1.366(6) . ?
O101 C143 1.431(10) . ?
O102 C144 1.339(9) . ?
O102 C140 1.399(8) . ?
O102 C344 1.662(17) . ?
O105 C156 1.361(4) . ?
O105 C159 1.433(5) . ?
O106 C155 1.372(4) . ?
O106 C160 1.404(5) . ?
O107 C163 1.357(5) . ?
O107 C167 1.425(7) . ?
O107 C367 1.621(14) . ?
O108 C164 1.372(4) . ?
O108 C168 1.445(5) . ?
C1 C2 1.394(5) . ?
C1 C6 1.414(5) . ?
C1 C7 1.519(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 C34 1.525(5) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9500 . ?
C6 C37 1.489(5) . ?
C7 C10 1.509(5) . ?
C7 C8 1.540(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.516(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.397(5) . ?
C10 C15 1.406(5) . ?
C11 C12 1.399(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(5) . ?
C12 C16 1.522(5) . ?
C13 C14 1.400(5) . ?
C13 C45 1.483(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C42 1.489(5) . ?
C16 C19 1.524(5) . ?
C16 C17 1.541(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.517(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.392(5) . ?
C19 C20 1.401(5) . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(5) . ?
C21 C25 1.516(5) . ?
C22 C23 1.388(5) . ?
C22 C53 1.484(5) . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C28 1.524(4) . ?
C25 C26 1.526(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.514(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.396(5) . ?
C28 C33 1.400(5) . ?
C29 C30 1.395(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(5) . ?
C30 C34 1.517(5) . ?
C31 C32 1.391(5) . ?
C31 C61 1.498(5) . ?
C32 C33 1.407(5) . ?
C32 H32 0.9500 . ?
C33 C58 1.485(5) . ?
C34 C35 1.557(5) . ?
C34 H34 1.0000 . ?
C35 C36 1.516(6) . ?
C35 H35Y 0.9900 . ?
C35 H35X 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.397(5) . ?
C37 C38 1.417(5) . ?
C38 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(6) . ?
C40 C41 1.378(5) . ?
C41 C42 1.420(5) . ?
C41 H41 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.377(5) . ?
C45 C46 1.397(5) . ?
C46 C47 1.386(6) . ?
C46 H46 0.9500 . ?
C47 O303 1.320(13) . ?
C47 C48 1.389(6) . ?
C47 O3 1.434(8) . ?
C48 C49 1.383(6) . ?
C49 C50 1.399(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 O3 1.422(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.397(5) . ?
C53 C58 1.404(5) . ?
C54 C55 1.391(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.405(6) . ?
C56 C57 1.370(5) . ?
C57 C58 1.418(5) . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.383(5) . ?
C61 C62 1.401(5) . ?
C62 C63 1.394(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.402(6) . ?
C64 C65 1.382(5) . ?
C65 C66 1.396(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C101 C102 1.395(7) . ?
C101 C106 1.422(6) . ?
C101 C107 1.521(7) . ?
C102 C103 1.396(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.404(6) . ?
C103 C134 1.487(7) . ?
C104 C105 1.384(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.383(7) . ?
C105 H105 0.9500 . ?
C106 C137 1.484(7) . ?
C107 C110 1.514(7) . ?
C107 C108 1.535(6) . ?
C107 H107 1.0000 . ?
C108 C109 1.432(8) . ?
C108 H10X 0.9900 . ?
C108 H10Y 0.9900 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 C115 1.403(7) . ?
C110 C111 1.404(6) . ?
C111 C112 1.396(8) . ?
C111 H111 0.9500 . ?
C112 C113 1.424(9) . ?
C112 C116 1.532(6) . ?
C113 C114 1.366(7) . ?
C113 C245 1.477(5) . ?
C113 C145 1.508(5) . ?
C114 C115 1.405(7) . ?
C114 H114 0.9500 . ?
C115 C142 1.483(6) . ?
C116 C117 1.522(5) . ?
C116 C124 1.542(6) . ?
C116 C217 1.544(5) . ?
C116 H116 1.0000 . ?
C117 C118 1.539(5) . ?
C117 H11G 0.9900 . ?
C117 H11E 0.9900 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C119 C124 1.367(8) . ?
C119 C120 1.411(5) . ?
C119 H119 0.9500 . ?
C120 C121 1.416(5) . ?
C120 C125 1.500(6) . ?
C121 C122 1.391(6) . ?
C121 C158 1.478(5) . ?
C122 C123 1.398(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.391(8) . ?
C123 H123 0.9500 . ?
C125 C128 1.522(5) . ?
C125 C126 1.540(6) . ?
C125 H125 1.0000 . ?
C126 C127 1.502(9) . ?
C126 H12V 0.9900 . ?
C126 H12W 0.9900 . ?
C127 Cl18 2.211(14) 1_455 ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 C129 1.394(5) . ?
C128 C133 1.413(5) . ?
C129 C130 1.399(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.398(6) . ?
C130 C134 1.542(5) . ?
C131 C132 1.412(5) . ?
C131 C161 1.487(5) . ?
C132 C133 1.388(5) . ?
C132 H132 0.9500 . ?
C133 C153 1.486(4) . ?
C134 C135 1.540(6) . ?
C134 H134 1.0000 . ?
C135 C136 1.513(9) . ?
C135 H13X 0.9900 . ?
C135 H13Y 0.9900 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C137 C142 1.379(8) . ?
C137 C138 1.416(6) . ?
C138 C139 1.370(9) . ?
C138 H138 0.9500 . ?
C139 C140 1.387(10) . ?
C140 C141 1.372(7) . ?
C141 C142 1.400(8) . ?
C141 H141 0.9500 . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C143 H14I 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14G 0.9800 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
O103 C147 1.358(11) . ?
O103 C152 1.445(11) . ?
O104 C151 1.315(12) . ?
O104 C148 1.379(11) . ?
C145 C146 1.403(10) . ?
C145 C150 1.425(10) . ?
C146 C147 1.374(11) . ?
C146 H146 0.9500 . ?
C147 C148 1.399(10) . ?
C148 C149 1.380(13) . ?
C149 C150 1.394(14) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 C154 1.404(5) . ?
C153 C158 1.408(5) . ?
C154 C155 1.371(5) . ?
C154 H154 0.9500 . ?
C155 C156 1.416(5) . ?
C156 C157 1.379(5) . ?
C157 C158 1.416(4) . ?
C157 H157 0.9500 . ?
C159 H15A 0.9800 . ?
C159 H15B 0.9800 . ?
C159 H15C 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C166 1.387(5) . ?
C161 C162 1.392(6) . ?
C162 C163 1.387(5) . ?
C162 H162 0.9500 . ?
C163 C164 1.412(6) . ?
C164 C165 1.367(6) . ?
C165 C166 1.398(5) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C167 H16F 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C168 H16I 0.9800 . ?
C201 H201 1.0000 . ?
C202 H202 1.0000 . ?
C203 H203 1.0000 . ?
O203 C247 1.332(14) . ?
O203 C252 1.463(14) . ?
O204 C251 1.290(15) . ?
O204 C248 1.399(11) . ?
C245 C250 1.338(12) . ?
C245 C246 1.352(13) . ?
C246 C247 1.362(13) . ?
C246 H246 0.9500 . ?
C247 C248 1.369(13) . ?
C248 C249 1.388(13) . ?
C249 C250 1.394(14) . ?
C249 H249 0.9500 . ?
C250 H250 0.9500 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
C252 H25F 0.9800 . ?
C217 C218 1.557(14) . ?
C217 H21H 0.9900 . ?
C217 H21F 0.9900 . ?
C218 H21A 0.9800 . ?
C218 H21B 0.9800 . ?
C218 H21C 0.9800 . ?
C351 O303 1.417(5) . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
Cl18 C403 1.770(5) . ?
Cl18 C127 2.211(14) 1_655 ?
C367 H36D 0.9800 . ?
C367 H36E 0.9800 . ?
C367 H36F 0.9800 . ?
C344 H34A 0.9800 . ?
C344 H34B 0.9800 . ?
C344 H34C 0.9800 . ?
Cl19 C403 1.768(5) . ?
Cl17 C403 1.770(5) . ?
C403 H403 1.0000 . ?

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
C39 O1 C43 117.0(3) . . ?
C40 O2 C44 116.7(3) . . ?
C48 O4 C52 116.7(4) . . ?
C56 O5 C59 119.7(3) . . ?
C55 O6 C60 116.7(3) . . ?
C64 O7 C67 116.3(3) . . ?
C63 O8 C68 116.9(4) . . ?
C139 O101 C143 117.7(5) . . ?
C144 O102 C140 116.0(6) . . ?
C140 O102 C344 122.3(8) . . ?
C156 O105 C159 116.3(3) . . ?
C155 O106 C160 114.4(3) . . ?
C163 O107 C167 115.3(4) . . ?
C163 O107 C367 114.8(5) . . ?
C164 O108 C168 115.4(3) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 C7 122.2(3) . . ?
C6 C1 C7 119.4(3) . . ?
C1 C2 C3 122.4(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C34 119.7(3) . . ?
C2 C3 C34 122.2(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C37 120.2(3) . . ?
C1 C6 C37 120.5(3) . . ?
C10 C7 C1 106.3(3) . . ?
C10 C7 C8 114.4(3) . . ?
C1 C7 C8 116.2(3) . . ?
C10 C7 H7 106.4 . . ?
C1 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C9 C8 C7 113.1(4) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.3(3) . . ?
C11 C10 C7 122.5(3) . . ?
C15 C10 C7 119.0(3) . . ?
C10 C11 C12 123.3(3) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 C16 120.9(3) . . ?
C13 C12 C16 121.4(3) . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 C45 118.0(3) . . ?
C12 C13 C45 122.9(3) . . ?
C15 C14 C13 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C10 118.9(3) . . ?
C14 C15 C42 120.1(3) . . ?
C10 C15 C42 121.0(3) . . ?
C12 C16 C19 111.2(3) . . ?
C12 C16 C17 113.6(3) . . ?
C19 C16 C17 112.5(3) . . ?
C12 C16 H16 106.3 . . ?
C19 C16 H16 106.3 . . ?
C17 C16 H16 106.3 . . ?
C18 C17 C16 111.8(3) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.9(3) . . ?
C24 C19 C16 119.5(3) . . ?
C20 C19 C16 122.6(3) . . ?
C21 C20 C19 122.3(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 C25 123.2(3) . . ?
C22 C21 C25 118.2(3) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 C53 119.9(3) . . ?
C21 C22 C53 120.7(3) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C21 C25 C28 105.7(2) . . ?
C21 C25 C26 114.7(3) . . ?
C28 C25 C26 115.3(3) . . ?
C21 C25 H25 106.9 . . ?
C28 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
C27 C26 C25 111.7(3) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.6(3) . . ?
C29 C28 C25 122.7(3) . . ?
C33 C28 C25 118.6(3) . . ?
C30 C29 C28 123.1(3) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C31 118.2(3) . . ?
C29 C30 C34 120.5(3) . . ?
C31 C30 C34 121.2(3) . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C61 118.2(3) . . ?
C30 C31 C61 122.6(3) . . ?
C31 C32 C33 122.5(3) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C32 118.5(3) . . ?
C28 C33 C58 121.2(3) . . ?
C32 C33 C58 120.3(3) . . ?
C30 C34 C3 110.2(3) . . ?
C30 C34 C35 112.8(3) . . ?
C3 C34 C35 112.4(3) . . ?
C30 C34 H34 107.0 . . ?
C3 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
C36 C35 C34 111.7(4) . . ?
C36 C35 H35Y 109.3 . . ?
C34 C35 H35Y 109.3 . . ?
C36 C35 H35X 109.3 . . ?
C34 C35 H35X 109.3 . . ?
H35Y C35 H35X 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.5(3) . . ?
C42 C37 C6 123.0(3) . . ?
C38 C37 C6 117.4(3) . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
O1 C39 C38 124.3(4) . . ?
O1 C39 C40 116.0(3) . . ?
C38 C39 C40 119.7(3) . . ?
O2 C40 C41 125.1(4) . . ?
O2 C40 C39 115.2(3) . . ?
C41 C40 C39 119.7(3) . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C41 118.3(3) . . ?
C37 C42 C15 122.7(3) . . ?
C41 C42 C15 118.9(3) . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 118.5(4) . . ?
C50 C45 C13 120.8(3) . . ?
C46 C45 C13 120.7(3) . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
O303 C47 C46 134.7(5) . . ?
O303 C47 C48 105.8(5) . . ?
C46 C47 C48 119.3(4) . . ?
C46 C47 O3 114.9(4) . . ?
C48 C47 O3 125.8(4) . . ?
O4 C48 C49 123.9(4) . . ?
O4 C48 C47 116.1(4) . . ?
C49 C48 C47 119.9(4) . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 120.7(4) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 119.1(3) . . ?
C54 C53 C22 117.7(3) . . ?
C58 C53 C22 123.1(3) . . ?
C55 C54 C53 122.0(3) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
O6 C55 C54 123.5(3) . . ?
O6 C55 C56 117.6(3) . . ?
C54 C55 C56 118.8(3) . . ?
C57 C56 O5 115.8(3) . . ?
C57 C56 C55 119.9(3) . . ?
O5 C56 C55 124.2(3) . . ?
C56 C57 C58 121.9(3) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C53 C58 C57 118.3(3) . . ?
C53 C58 C33 123.1(3) . . ?
C57 C58 C33 118.6(3) . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 119.1(3) . . ?
C66 C61 C31 119.6(3) . . ?
C62 C61 C31 121.4(3) . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
O8 C63 C62 124.7(4) . . ?
O8 C63 C64 115.1(3) . . ?
C62 C63 C64 120.2(4) . . ?
O7 C64 C65 124.6(4) . . ?
O7 C64 C63 116.1(4) . . ?
C65 C64 C63 119.3(3) . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.9(3) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
O7 C67 H67A 109.5 . . ?
O7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C102 C101 C106 118.9(4) . . ?
C102 C101 C107 122.5(4) . . ?
C106 C101 C107 118.4(4) . . ?
C101 C102 C103 123.1(4) . . ?
C101 C102 H102 118.5 . . ?
C103 C102 H102 118.5 . . ?
C102 C103 C104 116.8(5) . . ?
C102 C103 C134 123.2(4) . . ?
C104 C103 C134 120.0(4) . . ?
C105 C104 C103 120.9(5) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C106 C105 C104 122.3(4) . . ?
C106 C105 H105 118.8 . . ?
C104 C105 H105 118.8 . . ?
C105 C106 C101 117.9(5) . . ?
C105 C106 C137 120.4(4) . . ?
C101 C106 C137 121.7(4) . . ?
C110 C107 C101 105.4(3) . . ?
C110 C107 C108 113.9(4) . . ?
C101 C107 C108 116.2(4) . . ?
C110 C107 H107 106.9 . . ?
C101 C107 H107 106.9 . . ?
C108 C107 H107 106.9 . . ?
C109 C108 C107 113.7(4) . . ?
C109 C108 H10X 108.8 . . ?
C107 C108 H10X 108.8 . . ?
C109 C108 H10Y 108.8 . . ?
C107 C108 H10Y 108.8 . . ?
H10X C108 H10Y 107.7 . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C115 C110 C111 119.2(5) . . ?
C115 C110 C107 117.9(4) . . ?
C111 C110 C107 122.8(5) . . ?
C112 C111 C110 121.5(5) . . ?
C112 C111 H111 119.3 . . ?
C110 C111 H111 119.3 . . ?
C111 C112 C113 119.5(4) . . ?
C111 C112 C116 118.1(5) . . ?
C113 C112 C116 122.3(5) . . ?
C114 C113 C112 117.9(4) . . ?
C114 C113 C245 127.5(8) . . ?
C112 C113 C245 114.5(7) . . ?
C114 C113 C145 111.2(5) . . ?
C112 C113 C145 130.7(5) . . ?
C113 C114 C115 123.9(5) . . ?
C113 C114 H114 118.1 . . ?
C115 C114 H114 118.1 . . ?
C110 C115 C114 118.1(4) . . ?
C110 C115 C142 123.2(5) . . ?
C114 C115 C142 118.7(5) . . ?
C117 C116 C112 116.5(5) . . ?
C117 C116 C124 116.6(5) . . ?
C112 C116 C124 108.8(3) . . ?
C112 C116 C217 109.7(7) . . ?
C124 C116 C217 107.1(6) . . ?
C117 C116 H116 104.4 . . ?
C112 C116 H116 104.4 . . ?
C124 C116 H116 104.4 . . ?
C116 C117 C118 111.3(6) . . ?
C116 C117 H11G 109.4 . . ?
C118 C117 H11G 109.4 . . ?
C116 C117 H11E 109.4 . . ?
C118 C117 H11E 109.4 . . ?
H11G C117 H11E 108.0 . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C124 C119 C120 122.9(4) . . ?
C124 C119 H119 118.6 . . ?
C120 C119 H119 118.6 . . ?
C119 C120 C121 118.4(4) . . ?
C119 C120 C125 122.4(4) . . ?
C121 C120 C125 119.1(3) . . ?
C122 C121 C120 118.5(3) . . ?
C122 C121 C158 119.1(3) . . ?
C120 C121 C158 122.4(3) . . ?
C121 C122 C123 121.3(4) . . ?
C121 C122 H122 119.3 . . ?
C123 C122 H122 119.3 . . ?
C124 C123 C122 120.6(5) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C119 C124 C123 118.3(4) . . ?
C119 C124 C116 122.5(5) . . ?
C123 C124 C116 119.1(5) . . ?
C120 C125 C128 106.1(3) . . ?
C120 C125 C126 114.3(4) . . ?
C128 C125 C126 114.8(3) . . ?
C120 C125 H125 107.1 . . ?
C128 C125 H125 107.1 . . ?
C126 C125 H125 107.1 . . ?
C127 C126 C125 114.7(4) . . ?
C127 C126 H12V 108.6 . . ?
C125 C126 H12V 108.6 . . ?
C127 C126 H12W 108.6 . . ?
C125 C126 H12W 108.6 . . ?
H12V C126 H12W 107.6 . . ?
C126 C127 Cl18 158.2(5) . 1_455 ?
C126 C127 H12A 109.5 . . ?
Cl18 C127 H12A 69.7 1_455 . ?
C126 C127 H12B 109.5 . . ?
Cl18 C127 H12B 53.7 1_455 . ?
H12A C127 H12B 109.5 . . ?
C126 C127 H12C 109.5 . . ?
Cl18 C127 H12C 90.6 1_455 . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C129 C128 C133 118.8(3) . . ?
C129 C128 C125 122.2(3) . . ?
C133 C128 C125 118.9(3) . . ?
C128 C129 C130 122.8(4) . . ?
C128 C129 H129 118.6 . . ?
C130 C129 H129 118.6 . . ?
C131 C130 C129 118.6(3) . . ?
C131 C130 C134 122.4(3) . . ?
C129 C130 C134 118.9(4) . . ?
C130 C131 C132 118.8(3) . . ?
C130 C131 C161 122.5(3) . . ?
C132 C131 C161 118.5(3) . . ?
C133 C132 C131 122.5(3) . . ?
C133 C132 H132 118.8 . . ?
C131 C132 H132 118.8 . . ?
C132 C133 C128 118.5(3) . . ?
C132 C133 C153 119.2(3) . . ?
C128 C133 C153 122.3(3) . . ?
C103 C134 C135 113.5(4) . . ?
C103 C134 C130 111.2(3) . . ?
C135 C134 C130 111.1(4) . . ?
C103 C134 H134 106.9 . . ?
C135 C134 H134 106.9 . . ?
C130 C134 H134 106.9 . . ?
C136 C135 C134 111.5(4) . . ?
C136 C135 H13X 109.3 . . ?
C134 C135 H13X 109.3 . . ?
C136 C135 H13Y 109.3 . . ?
C134 C135 H13Y 109.3 . . ?
H13X C135 H13Y 108.0 . . ?
C135 C136 H13A 109.5 . . ?
C135 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
C135 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C142 C137 C138 118.1(5) . . ?
C142 C137 C106 123.5(4) . . ?
C138 C137 C106 118.1(5) . . ?
C139 C138 C137 122.1(5) . . ?
C139 C138 H138 119.0 . . ?
C137 C138 H138 119.0 . . ?
O101 C139 C138 125.3(6) . . ?
O101 C139 C140 115.7(6) . . ?
C138 C139 C140 118.9(4) . . ?
C141 C140 C139 120.1(6) . . ?
C141 C140 O102 118.4(6) . . ?
C139 C140 O102 121.5(5) . . ?
C140 C141 C142 121.2(6) . . ?
C140 C141 H141 119.4 . . ?
C142 C141 H141 119.4 . . ?
C137 C142 C141 119.6(4) . . ?
C137 C142 C115 122.5(5) . . ?
C141 C142 C115 117.7(5) . . ?
O101 C143 H14A 109.5 . . ?
O101 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
O101 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
O101 C143 H14I 109.5 . . ?
H14A C143 H14I 141.1 . . ?
H14B C143 H14I 56.3 . . ?
H14C C143 H14I 56.3 . . ?
O101 C143 H14H 109.5 . . ?
H14A C143 H14H 56.3 . . ?
H14B C143 H14H 141.1 . . ?
H14C C143 H14H 56.3 . . ?
H14I C143 H14H 109.5 . . ?
O101 C143 H14G 109.5 . . ?
H14A C143 H14G 56.3 . . ?
H14B C143 H14G 56.3 . . ?
H14C C143 H14G 141.1 . . ?
H14I C143 H14G 109.5 . . ?
H14H C143 H14G 109.5 . . ?
O102 C144 H14D 109.5 . . ?
O102 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
O102 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C147 O103 C152 115.8(6) . . ?
C151 O104 C148 118.7(7) . . ?
C146 C145 C150 110.1(6) . . ?
C146 C145 C113 123.0(7) . . ?
C150 C145 C113 126.9(7) . . ?
C147 C146 C145 125.4(7) . . ?
C147 C146 H146 117.3 . . ?
C145 C146 H146 117.3 . . ?
O103 C147 C146 127.0(7) . . ?
O103 C147 C148 110.1(7) . . ?
C146 C147 C148 122.8(8) . . ?
O104 C148 C149 126.3(8) . . ?
O104 C148 C147 119.1(8) . . ?
C149 C148 C147 114.5(8) . . ?
C148 C149 C150 121.7(8) . . ?
C148 C149 H149 119.1 . . ?
C150 C149 H149 119.1 . . ?
C149 C150 C145 125.4(8) . . ?
C149 C150 H150 117.3 . . ?
C145 C150 H150 117.3 . . ?
O104 C151 H15G 109.5 . . ?
O104 C151 H15H 109.5 . . ?
H15G C151 H15H 109.5 . . ?
O104 C151 H15I 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
O103 C152 H15D 109.5 . . ?
O103 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
O103 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C154 C153 C158 118.5(3) . . ?
C154 C153 C133 118.0(3) . . ?
C158 C153 C133 123.2(3) . . ?
C155 C154 C153 122.4(3) . . ?
C155 C154 H154 118.8 . . ?
C153 C154 H154 118.8 . . ?
C154 C155 O106 118.9(3) . . ?
C154 C155 C156 119.4(3) . . ?
O106 C155 C156 121.5(3) . . ?
O105 C156 C157 124.3(3) . . ?
O105 C156 C155 116.7(3) . . ?
C157 C156 C155 119.0(3) . . ?
C156 C157 C158 121.8(3) . . ?
C156 C157 H157 119.1 . . ?
C158 C157 H157 119.1 . . ?
C153 C158 C157 118.7(3) . . ?
C153 C158 C121 123.1(3) . . ?
C157 C158 C121 117.8(3) . . ?
O105 C159 H15A 109.5 . . ?
O105 C159 H15B 109.5 . . ?
H15A C159 H15B 109.5 . . ?
O105 C159 H15C 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
O106 C160 H16A 109.5 . . ?
O106 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
O106 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C166 C161 C162 118.5(3) . . ?
C166 C161 C131 122.2(3) . . ?
C162 C161 C131 119.2(3) . . ?
C163 C162 C161 121.2(4) . . ?
C163 C162 H162 119.4 . . ?
C161 C162 H162 119.4 . . ?
O107 C163 C162 125.0(4) . . ?
O107 C163 C164 115.5(3) . . ?
C162 C163 C164 119.5(4) . . ?
C165 C164 O108 125.7(4) . . ?
C165 C164 C163 119.2(3) . . ?
O108 C164 C163 115.2(4) . . ?
C164 C165 C166 120.9(4) . . ?
C164 C165 H165 119.6 . . ?
C166 C165 H165 119.6 . . ?
C161 C166 C165 120.5(4) . . ?
C161 C166 H166 119.7 . . ?
C165 C166 H166 119.7 . . ?
O107 C167 H16D 109.5 . . ?
O107 C167 H16E 109.5 . . ?
H16D C167 H16E 109.5 . . ?
O107 C167 H16F 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
O108 C168 H16G 109.5 . . ?
O108 C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
O108 C168 H16I 109.5 . . ?
H16G C168 H16I 109.5 . . ?
H16H C168 H16I 109.5 . . ?
Cl03 C201 Cl01 111.9(3) . . ?
Cl03 C201 Cl02 111.5(3) . . ?
Cl01 C201 Cl02 109.6(2) . . ?
Cl03 C201 H201 107.9 . . ?
Cl01 C201 H201 107.9 . . ?
Cl02 C201 H201 107.9 . . ?
Cl06 C202 Cl05 109.5(3) . . ?
Cl06 C202 Cl04 109.4(3) . . ?
Cl05 C202 Cl04 110.4(3) . . ?
Cl06 C202 H202 109.2 . . ?
Cl05 C202 H202 109.2 . . ?
Cl04 C202 H202 109.2 . . ?
Cl07 C203 Cl09 110.1(3) . . ?
Cl07 C203 Cl08 110.2(3) . . ?
Cl09 C203 Cl08 111.3(3) . . ?
Cl07 C203 H203 108.4 . . ?
Cl09 C203 H203 108.4 . . ?
Cl08 C203 H203 108.4 . . ?
C247 O203 C252 117.2(10) . . ?
C251 O204 C248 113.7(10) . . ?
C250 C245 C246 126.7(8) . . ?
C250 C245 C113 122.6(9) . . ?
C246 C245 C113 109.8(9) . . ?
C245 C246 C247 118.1(10) . . ?
C245 C246 H246 121.0 . . ?
C247 C246 H246 121.0 . . ?
O203 C247 C246 124.6(10) . . ?
O203 C247 C248 115.7(10) . . ?
C246 C247 C248 119.7(11) . . ?
C247 C248 C249 119.3(9) . . ?
C247 C248 O204 120.9(9) . . ?
C249 C248 O204 119.7(8) . . ?
C248 C249 C250 121.9(9) . . ?
C248 C249 H249 119.0 . . ?
C250 C249 H249 119.0 . . ?
C245 C250 C249 114.2(9) . . ?
C245 C250 H250 122.9 . . ?
C249 C250 H250 122.9 . . ?
O204 C251 H25A 109.5 . . ?
O204 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
O204 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
O203 C252 H25D 109.5 . . ?
O203 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
O203 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C116 C217 C218 114.5(10) . . ?
C116 C217 H21H 108.6 . . ?
C218 C217 H21H 108.6 . . ?
C116 C217 H21F 108.6 . . ?
C218 C217 H21F 108.6 . . ?
H21H C217 H21F 107.6 . . ?
C217 C218 H21A 109.5 . . ?
C217 C218 H21B 109.5 . . ?
H21A C218 H21B 109.5 . . ?
C217 C218 H21C 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
O303 C351 H35A 109.5 . . ?
O303 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
O303 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C403 Cl18 C127 115.9(7) . 1_655 ?
C47 O303 C351 110.8(10) . . ?
C51 O3 C47 121.9(7) . . ?
O107 C367 H36D 109.5 . . ?
O107 C367 H36E 109.5 . . ?
H36D C367 H36E 109.5 . . ?
O107 C367 H36F 109.5 . . ?
H36D C367 H36F 109.5 . . ?
H36E C367 H36F 109.5 . . ?
O102 C344 H34A 109.5 . . ?
O102 C344 H34B 109.5 . . ?
H34A C344 H34B 109.5 . . ?
O102 C344 H34C 109.5 . . ?
H34A C344 H34C 109.5 . . ?
H34B C344 H34C 109.5 . . ?
Cl19 C403 Cl18 109.4(5) . . ?
Cl19 C403 Cl17 109.2(9) . . ?
Cl18 C403 Cl17 109.4(6) . . ?
Cl19 C403 H403 109.6 . . ?
Cl18 C403 H403 109.6 . . ?
Cl17 C403 H403 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.7(5) . . . . ?
C7 C1 C2 C3 176.2(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C34 -179.5(3) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C34 C3 C4 C5 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C37 178.0(3) . . . . ?
C2 C1 C6 C5 2.6(5) . . . . ?
C7 C1 C6 C5 -175.3(3) . . . . ?
C2 C1 C6 C37 -176.8(3) . . . . ?
C7 C1 C6 C37 5.3(5) . . . . ?
C2 C1 C7 C10 -108.8(4) . . . . ?
C6 C1 C7 C10 69.0(4) . . . . ?
C2 C1 C7 C8 19.7(5) . . . . ?
C6 C1 C7 C8 -162.4(3) . . . . ?
C10 C7 C8 C9 -168.4(4) . . . . ?
C1 C7 C8 C9 67.1(5) . . . . ?
C1 C7 C10 C11 104.9(4) . . . . ?
C8 C7 C10 C11 -24.8(5) . . . . ?
C1 C7 C10 C15 -70.5(4) . . . . ?
C8 C7 C10 C15 159.9(3) . . . . ?
C15 C10 C11 C12 1.9(5) . . . . ?
C7 C10 C11 C12 -173.5(3) . . . . ?
C10 C11 C12 C13 -2.2(5) . . . . ?
C10 C11 C12 C16 174.1(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C16 C12 C13 C14 -175.9(3) . . . . ?
C11 C12 C13 C45 178.7(3) . . . . ?
C16 C12 C13 C45 2.4(5) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C45 C13 C14 C15 -176.6(3) . . . . ?
C13 C14 C15 C10 -2.2(5) . . . . ?
C13 C14 C15 C42 177.0(3) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
C7 C10 C15 C14 175.9(3) . . . . ?
C11 C10 C15 C42 -178.8(3) . . . . ?
C7 C10 C15 C42 -3.3(5) . . . . ?
C11 C12 C16 C19 -70.8(4) . . . . ?
C13 C12 C16 C19 105.4(4) . . . . ?
C11 C12 C16 C17 57.4(4) . . . . ?
C13 C12 C16 C17 -126.5(3) . . . . ?
C12 C16 C17 C18 173.2(3) . . . . ?
C19 C16 C17 C18 -59.3(4) . . . . ?
C12 C16 C19 C24 -108.1(3) . . . . ?
C17 C16 C19 C24 123.2(3) . . . . ?
C12 C16 C19 C20 72.8(4) . . . . ?
C17 C16 C19 C20 -55.9(4) . . . . ?
C24 C19 C20 C21 1.4(5) . . . . ?
C16 C19 C20 C21 -179.5(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C19 C20 C21 C25 178.3(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C25 C21 C22 C23 -179.2(3) . . . . ?
C20 C21 C22 C53 -179.6(3) . . . . ?
C25 C21 C22 C53 1.3(4) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C53 C22 C23 C24 179.8(3) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C20 C19 C24 C23 -1.1(5) . . . . ?
C16 C19 C24 C23 179.7(3) . . . . ?
C20 C21 C25 C28 -106.2(3) . . . . ?
C22 C21 C25 C28 72.8(3) . . . . ?
C20 C21 C25 C26 21.9(4) . . . . ?
C22 C21 C25 C26 -159.0(3) . . . . ?
C21 C25 C26 C27 165.6(3) . . . . ?
C28 C25 C26 C27 -71.3(4) . . . . ?
C21 C25 C28 C29 104.9(3) . . . . ?
C26 C25 C28 C29 -22.9(4) . . . . ?
C21 C25 C28 C33 -71.1(4) . . . . ?
C26 C25 C28 C33 161.1(3) . . . . ?
C33 C28 C29 C30 0.5(5) . . . . ?
C25 C28 C29 C30 -175.4(3) . . . . ?
C28 C29 C30 C31 -2.8(5) . . . . ?
C28 C29 C30 C34 173.9(3) . . . . ?
C29 C30 C31 C32 3.3(5) . . . . ?
C34 C30 C31 C32 -173.4(3) . . . . ?
C29 C30 C31 C61 178.8(3) . . . . ?
C34 C30 C31 C61 2.1(5) . . . . ?
C30 C31 C32 C33 -1.7(5) . . . . ?
C61 C31 C32 C33 -177.4(3) . . . . ?
C29 C28 C33 C32 1.2(5) . . . . ?
C25 C28 C33 C32 177.3(3) . . . . ?
C29 C28 C33 C58 -179.5(3) . . . . ?
C25 C28 C33 C58 -3.4(5) . . . . ?
C31 C32 C33 C28 -0.6(5) . . . . ?
C31 C32 C33 C58 -179.9(3) . . . . ?
C29 C30 C34 C3 -71.5(4) . . . . ?
C31 C30 C34 C3 105.1(4) . . . . ?
C29 C30 C34 C35 55.0(4) . . . . ?
C31 C30 C34 C35 -128.3(4) . . . . ?
C4 C3 C34 C30 -102.4(4) . . . . ?
C2 C3 C34 C30 76.7(4) . . . . ?
C4 C3 C34 C35 130.9(4) . . . . ?
C2 C3 C34 C35 -50.1(5) . . . . ?
C30 C34 C35 C36 170.6(4) . . . . ?
C3 C34 C35 C36 -64.1(5) . . . . ?
C5 C6 C37 C42 133.3(4) . . . . ?
C1 C6 C37 C42 -47.3(5) . . . . ?
C5 C6 C37 C38 -43.9(5) . . . . ?
C1 C6 C37 C38 135.5(3) . . . . ?
C42 C37 C38 C39 1.4(5) . . . . ?
C6 C37 C38 C39 178.7(3) . . . . ?
C43 O1 C39 C38 2.2(6) . . . . ?
C43 O1 C39 C40 -175.8(4) . . . . ?
C37 C38 C39 O1 -179.7(3) . . . . ?
C37 C38 C39 C40 -1.8(6) . . . . ?
C44 O2 C40 C41 -5.3(6) . . . . ?
C44 O2 C40 C39 174.6(4) . . . . ?
O1 C39 C40 O2 -0.6(5) . . . . ?
C38 C39 C40 O2 -178.6(3) . . . . ?
O1 C39 C40 C41 179.3(3) . . . . ?
C38 C39 C40 C41 1.3(6) . . . . ?
O2 C40 C41 C42 179.6(4) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C38 C37 C42 C41 -0.4(5) . . . . ?
C6 C37 C42 C41 -177.5(3) . . . . ?
C38 C37 C42 C15 176.1(3) . . . . ?
C6 C37 C42 C15 -0.9(5) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C40 C41 C42 C15 -176.8(3) . . . . ?
C14 C15 C42 C37 -131.2(4) . . . . ?
C10 C15 C42 C37 47.9(5) . . . . ?
C14 C15 C42 C41 45.3(5) . . . . ?
C10 C15 C42 C41 -135.5(4) . . . . ?
C14 C13 C45 C50 61.5(4) . . . . ?
C12 C13 C45 C50 -116.8(4) . . . . ?
C14 C13 C45 C46 -117.6(4) . . . . ?
C12 C13 C45 C46 64.1(5) . . . . ?
C50 C45 C46 C47 -0.9(5) . . . . ?
C13 C45 C46 C47 178.2(3) . . . . ?
C45 C46 C47 O303 -174.5(9) . . . . ?
C45 C46 C47 C48 -0.9(5) . . . . ?
C45 C46 C47 O3 175.4(4) . . . . ?
C52 O4 C48 C49 -12.0(5) . . . . ?
C52 O4 C48 C47 168.4(4) . . . . ?
O303 C47 C48 O4 -3.4(7) . . . . ?
C46 C47 C48 O4 -178.7(3) . . . . ?
O3 C47 C48 O4 5.5(7) . . . . ?
O303 C47 C48 C49 176.9(7) . . . . ?
C46 C47 C48 C49 1.7(6) . . . . ?
O3 C47 C48 C49 -174.2(5) . . . . ?
O4 C48 C49 C50 179.7(3) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C46 C45 C50 C49 1.9(5) . . . . ?
C13 C45 C50 C49 -177.2(3) . . . . ?
C48 C49 C50 C45 -1.1(6) . . . . ?
C23 C22 C53 C54 -44.3(4) . . . . ?
C21 C22 C53 C54 135.2(3) . . . . ?
C23 C22 C53 C58 132.8(3) . . . . ?
C21 C22 C53 C58 -47.7(4) . . . . ?
C58 C53 C54 C55 -0.4(5) . . . . ?
C22 C53 C54 C55 176.8(3) . . . . ?
C60 O6 C55 C54 6.8(5) . . . . ?
C60 O6 C55 C56 -176.0(4) . . . . ?
C53 C54 C55 O6 177.1(3) . . . . ?
C53 C54 C55 C56 0.0(5) . . . . ?
C59 O5 C56 C57 -138.2(4) . . . . ?
C59 O5 C56 C55 46.3(6) . . . . ?
O6 C55 C56 C57 -177.9(3) . . . . ?
C54 C55 C56 C57 -0.6(5) . . . . ?
O6 C55 C56 O5 -2.6(6) . . . . ?
C54 C55 C56 O5 174.8(3) . . . . ?
O5 C56 C57 C58 -174.1(3) . . . . ?
C55 C56 C57 C58 1.7(6) . . . . ?
C54 C53 C58 C57 1.4(5) . . . . ?
C22 C53 C58 C57 -175.7(3) . . . . ?
C54 C53 C58 C33 -180.0(3) . . . . ?
C22 C53 C58 C33 3.0(5) . . . . ?
C56 C57 C58 C53 -2.0(5) . . . . ?
C56 C57 C58 C33 179.2(3) . . . . ?
C28 C33 C58 C53 44.9(5) . . . . ?
C32 C33 C58 C53 -135.8(3) . . . . ?
C28 C33 C58 C57 -136.4(3) . . . . ?
C32 C33 C58 C57 42.9(5) . . . . ?
C32 C31 C61 C66 58.0(5) . . . . ?
C30 C31 C61 C66 -117.5(4) . . . . ?
C32 C31 C61 C62 -122.2(4) . . . . ?
C30 C31 C61 C62 62.3(5) . . . . ?
C66 C61 C62 C63 0.9(6) . . . . ?
C31 C61 C62 C63 -178.9(4) . . . . ?
C68 O8 C63 C62 -3.6(7) . . . . ?
C68 O8 C63 C64 177.0(5) . . . . ?
C61 C62 C63 O8 179.4(4) . . . . ?
C61 C62 C63 C64 -1.2(6) . . . . ?
C67 O7 C64 C65 0.2(6) . . . . ?
C67 O7 C64 C63 -178.7(4) . . . . ?
O8 C63 C64 O7 -0.1(6) . . . . ?
C62 C63 C64 O7 -179.5(4) . . . . ?
O8 C63 C64 C65 -179.0(4) . . . . ?
C62 C63 C64 C65 1.5(6) . . . . ?
O7 C64 C65 C66 179.6(4) . . . . ?
C63 C64 C65 C66 -1.5(6) . . . . ?
C62 C61 C66 C65 -0.9(6) . . . . ?
C31 C61 C66 C65 178.9(3) . . . . ?
C64 C65 C66 C61 1.2(6) . . . . ?
C106 C101 C102 C103 -1.1(6) . . . . ?
C107 C101 C102 C103 -176.2(4) . . . . ?
C101 C102 C103 C104 -1.1(5) . . . . ?
C101 C102 C103 C134 176.7(3) . . . . ?
C102 C103 C104 C105 2.0(5) . . . . ?
C134 C103 C104 C105 -176.0(4) . . . . ?
C103 C104 C105 C106 -0.5(6) . . . . ?
C104 C105 C106 C101 -1.8(6) . . . . ?
C104 C105 C106 C137 176.9(4) . . . . ?
C102 C101 C106 C105 2.6(5) . . . . ?
C107 C101 C106 C105 177.9(4) . . . . ?
C102 C101 C106 C137 -176.1(3) . . . . ?
C107 C101 C106 C137 -0.8(5) . . . . ?
C102 C101 C107 C110 103.3(4) . . . . ?
C106 C101 C107 C110 -71.9(4) . . . . ?
C102 C101 C107 C108 -23.9(6) . . . . ?
C106 C101 C107 C108 161.0(4) . . . . ?
C110 C107 C108 C109 168.7(5) . . . . ?
C101 C107 C108 C109 -68.5(6) . . . . ?
C101 C107 C110 C115 71.1(5) . . . . ?
C108 C107 C110 C115 -160.3(4) . . . . ?
C101 C107 C110 C111 -106.5(4) . . . . ?
C108 C107 C110 C111 22.1(6) . . . . ?
C115 C110 C111 C112 0.1(6) . . . . ?
C107 C110 C111 C112 177.7(4) . . . . ?
C110 C111 C112 C113 -0.8(6) . . . . ?
C110 C111 C112 C116 -177.3(4) . . . . ?
C111 C112 C113 C114 1.6(6) . . . . ?
C116 C112 C113 C114 178.0(4) . . . . ?
C111 C112 C113 C245 177.5(6) . . . . ?
C116 C112 C113 C245 -6.1(8) . . . . ?
C111 C112 C113 C145 -172.0(6) . . . . ?
C116 C112 C113 C145 4.4(8) . . . . ?
C112 C113 C114 C115 -1.9(7) . . . . ?
C245 C113 C114 C115 -177.1(7) . . . . ?
C145 C113 C114 C115 172.9(5) . . . . ?
C111 C110 C115 C114 -0.3(6) . . . . ?
C107 C110 C115 C114 -178.0(4) . . . . ?
C111 C110 C115 C142 179.8(4) . . . . ?
C107 C110 C115 C142 2.1(7) . . . . ?
C113 C114 C115 C110 1.3(7) . . . . ?
C113 C114 C115 C142 -178.8(4) . . . . ?
C111 C112 C116 C117 -55.0(7) . . . . ?
C113 C112 C116 C117 128.6(6) . . . . ?
C111 C112 C116 C124 79.3(6) . . . . ?
C113 C112 C116 C124 -97.1(6) . . . . ?
C111 C112 C116 C217 -37.6(7) . . . . ?
C113 C112 C116 C217 146.0(7) . . . . ?
C112 C116 C117 C118 -53.5(9) . . . . ?
C124 C116 C117 C118 175.7(7) . . . . ?
C124 C119 C120 C121 0.2(6) . . . . ?
C124 C119 C120 C125 -177.5(4) . . . . ?
C119 C120 C121 C122 0.3(5) . . . . ?
C125 C120 C121 C122 178.0(3) . . . . ?
C119 C120 C121 C158 -178.0(3) . . . . ?
C125 C120 C121 C158 -0.3(5) . . . . ?
C120 C121 C122 C123 0.1(6) . . . . ?
C158 C121 C122 C123 178.4(4) . . . . ?
C121 C122 C123 C124 -0.9(7) . . . . ?
C120 C119 C124 C123 -1.0(6) . . . . ?
C120 C119 C124 C116 175.8(4) . . . . ?
C122 C123 C124 C119 1.3(7) . . . . ?
C122 C123 C124 C116 -175.6(4) . . . . ?
C117 C116 C124 C119 55.5(7) . . . . ?
C112 C116 C124 C119 -78.7(6) . . . . ?
C217 C116 C124 C119 39.8(8) . . . . ?
C117 C116 C124 C123 -127.7(6) . . . . ?
C112 C116 C124 C123 98.1(6) . . . . ?
C217 C116 C124 C123 -143.4(7) . . . . ?
C119 C120 C125 C128 106.1(4) . . . . ?
C121 C120 C125 C128 -71.5(4) . . . . ?
C119 C120 C125 C126 -21.4(5) . . . . ?
C121 C120 C125 C126 161.0(3) . . . . ?
C120 C125 C126 C127 -173.2(4) . . . . ?
C128 C125 C126 C127 63.8(5) . . . . ?
C125 C126 C127 Cl18 -149.0(13) . . . 1_455 ?
C120 C125 C128 C129 -105.3(4) . . . . ?
C126 C125 C128 C129 22.0(6) . . . . ?
C120 C125 C128 C133 70.9(4) . . . . ?
C126 C125 C128 C133 -161.9(4) . . . . ?
C133 C128 C129 C130 -0.2(6) . . . . ?
C125 C128 C129 C130 175.9(4) . . . . ?
C128 C129 C130 C131 1.0(7) . . . . ?
C128 C129 C130 C134 -175.4(4) . . . . ?
C129 C130 C131 C132 -0.9(6) . . . . ?
C134 C130 C131 C132 175.3(4) . . . . ?
C129 C130 C131 C161 -177.0(4) . . . . ?
C134 C130 C131 C161 -0.7(6) . . . . ?
C130 C131 C132 C133 0.2(6) . . . . ?
C161 C131 C132 C133 176.4(3) . . . . ?
C131 C132 C133 C128 0.6(5) . . . . ?
C131 C132 C133 C153 -177.6(3) . . . . ?
C129 C128 C133 C132 -0.6(5) . . . . ?
C125 C128 C133 C132 -176.8(3) . . . . ?
C129 C128 C133 C153 177.5(3) . . . . ?
C125 C128 C133 C153 1.3(5) . . . . ?
C102 C103 C134 C135 47.5(5) . . . . ?
C104 C103 C134 C135 -134.7(4) . . . . ?
C102 C103 C134 C130 -78.7(4) . . . . ?
C104 C103 C134 C130 99.1(4) . . . . ?
C131 C130 C134 C103 -98.9(5) . . . . ?
C129 C130 C134 C103 77.4(5) . . . . ?
C131 C130 C134 C135 133.7(4) . . . . ?
C129 C130 C134 C135 -50.1(6) . . . . ?
C103 C134 C135 C136 172.3(4) . . . . ?
C130 C134 C135 C136 -61.5(5) . . . . ?
C105 C106 C137 C142 -133.6(4) . . . . ?
C101 C106 C137 C142 45.1(5) . . . . ?
C105 C106 C137 C138 40.6(5) . . . . ?
C101 C106 C137 C138 -140.7(4) . . . . ?
C142 C137 C138 C139 -0.8(6) . . . . ?
C106 C137 C138 C139 -175.4(4) . . . . ?
C143 O101 C139 C138 9.3(7) . . . . ?
C143 O101 C139 C140 -170.5(5) . . . . ?
C137 C138 C139 O101 -178.6(4) . . . . ?
C137 C138 C139 C140 1.2(7) . . . . ?
O101 C139 C140 C141 178.5(4) . . . . ?
C138 C139 C140 C141 -1.3(7) . . . . ?
O101 C139 C140 O102 -2.7(7) . . . . ?
C138 C139 C140 O102 177.5(4) . . . . ?
C144 O102 C140 C141 -121.3(7) . . . . ?
C344 O102 C140 C141 -19.6(10) . . . . ?
C144 O102 C140 C139 59.8(8) . . . . ?
C344 O102 C140 C139 161.5(9) . . . . ?
C139 C140 C141 C142 1.1(7) . . . . ?
O102 C140 C141 C142 -177.8(4) . . . . ?
C138 C137 C142 C141 0.5(6) . . . . ?
C106 C137 C142 C141 174.8(4) . . . . ?
C138 C137 C142 C115 -175.1(4) . . . . ?
C106 C137 C142 C115 -0.8(6) . . . . ?
C140 C141 C142 C137 -0.7(7) . . . . ?
C140 C141 C142 C115 175.2(4) . . . . ?
C110 C115 C142 C137 -45.3(6) . . . . ?
C114 C115 C142 C137 134.8(5) . . . . ?
C110 C115 C142 C141 139.0(5) . . . . ?
C114 C115 C142 C141 -40.9(6) . . . . ?
C114 C113 C145 C146 -81.7(8) . . . . ?
C112 C113 C145 C146 92.2(8) . . . . ?
C114 C113 C145 C150 94.8(10) . . . . ?
C112 C113 C145 C150 -91.2(11) . . . . ?
C150 C145 C146 C147 1.1(11) . . . . ?
C113 C145 C146 C147 178.1(8) . . . . ?
C152 O103 C147 C146 0.9(12) . . . . ?
C152 O103 C147 C148 -176.1(8) . . . . ?
C145 C146 C147 O103 -179.8(8) . . . . ?
C145 C146 C147 C148 -3.2(12) . . . . ?
C151 O104 C148 C149 -17.4(18) . . . . ?
C151 O104 C148 C147 165.0(10) . . . . ?
O103 C147 C148 O104 -0.3(13) . . . . ?
C146 C147 C148 O104 -177.4(9) . . . . ?
O103 C147 C148 C149 -178.2(10) . . . . ?
C146 C147 C148 C149 4.7(15) . . . . ?
O104 C148 C149 C150 177.7(12) . . . . ?
C147 C148 C149 C150 -5(2) . . . . ?
C148 C149 C150 C145 3(2) . . . . ?
C146 C145 C150 C149 -1.0(16) . . . . ?
C113 C145 C150 C149 -177.9(12) . . . . ?
C132 C133 C153 C154 -39.6(5) . . . . ?
C128 C133 C153 C154 142.4(4) . . . . ?
C132 C133 C153 C158 134.0(4) . . . . ?
C128 C133 C153 C158 -44.1(5) . . . . ?
C158 C153 C154 C155 -0.5(5) . . . . ?
C133 C153 C154 C155 173.4(3) . . . . ?
C153 C154 C155 O106 175.9(3) . . . . ?
C153 C154 C155 C156 -0.1(5) . . . . ?
C160 O106 C155 C154 93.8(5) . . . . ?
C160 O106 C155 C156 -90.4(4) . . . . ?
C159 O105 C156 C157 1.7(5) . . . . ?
C159 O105 C156 C155 -177.7(3) . . . . ?
C154 C155 C156 O105 -179.8(3) . . . . ?
O106 C155 C156 O105 4.4(5) . . . . ?
C154 C155 C156 C157 0.7(5) . . . . ?
O106 C155 C156 C157 -175.1(3) . . . . ?
O105 C156 C157 C158 179.7(3) . . . . ?
C155 C156 C157 C158 -0.8(5) . . . . ?
C154 C153 C158 C157 0.4(5) . . . . ?
C133 C153 C158 C157 -173.1(3) . . . . ?
C154 C153 C158 C121 173.7(3) . . . . ?
C133 C153 C158 C121 0.2(5) . . . . ?
C156 C157 C158 C153 0.2(5) . . . . ?
C156 C157 C158 C121 -173.4(3) . . . . ?
C122 C121 C158 C153 -134.7(4) . . . . ?
C120 C121 C158 C153 43.6(5) . . . . ?
C122 C121 C158 C157 38.7(5) . . . . ?
C120 C121 C158 C157 -143.0(3) . . . . ?
C130 C131 C161 C166 -65.2(6) . . . . ?
C132 C131 C161 C166 118.7(4) . . . . ?
C130 C131 C161 C162 114.4(4) . . . . ?
C132 C131 C161 C162 -61.7(5) . . . . ?
C166 C161 C162 C163 3.6(6) . . . . ?
C131 C161 C162 C163 -176.0(4) . . . . ?
C167 O107 C163 C162 18.7(8) . . . . ?
C367 O107 C163 C162 -22.8(9) . . . . ?
C167 O107 C163 C164 -163.1(5) . . . . ?
C367 O107 C163 C164 155.5(7) . . . . ?
C161 C162 C163 O107 178.8(4) . . . . ?
C161 C162 C163 C164 0.6(7) . . . . ?
C168 O108 C164 C165 1.4(6) . . . . ?
C168 O108 C164 C163 -178.9(4) . . . . ?
O107 C163 C164 C165 177.3(4) . . . . ?
C162 C163 C164 C165 -4.4(7) . . . . ?
O107 C163 C164 O108 -2.5(6) . . . . ?
C162 C163 C164 O108 175.9(4) . . . . ?
O108 C164 C165 C166 -176.4(4) . . . . ?
C163 C164 C165 C166 3.9(6) . . . . ?
C162 C161 C166 C165 -4.1(6) . . . . ?
C131 C161 C166 C165 175.5(4) . . . . ?
C164 C165 C166 C161 0.3(6) . . . . ?
C114 C113 C245 C250 99.4(14) . . . . ?
C112 C113 C245 C250 -75.9(15) . . . . ?
C114 C113 C245 C246 -70.3(11) . . . . ?
C112 C113 C245 C246 114.3(9) . . . . ?
C250 C245 C246 C247 1.0(16) . . . . ?
C113 C245 C246 C247 170.2(13) . . . . ?
C252 O203 C247 C246 1(2) . . . . ?
C252 O203 C247 C248 179.9(12) . . . . ?
C245 C246 C247 O203 179.0(14) . . . . ?
C245 C246 C247 C248 -0.1(14) . . . . ?
O203 C247 C248 C249 179.1(12) . . . . ?
C246 C247 C248 C249 -1.7(16) . . . . ?
O203 C247 C248 O204 -2.9(17) . . . . ?
C246 C247 C248 O204 176.3(10) . . . . ?
C251 O204 C248 C247 80.5(14) . . . . ?
C251 O204 C248 C249 -101.6(14) . . . . ?
C247 C248 C249 C250 2.8(16) . . . . ?
O204 C248 C249 C250 -175.2(9) . . . . ?
C246 C245 C250 C249 0.0(18) . . . . ?
C113 C245 C250 C249 -167.9(11) . . . . ?
C248 C249 C250 C245 -1.9(16) . . . . ?
C112 C116 C217 C218 -62.0(12) . . . . ?
C124 C116 C217 C218 -179.9(10) . . . . ?
C46 C47 O303 C351 4.4(15) . . . . ?
C48 C47 O303 C351 -169.8(9) . . . . ?
C46 C47 O3 C51 -17.2(9) . . . . ?
C48 C47 O3 C51 158.8(6) . . . . ?
C127 Cl18 C403 Cl19 -65.2(9) 1_655 . . . ?
C127 Cl18 C403 Cl17 54.4(9) 1_655 . . . ?





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-EtPh
_database_code_depnum_ccdc_archive 'CCDC 1834922'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_block_code                ntl1814_JNS_646
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'1⁴,7⁴:1⁶,3⁶:3⁴,5⁶:5⁴,7⁶-Tetrakis(4,5-dimethoxy[1,2]benzeno)-2,4,6,8-tetraethyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane ethylbenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H64 O8, 3.5(C8 H10)'
_chemical_formula_sum            'C96 H99 O8'
_chemical_formula_weight         1380.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2685(3)
_cell_length_b                   14.5929(2)
_cell_length_c                   19.2492(3)
_cell_angle_alpha                101.4820(10)
_cell_angle_beta                 91.2600(10)
_cell_angle_gamma                95.4360(10)
_cell_volume                     3906.74(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.9(9)
_cell_measurement_reflns_used    36831
_cell_measurement_theta_min      3.7930
_cell_measurement_theta_max      74.8840
_exptl_crystal_preparation       
;
Crystals were grown by evaporation of an ethylbenzene solution.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      99.9(9)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            73852
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.494
_diffrn_reflns_theta_max         75.130
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15664
_reflns_number_gt                13432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_structure_solution    'SHELXt-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.9 (CCDC, 2016)'
_computing_publication_material  'enCIFer 1.6 (CCDC, 2016)'
_refine_special_details          
;
The main molecule shows disorder in a single methoxy group, which was 
modelled over two sites. Four ethylbenzene molecules are present, two of
which showed disorder. Attempts at modelling the ethylbenzene disorder failed 
to improve the overall fit, and a single site model was used, albeit with 
larger ADPs. The solvent molecules were restrained using a combination of 
geometric (SAME, FLAT) and ADP (RIGU, ISOR) restraints. The largest residual 
e-density peak (0.92 eA-3) is proximal to a disordered ethylbenzene molecule 
(0.92 A from H98A).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1739P)²+3.9285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15664
_refine_ls_number_parameters     998
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2685
_refine_ls_wR_factor_gt          0.2570
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.100

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.04442(11) 0.07787(12) 0.56515(9) 0.0283(4) Uani 1 1 d . . . . .
O2 O 0.20222(11) 0.00508(11) 0.56518(9) 0.0274(4) Uani 1 1 d . . . . .
O3 O 0.75771(12) 0.16530(12) 0.60178(10) 0.0341(4) Uani 1 1 d . . . . .
O4 O 0.84996(14) 0.33416(14) 0.59128(12) 0.0427(5) Uani 1 1 d . . . . .
O5 O 0.68049(12) 0.83228(14) 0.54355(11) 0.0377(4) Uani 1 1 d . . . . .
O6 O 0.51779(12) 0.91352(11) 0.54800(9) 0.0273(4) Uani 1 1 d . . . . .
O7 O -0.03254(12) 0.77080(13) 0.58961(10) 0.0348(4) Uani 1 1 d . . . . .
O8 O -0.12369(12) 0.59710(14) 0.58553(11) 0.0379(4) Uani 1 1 d . . . . .
C1 C 0.19947(15) 0.39067(16) 0.80954(12) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.19185(16) 0.48318(16) 0.84352(12) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.2120 0.5027 0.8920 0.030 Uiso 1 1 calc R U . . .
C3 C 0.15559(16) 0.54811(16) 0.80874(12) 0.0251(5) Uani 1 1 d . . . . .
C4 C 0.12211(16) 0.51803(17) 0.73754(12) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.12766(15) 0.42476(16) 0.70420(12) 0.0247(5) Uani 1 1 d . . . . .
H5 H 0.1032 0.4038 0.6568 0.030 Uiso 1 1 calc R U . . .
C6 C 0.16813(15) 0.36106(16) 0.73834(12) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.18055(15) 0.26547(16) 0.69797(11) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.10551(15) 0.21606(16) 0.65264(12) 0.0238(4) Uani 1 1 d . . . . .
H8 H 0.0475 0.2430 0.6518 0.029 Uiso 1 1 calc R U . . .
C9 C 0.11380(15) 0.13002(16) 0.60958(12) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.19986(15) 0.09023(16) 0.61032(12) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.27366(15) 0.13729(16) 0.65478(12) 0.0233(4) Uani 1 1 d . . . . .
H11 H 0.3314 0.1099 0.6551 0.028 Uiso 1 1 calc R U . . .
C12 C 0.26580(15) 0.22463(16) 0.69964(11) 0.0225(4) Uani 1 1 d . . . . .
C13 C 0.35046(15) 0.27265(16) 0.74275(12) 0.0229(4) Uani 1 1 d . . . . .
C14 C 0.43812(16) 0.27315(16) 0.71173(12) 0.0237(4) Uani 1 1 d . . . . .
H14 H 0.4429 0.2375 0.6652 0.028 Uiso 1 1 calc R U . . .
C15 C 0.51899(15) 0.32457(15) 0.74715(12) 0.0223(4) Uani 1 1 d . . . . .
C16 C 0.51240(16) 0.37584(15) 0.81652(11) 0.0230(4) Uani 1 1 d . . . . .
C17 C 0.42578(16) 0.37205(16) 0.84837(11) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.4216 0.4050 0.8958 0.028 Uiso 1 1 calc R U . . .
C18 C 0.34502(16) 0.32149(16) 0.81296(11) 0.0233(4) Uani 1 1 d . . . . .
C19 C 0.60763(15) 0.32918(16) 0.70906(12) 0.0232(4) Uani 1 1 d . . . . .
C20 C 0.64100(15) 0.24482(17) 0.67539(12) 0.0251(5) Uani 1 1 d . . . . .
H20 H 0.6085 0.1866 0.6802 0.030 Uiso 1 1 calc R U . . .
C21 C 0.72064(16) 0.24486(17) 0.63518(13) 0.0284(5) Uani 1 1 d . . . . .
C22 C 0.76733(17) 0.33129(18) 0.62754(14) 0.0316(5) Uani 1 1 d . . . . .
C23 C 0.73459(17) 0.41458(18) 0.66028(13) 0.0293(5) Uani 1 1 d . . . . .
H23 H 0.7663 0.4724 0.6539 0.035 Uiso 1 1 calc R U . . .
C24 C 0.65585(15) 0.41598(16) 0.70262(12) 0.0240(5) Uani 1 1 d . . . . .
C25 C 0.62397(15) 0.50671(16) 0.73775(12) 0.0238(4) Uani 1 1 d . . . . .
C26 C 0.61457(15) 0.57723(16) 0.69955(12) 0.0244(5) Uani 1 1 d . . . . .
H26 H 0.6334 0.5680 0.6518 0.029 Uiso 1 1 calc R U . . .
C27 C 0.57824(15) 0.66123(16) 0.72950(12) 0.0244(5) Uani 1 1 d . . . . .
C28 C 0.55511(15) 0.67678(16) 0.80111(12) 0.0243(5) Uani 1 1 d . . . . .
C29 C 0.56688(16) 0.60710(16) 0.83968(12) 0.0256(5) Uani 1 1 d . . . . .
H29 H 0.5525 0.6183 0.8884 0.031 Uiso 1 1 calc R U . . .
C30 C 0.59893(15) 0.52200(16) 0.80941(12) 0.0239(4) Uani 1 1 d . . . . .
C31 C 0.56115(16) 0.73024(16) 0.68423(12) 0.0246(5) Uani 1 1 d . . . . .
C32 C 0.62954(16) 0.74889(17) 0.63685(13) 0.0274(5) Uani 1 1 d . . . . .
H32 H 0.6865 0.7199 0.6363 0.033 Uiso 1 1 calc R U . . .
C33 C 0.61660(16) 0.80896(17) 0.59021(13) 0.0275(5) Uani 1 1 d . . . . .
C34 C 0.53236(16) 0.85146(16) 0.59167(12) 0.0252(5) Uani 1 1 d . . . . .
C35 C 0.46451(16) 0.83220(16) 0.63781(12) 0.0259(5) Uani 1 1 d . . . . .
H35 H 0.4074 0.8608 0.6376 0.031 Uiso 1 1 calc R U . . .
C36 C 0.47607(16) 0.77220(16) 0.68511(12) 0.0247(5) Uani 1 1 d . . . . .
C37 C 0.39624(16) 0.75087(16) 0.72912(12) 0.0249(5) Uani 1 1 d . . . . .
C38 C 0.30481(16) 0.73030(16) 0.69808(12) 0.0253(5) Uani 1 1 d . . . . .
H38 H 0.2946 0.7358 0.6502 0.030 Uiso 1 1 calc R U . . .
C39 C 0.22858(16) 0.70204(16) 0.73542(12) 0.0247(5) Uani 1 1 d . . . . .
C40 C 0.24272(16) 0.69539(16) 0.80691(12) 0.0251(5) Uani 1 1 d . . . . .
C41 C 0.33284(17) 0.71945(16) 0.83828(12) 0.0264(5) Uani 1 1 d . . . . .
H41 H 0.3423 0.7171 0.8869 0.032 Uiso 1 1 calc R U . . .
C42 C 0.40973(16) 0.74688(16) 0.80104(12) 0.0251(5) Uani 1 1 d . . . . .
C43 C 0.13447(16) 0.67363(17) 0.69854(12) 0.0253(5) Uani 1 1 d . . . . .
C44 C 0.09624(16) 0.73579(17) 0.66184(13) 0.0277(5) Uani 1 1 d . . . . .
H44 H 0.1298 0.7954 0.6626 0.033 Uiso 1 1 calc R U . . .
C45 C 0.01057(17) 0.71229(18) 0.62445(13) 0.0295(5) Uani 1 1 d . . . . .
C46 C -0.03654(16) 0.62262(18) 0.62079(14) 0.0302(5) Uani 1 1 d . . . . .
C47 C 0.00071(16) 0.56032(17) 0.65684(13) 0.0288(5) Uani 1 1 d . . . . .
H47 H -0.0315 0.4996 0.6539 0.035 Uiso 1 1 calc R U . . .
C48 C 0.08555(16) 0.58560(17) 0.69775(12) 0.0252(5) Uani 1 1 d . . . . .
C49 C 0.24872(16) 0.32364(16) 0.84504(12) 0.0247(5) Uani 1 1 d . . . . .
H49 H 0.2142 0.2597 0.8288 0.030 Uiso 1 1 calc R U . . .
C50 C 0.24942(18) 0.34571(18) 0.92627(12) 0.0298(5) Uani 1 1 d . . . . .
H50A H 0.2869 0.4069 0.9440 0.036 Uiso 1 1 calc R U . . .
H50B H 0.1841 0.3518 0.9415 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2901(2) 0.2709(2) 0.95963(16) 0.0446(7) Uani 1 1 d . . . . .
H51A H 0.2533 0.2100 0.9424 0.067 Uiso 1 1 calc R U . . .
H51B H 0.2874 0.2880 1.0114 0.067 Uiso 1 1 calc R U . . .
H51C H 0.3558 0.2664 0.9466 0.067 Uiso 1 1 calc R U . . .
C52 C 0.59804(16) 0.44167(16) 0.84895(12) 0.0240(4) Uani 1 1 d . . . . .
H52 H 0.6551 0.4083 0.8357 0.029 Uiso 1 1 calc R U . . .
C53 C 0.60156(18) 0.47215(17) 0.92995(12) 0.0287(5) Uani 1 1 d . . . . .
H53A H 0.6554 0.5206 0.9449 0.034 Uiso 1 1 calc R U . . .
H53B H 0.5432 0.5008 0.9448 0.034 Uiso 1 1 calc R U . . .
C54 C 0.6117(2) 0.39072(19) 0.96715(13) 0.0362(6) Uani 1 1 d . . . . .
H54A H 0.5563 0.3446 0.9552 0.054 Uiso 1 1 calc R U . . .
H54B H 0.6168 0.4142 1.0186 0.054 Uiso 1 1 calc R U . . .
H54C H 0.6684 0.3609 0.9516 0.054 Uiso 1 1 calc R U . . .
C55 C 0.50979(17) 0.76515(16) 0.83271(12) 0.0268(5) Uani 1 1 d . . . . .
H55 H 0.5419 0.8178 0.8131 0.032 Uiso 1 1 calc R U . . .
C56 C 0.5192(2) 0.79425(18) 0.91352(13) 0.0342(6) Uani 1 1 d . . . . .
H56A H 0.4820 0.7468 0.9347 0.041 Uiso 1 1 calc R U . . .
H56B H 0.5860 0.7957 0.9290 0.041 Uiso 1 1 calc R U . . .
C57 C 0.4859(3) 0.8889(2) 0.94015(17) 0.0486(7) Uani 1 1 d . . . . .
H57A H 0.5208 0.9356 0.9178 0.073 Uiso 1 1 calc R U . . .
H57B H 0.4967 0.9064 0.9917 0.073 Uiso 1 1 calc R U . . .
H57C H 0.4184 0.8864 0.9283 0.073 Uiso 1 1 calc R U . . .
C58 C 0.16104(17) 0.65178(17) 0.84282(12) 0.0270(5) Uani 1 1 d . . . . .
H58 H 0.1024 0.6762 0.8276 0.032 Uiso 1 1 calc R U . . .
C59 C 0.16751(19) 0.67417(19) 0.92399(13) 0.0335(5) Uani 1 1 d . . . . .
H59A H 0.1168 0.6352 0.9420 0.040 Uiso 1 1 calc R U . . .
H59B H 0.2286 0.6574 0.9405 0.040 Uiso 1 1 calc R U . . .
C60 C 0.1590(3) 0.7765(2) 0.95441(18) 0.0520(8) Uani 1 1 d . . . . .
H60A H 0.2110 0.8153 0.9387 0.078 Uiso 1 1 calc R U . . .
H60B H 0.1616 0.7870 1.0063 0.078 Uiso 1 1 calc R U . . .
H60C H 0.0989 0.7937 0.9379 0.078 Uiso 1 1 calc R U . . .
C61 C -0.04670(17) 0.1108(2) 0.57057(16) 0.0367(6) Uani 1 1 d . . . . .
H61A H -0.0683 0.1127 0.6188 0.055 Uiso 1 1 calc R U . . .
H61B H -0.0910 0.0682 0.5365 0.055 Uiso 1 1 calc R U . . .
H61C H -0.0434 0.1740 0.5601 0.055 Uiso 1 1 calc R U . . .
C62 C 0.2874(2) -0.0365(2) 0.56535(18) 0.0466(8) Uani 1 1 d . . . . .
H62A H 0.3381 0.0046 0.5505 0.070 Uiso 1 1 calc R U . . .
H62B H 0.2807 -0.0975 0.5324 0.070 Uiso 1 1 calc R U . . .
H62C H 0.3026 -0.0455 0.6133 0.070 Uiso 1 1 calc R U . . .
C63 C 0.72272(19) 0.07865(19) 0.62106(17) 0.0392(6) Uani 1 1 d . . . . .
H63A H 0.7297 0.0851 0.6726 0.059 Uiso 1 1 calc R U . . .
H63B H 0.7586 0.0280 0.5976 0.059 Uiso 1 1 calc R U . . .
H63C H 0.6560 0.0637 0.6061 0.059 Uiso 1 1 calc R U . . .
C64 C 0.8342(3) 0.3207(3) 0.51738(19) 0.0568(9) Uani 1 1 d . . . . .
H64A H 0.7944 0.2616 0.5003 0.085 Uiso 1 1 calc R U . . .
H64B H 0.8947 0.3181 0.4942 0.085 Uiso 1 1 calc R U . . .
H64C H 0.8026 0.3730 0.5061 0.085 Uiso 1 1 calc R U . . .
C65 C 0.7508(6) 0.7642(7) 0.5221(5) 0.0411(18) Uani 0.5 1 d . . P A 1
H65A H 0.7931 0.7640 0.5629 0.062 Uiso 0.5 1 calc R U P A 1
H65B H 0.7876 0.7827 0.4838 0.062 Uiso 0.5 1 calc R U P A 1
H65C H 0.7181 0.7012 0.5055 0.062 Uiso 0.5 1 calc R U P A 1
C66 C 0.49669(19) 0.86713(19) 0.47611(13) 0.0331(5) Uani 1 1 d . . . . .
H66A H 0.5483 0.8301 0.4587 0.050 Uiso 1 1 calc R U . . .
H66B H 0.4891 0.9140 0.4469 0.050 Uiso 1 1 calc R U . . .
H66C H 0.4382 0.8254 0.4733 0.050 Uiso 1 1 calc R U . . .
C67 C 0.0068(2) 0.8668(2) 0.60150(18) 0.0433(7) Uani 1 1 d . . . . .
H67A H 0.0088 0.8940 0.6524 0.065 Uiso 1 1 calc R U . . .
H67B H -0.0323 0.9022 0.5761 0.065 Uiso 1 1 calc R U . . .
H67C H 0.0708 0.8699 0.5841 0.065 Uiso 1 1 calc R U . . .
C68 C -0.1195(2) 0.5785(2) 0.50954(17) 0.0494(8) Uani 1 1 d . . . . .
H68A H -0.0940 0.6357 0.4943 0.074 Uiso 1 1 calc R U . . .
H68B H -0.1830 0.5586 0.4882 0.074 Uiso 1 1 calc R U . . .
H68C H -0.0786 0.5285 0.4944 0.074 Uiso 1 1 calc R U . . .
C71 C 0.4794(6) 0.4721(5) 0.5246(4) 0.0673(18) Uani 0.5 1 d D U P B -1
C72 C 0.5468(7) 0.4285(8) 0.4854(5) 0.071(3) Uani 0.5 1 d D U P B -1
H72 H 0.5649 0.3706 0.4939 0.085 Uiso 0.5 1 calc R U P B -1
C73 C 0.5907(6) 0.4708(6) 0.4307(4) 0.076(2) Uani 0.5 1 d D U P B -1
H73 H 0.6378 0.4415 0.4027 0.091 Uiso 0.5 1 calc R U P B -1
C74 C 0.5607(9) 0.5584(10) 0.4202(6) 0.095(4) Uani 0.5 1 d D U P B -1
H74 H 0.5873 0.5896 0.3853 0.114 Uiso 0.5 1 calc R U P B -1
C75 C 0.4951(7) 0.5935(6) 0.4608(5) 0.084(3) Uani 0.5 1 d D U P B -1
H75 H 0.4746 0.6511 0.4536 0.101 Uiso 0.5 1 calc R U P B -1
C76 C 0.4521(10) 0.5529(9) 0.5145(7) 0.086(4) Uani 0.5 1 d D U P B -1
H76 H 0.4051 0.5825 0.5424 0.103 Uiso 0.5 1 calc R U P B -1
C77 C 0.4346(7) 0.4267(10) 0.5811(6) 0.086(4) Uani 0.5 1 d D U P B -1
H77A H 0.3993 0.3670 0.5564 0.103 Uiso 0.5 1 calc R U P B -1
H77B H 0.4865 0.4096 0.6094 0.103 Uiso 0.5 1 calc R U P B -1
C78 C 0.3709(6) 0.4747(7) 0.6316(6) 0.080(2) Uani 0.5 1 d D U P B -1
H78A H 0.4024 0.5356 0.6560 0.120 Uiso 0.5 1 calc R U P B -1
H78B H 0.3541 0.4360 0.6666 0.120 Uiso 0.5 1 calc R U P B -1
H78C H 0.3137 0.4845 0.6061 0.120 Uiso 0.5 1 calc R U P B -1
C81 C 0.6995(4) 0.9828(4) 0.8223(3) 0.1107(19) Uani 1 1 d D U . . .
C82 C 0.7136(5) 1.0505(4) 0.8824(4) 0.132(3) Uani 1 1 d D U . . .
H82 H 0.7623 1.0492 0.9165 0.158 Uiso 1 1 calc R U . . .
C83 C 0.6527(5) 1.1236(5) 0.8923(4) 0.128(2) Uani 1 1 d D U . . .
H83 H 0.6606 1.1715 0.9340 0.153 Uiso 1 1 calc R U . . .
C84 C 0.5821(6) 1.1261(4) 0.8422(4) 0.121(2) Uani 1 1 d D U . . .
H84 H 0.5424 1.1756 0.8481 0.145 Uiso 1 1 calc R U . . .
C85 C 0.5725(5) 1.0569(4) 0.7862(3) 0.1111(19) Uani 1 1 d D U . . .
H85 H 0.5232 1.0564 0.7520 0.133 Uiso 1 1 calc R U . . .
C86 C 0.6312(4) 0.9840(4) 0.7742(3) 0.0934(15) Uani 1 1 d D U . . .
H86 H 0.6224 0.9362 0.7324 0.112 Uiso 1 1 calc R U . . .
C87 C 0.7650(6) 0.9046(6) 0.8118(5) 0.159(3) Uani 1 1 d D U . . .
H87A H 0.7981 0.9074 0.8580 0.191 Uiso 1 1 calc R U . . .
H87B H 0.7248 0.8440 0.8006 0.191 Uiso 1 1 calc R U . . .
C88 C 0.8382(8) 0.9015(11) 0.7570(7) 0.249(7) Uani 1 1 d D U . . .
H88A H 0.8077 0.8996 0.7105 0.373 Uiso 1 1 calc R U . . .
H88B H 0.8711 0.8452 0.7551 0.373 Uiso 1 1 calc R U . . .
H88C H 0.8835 0.9576 0.7694 0.373 Uiso 1 1 calc R U . . .
C91 C -0.0984(6) 0.4899(10) 0.8699(8) 0.210(5) Uani 1 1 d D U . . .
C92 C -0.0827(7) 0.5526(11) 0.9340(7) 0.218(5) Uani 1 1 d D U . . .
H92 H -0.0630 0.5343 0.9763 0.261 Uiso 1 1 calc R U . . .
C93 C -0.0987(7) 0.6485(11) 0.9314(8) 0.235(5) Uani 1 1 d D U . . .
H93 H -0.0879 0.6916 0.9754 0.282 Uiso 1 1 calc R U . . .
C94 C -0.1285(8) 0.6902(12) 0.8726(10) 0.266(7) Uani 1 1 d D U . . .
H94 H -0.1379 0.7540 0.8733 0.320 Uiso 1 1 calc R U . . .
C95 C -0.1386(8) 0.6224(12) 0.8213(9) 0.264(6) Uani 1 1 d D U . . .
H95 H -0.1590 0.6368 0.7777 0.317 Uiso 1 1 calc R U . . .
C96 C -0.1240(6) 0.5259(10) 0.8184(6) 0.177(4) Uani 1 1 d D U . . .
H96 H -0.1345 0.4847 0.7735 0.213 Uiso 1 1 calc R U . . .
C97 C -0.0896(8) 0.3908(10) 0.8519(9) 0.243(6) Uani 1 1 d D U . . .
H97A H -0.0223 0.3901 0.8404 0.291 Uiso 1 1 calc R U . . .
H97B H -0.0928 0.3734 0.8990 0.291 Uiso 1 1 calc R U . . .
C98 C -0.1298(12) 0.3079(11) 0.8073(9) 0.285(8) Uani 1 1 d D U . . .
H98A H -0.0966 0.2549 0.8154 0.428 Uiso 1 1 calc R U . . .
H98B H -0.1964 0.2969 0.8175 0.428 Uiso 1 1 calc R U . . .
H98C H -0.1244 0.3140 0.7577 0.428 Uiso 1 1 calc R U . . .
C101 C 0.1418(8) 0.0184(6) 0.8360(5) 0.151(3) Uani 1 1 d . U . . .
C102 C 0.1016(6) 0.0746(5) 0.7983(4) 0.121(2) Uani 1 1 d . U . . .
H102 H 0.1162 0.0710 0.7500 0.145 Uiso 1 1 calc R U . . .
C103 C 0.0392(7) 0.1376(8) 0.8289(6) 0.169(4) Uani 1 1 d . U . . .
H103 H 0.0121 0.1751 0.8003 0.202 Uiso 1 1 calc R U . . .
C104 C 0.0167(10) 0.1471(10) 0.8941(7) 0.207(5) Uani 1 1 d . U . . .
H104 H -0.0231 0.1935 0.9138 0.249 Uiso 1 1 calc R U . . .
C105 C 0.0526(10) 0.0864(9) 0.9374(7) 0.199(5) Uani 1 1 d . U . . .
H105 H 0.0319 0.0869 0.9840 0.238 Uiso 1 1 calc R U . . .
C106 C 0.1207(10) 0.0253(8) 0.9069(6) 0.192(5) Uani 1 1 d . U . . .
H106 H 0.1514 -0.0103 0.9352 0.231 Uiso 1 1 calc R U . . .
C107 C 0.2217(9) -0.0391(5) 0.8025(5) 0.170(3) Uani 1 1 d . U . . .
H10A H 0.2078 -0.0583 0.7507 0.203 Uiso 1 1 calc R U . . .
H10B H 0.2207 -0.0970 0.8219 0.203 Uiso 1 1 calc R U . . .
C108 C 0.3256(9) 0.0144(7) 0.8150(6) 0.183(4) Uani 1 1 d . U . . .
H10C H 0.3262 0.0752 0.8008 0.275 Uiso 1 1 calc R U . . .
H10D H 0.3696 -0.0237 0.7867 0.275 Uiso 1 1 calc R U . . .
H10E H 0.3447 0.0243 0.8654 0.275 Uiso 1 1 calc R U . . .
C165 C 0.7705(6) 0.8013(7) 0.5503(5) 0.048(2) Uani 0.5 1 d . . P A 2
H16D H 0.7968 0.8257 0.5986 0.073 Uiso 0.5 1 calc R U P A 2
H16E H 0.8122 0.8241 0.5163 0.073 Uiso 0.5 1 calc R U P A 2
H16F H 0.7649 0.7324 0.5407 0.073 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.361(3) . ?
O1 C61 1.427(3) . ?
O2 C10 1.371(3) . ?
O2 C62 1.409(3) . ?
O3 C21 1.369(3) . ?
O3 C63 1.436(3) . ?
O4 C22 1.385(3) . ?
O4 C64 1.407(4) . ?
O5 C33 1.361(3) . ?
O5 C165 1.413(9) . ?
O5 C65 1.485(8) . ?
O6 C34 1.379(3) . ?
O6 C66 1.426(3) . ?
O7 C45 1.366(3) . ?
O7 C67 1.430(3) . ?
O8 C46 1.386(3) . ?
O8 C68 1.437(4) . ?
C1 C2 1.393(3) . ?
C1 C6 1.402(3) . ?
C1 C49 1.514(3) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(3) . ?
C3 C58 1.518(3) . ?
C4 C5 1.395(3) . ?
C4 C48 1.487(3) . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.484(3) . ?
C7 C12 1.407(3) . ?
C7 C8 1.411(3) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.406(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.484(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.404(3) . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(3) . ?
C15 C19 1.479(3) . ?
C16 C17 1.393(3) . ?
C16 C52 1.520(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C49 1.519(3) . ?
C19 C20 1.403(3) . ?
C19 C24 1.412(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.402(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.479(3) . ?
C25 C26 1.393(3) . ?
C25 C30 1.412(3) . ?
C26 C27 1.398(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(3) . ?
C27 C31 1.490(3) . ?
C28 C29 1.393(3) . ?
C28 C55 1.521(3) . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C52 1.519(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.409(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(3) . ?
C34 C35 1.375(3) . ?
C35 C36 1.400(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.480(3) . ?
C37 C38 1.403(3) . ?
C37 C42 1.407(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.410(3) . ?
C39 C43 1.488(3) . ?
C40 C41 1.392(3) . ?
C40 C58 1.520(3) . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C42 C55 1.519(3) . ?
C43 C44 1.397(3) . ?
C43 C48 1.400(3) . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(4) . ?
C46 C47 1.385(3) . ?
C47 C48 1.407(3) . ?
C47 H47 0.9500 . ?
C49 C50 1.532(3) . ?
C49 H49 1.0000 . ?
C50 C51 1.525(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.532(3) . ?
C52 H52 1.0000 . ?
C53 C54 1.521(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.528(3) . ?
C55 H55 1.0000 . ?
C56 C57 1.499(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.530(3) . ?
C58 H58 1.0000 . ?
C59 C60 1.509(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C71 C76 1.325(14) . ?
C71 C72 1.362(14) . ?
C71 C77 1.506(14) . ?
C72 C73 1.448(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.436(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.308(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.413(14) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.466(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 C86 1.335(8) . ?
C81 C82 1.360(8) . ?
C81 C87 1.527(10) . ?
C82 C83 1.424(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.387(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.318(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.403(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.498(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 C96 1.273(13) . ?
C91 C92 1.381(13) . ?
C91 C97 1.437(13) . ?
C92 C93 1.449(14) . ?
C92 H92 0.9500 . ?
C93 C94 1.462(15) . ?
C93 H93 0.9500 . ?
C94 C95 1.246(15) . ?
C94 H94 0.9500 . ?
C95 C96 1.433(14) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.401(14) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C101 C102 1.355(11) . ?
C101 C106 1.390(12) . ?
C101 C107 1.555(13) . ?
C102 C103 1.397(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.287(14) . ?
C103 H103 0.9500 . ?
C104 C105 1.451(17) . ?
C104 H104 0.9500 . ?
C105 C106 1.436(15) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.598(15) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 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
C9 O1 C61 116.26(18) . . ?
C10 O2 C62 116.31(18) . . ?
C21 O3 C63 116.8(2) . . ?
C22 O4 C64 113.0(2) . . ?
C33 O5 C165 115.6(4) . . ?
C33 O5 C65 115.8(4) . . ?
C34 O6 C66 112.41(18) . . ?
C45 O7 C67 117.2(2) . . ?
C46 O8 C68 113.9(2) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 C49 121.9(2) . . ?
C6 C1 C49 118.7(2) . . ?
C1 C2 C3 122.2(2) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 C58 121.6(2) . . ?
C4 C3 C58 119.3(2) . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C48 120.5(2) . . ?
C3 C4 C48 120.6(2) . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C7 119.6(2) . . ?
C1 C6 C7 121.5(2) . . ?
C12 C7 C8 118.7(2) . . ?
C12 C7 C6 122.8(2) . . ?
C8 C7 C6 118.41(19) . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
O1 C9 C8 125.3(2) . . ?
O1 C9 C10 115.5(2) . . ?
C8 C9 C10 119.2(2) . . ?
O2 C10 C11 125.2(2) . . ?
O2 C10 C9 115.24(19) . . ?
C11 C10 C9 119.6(2) . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.7(2) . . ?
C11 C12 C13 118.14(19) . . ?
C7 C12 C13 123.0(2) . . ?
C14 C13 C18 118.6(2) . . ?
C14 C13 C12 119.2(2) . . ?
C18 C13 C12 122.2(2) . . ?
C13 C14 C15 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 C19 119.3(2) . . ?
C16 C15 C19 121.5(2) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 C52 123.6(2) . . ?
C15 C16 C52 117.2(2) . . ?
C16 C17 C18 122.2(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 119.3(2) . . ?
C17 C18 C49 122.5(2) . . ?
C13 C18 C49 118.0(2) . . ?
C20 C19 C24 119.8(2) . . ?
C20 C19 C15 118.6(2) . . ?
C24 C19 C15 121.5(2) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
O3 C21 C20 124.2(2) . . ?
O3 C21 C22 116.8(2) . . ?
C20 C21 C22 119.0(2) . . ?
C23 C22 O4 119.2(2) . . ?
C23 C22 C21 120.1(2) . . ?
O4 C22 C21 120.5(2) . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 118.2(2) . . ?
C23 C24 C25 120.0(2) . . ?
C19 C24 C25 121.8(2) . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 C24 120.2(2) . . ?
C30 C25 C24 120.8(2) . . ?
C25 C26 C27 121.8(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 119.0(2) . . ?
C26 C27 C31 119.5(2) . . ?
C28 C27 C31 121.5(2) . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 C55 121.6(2) . . ?
C27 C28 C55 119.2(2) . . ?
C30 C29 C28 122.3(2) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C25 118.9(2) . . ?
C29 C30 C52 121.5(2) . . ?
C25 C30 C52 119.3(2) . . ?
C32 C31 C36 119.7(2) . . ?
C32 C31 C27 118.4(2) . . ?
C36 C31 C27 121.8(2) . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
O5 C33 C32 125.4(2) . . ?
O5 C33 C34 116.1(2) . . ?
C32 C33 C34 118.5(2) . . ?
C35 C34 O6 119.8(2) . . ?
C35 C34 C33 119.7(2) . . ?
O6 C34 C33 120.5(2) . . ?
C34 C35 C36 122.7(2) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 C37 118.5(2) . . ?
C31 C36 C37 123.7(2) . . ?
C38 C37 C42 118.6(2) . . ?
C38 C37 C36 119.6(2) . . ?
C42 C37 C36 121.8(2) . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.4(2) . . ?
C38 C39 C43 119.9(2) . . ?
C40 C39 C43 120.6(2) . . ?
C41 C40 C39 118.5(2) . . ?
C41 C40 C58 123.4(2) . . ?
C39 C40 C58 117.8(2) . . ?
C40 C41 C42 122.4(2) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C37 119.1(2) . . ?
C41 C42 C55 122.9(2) . . ?
C37 C42 C55 117.7(2) . . ?
C44 C43 C48 119.7(2) . . ?
C44 C43 C39 118.5(2) . . ?
C48 C43 C39 121.7(2) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
O7 C45 C44 124.5(2) . . ?
O7 C45 C46 116.4(2) . . ?
C44 C45 C46 119.1(2) . . ?
C47 C46 O8 118.9(2) . . ?
C47 C46 C45 120.0(2) . . ?
O8 C46 C45 121.0(2) . . ?
C46 C47 C48 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 118.6(2) . . ?
C43 C48 C4 121.7(2) . . ?
C47 C48 C4 119.6(2) . . ?
C1 C49 C18 104.51(17) . . ?
C1 C49 C50 114.89(19) . . ?
C18 C49 C50 115.49(19) . . ?
C1 C49 H49 107.1 . . ?
C18 C49 H49 107.1 . . ?
C50 C49 H49 107.1 . . ?
C51 C50 C49 113.2(2) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C30 C52 C16 103.78(17) . . ?
C30 C52 C53 114.55(19) . . ?
C16 C52 C53 115.70(19) . . ?
C30 C52 H52 107.5 . . ?
C16 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C54 C53 C52 112.6(2) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C55 C28 104.18(18) . . ?
C42 C55 C56 115.7(2) . . ?
C28 C55 C56 115.11(19) . . ?
C42 C55 H55 107.1 . . ?
C28 C55 H55 107.1 . . ?
C56 C55 H55 107.1 . . ?
C57 C56 C55 112.2(2) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C3 C58 C40 103.47(18) . . ?
C3 C58 C59 115.3(2) . . ?
C40 C58 C59 115.4(2) . . ?
C3 C58 H58 107.4 . . ?
C40 C58 H58 107.4 . . ?
C59 C58 H58 107.4 . . ?
C60 C59 C58 112.5(2) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C61 H61A 109.5 . . ?
O1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 C62 H62A 109.5 . . ?
O2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O3 C63 H63A 109.5 . . ?
O3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O4 C64 H64A 109.5 . . ?
O4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O5 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O6 C66 H66A 109.5 . . ?
O6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O7 C67 H67A 109.5 . . ?
O7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C76 C71 C72 122.1(11) . . ?
C76 C71 C77 119.1(11) . . ?
C72 C71 C77 118.8(9) . . ?
C71 C72 C73 119.8(10) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 117.7(11) . . ?
C74 C73 H73 121.2 . . ?
C72 C73 H73 121.2 . . ?
C75 C74 C73 117.2(13) . . ?
C75 C74 H74 121.4 . . ?
C73 C74 H74 121.4 . . ?
C74 C75 C76 125.5(11) . . ?
C74 C75 H75 117.3 . . ?
C76 C75 H75 117.3 . . ?
C71 C76 C75 117.8(13) . . ?
C71 C76 H76 121.1 . . ?
C75 C76 H76 121.1 . . ?
C78 C77 C71 122.1(11) . . ?
C78 C77 H77A 106.8 . . ?
C71 C77 H77A 106.8 . . ?
C78 C77 H77B 106.8 . . ?
C71 C77 H77B 106.8 . . ?
H77A C77 H77B 106.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C86 C81 C82 121.6(7) . . ?
C86 C81 C87 120.8(6) . . ?
C82 C81 C87 117.6(7) . . ?
C81 C82 C83 117.7(7) . . ?
C81 C82 H82 121.2 . . ?
C83 C82 H82 121.2 . . ?
C84 C83 C82 121.2(7) . . ?
C84 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C85 C84 C83 117.1(7) . . ?
C85 C84 H84 121.5 . . ?
C83 C84 H84 121.5 . . ?
C84 C85 C86 123.5(7) . . ?
C84 C85 H85 118.3 . . ?
C86 C85 H85 118.3 . . ?
C81 C86 C85 118.9(6) . . ?
C81 C86 H86 120.6 . . ?
C85 C86 H86 120.6 . . ?
C88 C87 C81 120.0(9) . . ?
C88 C87 H87A 107.3 . . ?
C81 C87 H87A 107.3 . . ?
C88 C87 H87B 107.3 . . ?
C81 C87 H87B 107.3 . . ?
H87A C87 H87B 106.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C96 C91 C92 114.8(13) . . ?
C96 C91 C97 114.9(14) . . ?
C92 C91 C97 130.4(15) . . ?
C91 C92 C93 114.4(13) . . ?
C91 C92 H92 122.8 . . ?
C93 C92 H92 122.8 . . ?
C92 C93 C94 131.1(14) . . ?
C92 C93 H93 114.5 . . ?
C94 C93 H93 114.5 . . ?
C95 C94 C93 103.6(15) . . ?
C95 C94 H94 128.2 . . ?
C93 C94 H94 128.2 . . ?
C94 C95 C96 129.5(17) . . ?
C94 C95 H95 115.3 . . ?
C96 C95 H95 115.3 . . ?
C91 C96 C95 126.6(14) . . ?
C91 C96 H96 116.7 . . ?
C95 C96 H96 116.7 . . ?
C98 C97 C91 141.6(14) . . ?
C98 C97 H97A 101.6 . . ?
C91 C97 H97A 101.6 . . ?
C98 C97 H97B 101.6 . . ?
C91 C97 H97B 101.6 . . ?
H97A C97 H97B 104.6 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C102 C101 C106 118.6(10) . . ?
C102 C101 C107 118.7(8) . . ?
C106 C101 C107 121.9(10) . . ?
C101 C102 C103 121.4(8) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C104 C103 C102 122.9(12) . . ?
C104 C103 H103 118.5 . . ?
C102 C103 H103 118.5 . . ?
C103 C104 C105 119.3(13) . . ?
C103 C104 H104 120.3 . . ?
C105 C104 H104 120.3 . . ?
C106 C105 C104 117.4(11) . . ?
C106 C105 H105 121.3 . . ?
C104 C105 H105 121.3 . . ?
C101 C106 C105 120.0(12) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C107 C108 115.5(7) . . ?
C101 C107 H10A 108.4 . . ?
C108 C107 H10A 108.4 . . ?
C101 C107 H10B 108.4 . . ?
C108 C107 H10B 108.4 . . ?
H10A C107 H10B 107.5 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
H10C C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
O5 C165 H16D 109.5 . . ?
O5 C165 H16E 109.5 . . ?
H16D C165 H16E 109.5 . . ?
O5 C165 H16F 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.2(3) . . . . ?
C49 C1 C2 C3 173.1(2) . . . . ?
C1 C2 C3 C4 2.5(3) . . . . ?
C1 C2 C3 C58 -170.8(2) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C58 C3 C4 C5 172.6(2) . . . . ?
C2 C3 C4 C48 -178.1(2) . . . . ?
C58 C3 C4 C48 -4.7(3) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C48 C4 C5 C6 175.1(2) . . . . ?
C4 C5 C6 C1 3.5(3) . . . . ?
C4 C5 C6 C7 -174.0(2) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C49 C1 C6 C5 -176.2(2) . . . . ?
C2 C1 C6 C7 175.7(2) . . . . ?
C49 C1 C6 C7 1.2(3) . . . . ?
C5 C6 C7 C12 131.7(2) . . . . ?
C1 C6 C7 C12 -45.8(3) . . . . ?
C5 C6 C7 C8 -44.3(3) . . . . ?
C1 C6 C7 C8 138.3(2) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 C9 175.3(2) . . . . ?
C61 O1 C9 C8 -7.8(3) . . . . ?
C61 O1 C9 C10 171.9(2) . . . . ?
C7 C8 C9 O1 179.3(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C62 O2 C10 C11 0.3(3) . . . . ?
C62 O2 C10 C9 -179.5(2) . . . . ?
O1 C9 C10 O2 1.1(3) . . . . ?
C8 C9 C10 O2 -179.2(2) . . . . ?
O1 C9 C10 C11 -178.8(2) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
O2 C10 C11 C12 180.0(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C10 C11 C12 C13 -176.7(2) . . . . ?
C8 C7 C12 C11 1.6(3) . . . . ?
C6 C7 C12 C11 -174.3(2) . . . . ?
C8 C7 C12 C13 176.9(2) . . . . ?
C6 C7 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C14 42.0(3) . . . . ?
C7 C12 C13 C14 -133.4(2) . . . . ?
C11 C12 C13 C18 -141.0(2) . . . . ?
C7 C12 C13 C18 43.6(3) . . . . ?
C18 C13 C14 C15 -3.4(3) . . . . ?
C12 C13 C14 C15 173.8(2) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C13 C14 C15 C19 -174.4(2) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C19 C15 C16 C17 177.01(19) . . . . ?
C14 C15 C16 C52 -171.36(19) . . . . ?
C19 C15 C16 C52 4.2(3) . . . . ?
C15 C16 C17 C18 -2.0(3) . . . . ?
C52 C16 C17 C18 170.3(2) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C16 C17 C18 C49 -174.7(2) . . . . ?
C14 C13 C18 C17 2.8(3) . . . . ?
C12 C13 C18 C17 -174.3(2) . . . . ?
C14 C13 C18 C49 177.6(2) . . . . ?
C12 C13 C18 C49 0.5(3) . . . . ?
C14 C15 C19 C20 -53.1(3) . . . . ?
C16 C15 C19 C20 131.3(2) . . . . ?
C14 C15 C19 C24 123.3(2) . . . . ?
C16 C15 C19 C24 -52.3(3) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
C15 C19 C20 C21 176.0(2) . . . . ?
C63 O3 C21 C20 -12.5(3) . . . . ?
C63 O3 C21 C22 167.5(2) . . . . ?
C19 C20 C21 O3 179.1(2) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C64 O4 C22 C23 -100.6(3) . . . . ?
C64 O4 C22 C21 83.8(3) . . . . ?
O3 C21 C22 C23 -179.4(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
O3 C21 C22 O4 -3.7(4) . . . . ?
C20 C21 C22 O4 176.3(2) . . . . ?
O4 C22 C23 C24 -174.6(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C19 -2.5(3) . . . . ?
C22 C23 C24 C25 179.0(2) . . . . ?
C20 C19 C24 C23 2.1(3) . . . . ?
C15 C19 C24 C23 -174.2(2) . . . . ?
C20 C19 C24 C25 -179.3(2) . . . . ?
C15 C19 C24 C25 4.3(3) . . . . ?
C23 C24 C25 C26 47.3(3) . . . . ?
C19 C24 C25 C26 -131.2(2) . . . . ?
C23 C24 C25 C30 -135.3(2) . . . . ?
C19 C24 C25 C30 46.2(3) . . . . ?
C30 C25 C26 C27 -2.1(3) . . . . ?
C24 C25 C26 C27 175.3(2) . . . . ?
C25 C26 C27 C28 3.3(3) . . . . ?
C25 C26 C27 C31 -174.1(2) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C31 C27 C28 C29 175.8(2) . . . . ?
C26 C27 C28 C55 -176.1(2) . . . . ?
C31 C27 C28 C55 1.2(3) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C55 C28 C29 C30 173.1(2) . . . . ?
C28 C29 C30 C25 2.5(3) . . . . ?
C28 C29 C30 C52 -171.1(2) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
C24 C25 C30 C29 -178.2(2) . . . . ?
C26 C25 C30 C52 172.9(2) . . . . ?
C24 C25 C30 C52 -4.5(3) . . . . ?
C26 C27 C31 C32 -43.3(3) . . . . ?
C28 C27 C31 C32 139.3(2) . . . . ?
C26 C27 C31 C36 132.8(2) . . . . ?
C28 C27 C31 C36 -44.6(3) . . . . ?
C36 C31 C32 C33 0.5(4) . . . . ?
C27 C31 C32 C33 176.7(2) . . . . ?
C165 O5 C33 C32 -8.1(6) . . . . ?
C65 O5 C33 C32 23.6(5) . . . . ?
C165 O5 C33 C34 170.3(5) . . . . ?
C65 O5 C33 C34 -158.0(4) . . . . ?
C31 C32 C33 O5 178.5(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C66 O6 C34 C35 -105.8(2) . . . . ?
C66 O6 C34 C33 75.3(3) . . . . ?
O5 C33 C34 C35 -179.4(2) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
O5 C33 C34 O6 -0.5(3) . . . . ?
C32 C33 C34 O6 178.0(2) . . . . ?
O6 C34 C35 C36 -178.0(2) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C34 C35 C36 C37 -175.8(2) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C27 C31 C36 C35 -176.5(2) . . . . ?
C32 C31 C36 C37 174.8(2) . . . . ?
C27 C31 C36 C37 -1.2(3) . . . . ?
C35 C36 C37 C38 43.8(3) . . . . ?
C31 C36 C37 C38 -131.5(2) . . . . ?
C35 C36 C37 C42 -138.8(2) . . . . ?
C31 C36 C37 C42 45.9(3) . . . . ?
C42 C37 C38 C39 -3.0(3) . . . . ?
C36 C37 C38 C39 174.5(2) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C37 C38 C39 C43 -175.1(2) . . . . ?
C38 C39 C40 C41 1.3(3) . . . . ?
C43 C39 C40 C41 177.6(2) . . . . ?
C38 C39 C40 C58 -171.9(2) . . . . ?
C43 C39 C40 C58 4.4(3) . . . . ?
C39 C40 C41 C42 -2.1(3) . . . . ?
C58 C40 C41 C42 170.7(2) . . . . ?
C40 C41 C42 C37 0.2(3) . . . . ?
C40 C41 C42 C55 -174.6(2) . . . . ?
C38 C37 C42 C41 2.3(3) . . . . ?
C36 C37 C42 C41 -175.1(2) . . . . ?
C38 C37 C42 C55 177.3(2) . . . . ?
C36 C37 C42 C55 -0.1(3) . . . . ?
C38 C39 C43 C44 -53.8(3) . . . . ?
C40 C39 C43 C44 129.9(2) . . . . ?
C38 C39 C43 C48 123.9(2) . . . . ?
C40 C39 C43 C48 -52.4(3) . . . . ?
C48 C43 C44 C45 0.0(4) . . . . ?
C39 C43 C44 C45 177.8(2) . . . . ?
C67 O7 C45 C44 -9.7(4) . . . . ?
C67 O7 C45 C46 170.7(2) . . . . ?
C43 C44 C45 O7 177.5(2) . . . . ?
C43 C44 C45 C46 -2.9(4) . . . . ?
C68 O8 C46 C47 -109.8(3) . . . . ?
C68 O8 C46 C45 74.7(3) . . . . ?
O7 C45 C46 C47 -177.6(2) . . . . ?
C44 C45 C46 C47 2.8(4) . . . . ?
O7 C45 C46 O8 -2.2(4) . . . . ?
C44 C45 C46 O8 178.2(2) . . . . ?
O8 C46 C47 C48 -175.3(2) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C44 C43 C48 C47 3.0(3) . . . . ?
C39 C43 C48 C47 -174.6(2) . . . . ?
C44 C43 C48 C4 -178.4(2) . . . . ?
C39 C43 C48 C4 4.0(3) . . . . ?
C46 C47 C48 C43 -3.2(4) . . . . ?
C46 C47 C48 C4 178.2(2) . . . . ?
C5 C4 C48 C43 -130.2(2) . . . . ?
C3 C4 C48 C43 47.0(3) . . . . ?
C5 C4 C48 C47 48.4(3) . . . . ?
C3 C4 C48 C47 -134.4(2) . . . . ?
C2 C1 C49 C18 -101.4(2) . . . . ?
C6 C1 C49 C18 72.9(2) . . . . ?
C2 C1 C49 C50 26.2(3) . . . . ?
C6 C1 C49 C50 -159.5(2) . . . . ?
C17 C18 C49 C1 101.1(2) . . . . ?
C13 C18 C49 C1 -73.6(2) . . . . ?
C17 C18 C49 C50 -26.1(3) . . . . ?
C13 C18 C49 C50 159.2(2) . . . . ?
C1 C49 C50 C51 173.8(2) . . . . ?
C18 C49 C50 C51 -64.4(3) . . . . ?
C29 C30 C52 C16 101.9(2) . . . . ?
C25 C30 C52 C16 -71.7(2) . . . . ?
C29 C30 C52 C53 -25.2(3) . . . . ?
C25 C30 C52 C53 161.2(2) . . . . ?
C17 C16 C52 C30 -100.2(2) . . . . ?
C15 C16 C52 C30 72.2(2) . . . . ?
C17 C16 C52 C53 26.1(3) . . . . ?
C15 C16 C52 C53 -161.46(19) . . . . ?
C30 C52 C53 C54 -173.5(2) . . . . ?
C16 C52 C53 C54 65.8(3) . . . . ?
C41 C42 C55 C28 101.6(2) . . . . ?
C37 C42 C55 C28 -73.3(2) . . . . ?
C41 C42 C55 C56 -25.9(3) . . . . ?
C37 C42 C55 C56 159.3(2) . . . . ?
C29 C28 C55 C42 -101.3(2) . . . . ?
C27 C28 C55 C42 73.2(3) . . . . ?
C29 C28 C55 C56 26.5(3) . . . . ?
C27 C28 C55 C56 -159.0(2) . . . . ?
C42 C55 C56 C57 -66.7(3) . . . . ?
C28 C55 C56 C57 171.5(2) . . . . ?
C2 C3 C58 C40 101.7(2) . . . . ?
C4 C3 C58 C40 -71.6(3) . . . . ?
C2 C3 C58 C59 -25.3(3) . . . . ?
C4 C3 C58 C59 161.4(2) . . . . ?
C41 C40 C58 C3 -100.8(2) . . . . ?
C39 C40 C58 C3 72.0(2) . . . . ?
C41 C40 C58 C59 26.1(3) . . . . ?
C39 C40 C58 C59 -161.1(2) . . . . ?
C3 C58 C59 C60 -172.0(2) . . . . ?
C40 C58 C59 C60 67.4(3) . . . . ?
C76 C71 C72 C73 0.0(3) . . . . ?
C77 C71 C72 C73 179.8(3) . . . . ?
C71 C72 C73 C74 0.1(3) . . . . ?
C72 C73 C74 C75 -0.4(6) . . . . ?
C73 C74 C75 C76 0.7(8) . . . . ?
C72 C71 C76 C75 0.2(6) . . . . ?
C77 C71 C76 C75 -179.6(4) . . . . ?
C74 C75 C76 C71 -0.6(8) . . . . ?
C76 C71 C77 C78 -8.4(8) . . . . ?
C72 C71 C77 C78 171.8(7) . . . . ?
C86 C81 C82 C83 -0.1(3) . . . . ?
C87 C81 C82 C83 179.9(2) . . . . ?
C81 C82 C83 C84 -0.6(3) . . . . ?
C82 C83 C84 C85 1.6(5) . . . . ?
C83 C84 C85 C86 -2.0(7) . . . . ?
C82 C81 C86 C85 -0.2(5) . . . . ?
C87 C81 C86 C85 179.8(4) . . . . ?
C84 C85 C86 C81 1.3(6) . . . . ?
C86 C81 C87 C88 72.0(9) . . . . ?
C82 C81 C87 C88 -108.0(9) . . . . ?
C96 C91 C92 C93 0.3(3) . . . . ?
C97 C91 C92 C93 179.7(3) . . . . ?
C91 C92 C93 C94 0.0(3) . . . . ?
C92 C93 C94 C95 0.2(6) . . . . ?
C93 C94 C95 C96 -0.7(8) . . . . ?
C92 C91 C96 C95 -0.8(6) . . . . ?
C97 C91 C96 C95 179.7(5) . . . . ?
C94 C95 C96 C91 1.2(10) . . . . ?
C96 C91 C97 C98 -34(2) . . . . ?
C92 C91 C97 C98 146(2) . . . . ?
C106 C101 C102 C103 -0.8(16) . . . . ?
C107 C101 C102 C103 -170.9(9) . . . . ?
C101 C102 C103 C104 0.7(17) . . . . ?
C102 C103 C104 C105 -4(2) . . . . ?
C103 C104 C105 C106 7(2) . . . . ?
C102 C101 C106 C105 4.2(18) . . . . ?
C107 C101 C106 C105 174.0(11) . . . . ?
C104 C105 C106 C101 -7(2) . . . . ?
C102 C101 C107 C108 87.1(12) . . . . ?
C106 C101 C107 C108 -82.7(13) . . . . ?





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethylbenzene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-DMSO
_database_code_depnum_ccdc_archive 'CCDC 1826432'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_block_code                ntl1802_JNS_646
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1⁴,7⁴:1⁶,3⁶:3⁴,5⁶:5⁴,7⁶-Tetrakis(4,5-dimethoxy[1,2]benzeno)-2,4,6,8-tetraethyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C68 H64 O8) 14(C2 H6 O S)'
_chemical_formula_sum            'C164 H212 O30 S14'
_chemical_formula_weight         3112.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7858(4)
_cell_length_b                   20.0431(4)
_cell_length_c                   25.8482(5)
_cell_angle_alpha                87.859(2)
_cell_angle_beta                 88.846(2)
_cell_angle_gamma                68.982(2)
_cell_volume                     8111.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    33532
_cell_measurement_theta_min      4.077
_cell_measurement_theta_max      74.372
_exptl_crystal_preparation       
;
Crystals were grown by evaporation of dimethylsulfoxide/chloroform 
solution.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.307
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2014)
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            63304
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.422
_diffrn_reflns_theta_max         74.543
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             32042
_reflns_number_gt                27481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
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 0.036 0.250 0.667 7 6 ' '
2 0.251 0.483 0.758 66 19 '2(H2O) '
3 0.428 0.458 0.106 7 0 ' '
4 0.571 0.542 0.894 7 0 ' '
5 0.749 0.517 0.242 66 19 ' 2(H2O)'
6 0.964 0.750 0.333 7 6 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_structure_solution    'SHELXt-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.9 (CCDC, 2016)'
_computing_publication_material  'enCIFer 1.6 (CCDC, 2016)'
_refine_special_details          
;The main macrocycles were well ordered. 14 dimethylsulfoxide molecules 
were present in various states of disorder. These were refined using 
geometric (DFIX, EXYZ) and ADP (EADP, ISOR, RIGU) restraints/constraints. 
Further regions of solvent that could not be adequately modelled were 
accounted for using the PLATON SQUEEZE function. The largest residual 
electron density peak (2.53 eA-3) and hole (-2.46 eA-3) are proximal to 
a disordered DMSO molecule (S101 and S202).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1648P)²+27.8018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32042
_refine_ls_number_parameters     2000
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.1001
_refine_ls_wR_factor_ref         0.2868
_refine_ls_wR_factor_gt          0.2748
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         2.533
_refine_diff_density_min         -2.463
_refine_diff_density_rms         0.119
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S101 S 0.38867(14) 0.6840(2) -0.23940(8) 0.1185(11) Uani 1 1 d . U . . .
S102 S 0.3087(4) 0.3387(3) 0.1252(2) 0.0968(13) Uani 0.5 1 d D U P A 1
S103 S 0.05937(7) 0.86535(6) 0.02494(4) 0.0256(2) Uani 0.9 1 d . . P B 1
S104 S 0.26874(7) 0.92952(6) 0.11047(4) 0.0340(2) Uani 1 1 d . . . . .
S105 S -0.13841(11) 0.98496(9) 0.11579(6) 0.0205(3) Uani 0.5 1 d D U P C 1
S106 S -0.28456(13) 0.68279(10) 0.12125(7) 0.0718(5) Uani 1 1 d . . . . .
S107 S 0.44348(10) 0.60049(8) 0.24254(7) 0.0497(4) Uani 0.9 1 d . . P D 1
S108 S 0.33988(10) 1.02223(8) 0.35169(6) 0.0304(3) Uani 0.7 1 d . . P E 1
S109 S 0.43848(8) 1.13669(6) 0.51961(4) 0.0247(2) Uani 0.8 1 d . . P F 1
S110 S 0.22166(11) 1.06324(10) 0.60787(7) 0.0434(4) Uani 0.7 1 d D U P G 1
S111 S 0.86773(8) 0.70802(8) 0.75621(5) 0.0467(3) Uani 1 1 d D . . . .
S112 S 1.1284(4) 0.6862(3) 0.6306(3) 0.0580(5) Uani 0.5 1 d D U P H 1
S113 S 1.19254(8) 0.63915(6) 0.35013(5) 0.0403(3) Uani 1 1 d . . . . .
S114 S 0.9972(2) 0.54143(17) 0.31261(12) 0.0485(7) Uani 0.4 1 d D U P I 1
S202 S 0.3300(4) 0.3440(3) 0.0954(2) 0.0968(13) Uani 0.5 1 d D U P J 2
S203 S 0.0586(6) 0.8622(5) -0.0271(4) 0.0256(2) Uani 0.1 1 d . . P K 2
S205 S -0.16871(14) 1.02819(12) 0.14869(8) 0.0351(5) Uani 0.5 1 d D . P L 2
S207 S 0.4091(4) 0.6683(4) 0.2231(3) 0.0497(4) Uani 0.1 1 d D . P M 2
S208 S 0.3650(2) 0.97245(16) 0.38528(12) 0.0245(6) Uani 0.3 1 d . . P N 2
S209 S 0.4428(3) 1.1395(2) 0.46602(16) 0.0181(8) Uani 0.2 1 d . . P O 2
S210 S 0.28356(19) 1.01034(15) 0.58907(12) 0.0218(6) Uani 0.3 1 d D U P P 2
S212 S 1.1225(4) 0.6834(3) 0.6256(3) 0.0580(5) Uani 0.5 1 d D U P Q 2
O1 O 0.4683(2) 0.8418(2) -0.09359(13) 0.0434(8) Uani 1 1 d . . . . .
O2 O 0.4907(3) 0.8396(3) 0.00441(14) 0.0550(11) Uani 1 1 d . . . . .
O3 O 0.20362(18) 0.86428(17) 0.25823(11) 0.0296(6) Uani 1 1 d . . . . .
O4 O 0.04253(18) 0.89659(18) 0.27078(12) 0.0334(7) Uani 1 1 d . . . . .
O5 O -0.37197(16) 0.95514(13) 0.08761(9) 0.0199(5) Uani 1 1 d . . . . .
O6 O -0.39909(16) 0.95444(14) -0.00949(10) 0.0217(5) Uani 1 1 d . . . . .
O7 O -0.08458(18) 0.93215(15) -0.25410(10) 0.0267(6) Uani 1 1 d . . . . .
O8 O 0.0771(2) 0.89843(18) -0.27503(11) 0.0347(7) Uani 1 1 d . . . . .
O11 O 1.0075(2) 0.81846(18) 0.49577(11) 0.0332(7) Uani 1 1 d . . . . .
O12 O 0.96960(18) 0.83895(16) 0.59134(11) 0.0290(6) Uani 1 1 d . . . . .
O13 O 0.55671(17) 0.92790(15) 0.76954(10) 0.0251(6) Uani 1 1 d . . . . .
O14 O 0.39751(18) 0.95706(16) 0.75033(11) 0.0289(6) Uani 1 1 d . . . . .
O15 O 0.09965(15) 0.96289(13) 0.50987(9) 0.0189(5) Uani 1 1 d . . . . .
O16 O 0.13235(15) 0.95491(13) 0.41207(9) 0.0185(5) Uani 1 1 d . . . . .
O17 O 0.55806(17) 0.87249(16) 0.22940(10) 0.0262(6) Uani 1 1 d . . . . .
O18 O 0.71877(17) 0.84045(16) 0.24164(10) 0.0258(6) Uani 1 1 d . . . . .
O101 O 0.3362(4) 0.7598(4) -0.2168(2) 0.0958(18) Uani 1 1 d . U . . .
C303 C 0.3726(6) 0.3619(4) 0.0770(3) 0.045(2) Uani 0.5 1 d D U P A 1
H30A H 0.3389 0.3799 0.0455 0.067 Uiso 0.5 1 calc R U P A 1
H30B H 0.3916 0.3990 0.0899 0.067 Uiso 0.5 1 calc R U P A 1
H30C H 0.4224 0.3195 0.0690 0.067 Uiso 0.5 1 calc R U P A 1
O103 O 0.1203(2) 0.89610(18) -0.00183(15) 0.0416(8) Uani 0.7 1 d . . P B 1
O104 O 0.3022(2) 0.9767(2) 0.13922(13) 0.0481(9) Uani 1 1 d . . . . .
O105 O -0.16027(17) 0.95226(14) 0.16481(10) 0.0303(6) Uani 0.5 1 d D U P C 1
O106 O -0.2738(4) 0.6091(3) 0.1169(3) 0.116(3) Uani 1 1 d . . . . .
O107 O 0.3520(3) 0.6429(3) 0.25704(18) 0.0688(12) Uani 0.9 1 d . . P D 1
O108 O 0.3422(2) 0.95085(17) 0.33354(12) 0.0334(7) Uani 0.7 1 d . . P E 1
O109 O 0.3770(2) 1.10728(19) 0.49555(15) 0.0435(8) Uani 0.8 1 d . . P F 1
O110 O 0.1625(4) 1.1343(3) 0.6229(3) 0.088(2) Uani 0.7 1 d D U P G 1
O111 O 0.8157(2) 0.77791(15) 0.72928(17) 0.0562(10) Uani 1 1 d D . . . .
O112 O 1.2017(4) 0.6399(4) 0.6632(3) 0.0580(5) Uani 0.5 1 d D U P H 1
O113 O 1.1123(3) 0.6539(2) 0.38089(15) 0.0558(10) Uani 1 1 d . . . . .
O114 O 0.9668(6) 0.4862(3) 0.2912(3) 0.208(5) Uani 0.5 1 d D U P I 1
O202 O 0.4025(6) 0.3302(6) 0.1313(4) 0.111(4) Uani 0.5 1 d D U P J 2
O203 O 0.1203(2) 0.89610(18) -0.00183(15) 0.0416(8) Uani 0.3 1 d . . P K 2
O205 O -0.16027(17) 0.95226(14) 0.16481(10) 0.0303(6) Uani 0.5 1 d . . P L 2
O207 O 0.3520(3) 0.6429(3) 0.25704(18) 0.0688(12) Uani 0.1 1 d D . P M 2
O208 O 0.3422(2) 0.95085(17) 0.33354(12) 0.0334(7) Uani 0.3 1 d . . P N 2
O209 O 0.3770(2) 1.10728(19) 0.49555(15) 0.0435(8) Uani 0.2 1 d . . P O 2
O210 O 0.2316(5) 0.9843(4) 0.6277(2) 0.0207(16) Uani 0.3 1 d D U P P 2
O212 O 1.1566(5) 0.6094(3) 0.6493(3) 0.0580(5) Uani 0.5 1 d D U P Q 2
C101 C 0.2815(2) 0.6328(2) -0.06118(13) 0.0205(7) Uani 1 1 d . . . . .
C102 C 0.2207(2) 0.6091(2) -0.08224(14) 0.0206(7) Uani 1 1 d . . . . .
H102 H 0.2219 0.5624 -0.0732 0.025 Uiso 1 1 calc R U . . .
C103 C 0.1584(2) 0.65230(19) -0.11612(13) 0.0190(7) Uani 1 1 d . . . . .
C104 C 0.1582(2) 0.7204(2) -0.13102(13) 0.0189(7) Uani 1 1 d . . . . .
C105 C 0.2212(2) 0.7430(2) -0.11126(14) 0.0206(7) Uani 1 1 d . . . . .
H105 H 0.2231 0.7880 -0.1226 0.025 Uiso 1 1 calc R U . . .
C106 C 0.2809(2) 0.7013(2) -0.07558(13) 0.0200(7) Uani 1 1 d . . . . .
C107 C 0.3424(2) 0.5903(2) -0.01886(14) 0.0234(7) Uani 1 1 d . . . . .
H107 H 0.3975 0.5980 -0.0249 0.028 Uiso 1 1 calc R U . . .
C108 C 0.3631(3) 0.5093(2) -0.01664(16) 0.0295(9) Uani 1 1 d . . . . .
H10A H 0.3939 0.4888 0.0158 0.035 Uiso 1 1 calc R U . . .
H10B H 0.3091 0.4997 -0.0161 0.035 Uiso 1 1 calc R U . . .
C109 C 0.4173(3) 0.4725(3) -0.0625(2) 0.0423(11) Uani 1 1 d . . . . .
H10C H 0.3848 0.4891 -0.0945 0.063 Uiso 1 1 calc R U . . .
H10D H 0.4328 0.4206 -0.0581 0.063 Uiso 1 1 calc R U . . .
H10E H 0.4693 0.4841 -0.0645 0.063 Uiso 1 1 calc R U . . .
C110 C 0.2092(2) 0.64165(18) 0.10600(13) 0.0182(7) Uani 1 1 d . . . . .
C111 C 0.2542(2) 0.60246(19) 0.06415(14) 0.0208(7) Uani 1 1 d . . . . .
H111 H 0.2514 0.5568 0.0587 0.025 Uiso 1 1 calc R U . . .
C112 C 0.3031(2) 0.6281(2) 0.03030(14) 0.0220(7) Uani 1 1 d . . . . .
C113 C 0.3092(2) 0.6949(2) 0.03903(14) 0.0218(7) Uani 1 1 d . . . . .
C114 C 0.2672(2) 0.7331(2) 0.08166(14) 0.0201(7) Uani 1 1 d . . . . .
H114 H 0.2740 0.7769 0.0887 0.024 Uiso 1 1 calc R U . . .
C115 C 0.2154(2) 0.70865(19) 0.11455(13) 0.0186(7) Uani 1 1 d . . . . .
C116 C 0.1475(2) 0.61917(18) 0.13963(13) 0.0188(7) Uani 1 1 d . . . . .
H116 H 0.1522 0.6342 0.1756 0.023 Uiso 1 1 calc R U . . .
C117 C 0.1643(3) 0.53889(19) 0.14302(15) 0.0250(8) Uani 1 1 d . . . . .
H11A H 0.1153 0.5309 0.1604 0.030 Uiso 1 1 calc R U . . .
H11B H 0.1692 0.5206 0.1076 0.030 Uiso 1 1 calc R U . . .
C118 C 0.2436(4) 0.4984(3) 0.1720(2) 0.0463(12) Uani 1 1 d . . . . .
H11C H 0.2930 0.5024 0.1532 0.070 Uiso 1 1 calc R U . . .
H11D H 0.2497 0.4479 0.1756 0.070 Uiso 1 1 calc R U . . .
H11E H 0.2404 0.5181 0.2065 0.070 Uiso 1 1 calc R U . . .
C119 C -0.0622(2) 0.68460(18) 0.06456(13) 0.0161(6) Uani 1 1 d . . . . .
C120 C 0.0134(2) 0.64043(17) 0.08692(13) 0.0160(6) Uani 1 1 d . . . . .
H120 H 0.0344 0.5910 0.0796 0.019 Uiso 1 1 calc R U . . .
C121 C 0.0600(2) 0.66596(18) 0.11988(13) 0.0165(6) Uani 1 1 d . . . . .
C122 C 0.0278(2) 0.73900(18) 0.13198(12) 0.0155(6) Uani 1 1 d . . . . .
C123 C -0.0505(2) 0.78291(18) 0.11109(13) 0.0154(6) Uani 1 1 d . . . . .
H123 H -0.0741 0.8314 0.1209 0.018 Uiso 1 1 calc R U . . .
C124 C -0.0952(2) 0.75782(17) 0.07631(12) 0.0140(6) Uani 1 1 d . . . . .
C125 C -0.1078(2) 0.65845(18) 0.02426(12) 0.0155(6) Uani 1 1 d . . . . .
H125 H -0.1705 0.6833 0.0299 0.019 Uiso 1 1 calc R U . . .
C126 C -0.0897(2) 0.57803(18) 0.02770(13) 0.0190(7) Uani 1 1 d . . . . .
H12A H -0.0293 0.5521 0.0183 0.023 Uiso 1 1 calc R U . . .
H12B H -0.0984 0.5640 0.0639 0.023 Uiso 1 1 calc R U . . .
C127 C -0.1466(3) 0.5556(2) -0.00767(15) 0.0253(8) Uani 1 1 d . . . . .
H12C H -0.2064 0.5785 0.0029 0.038 Uiso 1 1 calc R U . . .
H12D H -0.1307 0.5035 -0.0052 0.038 Uiso 1 1 calc R U . . .
H12E H -0.1393 0.5703 -0.0435 0.038 Uiso 1 1 calc R U . . .
C128 C 0.0088(2) 0.67547(18) -0.10229(13) 0.0161(6) Uani 1 1 d . . . . .
C129 C -0.0199(2) 0.64585(18) -0.05940(13) 0.0163(6) Uani 1 1 d . . . . .
H129 H 0.0053 0.5959 -0.0522 0.020 Uiso 1 1 calc R U . . .
C130 C -0.0846(2) 0.68749(18) -0.02672(12) 0.0149(6) Uani 1 1 d . . . . .
C131 C -0.1236(2) 0.76091(18) -0.03816(12) 0.0146(6) Uani 1 1 d . . . . .
C132 C -0.0964(2) 0.79034(18) -0.08199(13) 0.0158(6) Uani 1 1 d . . . . .
H132 H -0.1246 0.8396 -0.0906 0.019 Uiso 1 1 calc R U . . .
C133 C -0.0292(2) 0.74948(18) -0.11346(12) 0.0154(6) Uani 1 1 d . . . . .
C134 C 0.0852(2) 0.63146(18) -0.13444(13) 0.0172(7) Uani 1 1 d . . . . .
H134 H 0.0735 0.6490 -0.1712 0.021 Uiso 1 1 calc R U . . .
C135 C 0.1042(3) 0.55115(19) -0.13322(14) 0.0221(7) Uani 1 1 d . . . . .
H13A H 0.1133 0.5328 -0.0969 0.027 Uiso 1 1 calc R U . . .
H13B H 0.1579 0.5275 -0.1526 0.027 Uiso 1 1 calc R U . . .
C136 C 0.0331(3) 0.5309(2) -0.15645(16) 0.0298(9) Uani 1 1 d . . . . .
H13C H -0.0204 0.5544 -0.1376 0.045 Uiso 1 1 calc R U . . .
H13D H 0.0482 0.4789 -0.1535 0.045 Uiso 1 1 calc R U . . .
H13E H 0.0259 0.5464 -0.1930 0.045 Uiso 1 1 calc R U . . .
C137 C 0.3399(2) 0.7316(2) -0.05161(15) 0.0223(7) Uani 1 1 d . . . . .
C138 C 0.3784(3) 0.7701(2) -0.08401(15) 0.0268(8) Uani 1 1 d . . . . .
H138 H 0.3693 0.7723 -0.1203 0.032 Uiso 1 1 calc R U . . .
C139 C 0.4284(3) 0.8045(3) -0.06474(17) 0.0330(9) Uani 1 1 d . . . . .
C140 C 0.4418(3) 0.8021(3) -0.01072(18) 0.0387(11) Uani 1 1 d . . . . .
C141 C 0.4050(3) 0.7644(2) 0.02113(17) 0.0312(9) Uani 1 1 d . . . . .
H141 H 0.4144 0.7624 0.0574 0.037 Uiso 1 1 calc R U . . .
C142 C 0.3537(2) 0.7285(2) 0.00177(15) 0.0234(7) Uani 1 1 d . . . . .
C143 C 0.4578(4) 0.8451(3) -0.1478(2) 0.0491(14) Uani 1 1 d . . . . .
H14A H 0.4822 0.7968 -0.1612 0.074 Uiso 1 1 calc R U . . .
H14B H 0.4871 0.8751 -0.1638 0.074 Uiso 1 1 calc R U . . .
H14C H 0.3969 0.8657 -0.1560 0.074 Uiso 1 1 calc R U . . .
C144 C 0.5084(4) 0.8380(4) 0.0575(2) 0.0600(16) Uani 1 1 d . . . . .
H14D H 0.4546 0.8566 0.0770 0.090 Uiso 1 1 calc R U . . .
H14E H 0.5427 0.8675 0.0633 0.090 Uiso 1 1 calc R U . . .
H14F H 0.5400 0.7886 0.0692 0.090 Uiso 1 1 calc R U . . .
C145 C 0.1657(2) 0.75450(18) 0.15632(13) 0.0180(7) Uani 1 1 d . . . . .
C146 C 0.2084(2) 0.7867(2) 0.18747(14) 0.0208(7) Uani 1 1 d . . . . .
H146 H 0.2676 0.7766 0.1819 0.025 Uiso 1 1 calc R U . . .
C147 C 0.1666(2) 0.8323(2) 0.22582(14) 0.0229(7) Uani 1 1 d . . . . .
C148 C 0.0776(2) 0.8498(2) 0.23270(14) 0.0230(7) Uani 1 1 d . . . . .
C149 C 0.0352(2) 0.81863(19) 0.20216(14) 0.0195(7) Uani 1 1 d . . . . .
H149 H -0.0245 0.8304 0.2069 0.023 Uiso 1 1 calc R U . . .
C150 C 0.0779(2) 0.76976(18) 0.16412(13) 0.0165(6) Uani 1 1 d . . . . .
C151 C 0.2941(3) 0.8462(3) 0.25318(17) 0.0324(9) Uani 1 1 d . . . . .
H15D H 0.3226 0.7942 0.2567 0.049 Uiso 1 1 calc R U . . .
H15E H 0.3141 0.8692 0.2803 0.049 Uiso 1 1 calc R U . . .
H15F H 0.3073 0.8629 0.2191 0.049 Uiso 1 1 calc R U . . .
C152 C -0.0450(3) 0.9114(3) 0.28326(19) 0.0404(12) Uani 1 1 d . . . . .
H15G H -0.0802 0.9342 0.2532 0.061 Uiso 1 1 calc R U . . .
H15H H -0.0616 0.9435 0.3124 0.061 Uiso 1 1 calc R U . . .
H15I H -0.0535 0.8666 0.2927 0.061 Uiso 1 1 calc R U . . .
C153 C -0.1741(2) 0.80732(17) 0.05115(13) 0.0145(6) Uani 1 1 d . . . . .
C154 C -0.2352(2) 0.85727(18) 0.08180(13) 0.0158(6) Uani 1 1 d . . . . .
H154 H -0.2255 0.8575 0.1179 0.019 Uiso 1 1 calc R U . . .
C155 C -0.3089(2) 0.90598(18) 0.06080(13) 0.0163(6) Uani 1 1 d . . . . .
C156 C -0.3239(2) 0.90606(18) 0.00724(13) 0.0172(7) Uani 1 1 d . . . . .
C157 C -0.2631(2) 0.85860(18) -0.02360(13) 0.0163(6) Uani 1 1 d . . . . .
H157 H -0.2721 0.8599 -0.0598 0.020 Uiso 1 1 calc R U . . .
C158 C -0.1878(2) 0.80823(18) -0.00234(13) 0.0151(6) Uani 1 1 d . . . . .
C159 C -0.3671(2) 0.9490(2) 0.14293(14) 0.0233(7) Uani 1 1 d . . . . .
H15A H -0.3646 0.9012 0.1545 0.035 Uiso 1 1 calc R U . . .
H15B H -0.4177 0.9850 0.1579 0.035 Uiso 1 1 calc R U . . .
H15C H -0.3157 0.9566 0.1542 0.035 Uiso 1 1 calc R U . . .
C160 C -0.4237(2) 0.9488(2) -0.06166(14) 0.0236(7) Uani 1 1 d . . . . .
H16D H -0.3860 0.9622 -0.0860 0.035 Uiso 1 1 calc R U . . .
H16E H -0.4828 0.9810 -0.0672 0.035 Uiso 1 1 calc R U . . .
H16F H -0.4190 0.8995 -0.0673 0.035 Uiso 1 1 calc R U . . .
C161 C 0.0034(2) 0.78532(18) -0.15587(13) 0.0169(7) Uani 1 1 d . . . . .
C162 C -0.0561(2) 0.83941(19) -0.18595(13) 0.0190(7) Uani 1 1 d . . . . .
H162 H -0.1153 0.8502 -0.1798 0.023 Uiso 1 1 calc R U . . .
C163 C -0.0302(3) 0.8776(2) -0.22458(14) 0.0216(7) Uani 1 1 d . . . . .
C164 C 0.0569(3) 0.8603(2) -0.23474(14) 0.0251(8) Uani 1 1 d . . . . .
C165 C 0.1162(2) 0.8082(2) -0.20493(14) 0.0230(8) Uani 1 1 d . . . . .
H165 H 0.1752 0.7975 -0.2116 0.028 Uiso 1 1 calc R U . . .
C166 C 0.0909(2) 0.77045(19) -0.16462(13) 0.0189(7) Uani 1 1 d . . . . .
C167 C -0.1741(3) 0.9446(2) -0.24830(16) 0.0280(8) Uani 1 1 d . . . . .
H16A H -0.1848 0.9014 -0.2570 0.042 Uiso 1 1 calc R U . . .
H16B H -0.2067 0.9843 -0.2715 0.042 Uiso 1 1 calc R U . . .
H16C H -0.1917 0.9565 -0.2124 0.042 Uiso 1 1 calc R U . . .
C201 C 0.7113(2) 0.63281(17) 0.41639(12) 0.0137(6) Uani 1 1 d . . . . .
C202 C 0.7209(2) 0.69797(18) 0.40115(13) 0.0151(6) Uani 1 1 d . . . . .
C203 C 0.7732(2) 0.72234(18) 0.43059(13) 0.0159(6) Uani 1 1 d . . . . .
H203 H 0.7832 0.7643 0.4192 0.019 Uiso 1 1 calc R U . . .
C204 C 0.8114(2) 0.68683(18) 0.47650(13) 0.0165(6) Uani 1 1 d . . . . .
C205 C 0.8005(2) 0.62252(17) 0.49182(13) 0.0149(6) Uani 1 1 d . . . . .
C206 C 0.7517(2) 0.59645(17) 0.46094(13) 0.0154(6) Uani 1 1 d . . . . .
H206 H 0.7458 0.5523 0.4707 0.018 Uiso 1 1 calc R U . . .
C207 C 0.8335(2) 0.58868(18) 0.54456(13) 0.0172(7) Uani 1 1 d . . . . .
H207 H 0.8903 0.5931 0.5496 0.021 Uiso 1 1 calc R U . . .
C208 C 0.8453(2) 0.50954(18) 0.55223(14) 0.0199(7) Uani 1 1 d . . . . .
H20A H 0.8580 0.4953 0.5891 0.024 Uiso 1 1 calc R U . . .
H20B H 0.7909 0.5035 0.5441 0.024 Uiso 1 1 calc R U . . .
C209 C 0.9160(3) 0.4598(2) 0.51907(17) 0.0294(8) Uani 1 1 d . . . . .
H20C H 0.9036 0.4729 0.4824 0.044 Uiso 1 1 calc R U . . .
H20D H 0.9195 0.4103 0.5257 0.044 Uiso 1 1 calc R U . . .
H20E H 0.9705 0.4640 0.5278 0.044 Uiso 1 1 calc R U . . .
C210 C 0.6441(2) 0.66508(18) 0.63759(13) 0.0152(6) Uani 1 1 d . . . . .
C211 C 0.7071(2) 0.61832(17) 0.60714(13) 0.0150(6) Uani 1 1 d . . . . .
H211 H 0.7069 0.5715 0.6029 0.018 Uiso 1 1 calc R U . . .
C212 C 0.7707(2) 0.63771(18) 0.58258(13) 0.0155(6) Uani 1 1 d . . . . .
C213 C 0.7725(2) 0.70661(19) 0.58971(13) 0.0163(6) Uani 1 1 d . . . . .
C214 C 0.7108(2) 0.75255(18) 0.62182(13) 0.0159(6) Uani 1 1 d . . . . .
H214 H 0.7131 0.7982 0.6281 0.019 Uiso 1 1 calc R U . . .
C215 C 0.6458(2) 0.73370(18) 0.64500(13) 0.0161(6) Uani 1 1 d . . . . .
C216 C 0.5687(2) 0.64756(17) 0.65936(13) 0.0155(6) Uani 1 1 d . . . . .
H216 H 0.5547 0.6696 0.6940 0.019 Uiso 1 1 calc R U . . .
C217 C 0.5844(2) 0.56779(18) 0.66748(14) 0.0189(7) Uani 1 1 d . . . . .
H21A H 0.5300 0.5616 0.6770 0.023 Uiso 1 1 calc R U . . .
H21B H 0.6053 0.5430 0.6347 0.023 Uiso 1 1 calc R U . . .
C218 C 0.6498(3) 0.5343(2) 0.71009(16) 0.0273(8) Uani 1 1 d . . . . .
H21C H 0.7051 0.5365 0.6993 0.041 Uiso 1 1 calc R U . . .
H21D H 0.6556 0.4842 0.7163 0.041 Uiso 1 1 calc R U . . .
H21E H 0.6307 0.5606 0.7420 0.041 Uiso 1 1 calc R U . . .
C219 C 0.4080(2) 0.69476(17) 0.54810(12) 0.0124(6) Uani 1 1 d . . . . .
C220 C 0.4689(2) 0.65565(17) 0.58431(13) 0.0143(6) Uani 1 1 d . . . . .
H220 H 0.4928 0.6051 0.5822 0.017 Uiso 1 1 calc R U . . .
C221 C 0.4958(2) 0.68851(17) 0.62365(13) 0.0141(6) Uani 1 1 d . . . . .
C222 C 0.4588(2) 0.76332(17) 0.62775(12) 0.0135(6) Uani 1 1 d . . . . .
C223 C 0.3939(2) 0.80179(17) 0.59319(12) 0.0139(6) Uani 1 1 d . . . . .
H223 H 0.3652 0.8516 0.5976 0.017 Uiso 1 1 calc R U . . .
C224 C 0.3702(2) 0.76921(17) 0.55259(12) 0.0126(6) Uani 1 1 d . . . . .
C225 C 0.3864(2) 0.66185(17) 0.50090(12) 0.0129(6) Uani 1 1 d . . . . .
H225 H 0.3242 0.6873 0.4940 0.015 Uiso 1 1 calc R U . . .
C226 C 0.4013(2) 0.58235(18) 0.50758(13) 0.0165(6) Uani 1 1 d . . . . .
H22A H 0.3737 0.5741 0.5401 0.020 Uiso 1 1 calc R U . . .
H22B H 0.4633 0.5552 0.5105 0.020 Uiso 1 1 calc R U . . .
C227 C 0.3661(2) 0.55442(19) 0.46251(15) 0.0224(7) Uani 1 1 d . . . . .
H22C H 0.3054 0.5829 0.4582 0.034 Uiso 1 1 calc R U . . .
H22D H 0.3732 0.5043 0.4697 0.034 Uiso 1 1 calc R U . . .
H22E H 0.3972 0.5582 0.4307 0.034 Uiso 1 1 calc R U . . .
C228 C 0.5623(2) 0.65803(17) 0.40231(12) 0.0139(6) Uani 1 1 d . . . . .
C229 C 0.5125(2) 0.63614(17) 0.43815(12) 0.0134(6) Uani 1 1 d . . . . .
H229 H 0.5320 0.5876 0.4500 0.016 Uiso 1 1 calc R U . . .
C230 C 0.4353(2) 0.68292(17) 0.45706(12) 0.0137(6) Uani 1 1 d . . . . .
C231 C 0.4048(2) 0.75489(17) 0.43856(12) 0.0124(6) Uani 1 1 d . . . . .
C232 C 0.4535(2) 0.77638(17) 0.40156(12) 0.0141(6) Uani 1 1 d . . . . .
H232 H 0.4318 0.8240 0.3877 0.017 Uiso 1 1 calc R U . . .
C233 C 0.5330(2) 0.73003(18) 0.38414(12) 0.0146(6) Uani 1 1 d . . . . .
C234 C 0.6504(2) 0.60873(18) 0.38583(13) 0.0151(6) Uani 1 1 d . . . . .
H234 H 0.6579 0.6200 0.3484 0.018 Uiso 1 1 calc R U . . .
C235 C 0.6671(2) 0.52862(18) 0.39112(14) 0.0180(7) Uani 1 1 d . . . . .
H23A H 0.7281 0.5018 0.3837 0.022 Uiso 1 1 calc R U . . .
H23B H 0.6554 0.5168 0.4273 0.022 Uiso 1 1 calc R U . . .
C236 C 0.6127(2) 0.5041(2) 0.35497(15) 0.0243(8) Uani 1 1 d . . . . .
H23C H 0.5522 0.5288 0.3631 0.036 Uiso 1 1 calc R U . . .
H23D H 0.6272 0.4524 0.3596 0.036 Uiso 1 1 calc R U . . .
H23E H 0.6239 0.5155 0.3190 0.036 Uiso 1 1 calc R U . . .
C237 C 0.8561(2) 0.72138(18) 0.50975(14) 0.0173(7) Uani 1 1 d . . . . .
C238 C 0.9140(2) 0.7497(2) 0.48676(14) 0.0203(7) Uani 1 1 d . . . . .
H238 H 0.9283 0.7419 0.4512 0.024 Uiso 1 1 calc R U . . .
C239 C 0.9508(2) 0.7886(2) 0.51449(15) 0.0230(7) Uani 1 1 d . . . . .
C240 C 0.9295(2) 0.8004(2) 0.56732(15) 0.0213(7) Uani 1 1 d . . . . .
C241 C 0.8730(2) 0.77263(19) 0.59051(14) 0.0192(7) Uani 1 1 d . . . . .
H241 H 0.8588 0.7808 0.6261 0.023 Uiso 1 1 calc R U . . .
C242 C 0.8359(2) 0.73216(18) 0.56232(13) 0.0167(6) Uani 1 1 d . . . . .
C243 C 1.0315(3) 0.8090(3) 0.44281(19) 0.0426(12) Uani 1 1 d . . . . .
H24D H 1.0555 0.7578 0.4360 0.064 Uiso 1 1 calc R U . . .
H24E H 1.0744 0.8306 0.4348 0.064 Uiso 1 1 calc R U . . .
H24F H 0.9812 0.8320 0.4211 0.064 Uiso 1 1 calc R U . . .
C244 C 0.9449(3) 0.8579(2) 0.64338(16) 0.0287(8) Uani 1 1 d . . . . .
H24A H 0.8833 0.8846 0.6450 0.043 Uiso 1 1 calc R U . . .
H24B H 0.9755 0.8877 0.6556 0.043 Uiso 1 1 calc R U . . .
H24C H 0.9589 0.8144 0.6654 0.043 Uiso 1 1 calc R U . . .
C245 C 0.5768(2) 0.78784(18) 0.67444(13) 0.0157(6) Uani 1 1 d . . . . .
C246 C 0.6004(2) 0.82985(19) 0.70944(13) 0.0177(7) Uani 1 1 d . . . . .
H246 H 0.6591 0.8201 0.7157 0.021 Uiso 1 1 calc R U . . .
C247 C 0.5398(2) 0.8847(2) 0.73471(13) 0.0198(7) Uani 1 1 d . . . . .
C248 C 0.4526(2) 0.90042(19) 0.72525(13) 0.0201(7) Uani 1 1 d . . . . .
C249 C 0.4287(2) 0.85871(19) 0.69157(13) 0.0178(7) Uani 1 1 d . . . . .
H249 H 0.3698 0.8686 0.6858 0.021 Uiso 1 1 calc R U . . .
C250 C 0.4898(2) 0.80201(18) 0.66583(12) 0.0156(6) Uani 1 1 d . . . . .
C251 C 0.6437(3) 0.9102(3) 0.78333(19) 0.0370(10) Uani 1 1 d . . . . .
H25G H 0.6660 0.8612 0.7980 0.056 Uiso 1 1 calc R U . . .
H25H H 0.6480 0.9434 0.8091 0.056 Uiso 1 1 calc R U . . .
H25I H 0.6770 0.9137 0.7525 0.056 Uiso 1 1 calc R U . . .
C252 C 0.3094(3) 0.9657(3) 0.74840(17) 0.0356(10) Uani 1 1 d . . . . .
H25D H 0.2910 0.9713 0.7122 0.053 Uiso 1 1 calc R U . . .
H25E H 0.2754 1.0083 0.7672 0.053 Uiso 1 1 calc R U . . .
H25F H 0.3013 0.9235 0.7644 0.053 Uiso 1 1 calc R U . . .
C253 C 0.3084(2) 0.81395(17) 0.51338(12) 0.0128(6) Uani 1 1 d . . . . .
C254 C 0.2333(2) 0.86662(17) 0.53071(13) 0.0146(6) Uani 1 1 d . . . . .
H254 H 0.2223 0.8712 0.5669 0.017 Uiso 1 1 calc R U . . .
C255 C 0.1751(2) 0.91191(17) 0.49654(13) 0.0143(6) Uani 1 1 d . . . . .
C256 C 0.1927(2) 0.90696(17) 0.44276(13) 0.0143(6) Uani 1 1 d . . . . .
C257 C 0.2668(2) 0.85530(17) 0.42526(12) 0.0131(6) Uani 1 1 d . . . . .
H257 H 0.2784 0.8521 0.3891 0.016 Uiso 1 1 calc R U . . .
C258 C 0.3253(2) 0.80750(17) 0.45977(12) 0.0125(6) Uani 1 1 d . . . . .
C259 C 0.0699(2) 0.9587(2) 0.56196(13) 0.0218(7) Uani 1 1 d . . . . .
H25A H 0.0702 0.9104 0.5697 0.033 Uiso 1 1 calc R U . . .
H25B H 0.0117 0.9934 0.5656 0.033 Uiso 1 1 calc R U . . .
H25C H 0.1076 0.9696 0.5861 0.033 Uiso 1 1 calc R U . . .
C260 C 0.1388(2) 0.94149(19) 0.35781(13) 0.0193(7) Uani 1 1 d . . . . .
H26A H 0.1926 0.9441 0.3442 0.029 Uiso 1 1 calc R U . . .
H26B H 0.0908 0.9775 0.3397 0.029 Uiso 1 1 calc R U . . .
H26C H 0.1375 0.8938 0.3524 0.029 Uiso 1 1 calc R U . . .
C261 C 0.6740(2) 0.74107(18) 0.35580(13) 0.0152(6) Uani 1 1 d . . . . .
C262 C 0.7191(2) 0.76975(19) 0.32044(13) 0.0183(7) Uani 1 1 d . . . . .
H262 H 0.7784 0.7592 0.3254 0.022 Uiso 1 1 calc R U . . .
C263 C 0.6794(2) 0.8126(2) 0.27902(14) 0.0197(7) Uani 1 1 d . . . . .
C264 C 0.5909(2) 0.8301(2) 0.27176(14) 0.0197(7) Uani 1 1 d . . . . .
C265 C 0.5459(2) 0.80287(19) 0.30656(13) 0.0179(7) Uani 1 1 d . . . . .
H265 H 0.4862 0.8153 0.3020 0.021 Uiso 1 1 calc R U . . .
C266 C 0.5862(2) 0.75723(17) 0.34852(13) 0.0149(6) Uani 1 1 d . . . . .
C267 C 0.8070(3) 0.8284(3) 0.24899(17) 0.0321(9) Uani 1 1 d . . . . .
H26G H 0.8146 0.8457 0.2828 0.048 Uiso 1 1 calc R U . . .
H26H H 0.8267 0.8542 0.2217 0.048 Uiso 1 1 calc R U . . .
H26I H 0.8402 0.7771 0.2475 0.048 Uiso 1 1 calc R U . . .
C268 C 0.4693(2) 0.8902(2) 0.21936(16) 0.0275(8) Uani 1 1 d . . . . .
H26D H 0.4580 0.8463 0.2138 0.041 Uiso 1 1 calc R U . . .
H26E H 0.4534 0.9216 0.1884 0.041 Uiso 1 1 calc R U . . .
H26F H 0.4357 0.9147 0.2490 0.041 Uiso 1 1 calc R U . . .
C301 C 0.4512(10) 0.6334(8) -0.1894(5) 0.166(6) Uani 1 1 d . U . . .
H10 H 0.4851 0.5858 -0.2016 0.249 Uiso 1 1 calc R U . . .
H11 H 0.4895 0.6568 -0.1777 0.249 Uiso 1 1 calc R U . . .
H12 H 0.4145 0.6289 -0.1606 0.249 Uiso 1 1 calc R U . . .
C302 C 0.3172(8) 0.6462(9) -0.2416(6) 0.168(5) Uani 1 1 d . U . . .
H30D H 0.3435 0.5981 -0.2553 0.252 Uiso 1 1 calc R U . . .
H30E H 0.2949 0.6427 -0.2067 0.252 Uiso 1 1 calc R U . . .
H30F H 0.2704 0.6750 -0.2643 0.252 Uiso 1 1 calc R U . . .
O102 O 0.3640(7) 0.3113(6) 0.1725(3) 0.101(4) Uani 0.5 1 d D U P A 1
C304 C 0.2990(10) 0.2640(6) 0.0950(4) 0.092(3) Uani 0.5 1 d D U P A 1
H30J H 0.2634 0.2803 0.0641 0.138 Uiso 0.5 1 calc R U P A 1
H30K H 0.3557 0.2312 0.0850 0.138 Uiso 0.5 1 calc R U P A 1
H30L H 0.2726 0.2392 0.1193 0.138 Uiso 0.5 1 calc R U P A 1
C305 C -0.0404(3) 0.9092(2) -0.00528(18) 0.0314(9) Uani 0.7 1 d . . P B 1
H30M H -0.0830 0.8916 0.0104 0.047 Uiso 0.7 1 calc R U P B 1
H30N H -0.0583 0.9609 -0.0007 0.047 Uiso 0.7 1 calc R U P B 1
H30O H -0.0351 0.8995 -0.0423 0.047 Uiso 0.7 1 calc R U P B 1
C306 C 0.0827(2) 0.7784(2) -0.00051(15) 0.0232(7) Uani 0.7 1 d . . P B 1
H30P H 0.0448 0.7561 0.0157 0.035 Uiso 0.7 1 calc R U P B 1
H30Q H 0.0740 0.7828 -0.0380 0.035 Uiso 0.7 1 calc R U P B 1
H30R H 0.1422 0.7487 0.0069 0.035 Uiso 0.7 1 calc R U P B 1
C307 C 0.2643(3) 0.9554(3) 0.04337(17) 0.0377(10) Uani 1 1 d . . . . .
H30S H 0.2424 0.9248 0.0237 0.056 Uiso 1 1 calc R U . . .
H30T H 0.2264 1.0054 0.0388 0.056 Uiso 1 1 calc R U . . .
H30U H 0.3217 0.9500 0.0308 0.056 Uiso 1 1 calc R U . . .
C308 C 0.1565(3) 0.9599(3) 0.1224(2) 0.0400(10) Uani 1 1 d . . . . .
H30V H 0.1318 0.9301 0.1041 0.060 Uiso 1 1 calc R U . . .
H30W H 0.1459 0.9566 0.1597 0.060 Uiso 1 1 calc R U . . .
H30$ H 0.1303 1.0098 0.1101 0.060 Uiso 1 1 calc R U . . .
C309 C -0.0677(3) 1.0285(3) 0.1310(2) 0.0644(17) Uani 0.5 1 d D U P C 1
H1 H -0.0529 1.0502 0.0994 0.097 Uiso 0.5 1 calc R U P C 1
H30X H -0.0953 1.0659 0.1558 0.097 Uiso 0.5 1 calc R U P C 1
H2 H -0.0158 0.9938 0.1464 0.097 Uiso 0.5 1 calc R U P C 1
C310 C -0.2265(3) 1.0549(3) 0.0923(2) 0.071(2) Uani 0.5 1 d D U P C 1
H31A H -0.2107 1.0753 0.0604 0.107 Uiso 0.5 1 calc R U P C 1
H31B H -0.2723 1.0371 0.0849 0.107 Uiso 0.5 1 calc R U P C 1
H31C H -0.2464 1.0919 0.1182 0.107 Uiso 0.5 1 calc R U P C 1
C311 C -0.2094(6) 0.6810(5) 0.1679(3) 0.084(2) Uani 1 1 d . . . . .
H31D H -0.2121 0.7298 0.1735 0.126 Uiso 1 1 calc R U . . .
H31E H -0.2220 0.6600 0.2005 0.126 Uiso 1 1 calc R U . . .
H31F H -0.1521 0.6521 0.1558 0.126 Uiso 1 1 calc R U . . .
C312 C -0.3733(7) 0.7204(5) 0.1631(4) 0.102(3) Uani 1 1 d . . . . .
H31G H -0.3832 0.7712 0.1673 0.153 Uiso 1 1 calc R U . . .
H31H H -0.4241 0.7155 0.1482 0.153 Uiso 1 1 calc R U . . .
H31I H -0.3617 0.6953 0.1970 0.153 Uiso 1 1 calc R U . . .
C313 C 0.4499(4) 0.6088(5) 0.1729(2) 0.106(4) Uani 0.9 1 d . . P D 1
H31J H 0.5083 0.5821 0.1613 0.158 Uiso 0.9 1 calc R U P D 1
H31K H 0.4105 0.5895 0.1571 0.158 Uiso 0.9 1 calc R U P D 1
H31L H 0.4344 0.6594 0.1624 0.158 Uiso 0.9 1 calc R U P D 1
C314 C 0.5048(3) 0.6519(4) 0.2586(2) 0.0630(16) Uani 0.9 1 d . . P D 1
H31M H 0.5648 0.6260 0.2498 0.094 Uiso 0.9 1 calc R U P D 1
H31N H 0.4842 0.6977 0.2392 0.094 Uiso 0.9 1 calc R U P D 1
H31O H 0.4995 0.6604 0.2958 0.094 Uiso 0.9 1 calc R U P D 1
C315 C 0.2930(4) 1.0348(4) 0.4124(3) 0.0630(18) Uani 0.7 1 d . . P E 1
H31P H 0.2907 1.0809 0.4251 0.094 Uiso 0.7 1 calc R U P E 1
H31Q H 0.2350 1.0343 0.4103 0.094 Uiso 0.7 1 calc R U P E 1
H31R H 0.3267 0.9962 0.4362 0.094 Uiso 0.7 1 calc R U P E 1
C316 C 0.4480(3) 1.0066(3) 0.3696(2) 0.0469(13) Uani 0.7 1 d . . P E 1
H31S H 0.4520 1.0509 0.3820 0.070 Uiso 0.7 1 calc R U P E 1
H31T H 0.4655 0.9695 0.3972 0.070 Uiso 0.7 1 calc R U P E 1
H31U H 0.4855 0.9909 0.3394 0.070 Uiso 0.7 1 calc R U P E 1
C317 C 0.5384(3) 1.0910(2) 0.4914(2) 0.0348(10) Uani 0.8 1 d . . P F 1
H31V H 0.5812 1.1079 0.5056 0.052 Uiso 0.8 1 calc R U P F 1
H31W H 0.5546 1.0395 0.4990 0.052 Uiso 0.8 1 calc R U P F 1
H31$ H 0.5351 1.0999 0.4539 0.052 Uiso 0.8 1 calc R U P F 1
C318 C 0.4186(2) 1.2233(2) 0.48885(14) 0.0217(7) Uani 0.8 1 d . . P F 1
H3 H 0.4570 1.2449 0.5031 0.033 Uiso 0.8 1 calc R U P F 1
H31Y H 0.4287 1.2180 0.4515 0.033 Uiso 0.8 1 calc R U P F 1
H4 H 0.3592 1.2542 0.4952 0.033 Uiso 0.8 1 calc R U P F 1
C319 C 0.2229(5) 1.0572(4) 0.53960(17) 0.037(2) Uani 0.7 1 d D U P G 1
H5 H 0.2622 1.0100 0.5298 0.056 Uiso 0.7 1 calc R U P G 1
H6 H 0.1653 1.0642 0.5276 0.056 Uiso 0.7 1 calc R U P G 1
H7 H 0.2417 1.0942 0.5236 0.056 Uiso 0.7 1 calc R U P G 1
C320 C 0.3285(3) 1.0551(5) 0.6174(4) 0.049(3) Uani 0.7 1 d D U P G 1
H32A H 0.3666 1.0076 0.6072 0.073 Uiso 0.7 1 calc R U P G 1
H32B H 0.3410 1.0918 0.5962 0.073 Uiso 0.7 1 calc R U P G 1
H32C H 0.3372 1.0613 0.6540 0.073 Uiso 0.7 1 calc R U P G 1
C321 C 0.9718(2) 0.6815(3) 0.7278(2) 0.0565(14) Uani 1 1 d D . . . .
H32G H 0.9670 0.6844 0.6900 0.085 Uiso 1 1 calc R U . . .
H32H H 1.0050 0.6323 0.7390 0.085 Uiso 1 1 calc R U . . .
H32I H 1.0005 0.7134 0.7387 0.085 Uiso 1 1 calc R U . . .
C322 C 0.8354(4) 0.6407(2) 0.7293(2) 0.0638(18) Uani 1 1 d D . . . .
H32D H 0.7760 0.6490 0.7391 0.096 Uiso 1 1 calc R U . . .
H32E H 0.8721 0.5935 0.7426 0.096 Uiso 1 1 calc R U . . .
H32F H 0.8404 0.6428 0.6915 0.096 Uiso 1 1 calc R U . . .
C323 C 1.0859(6) 0.6280(5) 0.5996(4) 0.0580(5) Uani 0.5 1 d D U P H 1
H32J H 1.0376 0.6565 0.5779 0.087 Uiso 0.5 1 calc R U P H 1
H32K H 1.1303 0.5951 0.5780 0.087 Uiso 0.5 1 calc R U P H 1
H32L H 1.0665 0.6007 0.6259 0.087 Uiso 0.5 1 calc R U P H 1
C324 C 1.1712(7) 0.7157(5) 0.5744(3) 0.0580(5) Uani 0.5 1 d D U P H 1
H32M H 1.1244 0.7462 0.5524 0.087 Uiso 0.5 1 calc R U P H 1
H32N H 1.2060 0.7430 0.5847 0.087 Uiso 0.5 1 calc R U P H 1
H32O H 1.2066 0.6742 0.5551 0.087 Uiso 0.5 1 calc R U P H 1
C325 C 1.2214(5) 0.7158(4) 0.3527(3) 0.0647(17) Uani 1 1 d . . . . .
H32P H 1.2742 0.7079 0.3328 0.097 Uiso 1 1 calc R U . . .
H32Q H 1.1756 0.7574 0.3380 0.097 Uiso 1 1 calc R U . . .
H32R H 1.2305 0.7244 0.3888 0.097 Uiso 1 1 calc R U . . .
C326 C 1.1633(4) 0.6490(3) 0.2839(2) 0.0483(12) Uani 1 1 d . . . . .
H32S H 1.2129 0.6466 0.2623 0.072 Uiso 1 1 calc R U . . .
H32T H 1.1175 0.6953 0.2778 0.072 Uiso 1 1 calc R U . . .
H32U H 1.1435 0.6105 0.2749 0.072 Uiso 1 1 calc R U . . .
C327 C 0.9394(4) 0.5747(4) 0.36923(15) 0.080(2) Uani 0.5 1 d D . P I 1
H32V H 0.9591 0.6108 0.3833 0.120 Uiso 0.5 1 calc R U P I 1
H32W H 0.8785 0.5965 0.3612 0.120 Uiso 0.5 1 calc R U P I 1
H32$ H 0.9484 0.5354 0.3948 0.120 Uiso 0.5 1 calc R U P I 1
C328 C 0.9605(6) 0.6199(3) 0.2720(2) 0.139(5) Uani 0.5 1 d D . P I 1
H8 H 0.9801 0.6563 0.2856 0.208 Uiso 0.5 1 calc R U P I 1
H32Y H 0.9833 0.6084 0.2369 0.208 Uiso 0.5 1 calc R U P I 1
H9 H 0.8980 0.6382 0.2710 0.208 Uiso 0.5 1 calc R U P I 1
C403 C 0.2649(9) 0.2954(8) 0.1196(5) 0.092(3) Uani 0.5 1 d D U P J 2
H40G H 0.2166 0.3040 0.0963 0.138 Uiso 0.5 1 calc R U P J 2
H40H H 0.2990 0.2442 0.1214 0.138 Uiso 0.5 1 calc R U P J 2
H40I H 0.2435 0.3116 0.1543 0.138 Uiso 0.5 1 calc R U P J 2
C404 C 0.3660(9) 0.2959(8) 0.0381(4) 0.101(5) Uani 0.5 1 d D U P J 2
H40J H 0.3179 0.3053 0.0146 0.152 Uiso 0.5 1 calc R U P J 2
H40K H 0.4097 0.3113 0.0212 0.152 Uiso 0.5 1 calc R U P J 2
H40L H 0.3905 0.2446 0.0469 0.152 Uiso 0.5 1 calc R U P J 2
C405 C -0.0404(3) 0.9092(2) -0.00528(18) 0.0314(9) Uani 0.3 1 d . . P K 2
H40M H -0.0813 0.8905 -0.0198 0.047 Uiso 0.3 1 calc R U P K 2
H40N H -0.0417 0.9049 0.0326 0.047 Uiso 0.3 1 calc R U P K 2
H40O H -0.0556 0.9597 -0.0160 0.047 Uiso 0.3 1 calc R U P K 2
C406 C 0.0827(2) 0.7784(2) -0.00051(15) 0.0232(7) Uani 0.3 1 d . . P K 2
H40P H 0.0458 0.7558 -0.0153 0.035 Uiso 0.3 1 calc R U P K 2
H40Q H 0.1425 0.7499 -0.0080 0.035 Uiso 0.3 1 calc R U P K 2
H40R H 0.0738 0.7812 0.0370 0.035 Uiso 0.3 1 calc R U P K 2
C409 C -0.0677(3) 1.0285(3) 0.1310(2) 0.0644(17) Uani 0.5 1 d . . P L 2
H40S H -0.0722 1.0772 0.1205 0.097 Uiso 0.5 1 calc R U P L 2
H40T H -0.0291 1.0119 0.1606 0.097 Uiso 0.5 1 calc R U P L 2
H40U H -0.0453 0.9967 0.1021 0.097 Uiso 0.5 1 calc R U P L 2
C410 C -0.2265(3) 1.0549(3) 0.0923(2) 0.071(2) Uani 0.5 1 d . . P L 2
H41A H -0.2313 1.1039 0.0825 0.107 Uiso 0.5 1 calc R U P L 2
H41B H -0.1974 1.0229 0.0645 0.107 Uiso 0.5 1 calc R U P L 2
H41C H -0.2837 1.0532 0.0977 0.107 Uiso 0.5 1 calc R U P L 2
C413 C 0.4499(4) 0.6088(5) 0.1729(2) 0.106(4) Uani 0.1 1 d D . P M 2
H41D H 0.4874 0.6256 0.1507 0.158 Uiso 0.1 1 calc R U P M 2
H41E H 0.4826 0.5612 0.1876 0.158 Uiso 0.1 1 calc R U P M 2
H41F H 0.4027 0.6063 0.1523 0.158 Uiso 0.1 1 calc R U P M 2
C414 C 0.5048(3) 0.6519(4) 0.2586(2) 0.0630(16) Uani 0.1 1 d D . P M 2
H41G H 0.5444 0.6678 0.2377 0.094 Uiso 0.1 1 calc R U P M 2
H41H H 0.4911 0.6782 0.2908 0.094 Uiso 0.1 1 calc R U P M 2
H41I H 0.5314 0.6005 0.2669 0.094 Uiso 0.1 1 calc R U P M 2
C415 C 0.2930(4) 1.0348(4) 0.4124(3) 0.0630(18) Uani 0.3 1 d . . P N 2
H41J H 0.3142 1.0444 0.4453 0.094 Uiso 0.3 1 calc R U P N 2
H41K H 0.2766 1.0779 0.3898 0.094 Uiso 0.3 1 calc R U P N 2
H41L H 0.2432 1.0209 0.4189 0.094 Uiso 0.3 1 calc R U P N 2
C416 C 0.4480(3) 1.0066(3) 0.3696(2) 0.0469(13) Uani 0.3 1 d . . P N 2
H41M H 0.4667 1.0220 0.4012 0.070 Uiso 0.3 1 calc R U P N 2
H41N H 0.4963 0.9691 0.3539 0.070 Uiso 0.3 1 calc R U P N 2
H41O H 0.4263 1.0475 0.3451 0.070 Uiso 0.3 1 calc R U P N 2
C417 C 0.5384(3) 1.0910(2) 0.4914(2) 0.0348(10) Uani 0.2 1 d . . P O 2
H41P H 0.5823 1.1070 0.4757 0.052 Uiso 0.2 1 calc R U P O 2
H41Q H 0.5367 1.0973 0.5289 0.052 Uiso 0.2 1 calc R U P O 2
H41R H 0.5518 1.0403 0.4845 0.052 Uiso 0.2 1 calc R U P O 2
C418 C 0.4186(2) 1.2233(2) 0.48885(14) 0.0217(7) Uani 0.2 1 d . . P O 2
H41S H 0.4562 1.2458 0.4725 0.033 Uiso 0.2 1 calc R U P O 2
H41T H 0.3591 1.2521 0.4808 0.033 Uiso 0.2 1 calc R U P O 2
H41U H 0.4265 1.2202 0.5264 0.033 Uiso 0.2 1 calc R U P O 2
C419 C 0.2098(8) 1.0778(8) 0.5490(5) 0.038(5) Uani 0.3 1 d D U P P 2
H41V H 0.2413 1.0961 0.5233 0.058 Uiso 0.3 1 calc R U P P 2
H41W H 0.1733 1.0574 0.5312 0.058 Uiso 0.3 1 calc R U P P 2
H41$ H 0.1745 1.1170 0.5704 0.058 Uiso 0.3 1 calc R U P P 2
C420 C 0.3249(12) 1.0668(10) 0.6228(5) 0.057(8) Uani 0.3 1 d D U P P 2
H13 H 0.3592 1.0849 0.5989 0.086 Uiso 0.3 1 calc R U P P 2
H14 H 0.2775 1.1072 0.6365 0.086 Uiso 0.3 1 calc R U P P 2
H15 H 0.3607 1.0395 0.6514 0.086 Uiso 0.3 1 calc R U P P 2
C423 C 1.1667(8) 0.6798(5) 0.5619(3) 0.0580(5) Uani 0.5 1 d D U P Q 2
H42D H 1.1455 0.7276 0.5454 0.087 Uiso 0.5 1 calc R U P Q 2
H42E H 1.2291 0.6629 0.5640 0.087 Uiso 0.5 1 calc R U P Q 2
H42F H 1.1499 0.6469 0.5415 0.087 Uiso 0.5 1 calc R U P Q 2
C424 C 1.1723(7) 0.7371(4) 0.6536(4) 0.0580(5) Uani 0.5 1 d D U P Q 2
H42G H 1.1498 0.7854 0.6380 0.087 Uiso 0.5 1 calc R U P Q 2
H42H H 1.1609 0.7392 0.6910 0.087 Uiso 0.5 1 calc R U P Q 2
H42I H 1.2340 0.7164 0.6475 0.087 Uiso 0.5 1 calc R U P Q 2
S214 S 0.9212(4) 0.5619(2) 0.30291(16) 0.1247(16) Uani 0.6 1 d D U P R 2
C428 C 0.9605(6) 0.6199(3) 0.2720(2) 0.139(5) Uani 0.5 1 d D . P R 2
H42A H 0.9269 0.6688 0.2818 0.208 Uiso 0.5 1 calc R U P R 2
H42B H 1.0202 0.6083 0.2818 0.208 Uiso 0.5 1 calc R U P R 2
H42C H 0.9573 0.6160 0.2344 0.208 Uiso 0.5 1 calc R U P R 2
C427 C 0.9394(4) 0.5747(4) 0.36923(15) 0.080(2) Uani 0.5 1 d D . P R 2
H42J H 0.9094 0.6249 0.3775 0.120 Uiso 0.5 1 calc R U P R 2
H42K H 0.9181 0.5442 0.3917 0.120 Uiso 0.5 1 calc R U P R 2
H42L H 1.0008 0.5620 0.3748 0.120 Uiso 0.5 1 calc R U P R 2
O214 O 0.9668(6) 0.4862(3) 0.2912(3) 0.208(5) Uani 0.5 1 d D . P R 2
C168 C 0.1663(10) 0.8646(8) -0.2963(6) 0.044(3) Uani 0.5 1 d . . P S 1
H16G H 0.2076 0.8620 -0.2693 0.067 Uiso 0.5 1 calc R U P S 1
H16H H 0.1744 0.8935 -0.3259 0.067 Uiso 0.5 1 calc R U P S 1
H16I H 0.1749 0.8162 -0.3074 0.067 Uiso 0.5 1 calc R U P S 1
C468 C 0.1590(10) 0.8950(8) -0.2812(5) 0.044(3) Uani 0.5 1 d . . P S 2
H46A H 0.1796 0.9059 -0.2485 0.067 Uiso 0.5 1 calc R U P S 2
H46B H 0.1616 0.9298 -0.3082 0.067 Uiso 0.5 1 calc R U P S 2
H46C H 0.1950 0.8468 -0.2913 0.067 Uiso 0.5 1 calc R U P S 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S101 O101 1.583(8) . ?
S101 C302 1.637(13) . ?
S101 C301 1.731(13) . ?
S102 O102 1.514(3) . ?
S102 C304 1.772(3) . ?
S102 C303 1.784(3) . ?
S103 O103 1.515(3) . ?
S103 C305 1.770(5) . ?
S103 C306 1.792(4) . ?
S104 O104 1.487(3) . ?
S104 C308 1.783(5) . ?
S104 C307 1.787(5) . ?
S105 O105 1.504(3) . ?
S105 C310 1.735(4) . ?
S105 C309 1.765(3) . ?
S106 O106 1.431(7) . ?
S106 C311 1.753(9) . ?
S106 C312 1.775(8) . ?
S107 O107 1.512(4) . ?
S107 C314 1.761(5) . ?
S107 C313 1.807(6) . ?
S108 O108 1.509(3) . ?
S108 C315 1.726(7) . ?
S108 C316 1.795(5) . ?
S109 O109 1.512(3) . ?
S109 C317 1.755(5) . ?
S109 C318 1.803(4) . ?
S110 O110 1.476(4) . ?
S110 C320 1.762(4) . ?
S110 C319 1.772(4) . ?
S111 O111 1.511(3) . ?
S111 C321 1.785(4) . ?
S111 C322 1.791(3) . ?
S112 O112 1.499(5) . ?
S112 C324 1.782(5) . ?
S112 C323 1.790(5) . ?
S113 O113 1.491(4) . ?
S113 C325 1.772(6) . ?
S113 C326 1.775(5) . ?
S114 O114 1.500(3) . ?
S114 C327 1.754(3) . ?
S114 C328 1.779(3) . ?
S202 O202 1.484(5) . ?
S202 C404 1.773(5) . ?
S202 C403 1.796(5) . ?
S203 O203 1.588(9) . ?
S203 C405 1.687(11) . ?
S203 C406 1.702(10) . ?
S205 O205 1.520(3) . ?
S205 C410 1.727(4) . ?
S205 C409 1.749(4) . ?
S207 O207 1.494(5) . ?
S207 C413 1.752(5) . ?
S207 C414 1.786(5) . ?
S208 O208 1.518(4) . ?
S208 C415 1.568(7) . ?
S208 C416 1.794(6) . ?
S209 O209 1.632(5) . ?
S209 C417 1.681(6) . ?
S209 C418 1.705(5) . ?
S210 O210 1.512(4) . ?
S210 C419 1.784(5) . ?
S210 C420 1.785(5) . ?
S212 O212 1.498(5) . ?
S212 C424 1.763(5) . ?
S212 C423 1.785(5) . ?
O1 C139 1.364(5) . ?
O1 C143 1.411(6) . ?
O2 C140 1.367(5) . ?
O2 C144 1.406(7) . ?
O3 C147 1.358(4) . ?
O3 C151 1.433(5) . ?
O4 C148 1.358(5) . ?
O4 C152 1.424(5) . ?
O5 C155 1.358(4) . ?
O5 C159 1.432(4) . ?
O6 C156 1.354(4) . ?
O6 C160 1.438(4) . ?
O7 C163 1.364(5) . ?
O7 C167 1.437(5) . ?
O8 C468 1.359(15) . ?
O8 C164 1.378(4) . ?
O8 C168 1.507(16) . ?
O11 C239 1.366(4) . ?
O11 C243 1.420(5) . ?
O12 C240 1.364(4) . ?
O12 C244 1.424(5) . ?
O13 C247 1.374(4) . ?
O13 C251 1.423(5) . ?
O14 C248 1.357(4) . ?
O14 C252 1.428(5) . ?
O15 C255 1.359(4) . ?
O15 C259 1.436(4) . ?
O16 C256 1.363(4) . ?
O16 C260 1.433(4) . ?
O17 C264 1.358(4) . ?
O17 C268 1.429(4) . ?
O18 C263 1.371(4) . ?
O18 C267 1.428(4) . ?
C303 H30A 0.9800 . ?
C303 H30B 0.9800 . ?
C303 H30C 0.9800 . ?
C101 C102 1.396(5) . ?
C101 C106 1.405(5) . ?
C101 C107 1.523(5) . ?
C102 C103 1.393(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.404(5) . ?
C103 C134 1.522(5) . ?
C104 C105 1.401(5) . ?
C104 C166 1.483(5) . ?
C105 C106 1.390(5) . ?
C105 H105 0.9500 . ?
C106 C137 1.490(5) . ?
C107 C112 1.518(5) . ?
C107 C108 1.532(5) . ?
C107 H107 1.0000 . ?
C108 C109 1.523(6) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C110 C111 1.401(5) . ?
C110 C115 1.409(5) . ?
C110 C116 1.517(5) . ?
C111 C112 1.393(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.406(5) . ?
C113 C114 1.393(5) . ?
C113 C142 1.491(5) . ?
C114 C115 1.402(5) . ?
C114 H114 0.9500 . ?
C115 C145 1.481(5) . ?
C116 C121 1.517(5) . ?
C116 C117 1.530(5) . ?
C116 H116 1.0000 . ?
C117 C118 1.488(6) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C119 C120 1.384(5) . ?
C119 C124 1.413(5) . ?
C119 C125 1.518(4) . ?
C120 C121 1.395(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.412(5) . ?
C122 C123 1.399(5) . ?
C122 C150 1.488(4) . ?
C123 C124 1.398(4) . ?
C123 H123 0.9500 . ?
C124 C153 1.486(4) . ?
C125 C130 1.520(4) . ?
C125 C126 1.529(4) . ?
C125 H125 1.0000 . ?
C126 C127 1.525(5) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C127 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C128 C129 1.396(5) . ?
C128 C133 1.410(5) . ?
C128 C134 1.521(5) . ?
C129 C130 1.398(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.402(5) . ?
C131 C132 1.400(5) . ?
C131 C158 1.487(5) . ?
C132 C133 1.398(5) . ?
C132 H132 0.9500 . ?
C133 C161 1.489(4) . ?
C134 C135 1.524(5) . ?
C134 H134 1.0000 . ?
C135 C136 1.532(5) . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C136 H13C 0.9800 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C137 C142 1.399(5) . ?
C137 C138 1.415(5) . ?
C138 C139 1.374(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.415(6) . ?
C140 C141 1.379(6) . ?
C141 C142 1.413(5) . ?
C141 H141 0.9500 . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C145 C146 1.405(5) . ?
C145 C150 1.406(5) . ?
C146 C147 1.375(5) . ?
C146 H146 0.9500 . ?
C147 C148 1.417(5) . ?
C148 C149 1.378(5) . ?
C149 C150 1.407(5) . ?
C149 H149 0.9500 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 C154 1.404(5) . ?
C153 C158 1.405(5) . ?
C154 C155 1.379(5) . ?
C154 H154 0.9500 . ?
C155 C156 1.412(5) . ?
C156 C157 1.382(5) . ?
C157 C158 1.410(5) . ?
C157 H157 0.9500 . ?
C159 H15A 0.9800 . ?
C159 H15B 0.9800 . ?
C159 H15C 0.9800 . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C161 C162 1.403(5) . ?
C161 C166 1.405(5) . ?
C162 C163 1.390(5) . ?
C162 H162 0.9500 . ?
C163 C164 1.398(6) . ?
C164 C165 1.378(6) . ?
C165 C166 1.411(5) . ?
C165 H165 0.9500 . ?
C167 H16A 0.9800 . ?
C167 H16B 0.9800 . ?
C167 H16C 0.9800 . ?
C201 C206 1.390(5) . ?
C201 C202 1.413(5) . ?
C201 C234 1.522(4) . ?
C202 C203 1.397(5) . ?
C202 C261 1.488(5) . ?
C203 C204 1.402(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.407(5) . ?
C204 C237 1.492(5) . ?
C205 C206 1.395(5) . ?
C205 C207 1.522(5) . ?
C206 H206 0.9500 . ?
C207 C212 1.526(5) . ?
C207 C208 1.532(5) . ?
C207 H207 1.0000 . ?
C208 C209 1.521(5) . ?
C208 H20A 0.9900 . ?
C208 H20B 0.9900 . ?
C209 H20C 0.9800 . ?
C209 H20D 0.9800 . ?
C209 H20E 0.9800 . ?
C210 C211 1.388(5) . ?
C210 C215 1.406(5) . ?
C210 C216 1.522(5) . ?
C211 C212 1.395(5) . ?
C211 H211 0.9500 . ?
C212 C213 1.411(5) . ?
C213 C214 1.396(5) . ?
C213 C242 1.492(5) . ?
C214 C215 1.394(5) . ?
C214 H214 0.9500 . ?
C215 C245 1.492(5) . ?
C216 C221 1.514(4) . ?
C216 C217 1.531(4) . ?
C216 H216 1.0000 . ?
C217 C218 1.528(5) . ?
C217 H21A 0.9900 . ?
C217 H21B 0.9900 . ?
C218 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C219 C220 1.394(5) . ?
C219 C224 1.405(4) . ?
C219 C225 1.518(4) . ?
C220 C221 1.398(5) . ?
C220 H220 0.9500 . ?
C221 C222 1.409(5) . ?
C222 C223 1.401(5) . ?
C222 C250 1.486(4) . ?
C223 C224 1.393(4) . ?
C223 H223 0.9500 . ?
C224 C253 1.488(4) . ?
C225 C230 1.521(4) . ?
C225 C226 1.525(4) . ?
C225 H225 1.0000 . ?
C226 C227 1.527(5) . ?
C226 H22A 0.9900 . ?
C226 H22B 0.9900 . ?
C227 H22C 0.9800 . ?
C227 H22D 0.9800 . ?
C227 H22E 0.9800 . ?
C228 C229 1.397(5) . ?
C228 C233 1.412(5) . ?
C228 C234 1.517(4) . ?
C229 C230 1.390(5) . ?
C229 H229 0.9500 . ?
C230 C231 1.414(5) . ?
C231 C232 1.399(4) . ?
C231 C258 1.483(4) . ?
C232 C233 1.403(5) . ?
C232 H232 0.9500 . ?
C233 C266 1.490(4) . ?
C234 C235 1.529(5) . ?
C234 H234 1.0000 . ?
C235 C236 1.529(5) . ?
C235 H23A 0.9900 . ?
C235 H23B 0.9900 . ?
C236 H23C 0.9800 . ?
C236 H23D 0.9800 . ?
C236 H23E 0.9800 . ?
C237 C242 1.400(5) . ?
C237 C238 1.402(5) . ?
C238 C239 1.382(5) . ?
C238 H238 0.9500 . ?
C239 C240 1.411(5) . ?
C240 C241 1.379(5) . ?
C241 C242 1.416(5) . ?
C241 H241 0.9500 . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C244 H24A 0.9800 . ?
C244 H24B 0.9800 . ?
C244 H24C 0.9800 . ?
C245 C250 1.403(5) . ?
C245 C246 1.413(5) . ?
C246 C247 1.376(5) . ?
C246 H246 0.9500 . ?
C247 C248 1.407(5) . ?
C248 C249 1.388(5) . ?
C249 C250 1.407(5) . ?
C249 H249 0.9500 . ?
C251 H25G 0.9800 . ?
C251 H25H 0.9800 . ?
C251 H25I 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
C252 H25F 0.9800 . ?
C253 C254 1.400(5) . ?
C253 C258 1.410(4) . ?
C254 C255 1.378(5) . ?
C254 H254 0.9500 . ?
C255 C256 1.415(5) . ?
C256 C257 1.383(5) . ?
C257 C258 1.405(5) . ?
C257 H257 0.9500 . ?
C259 H25A 0.9800 . ?
C259 H25B 0.9800 . ?
C259 H25C 0.9800 . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 C266 1.406(5) . ?
C261 C262 1.409(5) . ?
C262 C263 1.371(5) . ?
C262 H262 0.9500 . ?
C263 C264 1.413(5) . ?
C264 C265 1.383(5) . ?
C265 C266 1.408(5) . ?
C265 H265 0.9500 . ?
C267 H26G 0.9800 . ?
C267 H26H 0.9800 . ?
C267 H26I 0.9800 . ?
C268 H26D 0.9800 . ?
C268 H26E 0.9800 . ?
C268 H26F 0.9800 . ?
C301 H10 0.9800 . ?
C301 H11 0.9800 . ?
C301 H12 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?
C304 H30J 0.9800 . ?
C304 H30K 0.9800 . ?
C304 H30L 0.9800 . ?
C305 H30M 0.9800 . ?
C305 H30N 0.9800 . ?
C305 H30O 0.9800 . ?
C306 H30P 0.9800 . ?
C306 H30Q 0.9800 . ?
C306 H30R 0.9800 . ?
C307 H30S 0.9800 . ?
C307 H30T 0.9800 . ?
C307 H30U 0.9800 . ?
C308 H30V 0.9800 . ?
C308 H30W 0.9800 . ?
C308 H30$ 0.9800 . ?
C309 H1 0.9800 . ?
C309 H30X 0.9800 . ?
C309 H2 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C313 H31J 0.9800 . ?
C313 H31K 0.9800 . ?
C313 H31L 0.9800 . ?
C314 H31M 0.9800 . ?
C314 H31N 0.9800 . ?
C314 H31O 0.9800 . ?
C315 H31P 0.9800 . ?
C315 H31Q 0.9800 . ?
C315 H31R 0.9800 . ?
C316 H31S 0.9800 . ?
C316 H31T 0.9800 . ?
C316 H31U 0.9800 . ?
C317 H31V 0.9800 . ?
C317 H31W 0.9800 . ?
C317 H31$ 0.9800 . ?
C318 H3 0.9800 . ?
C318 H31Y 0.9800 . ?
C318 H4 0.9800 . ?
C319 H5 0.9800 . ?
C319 H6 0.9800 . ?
C319 H7 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C321 H32G 0.9800 . ?
C321 H32H 0.9800 . ?
C321 H32I 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32J 0.9800 . ?
C323 H32K 0.9800 . ?
C323 H32L 0.9800 . ?
C324 H32M 0.9800 . ?
C324 H32N 0.9800 . ?
C324 H32O 0.9800 . ?
C325 H32P 0.9800 . ?
C325 H32Q 0.9800 . ?
C325 H32R 0.9800 . ?
C326 H32S 0.9800 . ?
C326 H32T 0.9800 . ?
C326 H32U 0.9800 . ?
C327 H32V 0.9800 . ?
C327 H32W 0.9800 . ?
C327 H32$ 0.9800 . ?
C328 H8 0.9800 . ?
C328 H32Y 0.9800 . ?
C328 H9 0.9800 . ?
C403 H40G 0.9800 . ?
C403 H40H 0.9800 . ?
C403 H40I 0.9800 . ?
C404 H40J 0.9800 . ?
C404 H40K 0.9800 . ?
C404 H40L 0.9800 . ?
C405 H40M 0.9800 . ?
C405 H40N 0.9800 . ?
C405 H40O 0.9800 . ?
C406 H40P 0.9800 . ?
C406 H40Q 0.9800 . ?
C406 H40R 0.9800 . ?
C409 H40S 0.9800 . ?
C409 H40T 0.9800 . ?
C409 H40U 0.9800 . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C410 H41C 0.9800 . ?
C413 H41D 0.9800 . ?
C413 H41E 0.9800 . ?
C413 H41F 0.9800 . ?
C414 H41G 0.9800 . ?
C414 H41H 0.9800 . ?
C414 H41I 0.9800 . ?
C415 H41J 0.9800 . ?
C415 H41K 0.9800 . ?
C415 H41L 0.9800 . ?
C416 H41M 0.9800 . ?
C416 H41N 0.9800 . ?
C416 H41O 0.9800 . ?
C417 H41P 0.9800 . ?
C417 H41Q 0.9800 . ?
C417 H41R 0.9800 . ?
C418 H41S 0.9800 . ?
C418 H41T 0.9800 . ?
C418 H41U 0.9800 . ?
C419 H41V 0.9800 . ?
C419 H41W 0.9800 . ?
C419 H41$ 0.9800 . ?
C420 H13 0.9800 . ?
C420 H14 0.9800 . ?
C420 H15 0.9800 . ?
C423 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C424 H42G 0.9800 . ?
C424 H42H 0.9800 . ?
C424 H42I 0.9800 . ?
S214 O214 1.473(4) . ?
S214 C428 1.699(4) . ?
S214 C427 1.791(4) . ?
C428 H42A 0.9800 . ?
C428 H42B 0.9800 . ?
C428 H42C 0.9800 . ?
C427 H42J 0.9800 . ?
C427 H42K 0.9800 . ?
C427 H42L 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C168 H16I 0.9800 . ?
C468 H46A 0.9800 . ?
C468 H46B 0.9800 . ?
C468 H46C 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
O101 S101 C302 102.8(5) . . ?
O101 S101 C301 106.5(5) . . ?
C302 S101 C301 99.7(9) . . ?
O102 S102 C304 107.8(3) . . ?
O102 S102 C303 107.0(3) . . ?
C304 S102 C303 98.4(2) . . ?
O103 S103 C305 105.3(2) . . ?
O103 S103 C306 106.2(2) . . ?
C305 S103 C306 98.35(19) . . ?
O104 S104 C308 106.8(2) . . ?
O104 S104 C307 108.2(2) . . ?
C308 S104 C307 97.5(2) . . ?
O105 S105 C310 111.0(2) . . ?
O105 S105 C309 108.5(2) . . ?
C310 S105 C309 102.5(2) . . ?
O106 S106 C311 103.6(5) . . ?
O106 S106 C312 106.5(4) . . ?
C311 S106 C312 94.0(5) . . ?
O107 S107 C314 107.1(3) . . ?
O107 S107 C313 106.1(3) . . ?
C314 S107 C313 98.4(3) . . ?
O108 S108 C315 107.8(3) . . ?
O108 S108 C316 104.3(2) . . ?
C315 S108 C316 99.1(3) . . ?
O109 S109 C317 105.7(2) . . ?
O109 S109 C318 106.1(2) . . ?
C317 S109 C318 98.37(19) . . ?
O110 S110 C320 110.8(3) . . ?
O110 S110 C319 109.8(3) . . ?
C320 S110 C319 99.4(3) . . ?
O111 S111 C321 106.1(2) . . ?
O111 S111 C322 106.4(2) . . ?
C321 S111 C322 97.7(2) . . ?
O112 S112 C324 107.9(4) . . ?
O112 S112 C323 107.1(4) . . ?
C324 S112 C323 97.8(3) . . ?
O113 S113 C325 107.3(3) . . ?
O113 S113 C326 106.8(3) . . ?
C325 S113 C326 97.3(3) . . ?
O114 S114 C327 109.2(3) . . ?
O114 S114 C328 108.8(3) . . ?
C327 S114 C328 99.7(2) . . ?
O202 S202 C404 109.8(4) . . ?
O202 S202 C403 108.4(4) . . ?
C404 S202 C403 97.4(3) . . ?
O203 S203 C405 106.0(6) . . ?
O203 S203 C406 107.3(6) . . ?
C405 S203 C406 105.4(5) . . ?
O205 S205 C410 110.6(2) . . ?
O205 S205 C409 108.6(2) . . ?
C410 S205 C409 103.5(2) . . ?
O207 S207 C413 109.7(4) . . ?
O207 S207 C414 106.6(4) . . ?
C413 S207 C414 99.6(3) . . ?
O208 S208 C415 116.1(3) . . ?
O208 S208 C416 104.0(3) . . ?
C415 S208 C416 105.6(3) . . ?
O209 S209 C417 103.9(3) . . ?
O209 S209 C418 105.5(3) . . ?
C417 S209 C418 105.4(3) . . ?
O210 S210 C419 107.0(4) . . ?
O210 S210 C420 107.0(4) . . ?
C419 S210 C420 97.8(3) . . ?
O212 S212 C424 109.8(4) . . ?
O212 S212 C423 107.5(4) . . ?
C424 S212 C423 98.6(3) . . ?
C139 O1 C143 117.5(3) . . ?
C140 O2 C144 117.5(4) . . ?
C147 O3 C151 116.9(3) . . ?
C148 O4 C152 117.5(3) . . ?
C155 O5 C159 116.9(3) . . ?
C156 O6 C160 117.3(3) . . ?
C163 O7 C167 116.6(3) . . ?
C468 O8 C164 119.4(7) . . ?
C164 O8 C168 114.6(6) . . ?
C239 O11 C243 117.5(3) . . ?
C240 O12 C244 117.2(3) . . ?
C247 O13 C251 116.5(3) . . ?
C248 O14 C252 116.2(3) . . ?
C255 O15 C259 116.7(3) . . ?
C256 O16 C260 116.3(3) . . ?
C264 O17 C268 117.5(3) . . ?
C263 O18 C267 116.9(3) . . ?
S102 C303 H30A 109.5 . . ?
S102 C303 H30B 109.5 . . ?
H30A C303 H30B 109.5 . . ?
S102 C303 H30C 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
C102 C101 C106 119.0(3) . . ?
C102 C101 C107 122.2(3) . . ?
C106 C101 C107 118.5(3) . . ?
C103 C102 C101 121.7(3) . . ?
C103 C102 H102 119.1 . . ?
C101 C102 H102 119.1 . . ?
C102 C103 C104 119.4(3) . . ?
C102 C103 C134 122.7(3) . . ?
C104 C103 C134 117.7(3) . . ?
C105 C104 C103 118.7(3) . . ?
C105 C104 C166 119.2(3) . . ?
C103 C104 C166 122.0(3) . . ?
C106 C105 C104 121.8(3) . . ?
C106 C105 H105 119.1 . . ?
C104 C105 H105 119.1 . . ?
C105 C106 C101 119.2(3) . . ?
C105 C106 C137 119.2(3) . . ?
C101 C106 C137 121.5(3) . . ?
C112 C107 C101 103.8(3) . . ?
C112 C107 C108 114.8(3) . . ?
C101 C107 C108 116.5(3) . . ?
C112 C107 H107 107.1 . . ?
C101 C107 H107 107.1 . . ?
C108 C107 H107 107.1 . . ?
C109 C108 C107 112.3(4) . . ?
C109 C108 H10A 109.1 . . ?
C107 C108 H10A 109.1 . . ?
C109 C108 H10B 109.1 . . ?
C107 C108 H10B 109.1 . . ?
H10A C108 H10B 107.9 . . ?
C108 C109 H10C 109.5 . . ?
C108 C109 H10D 109.5 . . ?
H10C C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C111 C110 C115 118.4(3) . . ?
C111 C110 C116 123.4(3) . . ?
C115 C110 C116 117.9(3) . . ?
C112 C111 C110 122.4(3) . . ?
C112 C111 H111 118.8 . . ?
C110 C111 H111 118.8 . . ?
C111 C112 C113 119.0(3) . . ?
C111 C112 C107 122.3(3) . . ?
C113 C112 C107 118.4(3) . . ?
C114 C113 C112 119.1(3) . . ?
C114 C113 C142 119.0(3) . . ?
C112 C113 C142 121.7(3) . . ?
C113 C114 C115 121.9(3) . . ?
C113 C114 H114 119.0 . . ?
C115 C114 H114 119.0 . . ?
C114 C115 C110 119.1(3) . . ?
C114 C115 C145 119.7(3) . . ?
C110 C115 C145 121.1(3) . . ?
C110 C116 C121 104.3(3) . . ?
C110 C116 C117 115.8(3) . . ?
C121 C116 C117 115.5(3) . . ?
C110 C116 H116 106.9 . . ?
C121 C116 H116 106.9 . . ?
C117 C116 H116 106.9 . . ?
C118 C117 C116 112.1(4) . . ?
C118 C117 H11A 109.2 . . ?
C116 C117 H11A 109.2 . . ?
C118 C117 H11B 109.2 . . ?
C116 C117 H11B 109.2 . . ?
H11A C117 H11B 107.9 . . ?
C117 C118 H11C 109.5 . . ?
C117 C118 H11D 109.5 . . ?
H11C C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C120 C119 C124 119.4(3) . . ?
C120 C119 C125 122.1(3) . . ?
C124 C119 C125 118.3(3) . . ?
C119 C120 C121 122.3(3) . . ?
C119 C120 H120 118.9 . . ?
C121 C120 H120 118.9 . . ?
C120 C121 C122 118.9(3) . . ?
C120 C121 C116 122.0(3) . . ?
C122 C121 C116 118.9(3) . . ?
C123 C122 C121 118.7(3) . . ?
C123 C122 C150 120.4(3) . . ?
C121 C122 C150 120.9(3) . . ?
C124 C123 C122 122.2(3) . . ?
C124 C123 H123 118.9 . . ?
C122 C123 H123 118.9 . . ?
C123 C124 C119 118.5(3) . . ?
C123 C124 C153 120.8(3) . . ?
C119 C124 C153 120.7(3) . . ?
C119 C125 C130 103.8(3) . . ?
C119 C125 C126 114.4(3) . . ?
C130 C125 C126 116.2(3) . . ?
C119 C125 H125 107.3 . . ?
C130 C125 H125 107.3 . . ?
C126 C125 H125 107.3 . . ?
C127 C126 C125 112.8(3) . . ?
C127 C126 H12A 109.0 . . ?
C125 C126 H12A 109.0 . . ?
C127 C126 H12B 109.0 . . ?
C125 C126 H12B 109.0 . . ?
H12A C126 H12B 107.8 . . ?
C126 C127 H12C 109.5 . . ?
C126 C127 H12D 109.5 . . ?
H12C C127 H12D 109.5 . . ?
C126 C127 H12E 109.5 . . ?
H12C C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C129 C128 C133 119.1(3) . . ?
C129 C128 C134 121.8(3) . . ?
C133 C128 C134 118.9(3) . . ?
C128 C129 C130 122.0(3) . . ?
C128 C129 H129 119.0 . . ?
C130 C129 H129 119.0 . . ?
C129 C130 C131 119.1(3) . . ?
C129 C130 C125 122.7(3) . . ?
C131 C130 C125 117.9(3) . . ?
C132 C131 C130 119.0(3) . . ?
C132 C131 C158 120.0(3) . . ?
C130 C131 C158 120.9(3) . . ?
C133 C132 C131 122.1(3) . . ?
C133 C132 H132 119.0 . . ?
C131 C132 H132 119.0 . . ?
C132 C133 C128 118.6(3) . . ?
C132 C133 C161 119.6(3) . . ?
C128 C133 C161 121.7(3) . . ?
C128 C134 C103 104.5(3) . . ?
C128 C134 C135 115.7(3) . . ?
C103 C134 C135 114.2(3) . . ?
C128 C134 H134 107.3 . . ?
C103 C134 H134 107.3 . . ?
C135 C134 H134 107.3 . . ?
C134 C135 C136 113.4(3) . . ?
C134 C135 H13A 108.9 . . ?
C136 C135 H13A 108.9 . . ?
C134 C135 H13B 108.9 . . ?
C136 C135 H13B 108.9 . . ?
H13A C135 H13B 107.7 . . ?
C135 C136 H13C 109.5 . . ?
C135 C136 H13D 109.5 . . ?
H13C C136 H13D 109.5 . . ?
C135 C136 H13E 109.5 . . ?
H13C C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C142 C137 C138 118.6(3) . . ?
C142 C137 C106 123.0(3) . . ?
C138 C137 C106 118.2(3) . . ?
C139 C138 C137 122.2(4) . . ?
C139 C138 H138 118.9 . . ?
C137 C138 H138 118.9 . . ?
O1 C139 C138 125.4(4) . . ?
O1 C139 C140 115.2(4) . . ?
C138 C139 C140 119.4(4) . . ?
O2 C140 C141 126.6(4) . . ?
O2 C140 C139 114.6(4) . . ?
C141 C140 C139 118.8(4) . . ?
C140 C141 C142 122.3(4) . . ?
C140 C141 H141 118.8 . . ?
C142 C141 H141 118.8 . . ?
C137 C142 C141 118.7(4) . . ?
C137 C142 C113 121.9(3) . . ?
C141 C142 C113 119.1(3) . . ?
O1 C143 H14A 109.5 . . ?
O1 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
O1 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
O2 C144 H14D 109.5 . . ?
O2 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
O2 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C146 C145 C150 119.3(3) . . ?
C146 C145 C115 117.6(3) . . ?
C150 C145 C115 123.0(3) . . ?
C147 C146 C145 121.6(3) . . ?
C147 C146 H146 119.2 . . ?
C145 C146 H146 119.2 . . ?
O3 C147 C146 125.2(3) . . ?
O3 C147 C148 115.5(3) . . ?
C146 C147 C148 119.3(3) . . ?
O4 C148 C149 126.3(3) . . ?
O4 C148 C147 114.4(3) . . ?
C149 C148 C147 119.3(3) . . ?
C148 C149 C150 121.8(3) . . ?
C148 C149 H149 119.1 . . ?
C150 C149 H149 119.1 . . ?
C145 C150 C149 118.5(3) . . ?
C145 C150 C122 122.5(3) . . ?
C149 C150 C122 118.9(3) . . ?
O3 C151 H15D 109.5 . . ?
O3 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
O3 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
O4 C152 H15G 109.5 . . ?
O4 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
O4 C152 H15I 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C154 C153 C158 119.0(3) . . ?
C154 C153 C124 118.4(3) . . ?
C158 C153 C124 122.5(3) . . ?
C155 C154 C153 121.5(3) . . ?
C155 C154 H154 119.2 . . ?
C153 C154 H154 119.2 . . ?
O5 C155 C154 125.5(3) . . ?
O5 C155 C156 114.9(3) . . ?
C154 C155 C156 119.6(3) . . ?
O6 C156 C157 125.4(3) . . ?
O6 C156 C155 115.3(3) . . ?
C157 C156 C155 119.3(3) . . ?
C156 C157 C158 121.3(3) . . ?
C156 C157 H157 119.3 . . ?
C158 C157 H157 119.3 . . ?
C153 C158 C157 119.1(3) . . ?
C153 C158 C131 122.5(3) . . ?
C157 C158 C131 118.3(3) . . ?
O5 C159 H15A 109.5 . . ?
O5 C159 H15B 109.5 . . ?
H15A C159 H15B 109.5 . . ?
O5 C159 H15C 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
O6 C160 H16D 109.5 . . ?
O6 C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
O6 C160 H16F 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C162 C161 C166 119.0(3) . . ?
C162 C161 C133 118.2(3) . . ?
C166 C161 C133 122.7(3) . . ?
C163 C162 C161 121.4(3) . . ?
C163 C162 H162 119.3 . . ?
C161 C162 H162 119.3 . . ?
O7 C163 C162 124.4(3) . . ?
O7 C163 C164 116.3(3) . . ?
C162 C163 C164 119.3(3) . . ?
O8 C164 C165 124.3(4) . . ?
O8 C164 C163 115.8(3) . . ?
C165 C164 C163 119.9(3) . . ?
C164 C165 C166 121.3(4) . . ?
C164 C165 H165 119.3 . . ?
C166 C165 H165 119.3 . . ?
C161 C166 C165 118.9(3) . . ?
C161 C166 C104 122.9(3) . . ?
C165 C166 C104 118.0(3) . . ?
O7 C167 H16A 109.5 . . ?
O7 C167 H16B 109.5 . . ?
H16A C167 H16B 109.5 . . ?
O7 C167 H16C 109.5 . . ?
H16A C167 H16C 109.5 . . ?
H16B C167 H16C 109.5 . . ?
C206 C201 C202 119.2(3) . . ?
C206 C201 C234 122.4(3) . . ?
C202 C201 C234 118.2(3) . . ?
C203 C202 C201 118.6(3) . . ?
C203 C202 C261 120.5(3) . . ?
C201 C202 C261 120.9(3) . . ?
C202 C203 C204 122.0(3) . . ?
C202 C203 H203 119.0 . . ?
C204 C203 H203 119.0 . . ?
C203 C204 C205 118.9(3) . . ?
C203 C204 C237 118.9(3) . . ?
C205 C204 C237 121.9(3) . . ?
C206 C205 C204 118.9(3) . . ?
C206 C205 C207 122.2(3) . . ?
C204 C205 C207 118.6(3) . . ?
C201 C206 C205 122.3(3) . . ?
C201 C206 H206 118.8 . . ?
C205 C206 H206 118.8 . . ?
C205 C207 C212 103.6(3) . . ?
C205 C207 C208 115.8(3) . . ?
C212 C207 C208 114.1(3) . . ?
C205 C207 H207 107.7 . . ?
C212 C207 H207 107.7 . . ?
C208 C207 H207 107.7 . . ?
C209 C208 C207 113.9(3) . . ?
C209 C208 H20A 108.8 . . ?
C207 C208 H20A 108.8 . . ?
C209 C208 H20B 108.8 . . ?
C207 C208 H20B 108.8 . . ?
H20A C208 H20B 107.7 . . ?
C208 C209 H20C 109.5 . . ?
C208 C209 H20D 109.5 . . ?
H20C C209 H20D 109.5 . . ?
C208 C209 H20E 109.5 . . ?
H20C C209 H20E 109.5 . . ?
H20D C209 H20E 109.5 . . ?
C211 C210 C215 118.8(3) . . ?
C211 C210 C216 122.6(3) . . ?
C215 C210 C216 118.4(3) . . ?
C210 C211 C212 122.3(3) . . ?
C210 C211 H211 118.9 . . ?
C212 C211 H211 118.9 . . ?
C211 C212 C213 119.1(3) . . ?
C211 C212 C207 121.5(3) . . ?
C213 C212 C207 119.2(3) . . ?
C214 C213 C212 118.4(3) . . ?
C214 C213 C242 119.7(3) . . ?
C212 C213 C242 121.9(3) . . ?
C215 C214 C213 122.2(3) . . ?
C215 C214 H214 118.9 . . ?
C213 C214 H214 118.9 . . ?
C214 C215 C210 119.1(3) . . ?
C214 C215 C245 119.6(3) . . ?
C210 C215 C245 121.2(3) . . ?
C221 C216 C210 104.1(3) . . ?
C221 C216 C217 115.4(3) . . ?
C210 C216 C217 115.4(3) . . ?
C221 C216 H216 107.1 . . ?
C210 C216 H216 107.1 . . ?
C217 C216 H216 107.1 . . ?
C218 C217 C216 111.0(3) . . ?
C218 C217 H21A 109.4 . . ?
C216 C217 H21A 109.4 . . ?
C218 C217 H21B 109.4 . . ?
C216 C217 H21B 109.4 . . ?
H21A C217 H21B 108.0 . . ?
C217 C218 H21C 109.5 . . ?
C217 C218 H21D 109.5 . . ?
H21C C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
H21C C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C220 C219 C224 118.8(3) . . ?
C220 C219 C225 123.1(3) . . ?
C224 C219 C225 117.8(3) . . ?
C219 C220 C221 122.0(3) . . ?
C219 C220 H220 119.0 . . ?
C221 C220 H220 119.0 . . ?
C220 C221 C222 119.1(3) . . ?
C220 C221 C216 122.3(3) . . ?
C222 C221 C216 118.3(3) . . ?
C223 C222 C221 118.5(3) . . ?
C223 C222 C250 119.8(3) . . ?
C221 C222 C250 121.6(3) . . ?
C224 C223 C222 122.0(3) . . ?
C224 C223 H223 119.0 . . ?
C222 C223 H223 119.0 . . ?
C223 C224 C219 119.3(3) . . ?
C223 C224 C253 119.6(3) . . ?
C219 C224 C253 121.0(3) . . ?
C219 C225 C230 103.8(2) . . ?
C219 C225 C226 114.4(3) . . ?
C230 C225 C226 116.3(3) . . ?
C219 C225 H225 107.3 . . ?
C230 C225 H225 107.3 . . ?
C226 C225 H225 107.3 . . ?
C225 C226 C227 112.4(3) . . ?
C225 C226 H22A 109.1 . . ?
C227 C226 H22A 109.1 . . ?
C225 C226 H22B 109.1 . . ?
C227 C226 H22B 109.1 . . ?
H22A C226 H22B 107.9 . . ?
C226 C227 H22C 109.5 . . ?
C226 C227 H22D 109.5 . . ?
H22C C227 H22D 109.5 . . ?
C226 C227 H22E 109.5 . . ?
H22C C227 H22E 109.5 . . ?
H22D C227 H22E 109.5 . . ?
C229 C228 C233 119.0(3) . . ?
C229 C228 C234 122.1(3) . . ?
C233 C228 C234 118.7(3) . . ?
C230 C229 C228 122.3(3) . . ?
C230 C229 H229 118.8 . . ?
C228 C229 H229 118.8 . . ?
C229 C230 C231 119.1(3) . . ?
C229 C230 C225 122.5(3) . . ?
C231 C230 C225 118.1(3) . . ?
C232 C231 C230 118.6(3) . . ?
C232 C231 C258 120.5(3) . . ?
C230 C231 C258 120.9(3) . . ?
C231 C232 C233 122.3(3) . . ?
C231 C232 H232 118.9 . . ?
C233 C232 H232 118.9 . . ?
C232 C233 C228 118.6(3) . . ?
C232 C233 C266 120.3(3) . . ?
C228 C233 C266 121.1(3) . . ?
C228 C234 C201 104.3(3) . . ?
C228 C234 C235 115.9(3) . . ?
C201 C234 C235 114.3(3) . . ?
C228 C234 H234 107.3 . . ?
C201 C234 H234 107.3 . . ?
C235 C234 H234 107.3 . . ?
C236 C235 C234 113.4(3) . . ?
C236 C235 H23A 108.9 . . ?
C234 C235 H23A 108.9 . . ?
C236 C235 H23B 108.9 . . ?
C234 C235 H23B 108.9 . . ?
H23A C235 H23B 107.7 . . ?
C235 C236 H23C 109.5 . . ?
C235 C236 H23D 109.5 . . ?
H23C C236 H23D 109.5 . . ?
C235 C236 H23E 109.5 . . ?
H23C C236 H23E 109.5 . . ?
H23D C236 H23E 109.5 . . ?
C242 C237 C238 119.1(3) . . ?
C242 C237 C204 121.6(3) . . ?
C238 C237 C204 119.1(3) . . ?
C239 C238 C237 121.7(3) . . ?
C239 C238 H238 119.1 . . ?
C237 C238 H238 119.1 . . ?
O11 C239 C238 126.3(3) . . ?
O11 C239 C240 114.5(3) . . ?
C238 C239 C240 119.3(3) . . ?
O12 C240 C241 125.5(3) . . ?
O12 C240 C239 114.8(3) . . ?
C241 C240 C239 119.6(3) . . ?
C240 C241 C242 121.2(3) . . ?
C240 C241 H241 119.4 . . ?
C242 C241 H241 119.4 . . ?
C237 C242 C241 119.1(3) . . ?
C237 C242 C213 123.0(3) . . ?
C241 C242 C213 117.8(3) . . ?
O11 C243 H24D 109.5 . . ?
O11 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
O11 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
O12 C244 H24A 109.5 . . ?
O12 C244 H24B 109.5 . . ?
H24A C244 H24B 109.5 . . ?
O12 C244 H24C 109.5 . . ?
H24A C244 H24C 109.5 . . ?
H24B C244 H24C 109.5 . . ?
C250 C245 C246 119.2(3) . . ?
C250 C245 C215 122.6(3) . . ?
C246 C245 C215 118.1(3) . . ?
C247 C246 C245 121.2(3) . . ?
C247 C246 H246 119.4 . . ?
C245 C246 H246 119.4 . . ?
O13 C247 C246 125.2(3) . . ?
O13 C247 C248 114.8(3) . . ?
C246 C247 C248 120.0(3) . . ?
O14 C248 C249 124.8(3) . . ?
O14 C248 C247 115.9(3) . . ?
C249 C248 C247 119.2(3) . . ?
C248 C249 C250 121.5(3) . . ?
C248 C249 H249 119.3 . . ?
C250 C249 H249 119.3 . . ?
C245 C250 C249 118.9(3) . . ?
C245 C250 C222 123.1(3) . . ?
C249 C250 C222 117.8(3) . . ?
O13 C251 H25G 109.5 . . ?
O13 C251 H25H 109.5 . . ?
H25G C251 H25H 109.5 . . ?
O13 C251 H25I 109.5 . . ?
H25G C251 H25I 109.5 . . ?
H25H C251 H25I 109.5 . . ?
O14 C252 H25D 109.5 . . ?
O14 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
O14 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C254 C253 C258 119.4(3) . . ?
C254 C253 C224 118.5(3) . . ?
C258 C253 C224 122.1(3) . . ?
C255 C254 C253 121.5(3) . . ?
C255 C254 H254 119.3 . . ?
C253 C254 H254 119.3 . . ?
O15 C255 C254 125.4(3) . . ?
O15 C255 C256 115.2(3) . . ?
C254 C255 C256 119.4(3) . . ?
O16 C256 C257 125.2(3) . . ?
O16 C256 C255 115.3(3) . . ?
C257 C256 C255 119.5(3) . . ?
C256 C257 C258 121.4(3) . . ?
C256 C257 H257 119.3 . . ?
C258 C257 H257 119.3 . . ?
C257 C258 C253 118.8(3) . . ?
C257 C258 C231 118.7(3) . . ?
C253 C258 C231 122.5(3) . . ?
O15 C259 H25A 109.5 . . ?
O15 C259 H25B 109.5 . . ?
H25A C259 H25B 109.5 . . ?
O15 C259 H25C 109.5 . . ?
H25A C259 H25C 109.5 . . ?
H25B C259 H25C 109.5 . . ?
O16 C260 H26A 109.5 . . ?
O16 C260 H26B 109.5 . . ?
H26A C260 H26B 109.5 . . ?
O16 C260 H26C 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
C266 C261 C262 119.2(3) . . ?
C266 C261 C202 122.7(3) . . ?
C262 C261 C202 118.1(3) . . ?
C263 C262 C261 121.4(3) . . ?
C263 C262 H262 119.3 . . ?
C261 C262 H262 119.3 . . ?
C262 C263 O18 125.4(3) . . ?
C262 C263 C264 119.9(3) . . ?
O18 C263 C264 114.7(3) . . ?
O17 C264 C265 125.7(3) . . ?
O17 C264 C263 115.2(3) . . ?
C265 C264 C263 119.1(3) . . ?
C264 C265 C266 121.7(3) . . ?
C264 C265 H265 119.2 . . ?
C266 C265 H265 119.2 . . ?
C261 C266 C265 118.7(3) . . ?
C261 C266 C233 123.0(3) . . ?
C265 C266 C233 118.3(3) . . ?
O18 C267 H26G 109.5 . . ?
O18 C267 H26H 109.5 . . ?
H26G C267 H26H 109.5 . . ?
O18 C267 H26I 109.5 . . ?
H26G C267 H26I 109.5 . . ?
H26H C267 H26I 109.5 . . ?
O17 C268 H26D 109.5 . . ?
O17 C268 H26E 109.5 . . ?
H26D C268 H26E 109.5 . . ?
O17 C268 H26F 109.5 . . ?
H26D C268 H26F 109.5 . . ?
H26E C268 H26F 109.5 . . ?
S101 C301 H10 109.5 . . ?
S101 C301 H11 109.5 . . ?
H10 C301 H11 109.5 . . ?
S101 C301 H12 109.5 . . ?
H10 C301 H12 109.5 . . ?
H11 C301 H12 109.5 . . ?
S101 C302 H30D 109.5 . . ?
S101 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
S101 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
S102 C304 H30J 109.5 . . ?
S102 C304 H30K 109.5 . . ?
H30J C304 H30K 109.5 . . ?
S102 C304 H30L 109.5 . . ?
H30J C304 H30L 109.5 . . ?
H30K C304 H30L 109.5 . . ?
S103 C305 H30M 109.5 . . ?
S103 C305 H30N 109.5 . . ?
H30M C305 H30N 109.5 . . ?
S103 C305 H30O 109.5 . . ?
H30M C305 H30O 109.5 . . ?
H30N C305 H30O 109.5 . . ?
S103 C306 H30P 109.5 . . ?
S103 C306 H30Q 109.5 . . ?
H30P C306 H30Q 109.5 . . ?
S103 C306 H30R 109.5 . . ?
H30P C306 H30R 109.5 . . ?
H30Q C306 H30R 109.5 . . ?
S104 C307 H30S 109.5 . . ?
S104 C307 H30T 109.5 . . ?
H30S C307 H30T 109.5 . . ?
S104 C307 H30U 109.5 . . ?
H30S C307 H30U 109.5 . . ?
H30T C307 H30U 109.5 . . ?
S104 C308 H30V 109.5 . . ?
S104 C308 H30W 109.5 . . ?
H30V C308 H30W 109.5 . . ?
S104 C308 H30$ 109.5 . . ?
H30V C308 H30$ 109.5 . . ?
H30W C308 H30$ 109.5 . . ?
S105 C309 H1 109.5 . . ?
S105 C309 H30X 109.5 . . ?
H1 C309 H30X 109.5 . . ?
S105 C309 H2 109.5 . . ?
H1 C309 H2 109.5 . . ?
H30X C309 H2 109.5 . . ?
S105 C310 H31A 109.5 . . ?
S105 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
S105 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
S106 C311 H31D 109.5 . . ?
S106 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
S106 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
S106 C312 H31G 109.5 . . ?
S106 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
S106 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
S107 C313 H31J 109.5 . . ?
S107 C313 H31K 109.5 . . ?
H31J C313 H31K 109.5 . . ?
S107 C313 H31L 109.5 . . ?
H31J C313 H31L 109.5 . . ?
H31K C313 H31L 109.5 . . ?
S107 C314 H31M 109.5 . . ?
S107 C314 H31N 109.5 . . ?
H31M C314 H31N 109.5 . . ?
S107 C314 H31O 109.5 . . ?
H31M C314 H31O 109.5 . . ?
H31N C314 H31O 109.5 . . ?
S108 C315 H31P 109.5 . . ?
S108 C315 H31Q 109.5 . . ?
H31P C315 H31Q 109.5 . . ?
S108 C315 H31R 109.5 . . ?
H31P C315 H31R 109.5 . . ?
H31Q C315 H31R 109.5 . . ?
S108 C316 H31S 109.5 . . ?
S108 C316 H31T 109.5 . . ?
H31S C316 H31T 109.5 . . ?
S108 C316 H31U 109.5 . . ?
H31S C316 H31U 109.5 . . ?
H31T C316 H31U 109.5 . . ?
S109 C317 H31V 109.5 . . ?
S109 C317 H31W 109.5 . . ?
H31V C317 H31W 109.5 . . ?
S109 C317 H31$ 109.5 . . ?
H31V C317 H31$ 109.5 . . ?
H31W C317 H31$ 109.5 . . ?
S109 C318 H3 109.5 . . ?
S109 C318 H31Y 109.5 . . ?
H3 C318 H31Y 109.5 . . ?
S109 C318 H4 109.5 . . ?
H3 C318 H4 109.5 . . ?
H31Y C318 H4 109.5 . . ?
S110 C319 H5 109.5 . . ?
S110 C319 H6 109.5 . . ?
H5 C319 H6 109.5 . . ?
S110 C319 H7 109.5 . . ?
H5 C319 H7 109.5 . . ?
H6 C319 H7 109.5 . . ?
S110 C320 H32A 109.5 . . ?
S110 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
S110 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
S111 C321 H32G 109.5 . . ?
S111 C321 H32H 109.5 . . ?
H32G C321 H32H 109.5 . . ?
S111 C321 H32I 109.5 . . ?
H32G C321 H32I 109.5 . . ?
H32H C321 H32I 109.5 . . ?
S111 C322 H32D 109.5 . . ?
S111 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
S111 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
S112 C323 H32J 109.5 . . ?
S112 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
S112 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
S112 C324 H32M 109.5 . . ?
S112 C324 H32N 109.5 . . ?
H32M C324 H32N 109.5 . . ?
S112 C324 H32O 109.5 . . ?
H32M C324 H32O 109.5 . . ?
H32N C324 H32O 109.5 . . ?
S113 C325 H32P 109.5 . . ?
S113 C325 H32Q 109.5 . . ?
H32P C325 H32Q 109.5 . . ?
S113 C325 H32R 109.5 . . ?
H32P C325 H32R 109.5 . . ?
H32Q C325 H32R 109.5 . . ?
S113 C326 H32S 109.5 . . ?
S113 C326 H32T 109.5 . . ?
H32S C326 H32T 109.5 . . ?
S113 C326 H32U 109.5 . . ?
H32S C326 H32U 109.5 . . ?
H32T C326 H32U 109.5 . . ?
S114 C327 H32V 109.5 . . ?
S114 C327 H32W 109.5 . . ?
H32V C327 H32W 109.5 . . ?
S114 C327 H32$ 109.5 . . ?
H32V C327 H32$ 109.5 . . ?
H32W C327 H32$ 109.5 . . ?
S114 C328 H8 109.5 . . ?
S114 C328 H32Y 109.5 . . ?
H8 C328 H32Y 109.5 . . ?
S114 C328 H9 109.5 . . ?
H8 C328 H9 109.5 . . ?
H32Y C328 H9 109.5 . . ?
S202 C403 H40G 109.5 . . ?
S202 C403 H40H 109.5 . . ?
H40G C403 H40H 109.5 . . ?
S202 C403 H40I 109.5 . . ?
H40G C403 H40I 109.5 . . ?
H40H C403 H40I 109.5 . . ?
S202 C404 H40J 109.5 . . ?
S202 C404 H40K 109.5 . . ?
H40J C404 H40K 109.5 . . ?
S202 C404 H40L 109.5 . . ?
H40J C404 H40L 109.5 . . ?
H40K C404 H40L 109.5 . . ?
S203 C405 H40M 109.5 . . ?
S203 C405 H40N 109.5 . . ?
H40M C405 H40N 109.5 . . ?
S203 C405 H40O 109.5 . . ?
H40M C405 H40O 109.5 . . ?
H40N C405 H40O 109.5 . . ?
S203 C406 H40P 109.5 . . ?
S203 C406 H40Q 109.5 . . ?
H40P C406 H40Q 109.5 . . ?
S203 C406 H40R 109.5 . . ?
H40P C406 H40R 109.5 . . ?
H40Q C406 H40R 109.5 . . ?
S205 C409 H40S 109.5 . . ?
S205 C409 H40T 109.5 . . ?
H40S C409 H40T 109.5 . . ?
S205 C409 H40U 109.5 . . ?
H40S C409 H40U 109.5 . . ?
H40T C409 H40U 109.5 . . ?
S205 C410 H41A 109.5 . . ?
S205 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
S205 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?
S207 C413 H41D 109.5 . . ?
S207 C413 H41E 109.5 . . ?
H41D C413 H41E 109.5 . . ?
S207 C413 H41F 109.5 . . ?
H41D C413 H41F 109.5 . . ?
H41E C413 H41F 109.5 . . ?
S207 C414 H41G 109.5 . . ?
S207 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
S207 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
S208 C415 H41J 109.5 . . ?
S208 C415 H41K 109.5 . . ?
H41J C415 H41K 109.5 . . ?
S208 C415 H41L 109.5 . . ?
H41J C415 H41L 109.5 . . ?
H41K C415 H41L 109.5 . . ?
S208 C416 H41M 109.5 . . ?
S208 C416 H41N 109.5 . . ?
H41M C416 H41N 109.5 . . ?
S208 C416 H41O 109.5 . . ?
H41M C416 H41O 109.5 . . ?
H41N C416 H41O 109.5 . . ?
S209 C417 H41P 109.5 . . ?
S209 C417 H41Q 109.5 . . ?
H41P C417 H41Q 109.5 . . ?
S209 C417 H41R 109.5 . . ?
H41P C417 H41R 109.5 . . ?
H41Q C417 H41R 109.5 . . ?
S209 C418 H41S 109.5 . . ?
S209 C418 H41T 109.5 . . ?
H41S C418 H41T 109.5 . . ?
S209 C418 H41U 109.5 . . ?
H41S C418 H41U 109.5 . . ?
H41T C418 H41U 109.5 . . ?
S210 C419 H41V 109.5 . . ?
S210 C419 H41W 109.5 . . ?
H41V C419 H41W 109.5 . . ?
S210 C419 H41$ 109.5 . . ?
H41V C419 H41$ 109.5 . . ?
H41W C419 H41$ 109.5 . . ?
S210 C420 H13 109.5 . . ?
S210 C420 H14 109.5 . . ?
H13 C420 H14 109.5 . . ?
S210 C420 H15 109.5 . . ?
H13 C420 H15 109.5 . . ?
H14 C420 H15 109.5 . . ?
S212 C423 H42D 109.5 . . ?
S212 C423 H42E 109.5 . . ?
H42D C423 H42E 109.5 . . ?
S212 C423 H42F 109.5 . . ?
H42D C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
S212 C424 H42G 109.5 . . ?
S212 C424 H42H 109.5 . . ?
H42G C424 H42H 109.5 . . ?
S212 C424 H42I 109.5 . . ?
H42G C424 H42I 109.5 . . ?
H42H C424 H42I 109.5 . . ?
O214 S214 C428 114.6(4) . . ?
O214 S214 C427 108.6(3) . . ?
C428 S214 C427 101.3(2) . . ?
S214 C428 H42A 109.5 . . ?
S214 C428 H42B 109.5 . . ?
H42A C428 H42B 109.5 . . ?
S214 C428 H42C 109.5 . . ?
H42A C428 H42C 109.5 . . ?
H42B C428 H42C 109.5 . . ?
S214 C427 H42J 109.5 . . ?
S214 C427 H42K 109.5 . . ?
H42J C427 H42K 109.5 . . ?
S214 C427 H42L 109.5 . . ?
H42J C427 H42L 109.5 . . ?
H42K C427 H42L 109.5 . . ?
O8 C168 H16G 109.5 . . ?
O8 C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
O8 C168 H16I 109.5 . . ?
H16G C168 H16I 109.5 . . ?
H16H C168 H16I 109.5 . . ?
O8 C468 H46A 109.5 . . ?
O8 C468 H46B 109.5 . . ?
H46A C468 H46B 109.5 . . ?
O8 C468 H46C 109.5 . . ?
H46A C468 H46C 109.5 . . ?
H46B C468 H46C 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
C106 C101 C102 C103 -1.5(5) . . . . ?
C107 C101 C102 C103 171.8(3) . . . . ?
C101 C102 C103 C104 2.2(5) . . . . ?
C101 C102 C103 C134 -172.4(3) . . . . ?
C102 C103 C104 C105 0.1(5) . . . . ?
C134 C103 C104 C105 175.0(3) . . . . ?
C102 C103 C104 C166 -176.6(3) . . . . ?
C134 C103 C104 C166 -1.7(5) . . . . ?
C103 C104 C105 C106 -3.2(5) . . . . ?
C166 C104 C105 C106 173.6(3) . . . . ?
C104 C105 C106 C101 3.9(5) . . . . ?
C104 C105 C106 C137 -173.2(3) . . . . ?
C102 C101 C106 C105 -1.5(5) . . . . ?
C107 C101 C106 C105 -175.1(3) . . . . ?
C102 C101 C106 C137 175.5(3) . . . . ?
C107 C101 C106 C137 1.9(5) . . . . ?
C102 C101 C107 C112 -100.9(4) . . . . ?
C106 C101 C107 C112 72.5(4) . . . . ?
C102 C101 C107 C108 26.3(5) . . . . ?
C106 C101 C107 C108 -160.3(3) . . . . ?
C112 C107 C108 C109 -169.0(4) . . . . ?
C101 C107 C108 C109 69.4(5) . . . . ?
C115 C110 C111 C112 -1.4(5) . . . . ?
C116 C110 C111 C112 172.6(3) . . . . ?
C110 C111 C112 C113 1.5(5) . . . . ?
C110 C111 C112 C107 -171.9(3) . . . . ?
C101 C107 C112 C111 99.9(4) . . . . ?
C108 C107 C112 C111 -28.3(5) . . . . ?
C101 C107 C112 C113 -73.6(4) . . . . ?
C108 C107 C112 C113 158.2(3) . . . . ?
C111 C112 C113 C114 0.9(5) . . . . ?
C107 C112 C113 C114 174.6(3) . . . . ?
C111 C112 C113 C142 -174.4(3) . . . . ?
C107 C112 C113 C142 -0.7(5) . . . . ?
C112 C113 C114 C115 -3.5(5) . . . . ?
C142 C113 C114 C115 171.9(3) . . . . ?
C113 C114 C115 C110 3.6(5) . . . . ?
C113 C114 C115 C145 -174.1(3) . . . . ?
C111 C110 C115 C114 -1.1(5) . . . . ?
C116 C110 C115 C114 -175.5(3) . . . . ?
C111 C110 C115 C145 176.6(3) . . . . ?
C116 C110 C115 C145 2.3(5) . . . . ?
C111 C110 C116 C121 -101.3(4) . . . . ?
C115 C110 C116 C121 72.7(4) . . . . ?
C111 C110 C116 C117 26.7(5) . . . . ?
C115 C110 C116 C117 -159.3(3) . . . . ?
C110 C116 C117 C118 69.0(4) . . . . ?
C121 C116 C117 C118 -168.8(4) . . . . ?
C124 C119 C120 C121 -1.7(5) . . . . ?
C125 C119 C120 C121 173.2(3) . . . . ?
C119 C120 C121 C122 1.7(5) . . . . ?
C119 C120 C121 C116 -173.2(3) . . . . ?
C110 C116 C121 C120 101.3(4) . . . . ?
C117 C116 C121 C120 -26.9(5) . . . . ?
C110 C116 C121 C122 -73.6(4) . . . . ?
C117 C116 C121 C122 158.2(3) . . . . ?
C120 C121 C122 C123 1.0(5) . . . . ?
C116 C121 C122 C123 176.1(3) . . . . ?
C120 C121 C122 C150 -175.9(3) . . . . ?
C116 C121 C122 C150 -0.8(5) . . . . ?
C121 C122 C123 C124 -3.9(5) . . . . ?
C150 C122 C123 C124 173.1(3) . . . . ?
C122 C123 C124 C119 3.9(5) . . . . ?
C122 C123 C124 C153 -174.4(3) . . . . ?
C120 C119 C124 C123 -1.1(5) . . . . ?
C125 C119 C124 C123 -176.2(3) . . . . ?
C120 C119 C124 C153 177.2(3) . . . . ?
C125 C119 C124 C153 2.1(5) . . . . ?
C120 C119 C125 C130 -101.5(4) . . . . ?
C124 C119 C125 C130 73.4(4) . . . . ?
C120 C119 C125 C126 26.1(5) . . . . ?
C124 C119 C125 C126 -158.9(3) . . . . ?
C119 C125 C126 C127 171.2(3) . . . . ?
C130 C125 C126 C127 -67.8(4) . . . . ?
C133 C128 C129 C130 -0.8(5) . . . . ?
C134 C128 C129 C130 173.5(3) . . . . ?
C128 C129 C130 C131 1.8(5) . . . . ?
C128 C129 C130 C125 -170.9(3) . . . . ?
C119 C125 C130 C129 99.2(4) . . . . ?
C126 C125 C130 C129 -27.3(5) . . . . ?
C119 C125 C130 C131 -73.6(4) . . . . ?
C126 C125 C130 C131 159.9(3) . . . . ?
C129 C130 C131 C132 0.0(5) . . . . ?
C125 C130 C131 C132 173.0(3) . . . . ?
C129 C130 C131 C158 -175.2(3) . . . . ?
C125 C130 C131 C158 -2.2(5) . . . . ?
C130 C131 C132 C133 -2.8(5) . . . . ?
C158 C131 C132 C133 172.4(3) . . . . ?
C131 C132 C133 C128 3.9(5) . . . . ?
C131 C132 C133 C161 -172.9(3) . . . . ?
C129 C128 C133 C132 -2.0(5) . . . . ?
C134 C128 C133 C132 -176.5(3) . . . . ?
C129 C128 C133 C161 174.7(3) . . . . ?
C134 C128 C133 C161 0.1(5) . . . . ?
C129 C128 C134 C103 -101.2(4) . . . . ?
C133 C128 C134 C103 73.2(4) . . . . ?
C129 C128 C134 C135 25.4(5) . . . . ?
C133 C128 C134 C135 -160.3(3) . . . . ?
C102 C103 C134 C128 102.2(4) . . . . ?
C104 C103 C134 C128 -72.6(4) . . . . ?
C102 C103 C134 C135 -25.3(5) . . . . ?
C104 C103 C134 C135 160.0(3) . . . . ?
C128 C134 C135 C136 63.9(4) . . . . ?
C103 C134 C135 C136 -174.7(3) . . . . ?
C105 C106 C137 C142 131.0(4) . . . . ?
C101 C106 C137 C142 -46.0(5) . . . . ?
C105 C106 C137 C138 -43.8(5) . . . . ?
C101 C106 C137 C138 139.2(4) . . . . ?
C142 C137 C138 C139 -0.1(6) . . . . ?
C106 C137 C138 C139 175.0(4) . . . . ?
C143 O1 C139 C138 -0.4(7) . . . . ?
C143 O1 C139 C140 179.3(5) . . . . ?
C137 C138 C139 O1 179.2(4) . . . . ?
C137 C138 C139 C140 -0.5(7) . . . . ?
C144 O2 C140 C141 2.4(9) . . . . ?
C144 O2 C140 C139 -178.4(5) . . . . ?
O1 C139 C140 O2 1.9(7) . . . . ?
C138 C139 C140 O2 -178.4(5) . . . . ?
O1 C139 C140 C141 -178.9(5) . . . . ?
C138 C139 C140 C141 0.9(7) . . . . ?
O2 C140 C141 C142 178.6(5) . . . . ?
C139 C140 C141 C142 -0.6(7) . . . . ?
C138 C137 C142 C141 0.4(6) . . . . ?
C106 C137 C142 C141 -174.4(4) . . . . ?
C138 C137 C142 C113 174.2(4) . . . . ?
C106 C137 C142 C113 -0.6(6) . . . . ?
C140 C141 C142 C137 -0.1(7) . . . . ?
C140 C141 C142 C113 -174.0(4) . . . . ?
C114 C113 C142 C137 -129.1(4) . . . . ?
C112 C113 C142 C137 46.2(5) . . . . ?
C114 C113 C142 C141 44.7(5) . . . . ?
C112 C113 C142 C141 -140.1(4) . . . . ?
C114 C115 C145 C146 -47.1(5) . . . . ?
C110 C115 C145 C146 135.1(4) . . . . ?
C114 C115 C145 C150 129.5(4) . . . . ?
C110 C115 C145 C150 -48.2(5) . . . . ?
C150 C145 C146 C147 0.6(5) . . . . ?
C115 C145 C146 C147 177.4(3) . . . . ?
C151 O3 C147 C146 -2.8(6) . . . . ?
C151 O3 C147 C148 178.4(4) . . . . ?
C145 C146 C147 O3 178.5(4) . . . . ?
C145 C146 C147 C148 -2.7(6) . . . . ?
C152 O4 C148 C149 4.8(6) . . . . ?
C152 O4 C148 C147 -174.1(4) . . . . ?
O3 C147 C148 O4 0.3(5) . . . . ?
C146 C147 C148 O4 -178.5(4) . . . . ?
O3 C147 C148 C149 -178.7(4) . . . . ?
C146 C147 C148 C149 2.5(6) . . . . ?
O4 C148 C149 C150 -179.0(4) . . . . ?
C147 C148 C149 C150 -0.1(6) . . . . ?
C146 C145 C150 C149 1.8(5) . . . . ?
C115 C145 C150 C149 -174.8(3) . . . . ?
C146 C145 C150 C122 178.7(3) . . . . ?
C115 C145 C150 C122 2.1(5) . . . . ?
C148 C149 C150 C145 -2.0(5) . . . . ?
C148 C149 C150 C122 -179.0(3) . . . . ?
C123 C122 C150 C145 -132.4(4) . . . . ?
C121 C122 C150 C145 44.5(5) . . . . ?
C123 C122 C150 C149 44.5(5) . . . . ?
C121 C122 C150 C149 -138.6(3) . . . . ?
C123 C124 C153 C154 -44.8(4) . . . . ?
C119 C124 C153 C154 136.9(3) . . . . ?
C123 C124 C153 C158 132.1(3) . . . . ?
C119 C124 C153 C158 -46.2(5) . . . . ?
C158 C153 C154 C155 1.4(5) . . . . ?
C124 C153 C154 C155 178.4(3) . . . . ?
C159 O5 C155 C154 -9.5(5) . . . . ?
C159 O5 C155 C156 169.3(3) . . . . ?
C153 C154 C155 O5 178.7(3) . . . . ?
C153 C154 C155 C156 0.0(5) . . . . ?
C160 O6 C156 C157 10.2(5) . . . . ?
C160 O6 C156 C155 -170.0(3) . . . . ?
O5 C155 C156 O6 -0.7(4) . . . . ?
C154 C155 C156 O6 178.2(3) . . . . ?
O5 C155 C156 C157 179.2(3) . . . . ?
C154 C155 C156 C157 -1.9(5) . . . . ?
O6 C156 C157 C158 -177.7(3) . . . . ?
C155 C156 C157 C158 2.5(5) . . . . ?
C154 C153 C158 C157 -0.9(5) . . . . ?
C124 C153 C158 C157 -177.7(3) . . . . ?
C154 C153 C158 C131 175.4(3) . . . . ?
C124 C153 C158 C131 -1.5(5) . . . . ?
C156 C157 C158 C153 -1.1(5) . . . . ?
C156 C157 C158 C131 -177.5(3) . . . . ?
C132 C131 C158 C153 -126.8(3) . . . . ?
C130 C131 C158 C153 48.4(4) . . . . ?
C132 C131 C158 C157 49.5(4) . . . . ?
C130 C131 C158 C157 -135.4(3) . . . . ?
C132 C133 C161 C162 -41.9(4) . . . . ?
C128 C133 C161 C162 141.5(3) . . . . ?
C132 C133 C161 C166 133.8(3) . . . . ?
C128 C133 C161 C166 -42.8(5) . . . . ?
C166 C161 C162 C163 1.0(5) . . . . ?
C133 C161 C162 C163 176.9(3) . . . . ?
C167 O7 C163 C162 -7.4(5) . . . . ?
C167 O7 C163 C164 172.7(3) . . . . ?
C161 C162 C163 O7 -177.9(3) . . . . ?
C161 C162 C163 C164 2.0(5) . . . . ?
C468 O8 C164 C165 -12.1(9) . . . . ?
C168 O8 C164 C165 19.0(8) . . . . ?
C468 O8 C164 C163 167.5(7) . . . . ?
C168 O8 C164 C163 -161.5(7) . . . . ?
O7 C163 C164 O8 -2.8(5) . . . . ?
C162 C163 C164 O8 177.3(3) . . . . ?
O7 C163 C164 C165 176.8(3) . . . . ?
C162 C163 C164 C165 -3.1(6) . . . . ?
O8 C164 C165 C166 -179.1(4) . . . . ?
C163 C164 C165 C166 1.3(6) . . . . ?
C162 C161 C166 C165 -2.8(5) . . . . ?
C133 C161 C166 C165 -178.5(3) . . . . ?
C162 C161 C166 C104 172.7(3) . . . . ?
C133 C161 C166 C104 -3.0(5) . . . . ?
C164 C165 C166 C161 1.7(5) . . . . ?
C164 C165 C166 C104 -174.1(3) . . . . ?
C105 C104 C166 C161 -128.9(4) . . . . ?
C103 C104 C166 C161 47.7(5) . . . . ?
C105 C104 C166 C165 46.7(5) . . . . ?
C103 C104 C166 C165 -136.7(4) . . . . ?
C206 C201 C202 C203 2.2(5) . . . . ?
C234 C201 C202 C203 176.7(3) . . . . ?
C206 C201 C202 C261 -175.8(3) . . . . ?
C234 C201 C202 C261 -1.2(5) . . . . ?
C201 C202 C203 C204 -4.5(5) . . . . ?
C261 C202 C203 C204 173.4(3) . . . . ?
C202 C203 C204 C205 3.6(5) . . . . ?
C202 C203 C204 C237 -171.4(3) . . . . ?
C203 C204 C205 C206 -0.3(5) . . . . ?
C237 C204 C205 C206 174.5(3) . . . . ?
C203 C204 C205 C207 -173.2(3) . . . . ?
C237 C204 C205 C207 1.6(5) . . . . ?
C202 C201 C206 C205 1.0(5) . . . . ?
C234 C201 C206 C205 -173.3(3) . . . . ?
C204 C205 C206 C201 -1.9(5) . . . . ?
C207 C205 C206 C201 170.7(3) . . . . ?
C206 C205 C207 C212 -100.1(3) . . . . ?
C204 C205 C207 C212 72.6(4) . . . . ?
C206 C205 C207 C208 25.6(5) . . . . ?
C204 C205 C207 C208 -161.8(3) . . . . ?
C205 C207 C208 C209 67.3(4) . . . . ?
C212 C207 C208 C209 -172.5(3) . . . . ?
C215 C210 C211 C212 -1.7(5) . . . . ?
C216 C210 C211 C212 172.7(3) . . . . ?
C210 C211 C212 C213 1.4(5) . . . . ?
C210 C211 C212 C207 -173.2(3) . . . . ?
C205 C207 C212 C211 103.1(3) . . . . ?
C208 C207 C212 C211 -23.6(4) . . . . ?
C205 C207 C212 C213 -71.5(4) . . . . ?
C208 C207 C212 C213 161.8(3) . . . . ?
C211 C212 C213 C214 0.8(5) . . . . ?
C207 C212 C213 C214 175.5(3) . . . . ?
C211 C212 C213 C242 -176.6(3) . . . . ?
C207 C212 C213 C242 -1.9(5) . . . . ?
C212 C213 C214 C215 -2.8(5) . . . . ?
C242 C213 C214 C215 174.7(3) . . . . ?
C213 C214 C215 C210 2.6(5) . . . . ?
C213 C214 C215 C245 -173.7(3) . . . . ?
C211 C210 C215 C214 -0.3(5) . . . . ?
C216 C210 C215 C214 -174.9(3) . . . . ?
C211 C210 C215 C245 176.0(3) . . . . ?
C216 C210 C215 C245 1.3(5) . . . . ?
C211 C210 C216 C221 -101.1(3) . . . . ?
C215 C210 C216 C221 73.3(4) . . . . ?
C211 C210 C216 C217 26.5(4) . . . . ?
C215 C210 C216 C217 -159.1(3) . . . . ?
C221 C216 C217 C218 -171.4(3) . . . . ?
C210 C216 C217 C218 66.9(4) . . . . ?
C224 C219 C220 C221 -2.6(5) . . . . ?
C225 C219 C220 C221 171.5(3) . . . . ?
C219 C220 C221 C222 1.6(5) . . . . ?
C219 C220 C221 C216 -173.0(3) . . . . ?
C210 C216 C221 C220 100.9(3) . . . . ?
C217 C216 C221 C220 -26.7(4) . . . . ?
C210 C216 C221 C222 -73.8(4) . . . . ?
C217 C216 C221 C222 158.6(3) . . . . ?
C220 C221 C222 C223 2.3(5) . . . . ?
C216 C221 C222 C223 177.1(3) . . . . ?
C220 C221 C222 C250 -174.7(3) . . . . ?
C216 C221 C222 C250 0.1(5) . . . . ?
C221 C222 C223 C224 -5.5(5) . . . . ?
C250 C222 C223 C224 171.6(3) . . . . ?
C222 C223 C224 C219 4.6(5) . . . . ?
C222 C223 C224 C253 -172.7(3) . . . . ?
C220 C219 C224 C223 -0.5(5) . . . . ?
C225 C219 C224 C223 -174.9(3) . . . . ?
C220 C219 C224 C253 176.7(3) . . . . ?
C225 C219 C224 C253 2.3(4) . . . . ?
C220 C219 C225 C230 -100.4(3) . . . . ?
C224 C219 C225 C230 73.7(3) . . . . ?
C220 C219 C225 C226 27.4(4) . . . . ?
C224 C219 C225 C226 -158.5(3) . . . . ?
C219 C225 C226 C227 171.3(3) . . . . ?
C230 C225 C226 C227 -67.6(4) . . . . ?
C233 C228 C229 C230 -0.7(5) . . . . ?
C234 C228 C229 C230 173.8(3) . . . . ?
C228 C229 C230 C231 1.6(5) . . . . ?
C228 C229 C230 C225 -172.2(3) . . . . ?
C219 C225 C230 C229 100.5(3) . . . . ?
C226 C225 C230 C229 -26.1(4) . . . . ?
C219 C225 C230 C231 -73.3(3) . . . . ?
C226 C225 C230 C231 160.1(3) . . . . ?
C229 C230 C231 C232 0.3(5) . . . . ?
C225 C230 C231 C232 174.3(3) . . . . ?
C229 C230 C231 C258 -176.6(3) . . . . ?
C225 C230 C231 C258 -2.6(4) . . . . ?
C230 C231 C232 C233 -3.1(5) . . . . ?
C258 C231 C232 C233 173.8(3) . . . . ?
C231 C232 C233 C228 4.0(5) . . . . ?
C231 C232 C233 C266 -174.1(3) . . . . ?
C229 C228 C233 C232 -2.1(5) . . . . ?
C234 C228 C233 C232 -176.8(3) . . . . ?
C229 C228 C233 C266 176.1(3) . . . . ?
C234 C228 C233 C266 1.4(5) . . . . ?
C229 C228 C234 C201 -101.7(3) . . . . ?
C233 C228 C234 C201 72.9(4) . . . . ?
C229 C228 C234 C235 25.0(4) . . . . ?
C233 C228 C234 C235 -160.5(3) . . . . ?
C206 C201 C234 C228 100.8(3) . . . . ?
C202 C201 C234 C228 -73.5(4) . . . . ?
C206 C201 C234 C235 -26.8(4) . . . . ?
C202 C201 C234 C235 158.9(3) . . . . ?
C228 C234 C235 C236 65.9(4) . . . . ?
C201 C234 C235 C236 -172.8(3) . . . . ?
C203 C204 C237 C242 126.2(4) . . . . ?
C205 C204 C237 C242 -48.7(5) . . . . ?
C203 C204 C237 C238 -47.8(5) . . . . ?
C205 C204 C237 C238 137.4(3) . . . . ?
C242 C237 C238 C239 -0.8(5) . . . . ?
C204 C237 C238 C239 173.3(3) . . . . ?
C243 O11 C239 C238 0.0(6) . . . . ?
C243 O11 C239 C240 -179.8(4) . . . . ?
C237 C238 C239 O11 -179.9(4) . . . . ?
C237 C238 C239 C240 -0.1(6) . . . . ?
C244 O12 C240 C241 -6.4(6) . . . . ?
C244 O12 C240 C239 174.5(4) . . . . ?
O11 C239 C240 O12 -0.7(5) . . . . ?
C238 C239 C240 O12 179.6(3) . . . . ?
O11 C239 C240 C241 -179.8(3) . . . . ?
C238 C239 C240 C241 0.4(6) . . . . ?
O12 C240 C241 C242 -178.9(3) . . . . ?
C239 C240 C241 C242 0.2(6) . . . . ?
C238 C237 C242 C241 1.3(5) . . . . ?
C204 C237 C242 C241 -172.6(3) . . . . ?
C238 C237 C242 C213 177.6(3) . . . . ?
C204 C237 C242 C213 3.6(5) . . . . ?
C240 C241 C242 C237 -1.1(5) . . . . ?
C240 C241 C242 C213 -177.5(3) . . . . ?
C214 C213 C242 C237 -133.4(4) . . . . ?
C212 C213 C242 C237 44.0(5) . . . . ?
C214 C213 C242 C241 42.9(5) . . . . ?
C212 C213 C242 C241 -139.7(3) . . . . ?
C214 C215 C245 C250 129.6(3) . . . . ?
C210 C215 C245 C250 -46.7(5) . . . . ?
C214 C215 C245 C246 -45.6(4) . . . . ?
C210 C215 C245 C246 138.2(3) . . . . ?
C250 C245 C246 C247 -0.7(5) . . . . ?
C215 C245 C246 C247 174.6(3) . . . . ?
C251 O13 C247 C246 -5.4(5) . . . . ?
C251 O13 C247 C248 175.1(4) . . . . ?
C245 C246 C247 O13 179.6(3) . . . . ?
C245 C246 C247 C248 -1.0(5) . . . . ?
C252 O14 C248 C249 11.2(6) . . . . ?
C252 O14 C248 C247 -169.2(4) . . . . ?
O13 C247 C248 O14 2.0(5) . . . . ?
C246 C247 C248 O14 -177.5(3) . . . . ?
O13 C247 C248 C249 -178.5(3) . . . . ?
C246 C247 C248 C249 2.0(5) . . . . ?
O14 C248 C249 C250 178.1(3) . . . . ?
C247 C248 C249 C250 -1.4(5) . . . . ?
C246 C245 C250 C249 1.3(5) . . . . ?
C215 C245 C250 C249 -173.8(3) . . . . ?
C246 C245 C250 C222 176.7(3) . . . . ?
C215 C245 C250 C222 1.6(5) . . . . ?
C248 C249 C250 C245 -0.3(5) . . . . ?
C248 C249 C250 C222 -175.9(3) . . . . ?
C223 C222 C250 C245 -132.9(3) . . . . ?
C221 C222 C250 C245 44.0(5) . . . . ?
C223 C222 C250 C249 42.5(4) . . . . ?
C221 C222 C250 C249 -140.5(3) . . . . ?
C223 C224 C253 C254 -47.7(4) . . . . ?
C219 C224 C253 C254 135.1(3) . . . . ?
C223 C224 C253 C258 128.8(3) . . . . ?
C219 C224 C253 C258 -48.4(4) . . . . ?
C258 C253 C254 C255 0.7(5) . . . . ?
C224 C253 C254 C255 177.2(3) . . . . ?
C259 O15 C255 C254 -14.5(5) . . . . ?
C259 O15 C255 C256 165.7(3) . . . . ?
C253 C254 C255 O15 177.9(3) . . . . ?
C253 C254 C255 C256 -2.3(5) . . . . ?
C260 O16 C256 C257 12.5(5) . . . . ?
C260 O16 C256 C255 -166.9(3) . . . . ?
O15 C255 C256 O16 1.2(4) . . . . ?
C254 C255 C256 O16 -178.6(3) . . . . ?
O15 C255 C256 C257 -178.1(3) . . . . ?
C254 C255 C256 C257 2.0(5) . . . . ?
O16 C256 C257 C258 -179.4(3) . . . . ?
C255 C256 C257 C258 -0.1(5) . . . . ?
C256 C257 C258 C253 -1.5(5) . . . . ?
C256 C257 C258 C231 -178.1(3) . . . . ?
C254 C253 C258 C257 1.2(4) . . . . ?
C224 C253 C258 C257 -175.2(3) . . . . ?
C254 C253 C258 C231 177.7(3) . . . . ?
C224 C253 C258 C231 1.2(5) . . . . ?
C232 C231 C258 C257 46.3(4) . . . . ?
C230 C231 C258 C257 -136.9(3) . . . . ?
C232 C231 C258 C253 -130.1(3) . . . . ?
C230 C231 C258 C253 46.7(4) . . . . ?
C203 C202 C261 C266 -130.1(3) . . . . ?
C201 C202 C261 C266 47.8(5) . . . . ?
C203 C202 C261 C262 46.4(5) . . . . ?
C201 C202 C261 C262 -135.6(3) . . . . ?
C266 C261 C262 C263 -0.4(5) . . . . ?
C202 C261 C262 C263 -177.1(3) . . . . ?
C261 C262 C263 O18 -177.2(3) . . . . ?
C261 C262 C263 C264 1.4(5) . . . . ?
C267 O18 C263 C262 -5.4(6) . . . . ?
C267 O18 C263 C264 175.9(4) . . . . ?
C268 O17 C264 C265 -0.7(6) . . . . ?
C268 O17 C264 C263 178.2(3) . . . . ?
C262 C263 C264 O17 -179.6(3) . . . . ?
O18 C263 C264 O17 -0.9(5) . . . . ?
C262 C263 C264 C265 -0.6(5) . . . . ?
O18 C263 C264 C265 178.1(3) . . . . ?
O17 C264 C265 C266 177.8(3) . . . . ?
C263 C264 C265 C266 -1.1(5) . . . . ?
C262 C261 C266 C265 -1.3(5) . . . . ?
C202 C261 C266 C265 175.2(3) . . . . ?
C262 C261 C266 C233 -179.3(3) . . . . ?
C202 C261 C266 C233 -2.9(5) . . . . ?
C264 C265 C266 C261 2.0(5) . . . . ?
C264 C265 C266 C233 -179.8(3) . . . . ?
C232 C233 C266 C261 133.8(3) . . . . ?
C228 C233 C266 C261 -44.3(5) . . . . ?
C232 C233 C266 C265 -44.3(4) . . . . ?
C228 C233 C266 C265 137.6(3) . . . . ?






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, dimethylsulfoxide'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-DCM
_database_code_depnum_ccdc_archive 'CCDC 1826431'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_block_code                ntl1773_JNS_591
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1⁴,7⁴:1⁶,3⁶:3⁴,5⁶:5⁴,7⁶-Tetrakis(4,5-dimethoxy[1,2]benzeno)-2,4,6,8-tetraethyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C68 H64 O8), 2(C H2 Cl2)'
_chemical_formula_sum            'C138 H132 Cl4 O16'
_chemical_formula_weight         2188.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7109(5)
_cell_length_b                   19.3230(7)
_cell_length_c                   21.2976(7)
_cell_angle_alpha                78.212(3)
_cell_angle_beta                 65.437(3)
_cell_angle_gamma                66.098(3)
_cell_volume                     6054.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    14377
_cell_measurement_theta_min      4.338
_cell_measurement_theta_max      74.592
_exptl_crystal_preparation       
;
Crystals were grown by diffusion of methanol into a dichloromethane solution 
at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.398
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2014)
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            45912
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.461
_diffrn_reflns_theta_max         74.847
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24089
_reflns_number_gt                18185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
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 -0.108 0.246 0.250 328 106 ' 5(CH3OH), H2O'
2 -0.107 0.754 0.750 329 106 ' 5(CH3OH), H2O'
3 0.036 0.729 0.250 7 0 ' '
4 0.065 0.048 0.480 13 1 ' '
5 0.935 0.952 0.520 13 1 ' '
6 0.964 0.271 0.750 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.9 (CCDC, 2016)'
_computing_publication_material  'enCIFer 1.6 (CCDC, 2016)'
_refine_special_details          
;Two dichloromethane molcules were modelled over two sites with the use of 
geometric (EXYZ, SADI)and ADP (EADP) constraints/restraints. A region of 
disordered solvent could not be adequately modelled and so the PLATON 
Squeeze function was used.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+5.4515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24089
_refine_ls_number_parameters     1499
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.062
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.31818(6) 0.83365(6) 0.24270(5) 0.0411(2) Uani 0.79 1 d D . P A 1
Cl1' Cl 0.4037(3) 0.7421(3) 0.1667(2) 0.0535(10) Uani 0.21 1 d D . P B 2
Cl2 Cl 0.40531(6) 0.66997(6) 0.25118(5) 0.0446(2) Uani 0.79 1 d D . P A 1
Cl2' Cl 0.3295(3) 0.7466(3) 0.3164(2) 0.0588(11) Uani 0.21 1 d D . P B 2
Cl3 Cl 0.20269(6) 0.19901(5) 0.68347(5) 0.0374(2) Uani 0.79 1 d D . P C 1
Cl3' Cl 0.1270(4) 0.3112(3) 0.7001(3) 0.0704(13) Uani 0.21 1 d D . P D 2
Cl4 Cl 0.08421(6) 0.30143(7) 0.79609(5) 0.0454(2) Uani 0.79 1 d D . P C 1
Cl4' Cl 0.1490(4) 0.1921(3) 0.8061(3) 0.0684(13) Uani 0.21 1 d D . P D 2
O1 O 0.60147(13) 0.35753(13) 0.20609(11) 0.0392(5) Uani 1 1 d . . . . .
O2 O 0.53971(13) 0.36507(13) 0.33882(10) 0.0380(5) Uani 1 1 d . . . . .
O3 O 0.24208(15) 0.70416(12) 0.60812(10) 0.0373(5) Uani 1 1 d . . . . .
O4 O 0.17244(16) 0.84954(13) 0.59427(11) 0.0418(5) Uani 1 1 d . . . . .
O5 O 0.1796(2) 1.14118(15) 0.28200(13) 0.0537(6) Uani 1 1 d . . . . .
O6 O 0.2466(2) 1.13522(18) 0.15017(13) 0.0651(8) Uani 1 1 d . . . . .
O7 O 0.54484(15) 0.80565(15) -0.11081(13) 0.0556(7) Uani 1 1 d . . . . .
O8 O 0.61304(13) 0.66125(14) -0.09335(12) 0.0466(6) Uani 1 1 d . . . . .
O11 O -0.14546(12) 0.54784(12) 0.95740(10) 0.0342(4) Uani 1 1 d . . . . .
O12 O -0.13913(12) 0.43531(13) 1.04731(10) 0.0348(5) Uani 1 1 d . . . . .
O13 O 0.08480(15) -0.00748(15) 1.02248(12) 0.0456(6) Uani 1 1 d . . . . .
O14 O 0.18536(16) -0.09873(14) 0.92190(13) 0.0485(6) Uani 1 1 d . . . . .
O15 O 0.35773(13) -0.05237(12) 0.53852(11) 0.0354(4) Uani 1 1 d . . . . .
O16 O 0.36282(13) 0.05388(12) 0.44269(11) 0.0354(5) Uani 1 1 d . . . . .
O17 O 0.12351(14) 0.48070(12) 0.47187(11) 0.0385(5) Uani 1 1 d . . . . .
O18 O 0.03433(13) 0.58150(12) 0.56556(11) 0.0356(5) Uani 1 1 d . . . . .
C1 C 0.23991(17) 0.57067(15) 0.20114(12) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.19943(16) 0.62209(15) 0.15792(13) 0.0250(5) Uani 1 1 d . . . . .
H2 H 0.1393 0.6305 0.1666 0.030 Uiso 1 1 calc R U . . .
C3 C 0.24364(17) 0.66157(15) 0.10257(13) 0.0245(5) Uani 1 1 d . . . . .
C4 C 0.33354(17) 0.64850(15) 0.08848(13) 0.0251(5) Uani 1 1 d . . . . .
C5 C 0.37482(17) 0.59459(15) 0.13007(13) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.4360 0.5838 0.1196 0.031 Uiso 1 1 calc R U . . .
C6 C 0.32996(17) 0.55589(15) 0.18636(13) 0.0248(5) Uani 1 1 d . . . . .
C7 C 0.37756(17) 0.50332(15) 0.23085(13) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.46398(17) 0.45264(17) 0.19793(14) 0.0293(6) Uani 1 1 d . . . . .
H8 H 0.4868 0.4492 0.1492 0.035 Uiso 1 1 calc R U . . .
C9 C 0.51667(18) 0.40765(17) 0.23460(14) 0.0316(6) Uani 1 1 d . . . . .
C10 C 0.48252(18) 0.41251(17) 0.30706(15) 0.0306(6) Uani 1 1 d . . . . .
C11 C 0.39744(17) 0.46184(16) 0.33970(13) 0.0278(5) Uani 1 1 d . . . . .
H11 H 0.3747 0.4648 0.3885 0.033 Uiso 1 1 calc R U . . .
C12 C 0.34336(16) 0.50795(15) 0.30274(13) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.25435(16) 0.56435(15) 0.34036(12) 0.0238(5) Uani 1 1 d . . . . .
C14 C 0.24437(17) 0.60777(16) 0.39027(13) 0.0251(5) Uani 1 1 d . . . . .
H14 H 0.2939 0.5977 0.4024 0.030 Uiso 1 1 calc R U . . .
C15 C 0.16460(17) 0.66526(15) 0.42299(12) 0.0241(5) Uani 1 1 d . . . . .
C16 C 0.09018(16) 0.67750(15) 0.40754(12) 0.0240(5) Uani 1 1 d . . . . .
C17 C 0.09919(17) 0.63279(16) 0.35926(13) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.0485 0.6404 0.3497 0.030 Uiso 1 1 calc R U . . .
C18 C 0.17975(16) 0.57752(15) 0.32470(12) 0.0233(5) Uani 1 1 d . . . . .
C19 C 0.15986(16) 0.71646(16) 0.46952(13) 0.0254(5) Uani 1 1 d . . . . .
C20 C 0.20019(17) 0.68444(16) 0.51885(13) 0.0271(5) Uani 1 1 d . . . . .
H20 H 0.2253 0.6309 0.5242 0.033 Uiso 1 1 calc R U . . .
C21 C 0.20372(18) 0.72990(17) 0.55960(13) 0.0295(6) Uani 1 1 d . . . . .
C22 C 0.16624(19) 0.80906(17) 0.55194(14) 0.0305(6) Uani 1 1 d . . . . .
C23 C 0.12605(18) 0.84071(17) 0.50441(13) 0.0296(6) Uani 1 1 d . . . . .
H23 H 0.1004 0.8943 0.4997 0.036 Uiso 1 1 calc R U . . .
C24 C 0.12207(17) 0.79539(16) 0.46253(13) 0.0267(5) Uani 1 1 d . . . . .
C25 C 0.08310(16) 0.83462(15) 0.40892(13) 0.0259(5) Uani 1 1 d . . . . .
C26 C 0.10923(17) 0.89251(16) 0.36704(13) 0.0283(5) Uani 1 1 d . . . . .
H26 H 0.1462 0.9097 0.3768 0.034 Uiso 1 1 calc R U . . .
C27 C 0.08317(17) 0.92660(16) 0.31084(13) 0.0274(5) Uani 1 1 d . . . . .
C28 C 0.02591(16) 0.90257(15) 0.29812(13) 0.0261(5) Uani 1 1 d . . . . .
C29 C -0.00295(16) 0.84667(15) 0.34171(13) 0.0255(5) Uani 1 1 d . . . . .
H29 H -0.0433 0.8318 0.3339 0.031 Uiso 1 1 calc R U . . .
C30 C 0.02503(16) 0.81145(15) 0.39653(13) 0.0250(5) Uani 1 1 d . . . . .
C31 C 0.12094(19) 0.98279(17) 0.26496(15) 0.0306(6) Uani 1 1 d . . . . .
C32 C 0.1274(2) 1.03739(18) 0.29554(16) 0.0360(6) Uani 1 1 d . . . . .
H32 H 0.1017 1.0404 0.3444 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1699(3) 1.0863(2) 0.25663(17) 0.0428(7) Uani 1 1 d . . . . .
C34 C 0.2073(3) 1.0839(2) 0.18423(17) 0.0467(8) Uani 1 1 d . . . . .
C35 C 0.2006(2) 1.03085(19) 0.15327(16) 0.0386(7) Uani 1 1 d . . . . .
H35 H 0.2247 1.0295 0.1043 0.046 Uiso 1 1 calc R U . . .
C36 C 0.15904(19) 0.97917(17) 0.19265(14) 0.0303(6) Uani 1 1 d . . . . .
C37 C 0.16383(18) 0.91839(16) 0.15622(13) 0.0272(5) Uani 1 1 d . . . . .
C38 C 0.24392(17) 0.88001(16) 0.10499(13) 0.0275(5) Uani 1 1 d . . . . .
H38 H 0.2925 0.8966 0.0911 0.033 Uiso 1 1 calc R U . . .
C39 C 0.25524(17) 0.81777(16) 0.07335(13) 0.0260(5) Uani 1 1 d . . . . .
C40 C 0.18213(16) 0.79605(15) 0.09113(12) 0.0238(5) Uani 1 1 d . . . . .
C41 C 0.10140(16) 0.83554(15) 0.14101(13) 0.0246(5) Uani 1 1 d . . . . .
H41 H 0.0516 0.8212 0.1527 0.030 Uiso 1 1 calc R U . . .
C42 C 0.09145(16) 0.89567(15) 0.17444(13) 0.0246(5) Uani 1 1 d . . . . .
C43 C 0.34583(17) 0.77284(17) 0.02624(13) 0.0288(6) Uani 1 1 d . . . . .
C44 C 0.39914(19) 0.81126(19) -0.02303(15) 0.0360(6) Uani 1 1 d . . . . .
H44 H 0.3740 0.8646 -0.0296 0.043 Uiso 1 1 calc R U . . .
C45 C 0.4876(2) 0.7732(2) -0.06232(16) 0.0399(7) Uani 1 1 d . . . . .
C46 C 0.52438(18) 0.69412(19) -0.05277(15) 0.0367(7) Uani 1 1 d . . . . .
C47 C 0.47274(18) 0.65516(18) -0.00597(14) 0.0322(6) Uani 1 1 d . . . . .
H47 H 0.4981 0.6016 -0.0008 0.039 Uiso 1 1 calc R U . . .
C48 C 0.38240(17) 0.69344(17) 0.03469(13) 0.0283(6) Uani 1 1 d . . . . .
C49 C 0.18896(16) 0.53504(15) 0.26723(13) 0.0246(5) Uani 1 1 d . . . . .
H49 H 0.2279 0.4811 0.2713 0.030 Uiso 1 1 calc R U . . .
C50 C 0.10052(17) 0.53533(16) 0.27139(13) 0.0260(5) Uani 1 1 d . . . . .
H50A H 0.0683 0.5194 0.3189 0.031 Uiso 1 1 calc R U . . .
H50B H 0.0637 0.5877 0.2620 0.031 Uiso 1 1 calc R U . . .
C51 C 0.11186(18) 0.48316(17) 0.22067(14) 0.0310(6) Uani 1 1 d . . . . .
H51A H 0.1363 0.5026 0.1733 0.046 Uiso 1 1 calc R U . . .
H51B H 0.0539 0.4812 0.2292 0.046 Uiso 1 1 calc R U . . .
H51C H 0.1526 0.4321 0.2269 0.046 Uiso 1 1 calc R U . . .
C52 C 0.00434(16) 0.74341(16) 0.43828(13) 0.0256(5) Uani 1 1 d . . . . .
H52 H -0.0036 0.7475 0.4869 0.031 Uiso 1 1 calc R U . . .
C53 C -0.07861(17) 0.73443(17) 0.44066(14) 0.0289(6) Uani 1 1 d . . . . .
H53A H -0.0758 0.7367 0.3929 0.035 Uiso 1 1 calc R U . . .
H53B H -0.0795 0.6840 0.4619 0.035 Uiso 1 1 calc R U . . .
C54 C -0.16406(18) 0.7954(2) 0.48167(16) 0.0392(7) Uani 1 1 d . . . . .
H54A H -0.1683 0.7921 0.5295 0.059 Uiso 1 1 calc R U . . .
H54B H -0.2153 0.7879 0.4811 0.059 Uiso 1 1 calc R U . . .
H54C H -0.1636 0.8454 0.4608 0.059 Uiso 1 1 calc R U . . .
C55 C 0.00545(17) 0.93413(16) 0.23306(13) 0.0258(5) Uani 1 1 d . . . . .
H55 H -0.0044 0.9894 0.2284 0.031 Uiso 1 1 calc R U . . .
C56 C -0.07743(17) 0.92680(17) 0.23277(14) 0.0288(6) Uani 1 1 d . . . . .
H56A H -0.0799 0.9416 0.1861 0.035 Uiso 1 1 calc R U . . .
H56B H -0.0727 0.8732 0.2428 0.035 Uiso 1 1 calc R U . . .
C57 C -0.16287(18) 0.97583(18) 0.28550(16) 0.0357(6) Uani 1 1 d . . . . .
H57A H -0.1632 0.9583 0.3321 0.054 Uiso 1 1 calc R U . . .
H57B H -0.2140 0.9722 0.2811 0.054 Uiso 1 1 calc R U . . .
H57C H -0.1664 1.0286 0.2773 0.054 Uiso 1 1 calc R U . . .
C58 C 0.19601(17) 0.72452(16) 0.06170(13) 0.0259(5) Uani 1 1 d . . . . .
H58 H 0.2387 0.7228 0.0127 0.031 Uiso 1 1 calc R U . . .
C59 C 0.11282(18) 0.71862(16) 0.06146(14) 0.0289(6) Uani 1 1 d . . . . .
H59A H 0.1282 0.6683 0.0454 0.035 Uiso 1 1 calc R U . . .
H59B H 0.0681 0.7228 0.1092 0.035 Uiso 1 1 calc R U . . .
C60 C 0.0729(2) 0.77993(18) 0.01506(15) 0.0346(6) Uani 1 1 d . . . . .
H60A H 0.0586 0.8298 0.0303 0.052 Uiso 1 1 calc R U . . .
H60B H 0.0185 0.7754 0.0177 0.052 Uiso 1 1 calc R U . . .
H60C H 0.1158 0.7741 -0.0327 0.052 Uiso 1 1 calc R U . . .
C61 C 0.6348(2) 0.34559(19) 0.13382(15) 0.0404(7) Uani 1 1 d . . . . .
H61A H 0.5962 0.3274 0.1246 0.061 Uiso 1 1 calc R U . . .
H61B H 0.6953 0.3078 0.1199 0.061 Uiso 1 1 calc R U . . .
H61C H 0.6356 0.3934 0.1075 0.061 Uiso 1 1 calc R U . . .
C62 C 0.5042(2) 0.3595(2) 0.41244(15) 0.0417(7) Uani 1 1 d . . . . .
H62A H 0.4831 0.4093 0.4307 0.062 Uiso 1 1 calc R U . . .
H62B H 0.5505 0.3235 0.4290 0.062 Uiso 1 1 calc R U . . .
H62C H 0.4544 0.3417 0.4282 0.062 Uiso 1 1 calc R U . . .
C63 C 0.2720(2) 0.62522(17) 0.62399(15) 0.0353(6) Uani 1 1 d . . . . .
H63A H 0.2225 0.6073 0.6391 0.053 Uiso 1 1 calc R U . . .
H63B H 0.2947 0.6150 0.6611 0.053 Uiso 1 1 calc R U . . .
H63C H 0.3196 0.5988 0.5828 0.053 Uiso 1 1 calc R U . . .
C64 C 0.1396(3) 0.92991(19) 0.58509(19) 0.0469(8) Uani 1 1 d . . . . .
H64A H 0.1702 0.9445 0.5372 0.070 Uiso 1 1 calc R U . . .
H64B H 0.1505 0.9523 0.6164 0.070 Uiso 1 1 calc R U . . .
H64C H 0.0756 0.9483 0.5953 0.070 Uiso 1 1 calc R U . . .
C65 C 0.1414(3) 1.1477(2) 0.35473(19) 0.0544(9) Uani 1 1 d . . . . .
H65A H 0.0772 1.1595 0.3709 0.082 Uiso 1 1 calc R U . . .
H65B H 0.1521 1.1884 0.3666 0.082 Uiso 1 1 calc R U . . .
H65C H 0.1684 1.0998 0.3769 0.082 Uiso 1 1 calc R U . . .
C66 C 0.2740(5) 1.1418(3) 0.0768(2) 0.090(2) Uani 1 1 d . . . . .
H66A H 0.3214 1.0945 0.0569 0.135 Uiso 1 1 calc R U . . .
H66B H 0.2963 1.1837 0.0590 0.135 Uiso 1 1 calc R U . . .
H66C H 0.2233 1.1519 0.0640 0.135 Uiso 1 1 calc R U . . .
C67 C 0.5101(2) 0.8858(2) -0.1225(3) 0.0787(17) Uani 1 1 d . . . . .
H67A H 0.4653 0.8988 -0.1428 0.118 Uiso 1 1 calc R U . . .
H67B H 0.5585 0.9031 -0.1542 0.118 Uiso 1 1 calc R U . . .
H67C H 0.4827 0.9106 -0.0785 0.118 Uiso 1 1 calc R U . . .
C68 C 0.6546(2) 0.5820(2) -0.08134(18) 0.0451(8) Uani 1 1 d . . . . .
H68A H 0.6473 0.5717 -0.0326 0.068 Uiso 1 1 calc R U . . .
H68B H 0.7181 0.5658 -0.1103 0.068 Uiso 1 1 calc R U . . .
H68C H 0.6269 0.5542 -0.0929 0.068 Uiso 1 1 calc R U . . .
C91 C 0.3079(5) 0.7461(6) 0.2478(3) 0.0416(10) Uani 0.79 1 d D . P A 1
H91A H 0.2971 0.7418 0.2070 0.050 Uiso 0.79 1 calc R U P A 1
H91B H 0.2562 0.7432 0.2897 0.050 Uiso 0.79 1 calc R U P A 1
C92 C 0.1954(5) 0.2557(5) 0.7428(5) 0.0453(8) Uani 0.79 1 d D . P C 1
H92A H 0.2295 0.2235 0.7718 0.054 Uiso 0.79 1 calc R U P C 1
H92B H 0.2223 0.2941 0.7171 0.054 Uiso 0.79 1 calc R U P C 1
C101 C 0.25992(17) 0.41411(15) 0.81964(13) 0.0256(5) Uani 1 1 d . . . . .
C102 C 0.33009(17) 0.41161(15) 0.75642(13) 0.0259(5) Uani 1 1 d . . . . .
H102 H 0.3880 0.3984 0.7562 0.031 Uiso 1 1 calc R U . . .
C103 C 0.31820(17) 0.42788(15) 0.69340(13) 0.0253(5) Uani 1 1 d . . . . .
C104 C 0.23211(17) 0.44820(15) 0.69367(13) 0.0249(5) Uani 1 1 d . . . . .
C105 C 0.16181(17) 0.45344(16) 0.75727(13) 0.0265(5) Uani 1 1 d . . . . .
H105 H 0.1032 0.4699 0.7579 0.032 Uiso 1 1 calc R U . . .
C106 C 0.17416(17) 0.43557(16) 0.81986(13) 0.0273(5) Uani 1 1 d . . . . .
C107 C 0.09636(17) 0.43439(17) 0.88406(13) 0.0270(5) Uani 1 1 d . . . . .
C108 C 0.01444(17) 0.49361(17) 0.89238(13) 0.0284(6) Uani 1 1 d . . . . .
H108 H 0.0122 0.5355 0.8599 0.034 Uiso 1 1 calc R U . . .
C109 C -0.06311(17) 0.49262(17) 0.94652(14) 0.0295(6) Uani 1 1 d . . . . .
C110 C -0.05952(17) 0.43099(17) 0.99454(13) 0.0296(6) Uani 1 1 d . . . . .
C111 C 0.02015(17) 0.37228(17) 0.98735(14) 0.0293(6) Uani 1 1 d . . . . .
H111 H 0.0216 0.3309 1.0204 0.035 Uiso 1 1 calc R U . . .
C112 C 0.10021(17) 0.37223(17) 0.93164(13) 0.0281(6) Uani 1 1 d . . . . .
C113 C 0.18170(17) 0.30400(16) 0.92314(13) 0.0271(5) Uani 1 1 d . . . . .
C114 C 0.17731(17) 0.23184(17) 0.93154(13) 0.0289(6) Uani 1 1 d . . . . .
H114 H 0.1205 0.2278 0.9471 0.035 Uiso 1 1 calc R U . . .
C115 C 0.25254(18) 0.16529(17) 0.91819(13) 0.0294(6) Uani 1 1 d . . . . .
C116 C 0.33627(17) 0.17095(17) 0.89822(13) 0.0277(5) Uani 1 1 d . . . . .
C117 C 0.34064(17) 0.24256(16) 0.89145(13) 0.0273(5) Uani 1 1 d . . . . .
H117 H 0.3970 0.2464 0.8787 0.033 Uiso 1 1 calc R U . . .
C118 C 0.26590(17) 0.30872(16) 0.90263(12) 0.0265(5) Uani 1 1 d . . . . .
C119 C 0.24307(18) 0.09157(17) 0.92009(14) 0.0311(6) Uani 1 1 d . . . . .
C120 C 0.17156(19) 0.07510(18) 0.97403(15) 0.0343(6) Uani 1 1 d . . . . .
H120 H 0.1350 0.1082 1.0113 0.041 Uiso 1 1 calc R U . . .
C121 C 0.15334(19) 0.0119(2) 0.97398(16) 0.0387(7) Uani 1 1 d . . . . .
C122 C 0.2081(2) -0.03806(18) 0.91922(17) 0.0374(7) Uani 1 1 d . . . . .
C123 C 0.27856(19) -0.02287(17) 0.86688(16) 0.0339(6) Uani 1 1 d . . . . .
H123 H 0.3158 -0.0569 0.8304 0.041 Uiso 1 1 calc R U . . .
C124 C 0.29697(18) 0.04182(17) 0.86604(14) 0.0303(6) Uani 1 1 d . . . . .
C125 C 0.36721(17) 0.05804(16) 0.80311(14) 0.0280(5) Uani 1 1 d . . . . .
C126 C 0.36920(17) 0.05073(15) 0.73855(14) 0.0270(5) Uani 1 1 d . . . . .
H126 H 0.3296 0.0304 0.7366 0.032 Uiso 1 1 calc R U . . .
C127 C 0.42662(17) 0.07196(15) 0.67689(14) 0.0267(5) Uani 1 1 d . . . . .
C128 C 0.48760(16) 0.09937(15) 0.67946(13) 0.0251(5) Uani 1 1 d . . . . .
C129 C 0.48746(17) 0.10543(15) 0.74390(14) 0.0265(5) Uani 1 1 d . . . . .
H129 H 0.5289 0.1236 0.7457 0.032 Uiso 1 1 calc R U . . .
C130 C 0.42828(17) 0.08560(15) 0.80546(14) 0.0273(5) Uani 1 1 d . . . . .
C131 C 0.41681(16) 0.06918(15) 0.61153(14) 0.0268(5) Uani 1 1 d . . . . .
C132 C 0.39871(17) 0.00727(16) 0.60352(14) 0.0284(5) Uani 1 1 d . . . . .
H132 H 0.4002 -0.0335 0.6371 0.034 Uiso 1 1 calc R U . . .
C133 C 0.37892(17) 0.00468(16) 0.54815(14) 0.0296(6) Uani 1 1 d . . . . .
C134 C 0.37987(17) 0.06277(17) 0.49710(14) 0.0298(6) Uani 1 1 d . . . . .
C135 C 0.39703(17) 0.12387(16) 0.50412(14) 0.0280(5) Uani 1 1 d . . . . .
H135 H 0.3974 0.1634 0.4693 0.034 Uiso 1 1 calc R U . . .
C136 C 0.41408(16) 0.12880(16) 0.56186(14) 0.0267(5) Uani 1 1 d . . . . .
C137 C 0.41763(16) 0.20140(15) 0.57139(13) 0.0249(5) Uani 1 1 d . . . . .
C138 C 0.35252(17) 0.26910(15) 0.56286(13) 0.0258(5) Uani 1 1 d . . . . .
H138 H 0.3117 0.2678 0.5454 0.031 Uiso 1 1 calc R U . . .
C139 C 0.34435(16) 0.33940(15) 0.57888(12) 0.0246(5) Uani 1 1 d . . . . .
C140 C 0.40770(16) 0.34078(15) 0.60179(12) 0.0245(5) Uani 1 1 d . . . . .
C141 C 0.47391(17) 0.27318(16) 0.60937(13) 0.0255(5) Uani 1 1 d . . . . .
H141 H 0.5170 0.2748 0.6241 0.031 Uiso 1 1 calc R U . . .
C142 C 0.47942(16) 0.20316(15) 0.59618(13) 0.0253(5) Uani 1 1 d . . . . .
C143 C 0.26636(17) 0.40711(15) 0.57606(13) 0.0255(5) Uani 1 1 d . . . . .
C144 C 0.23618(18) 0.41581(16) 0.52199(13) 0.0283(5) Uani 1 1 d . . . . .
H144 H 0.2708 0.3815 0.4855 0.034 Uiso 1 1 calc R U . . .
C145 C 0.15836(18) 0.47221(17) 0.52027(14) 0.0306(6) Uani 1 1 d . . . . .
C146 C 0.10843(18) 0.52614(16) 0.57230(14) 0.0297(6) Uani 1 1 d . . . . .
C147 C 0.13687(17) 0.51835(16) 0.62558(14) 0.0276(5) Uani 1 1 d . . . . .
H147 H 0.1031 0.5542 0.6608 0.033 Uiso 1 1 calc R U . . .
C148 C 0.21453(17) 0.45889(15) 0.62946(13) 0.0257(5) Uani 1 1 d . . . . .
C149 C 0.27387(17) 0.38654(16) 0.88760(13) 0.0268(5) Uani 1 1 d . . . . .
H149 H 0.2223 0.4205 0.9241 0.032 Uiso 1 1 calc R U . . .
C150 C 0.35896(18) 0.38736(17) 0.89004(14) 0.0296(6) Uani 1 1 d . . . . .
H15A H 0.3658 0.3613 0.9335 0.036 Uiso 1 1 calc R U . . .
H15B H 0.4109 0.3588 0.8511 0.036 Uiso 1 1 calc R U . . .
C151 C 0.35806(19) 0.46669(18) 0.88590(16) 0.0356(6) Uani 1 1 d . . . . .
H15C H 0.3545 0.4919 0.8418 0.053 Uiso 1 1 calc R U . . .
H15D H 0.4127 0.4642 0.8891 0.053 Uiso 1 1 calc R U . . .
H15E H 0.3064 0.4954 0.9241 0.053 Uiso 1 1 calc R U . . .
C152 C 0.41958(17) 0.10029(17) 0.87636(14) 0.0295(6) Uani 1 1 d . . . . .
H152 H 0.4065 0.0575 0.9086 0.035 Uiso 1 1 calc R U . E 1
C153 C 0.50307(19) 0.10443(18) 0.87845(15) 0.0331(6) Uani 0.6 1 d . . P F 1
H15F H 0.5555 0.0614 0.8535 0.040 Uiso 0.6 1 calc R U P F 1
H15G H 0.5110 0.1518 0.8538 0.040 Uiso 0.6 1 calc R U P F 1
C154 C 0.5002(3) 0.1024(4) 0.9487(3) 0.0409(12) Uani 0.6 1 d . . P F 1
H1 H 0.4563 0.1499 0.9707 0.061 Uiso 0.6 1 calc R U P F 1
H12 H 0.5590 0.0960 0.9466 0.061 Uiso 0.6 1 calc R U P F 1
H15H H 0.4833 0.0598 0.9759 0.061 Uiso 0.6 1 calc R U P F 1
C155 C 0.54429(17) 0.12896(16) 0.61247(13) 0.0268(5) Uani 1 1 d . . . . .
H155 H 0.5634 0.0936 0.5759 0.032 Uiso 1 1 calc R U . . .
C156 C 0.62852(17) 0.13281(16) 0.61247(14) 0.0291(6) Uani 1 1 d . . . . .
H3 H 0.6125 0.1636 0.6511 0.035 Uiso 1 1 calc R U . . .
H9 H 0.6564 0.1583 0.5688 0.035 Uiso 1 1 calc R U . . .
C157 C 0.69564(18) 0.05440(17) 0.61986(16) 0.0350(6) Uani 1 1 d . . . . .
H10 H 0.6710 0.0313 0.6654 0.053 Uiso 1 1 calc R U . . .
H13 H 0.7509 0.0592 0.6150 0.053 Uiso 1 1 calc R U . . .
H15I H 0.7082 0.0224 0.5839 0.053 Uiso 1 1 calc R U . . .
C158 C 0.39575(17) 0.41553(16) 0.62419(13) 0.0264(5) Uani 1 1 d . . . . .
H158 H 0.3754 0.4560 0.5909 0.032 Uiso 1 1 calc R U . . .
C159 C 0.47909(17) 0.42147(17) 0.62487(14) 0.0288(6) Uani 1 1 d . . . . .
H4 H 0.4631 0.4714 0.6419 0.035 Uiso 1 1 calc R U . . .
H16 H 0.5009 0.3819 0.6574 0.035 Uiso 1 1 calc R U . . .
C160 C 0.55330(18) 0.41235(18) 0.55406(15) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.5793 0.3593 0.5417 0.050 Uiso 1 1 calc R U . . .
H16B H 0.5993 0.4275 0.5550 0.050 Uiso 1 1 calc R U . . .
H16X H 0.5292 0.4444 0.5197 0.050 Uiso 1 1 calc R U . . .
C161 C -0.14958(19) 0.61819(18) 0.91847(15) 0.0361(7) Uani 1 1 d . . . . .
H6 H -0.1089 0.6374 0.9232 0.054 Uiso 1 1 calc R U . . .
H7 H -0.2104 0.6551 0.9359 0.054 Uiso 1 1 calc R U . . .
H18 H -0.1322 0.6103 0.8697 0.054 Uiso 1 1 calc R U . . .
C162 C -0.1359(2) 0.38159(19) 1.10370(16) 0.0390(7) Uani 1 1 d . . . . .
H16D H -0.1175 0.3308 1.0882 0.059 Uiso 1 1 calc R U . . .
H16E H -0.1949 0.3944 1.1407 0.059 Uiso 1 1 calc R U . . .
H16F H -0.0929 0.3825 1.1210 0.059 Uiso 1 1 calc R U . . .
C163 C 0.0235(2) 0.0453(2) 1.07488(18) 0.0471(8) Uani 1 1 d . . . . .
H16G H 0.0542 0.0502 1.1019 0.071 Uiso 1 1 calc R U . . .
H16H H -0.0248 0.0273 1.1054 0.071 Uiso 1 1 calc R U . . .
H16I H -0.0012 0.0947 1.0535 0.071 Uiso 1 1 calc R U . . .
C164 C 0.2291(3) -0.1401(2) 0.8605(3) 0.0660(12) Uani 1 1 d . . . . .
H16J H 0.2238 -0.1049 0.8210 0.099 Uiso 1 1 calc R U . . .
H16K H 0.2014 -0.1766 0.8651 0.099 Uiso 1 1 calc R U . . .
H16L H 0.2921 -0.1672 0.8534 0.099 Uiso 1 1 calc R U . . .
C165 C 0.3657(2) -0.11683(18) 0.58467(17) 0.0401(7) Uani 1 1 d . . . . .
H16M H 0.4273 -0.1407 0.5821 0.060 Uiso 1 1 calc R U . . .
H16N H 0.3491 -0.1530 0.5719 0.060 Uiso 1 1 calc R U . . .
H16O H 0.3261 -0.1013 0.6319 0.060 Uiso 1 1 calc R U . . .
C166 C 0.3776(2) 0.10496(19) 0.38386(15) 0.0374(7) Uani 1 1 d . . . . .
H16P H 0.3349 0.1563 0.3966 0.056 Uiso 1 1 calc R U . . .
H16Q H 0.3698 0.0891 0.3468 0.056 Uiso 1 1 calc R U . . .
H16R H 0.4383 0.1046 0.3678 0.056 Uiso 1 1 calc R U . . .
C167 C 0.1662(2) 0.4225(2) 0.42384(16) 0.0406(7) Uani 1 1 d . . . . .
H16S H 0.2253 0.4232 0.3934 0.061 Uiso 1 1 calc R U . . .
H16T H 0.1305 0.4310 0.3961 0.061 Uiso 1 1 calc R U . . .
H16U H 0.1721 0.3732 0.4489 0.061 Uiso 1 1 calc R U . . .
C168 C -0.0149(2) 0.63867(18) 0.61477(16) 0.0376(7) Uani 1 1 d . . . . .
H16V H -0.0375 0.6158 0.6609 0.056 Uiso 1 1 calc R U . . .
H16W H -0.0650 0.6761 0.6032 0.056 Uiso 1 1 calc R U . . .
H16Z H 0.0237 0.6637 0.6142 0.056 Uiso 1 1 calc R U . . .
C254 C 0.5775(4) 0.0366(4) 0.8688(4) 0.0305(14) Uani 0.4 1 d . . P F 2
H25A H 0.5616 -0.0013 0.9047 0.046 Uiso 0.4 1 calc R U P F 2
H25B H 0.6262 0.0461 0.8717 0.046 Uiso 0.4 1 calc R U P F 2
H25C H 0.5964 0.0178 0.8232 0.046 Uiso 0.4 1 calc R U P F 2
C91' C 0.3116(17) 0.740(3) 0.2427(7) 0.0416(10) Uani 0.21 1 d D . P B 2
H91C H 0.2575 0.7823 0.2405 0.050 Uiso 0.21 1 calc R U P B 2
H91D H 0.3020 0.6918 0.2462 0.050 Uiso 0.21 1 calc R U P B 2
C92' C 0.1968(18) 0.2545(19) 0.7456(17) 0.0453(8) Uani 0.21 1 d D . P D 2
H92C H 0.2557 0.2249 0.7125 0.054 Uiso 0.21 1 calc R U P D 2
H92D H 0.2057 0.2874 0.7699 0.054 Uiso 0.21 1 calc R U P D 2
C253 C 0.50307(19) 0.10443(18) 0.87845(15) 0.0331(6) Uani 0.4 1 d . . P F 2
H25D H 0.5210 0.1422 0.8424 0.040 Uiso 0.4 1 calc R U P F 2
H25E H 0.4870 0.1237 0.9237 0.040 Uiso 0.4 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C91 1.750(10) . ?
Cl1' C91' 1.765(15) . ?
Cl2 C91 1.774(9) . ?
Cl2' C91' 1.765(15) . ?
Cl3 C92 1.769(11) . ?
Cl3' C92' 1.768(15) . ?
Cl4 C92 1.757(9) . ?
Cl4' C92' 1.764(15) . ?
O1 C9 1.366(3) . ?
O1 C61 1.432(3) . ?
O2 C10 1.374(3) . ?
O2 C62 1.425(4) . ?
O3 C21 1.370(3) . ?
O3 C63 1.416(4) . ?
O4 C22 1.370(3) . ?
O4 C64 1.424(4) . ?
O5 C33 1.381(4) . ?
O5 C65 1.419(4) . ?
O6 C34 1.357(4) . ?
O6 C66 1.426(5) . ?
O7 C45 1.367(4) . ?
O7 C67 1.428(5) . ?
O8 C46 1.380(3) . ?
O8 C68 1.426(4) . ?
O11 C109 1.371(3) . ?
O11 C161 1.432(4) . ?
O12 C110 1.372(3) . ?
O12 C162 1.422(4) . ?
O13 C121 1.359(4) . ?
O13 C163 1.422(4) . ?
O14 C122 1.370(4) . ?
O14 C164 1.424(5) . ?
O15 C133 1.375(3) . ?
O15 C165 1.418(4) . ?
O16 C134 1.370(3) . ?
O16 C166 1.430(4) . ?
O17 C145 1.359(3) . ?
O17 C167 1.422(4) . ?
O18 C146 1.358(3) . ?
O18 C168 1.418(4) . ?
C1 C2 1.395(4) . ?
C1 C6 1.405(4) . ?
C1 C49 1.523(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(4) . ?
C3 C58 1.515(4) . ?
C4 C5 1.396(4) . ?
C4 C48 1.481(4) . ?
C5 C6 1.397(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.489(4) . ?
C7 C12 1.400(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.407(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.493(3) . ?
C13 C14 1.397(4) . ?
C13 C18 1.408(4) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(4) . ?
C15 C19 1.494(4) . ?
C16 C17 1.394(4) . ?
C16 C52 1.519(3) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C49 1.528(3) . ?
C19 C24 1.400(4) . ?
C19 C20 1.413(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.410(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.494(4) . ?
C25 C26 1.389(4) . ?
C25 C30 1.405(4) . ?
C26 C27 1.404(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(4) . ?
C27 C31 1.481(4) . ?
C28 C29 1.390(4) . ?
C28 C55 1.522(4) . ?
C29 C30 1.398(4) . ?
C29 H29 0.9500 . ?
C30 C52 1.515(4) . ?
C31 C36 1.405(4) . ?
C31 C32 1.411(4) . ?
C32 C33 1.372(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(5) . ?
C34 C35 1.392(5) . ?
C35 C36 1.408(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.492(4) . ?
C37 C38 1.394(4) . ?
C37 C42 1.400(4) . ?
C38 C39 1.401(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(4) . ?
C39 C43 1.491(4) . ?
C40 C41 1.393(3) . ?
C40 C58 1.521(4) . ?
C41 C42 1.399(4) . ?
C41 H41 0.9500 . ?
C42 C55 1.520(3) . ?
C43 C44 1.403(4) . ?
C43 C48 1.409(4) . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(5) . ?
C46 C47 1.375(4) . ?
C47 C48 1.417(4) . ?
C47 H47 0.9500 . ?
C49 C50 1.530(4) . ?
C49 H49 1.0000 . ?
C50 C51 1.524(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.527(4) . ?
C52 H52 1.0000 . ?
C53 C54 1.522(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.533(4) . ?
C55 H55 1.0000 . ?
C56 C57 1.519(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.525(4) . ?
C58 H58 1.0000 . ?
C59 C60 1.518(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C101 C102 1.395(3) . ?
C101 C106 1.401(4) . ?
C101 C149 1.522(4) . ?
C102 C103 1.398(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.410(4) . ?
C103 C158 1.520(3) . ?
C104 C105 1.395(4) . ?
C104 C148 1.482(4) . ?
C105 C106 1.392(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.488(4) . ?
C107 C112 1.403(4) . ?
C107 C108 1.403(4) . ?
C108 C109 1.383(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.401(4) . ?
C110 C111 1.377(4) . ?
C111 C112 1.421(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.481(4) . ?
C113 C114 1.399(4) . ?
C113 C118 1.406(4) . ?
C114 C115 1.398(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.407(4) . ?
C115 C119 1.491(4) . ?
C116 C117 1.392(4) . ?
C116 C152 1.521(4) . ?
C117 C118 1.391(4) . ?
C117 H117 0.9500 . ?
C118 C149 1.524(4) . ?
C119 C124 1.398(4) . ?
C119 C120 1.412(4) . ?
C120 C121 1.385(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.412(5) . ?
C122 C123 1.376(4) . ?
C123 C124 1.409(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.483(4) . ?
C125 C126 1.395(4) . ?
C125 C130 1.407(4) . ?
C126 C127 1.391(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.405(4) . ?
C127 C131 1.487(4) . ?
C128 C129 1.400(4) . ?
C128 C155 1.520(4) . ?
C129 C130 1.394(4) . ?
C129 H129 0.9500 . ?
C130 C152 1.527(4) . ?
C131 C136 1.396(4) . ?
C131 C132 1.415(4) . ?
C132 C133 1.378(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.394(4) . ?
C134 C135 1.382(4) . ?
C135 C136 1.411(4) . ?
C135 H135 0.9500 . ?
C136 C137 1.487(4) . ?
C137 C138 1.389(4) . ?
C137 C142 1.413(4) . ?
C138 C139 1.404(4) . ?
C138 H138 0.9500 . ?
C139 C140 1.408(4) . ?
C139 C143 1.482(4) . ?
C140 C141 1.392(4) . ?
C140 C158 1.519(4) . ?
C141 C142 1.394(4) . ?
C141 H141 0.9500 . ?
C142 C155 1.513(4) . ?
C143 C148 1.411(4) . ?
C143 C144 1.414(4) . ?
C144 C145 1.377(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.416(4) . ?
C146 C147 1.381(4) . ?
C147 C148 1.412(4) . ?
C147 H147 0.9500 . ?
C149 C150 1.536(4) . ?
C149 H149 1.0000 . ?
C150 C151 1.511(4) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 C253 1.532(4) . ?
C152 C153 1.532(4) . ?
C152 H152 1.0000 . ?
C153 C154 1.469(5) . ?
C153 H15F 0.9900 . ?
C153 H15G 0.9900 . ?
C154 H1 0.9800 . ?
C154 H12 0.9800 . ?
C154 H15H 0.9800 . ?
C155 C156 1.524(4) . ?
C155 H155 1.0000 . ?
C156 C157 1.527(4) . ?
C156 H3 0.9900 . ?
C156 H9 0.9900 . ?
C157 H10 0.9800 . ?
C157 H13 0.9800 . ?
C157 H15I 0.9800 . ?
C158 C159 1.532(4) . ?
C158 H158 1.0000 . ?
C159 C160 1.518(4) . ?
C159 H4 0.9900 . ?
C159 H16 0.9900 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16X 0.9800 . ?
C161 H6 0.9800 . ?
C161 H7 0.9800 . ?
C161 H18 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C165 H16M 0.9800 . ?
C165 H16N 0.9800 . ?
C165 H16O 0.9800 . ?
C166 H16P 0.9800 . ?
C166 H16Q 0.9800 . ?
C166 H16R 0.9800 . ?
C167 H16S 0.9800 . ?
C167 H16T 0.9800 . ?
C167 H16U 0.9800 . ?
C168 H16V 0.9800 . ?
C168 H16W 0.9800 . ?
C168 H16Z 0.9800 . ?
C254 C253 1.408(7) . ?
C254 H25A 0.9800 . ?
C254 H25B 0.9800 . ?
C254 H25C 0.9800 . ?
C91' H91C 0.9900 . ?
C91' H91D 0.9900 . ?
C92' H92C 0.9900 . ?
C92' H92D 0.9900 . ?
C253 H25D 0.9900 . ?
C253 H25E 0.9900 . ?

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
C9 O1 C61 117.3(2) . . ?
C10 O2 C62 116.9(2) . . ?
C21 O3 C63 117.9(2) . . ?
C22 O4 C64 117.1(2) . . ?
C33 O5 C65 116.7(3) . . ?
C34 O6 C66 117.6(3) . . ?
C45 O7 C67 117.0(3) . . ?
C46 O8 C68 116.7(3) . . ?
C109 O11 C161 117.6(2) . . ?
C110 O12 C162 116.9(2) . . ?
C121 O13 C163 116.2(3) . . ?
C122 O14 C164 115.9(3) . . ?
C133 O15 C165 117.8(2) . . ?
C134 O16 C166 117.5(2) . . ?
C145 O17 C167 117.0(2) . . ?
C146 O18 C168 117.4(2) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 C49 122.9(2) . . ?
C6 C1 C49 118.2(2) . . ?
C3 C2 C1 122.6(2) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 C58 122.1(2) . . ?
C4 C3 C58 118.4(2) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C48 119.7(2) . . ?
C3 C4 C48 122.1(2) . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C7 119.1(2) . . ?
C1 C6 C7 122.0(2) . . ?
C12 C7 C8 119.3(2) . . ?
C12 C7 C6 122.7(2) . . ?
C8 C7 C6 117.7(2) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O1 C9 C8 124.9(3) . . ?
O1 C9 C10 115.9(2) . . ?
C8 C9 C10 119.2(2) . . ?
O2 C10 C11 125.8(3) . . ?
O2 C10 C9 114.7(2) . . ?
C11 C10 C9 119.4(3) . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 118.7(2) . . ?
C7 C12 C13 121.9(2) . . ?
C11 C12 C13 119.2(2) . . ?
C14 C13 C18 118.4(2) . . ?
C14 C13 C12 120.2(2) . . ?
C18 C13 C12 121.3(2) . . ?
C15 C14 C13 122.6(2) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 C19 120.7(2) . . ?
C16 C15 C19 120.6(2) . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 C52 121.0(2) . . ?
C15 C16 C52 119.7(2) . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 119.1(2) . . ?
C17 C18 C49 120.6(2) . . ?
C13 C18 C49 120.2(2) . . ?
C24 C19 C20 119.0(2) . . ?
C24 C19 C15 121.9(2) . . ?
C20 C19 C15 118.9(2) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
O3 C21 C20 125.3(3) . . ?
O3 C21 C22 115.1(2) . . ?
C20 C21 C22 119.5(2) . . ?
O4 C22 C23 124.6(3) . . ?
O4 C22 C21 115.7(2) . . ?
C23 C22 C21 119.7(3) . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 119.1(2) . . ?
C19 C24 C25 122.9(2) . . ?
C23 C24 C25 117.8(2) . . ?
C26 C25 C30 118.8(2) . . ?
C26 C25 C24 119.2(2) . . ?
C30 C25 C24 121.9(3) . . ?
C25 C26 C27 122.7(3) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 118.3(3) . . ?
C26 C27 C31 119.0(2) . . ?
C28 C27 C31 122.5(2) . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 C55 123.0(2) . . ?
C27 C28 C55 117.8(2) . . ?
C28 C29 C30 122.6(2) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 C52 123.1(2) . . ?
C25 C30 C52 117.9(2) . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 C27 122.8(3) . . ?
C32 C31 C27 118.3(3) . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 O5 125.8(3) . . ?
C32 C33 C34 120.3(3) . . ?
O5 C33 C34 114.0(3) . . ?
O6 C34 C35 125.4(3) . . ?
O6 C34 C33 116.0(3) . . ?
C35 C34 C33 118.6(3) . . ?
C34 C35 C36 121.7(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 119.1(3) . . ?
C31 C36 C37 122.3(3) . . ?
C35 C36 C37 118.4(3) . . ?
C38 C37 C42 118.6(3) . . ?
C38 C37 C36 119.4(2) . . ?
C42 C37 C36 121.9(2) . . ?
C37 C38 C39 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 118.8(2) . . ?
C40 C39 C43 121.7(3) . . ?
C38 C39 C43 119.3(2) . . ?
C41 C40 C39 119.0(2) . . ?
C41 C40 C58 121.7(2) . . ?
C39 C40 C58 118.9(2) . . ?
C40 C41 C42 121.9(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C37 119.4(2) . . ?
C41 C42 C55 121.6(2) . . ?
C37 C42 C55 119.0(2) . . ?
C44 C43 C48 119.2(2) . . ?
C44 C43 C39 119.0(3) . . ?
C48 C43 C39 121.5(2) . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
O7 C45 C44 125.8(3) . . ?
O7 C45 C46 115.1(3) . . ?
C44 C45 C46 119.1(3) . . ?
C47 C46 O8 124.7(3) . . ?
C47 C46 C45 120.3(3) . . ?
O8 C46 C45 115.0(3) . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 118.7(3) . . ?
C43 C48 C4 123.1(2) . . ?
C47 C48 C4 118.0(3) . . ?
C1 C49 C18 103.9(2) . . ?
C1 C49 C50 115.6(2) . . ?
C18 C49 C50 113.7(2) . . ?
C1 C49 H49 107.7 . . ?
C18 C49 H49 107.7 . . ?
C50 C49 H49 107.7 . . ?
C51 C50 C49 113.1(2) . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C30 C52 C16 103.1(2) . . ?
C30 C52 C53 116.3(2) . . ?
C16 C52 C53 114.2(2) . . ?
C30 C52 H52 107.6 . . ?
C16 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C54 C53 C52 112.4(2) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C55 C28 104.4(2) . . ?
C42 C55 C56 114.7(2) . . ?
C28 C55 C56 115.3(2) . . ?
C42 C55 H55 107.3 . . ?
C28 C55 H55 107.3 . . ?
C56 C55 H55 107.3 . . ?
C57 C56 C55 112.4(2) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C3 C58 C40 103.3(2) . . ?
C3 C58 C59 115.0(2) . . ?
C40 C58 C59 115.9(2) . . ?
C3 C58 H58 107.4 . . ?
C40 C58 H58 107.4 . . ?
C59 C58 H58 107.4 . . ?
C60 C59 C58 112.0(2) . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C61 H61A 109.5 . . ?
O1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 C62 H62A 109.5 . . ?
O2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O3 C63 H63A 109.5 . . ?
O3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O4 C64 H64A 109.5 . . ?
O4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O5 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O6 C66 H66A 109.5 . . ?
O6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O7 C67 H67A 109.5 . . ?
O7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl1 C91 Cl2 111.3(3) . . ?
Cl1 C91 H91A 109.4 . . ?
Cl2 C91 H91A 109.4 . . ?
Cl1 C91 H91B 109.4 . . ?
Cl2 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
Cl4 C92 Cl3 111.1(4) . . ?
Cl4 C92 H92A 109.4 . . ?
Cl3 C92 H92A 109.4 . . ?
Cl4 C92 H92B 109.4 . . ?
Cl3 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
C102 C101 C106 118.6(2) . . ?
C102 C101 C149 122.7(2) . . ?
C106 C101 C149 118.3(2) . . ?
C101 C102 C103 122.4(2) . . ?
C101 C102 H102 118.8 . . ?
C103 C102 H102 118.8 . . ?
C102 C103 C104 118.9(2) . . ?
C102 C103 C158 122.5(2) . . ?
C104 C103 C158 118.2(2) . . ?
C105 C104 C103 118.3(2) . . ?
C105 C104 C148 118.9(2) . . ?
C103 C104 C148 122.6(2) . . ?
C106 C105 C104 122.6(2) . . ?
C106 C105 H105 118.7 . . ?
C104 C105 H105 118.7 . . ?
C105 C106 C101 119.1(2) . . ?
C105 C106 C107 118.2(2) . . ?
C101 C106 C107 122.6(2) . . ?
C112 C107 C108 119.5(2) . . ?
C112 C107 C106 122.0(2) . . ?
C108 C107 C106 118.1(3) . . ?
C109 C108 C107 121.8(3) . . ?
C109 C108 H108 119.1 . . ?
C107 C108 H108 119.1 . . ?
O11 C109 C108 125.0(3) . . ?
O11 C109 C110 116.0(2) . . ?
C108 C109 C110 119.0(3) . . ?
O12 C110 C111 124.7(3) . . ?
O12 C110 C109 115.1(2) . . ?
C111 C110 C109 120.2(2) . . ?
C110 C111 C112 121.4(3) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
C107 C112 C111 118.1(3) . . ?
C107 C112 C113 123.1(2) . . ?
C111 C112 C113 118.6(3) . . ?
C114 C113 C118 117.7(3) . . ?
C114 C113 C112 120.0(2) . . ?
C118 C113 C112 122.2(3) . . ?
C115 C114 C113 123.1(2) . . ?
C115 C114 H114 118.4 . . ?
C113 C114 H114 118.4 . . ?
C114 C115 C116 118.4(3) . . ?
C114 C115 C119 119.6(2) . . ?
C116 C115 C119 121.8(3) . . ?
C117 C116 C115 118.6(3) . . ?
C117 C116 C152 121.9(2) . . ?
C115 C116 C152 119.1(3) . . ?
C118 C117 C116 122.7(2) . . ?
C118 C117 H117 118.6 . . ?
C116 C117 H117 118.6 . . ?
C117 C118 C113 119.4(3) . . ?
C117 C118 C149 121.5(2) . . ?
C113 C118 C149 119.0(2) . . ?
C124 C119 C120 118.6(3) . . ?
C124 C119 C115 121.9(2) . . ?
C120 C119 C115 119.2(3) . . ?
C121 C120 C119 121.6(3) . . ?
C121 C120 H120 119.2 . . ?
C119 C120 H120 119.2 . . ?
O13 C121 C120 125.8(3) . . ?
O13 C121 C122 114.7(3) . . ?
C120 C121 C122 119.4(3) . . ?
O14 C122 C123 124.4(3) . . ?
O14 C122 C121 116.3(3) . . ?
C123 C122 C121 119.3(3) . . ?
C122 C123 C124 121.7(3) . . ?
C122 C123 H123 119.2 . . ?
C124 C123 H123 119.2 . . ?
C119 C124 C123 119.4(3) . . ?
C119 C124 C125 122.9(3) . . ?
C123 C124 C125 117.3(3) . . ?
C126 C125 C130 118.2(2) . . ?
C126 C125 C124 118.7(2) . . ?
C130 C125 C124 122.9(3) . . ?
C127 C126 C125 122.9(3) . . ?
C127 C126 H126 118.6 . . ?
C125 C126 H126 118.6 . . ?
C126 C127 C128 118.7(2) . . ?
C126 C127 C131 118.4(2) . . ?
C128 C127 C131 122.8(2) . . ?
C129 C128 C127 118.9(2) . . ?
C129 C128 C155 122.6(2) . . ?
C127 C128 C155 118.2(2) . . ?
C130 C129 C128 121.9(3) . . ?
C130 C129 H129 119.0 . . ?
C128 C129 H129 119.0 . . ?
C129 C130 C125 119.3(2) . . ?
C129 C130 C152 122.8(2) . . ?
C125 C130 C152 117.6(2) . . ?
C136 C131 C132 118.6(2) . . ?
C136 C131 C127 122.9(2) . . ?
C132 C131 C127 118.0(3) . . ?
C133 C132 C131 121.6(3) . . ?
C133 C132 H132 119.2 . . ?
C131 C132 H132 119.2 . . ?
O15 C133 C132 124.6(3) . . ?
O15 C133 C134 115.8(2) . . ?
C132 C133 C134 119.7(3) . . ?
O16 C134 C135 124.9(3) . . ?
O16 C134 C133 115.6(3) . . ?
C135 C134 C133 119.5(3) . . ?
C134 C135 C136 121.5(3) . . ?
C134 C135 H135 119.3 . . ?
C136 C135 H135 119.3 . . ?
C131 C136 C135 119.0(3) . . ?
C131 C136 C137 122.4(2) . . ?
C135 C136 C137 118.2(2) . . ?
C138 C137 C142 118.8(2) . . ?
C138 C137 C136 119.1(2) . . ?
C142 C137 C136 121.8(2) . . ?
C137 C138 C139 122.9(2) . . ?
C137 C138 H138 118.6 . . ?
C139 C138 H138 118.6 . . ?
C138 C139 C140 117.8(2) . . ?
C138 C139 C143 118.8(2) . . ?
C140 C139 C143 123.2(2) . . ?
C141 C140 C139 119.4(2) . . ?
C141 C140 C158 122.0(2) . . ?
C139 C140 C158 118.3(2) . . ?
C140 C141 C142 122.5(2) . . ?
C140 C141 H141 118.8 . . ?
C142 C141 H141 118.8 . . ?
C141 C142 C137 118.5(2) . . ?
C141 C142 C155 122.5(2) . . ?
C137 C142 C155 118.8(2) . . ?
C148 C143 C144 118.1(2) . . ?
C148 C143 C139 122.5(2) . . ?
C144 C143 C139 119.0(2) . . ?
C145 C144 C143 122.3(3) . . ?
C145 C144 H144 118.8 . . ?
C143 C144 H144 118.8 . . ?
O17 C145 C144 124.9(3) . . ?
O17 C145 C146 115.6(2) . . ?
C144 C145 C146 119.5(3) . . ?
O18 C146 C147 125.3(3) . . ?
O18 C146 C145 115.9(2) . . ?
C147 C146 C145 118.8(2) . . ?
C146 C147 C148 122.2(3) . . ?
C146 C147 H147 118.9 . . ?
C148 C147 H147 118.9 . . ?
C143 C148 C147 119.0(2) . . ?
C143 C148 C104 122.5(2) . . ?
C147 C148 C104 118.1(2) . . ?
C101 C149 C118 104.4(2) . . ?
C101 C149 C150 116.0(2) . . ?
C118 C149 C150 114.1(2) . . ?
C101 C149 H149 107.2 . . ?
C118 C149 H149 107.2 . . ?
C150 C149 H149 107.2 . . ?
C151 C150 C149 112.6(2) . . ?
C151 C150 H15A 109.1 . . ?
C149 C150 H15A 109.1 . . ?
C151 C150 H15B 109.1 . . ?
C149 C150 H15B 109.1 . . ?
H15A C150 H15B 107.8 . . ?
C150 C151 H15C 109.5 . . ?
C150 C151 H15D 109.5 . . ?
H15C C151 H15D 109.5 . . ?
C150 C151 H15E 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C116 C152 C130 103.8(2) . . ?
C116 C152 C253 115.5(2) . . ?
C130 C152 C253 114.8(2) . . ?
C116 C152 C153 115.5(2) . . ?
C130 C152 C153 114.8(2) . . ?
C116 C152 H152 107.4 . . ?
C130 C152 H152 107.4 . . ?
C153 C152 H152 107.4 . . ?
C154 C153 C152 113.7(3) . . ?
C154 C153 H15F 108.8 . . ?
C152 C153 H15F 108.8 . . ?
C154 C153 H15G 108.8 . . ?
C152 C153 H15G 108.8 . . ?
H15F C153 H15G 107.7 . . ?
C153 C154 H1 109.5 . . ?
C153 C154 H12 109.5 . . ?
H1 C154 H12 109.5 . . ?
C153 C154 H15H 109.5 . . ?
H1 C154 H15H 109.5 . . ?
H12 C154 H15H 109.5 . . ?
C142 C155 C128 104.0(2) . . ?
C142 C155 C156 115.6(2) . . ?
C128 C155 C156 115.8(2) . . ?
C142 C155 H155 106.9 . . ?
C128 C155 H155 106.9 . . ?
C156 C155 H155 106.9 . . ?
C155 C156 C157 112.2(2) . . ?
C155 C156 H3 109.2 . . ?
C157 C156 H3 109.2 . . ?
C155 C156 H9 109.2 . . ?
C157 C156 H9 109.2 . . ?
H3 C156 H9 107.9 . . ?
C156 C157 H10 109.5 . . ?
C156 C157 H13 109.5 . . ?
H10 C157 H13 109.5 . . ?
C156 C157 H15I 109.5 . . ?
H10 C157 H15I 109.5 . . ?
H13 C157 H15I 109.5 . . ?
C140 C158 C103 104.3(2) . . ?
C140 C158 C159 116.0(2) . . ?
C103 C158 C159 114.6(2) . . ?
C140 C158 H158 107.1 . . ?
C103 C158 H158 107.1 . . ?
C159 C158 H158 107.1 . . ?
C160 C159 C158 112.8(2) . . ?
C160 C159 H4 109.0 . . ?
C158 C159 H4 109.0 . . ?
C160 C159 H16 109.0 . . ?
C158 C159 H16 109.0 . . ?
H4 C159 H16 107.8 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16X 109.5 . . ?
H16A C160 H16X 109.5 . . ?
H16B C160 H16X 109.5 . . ?
O11 C161 H6 109.5 . . ?
O11 C161 H7 109.5 . . ?
H6 C161 H7 109.5 . . ?
O11 C161 H18 109.5 . . ?
H6 C161 H18 109.5 . . ?
H7 C161 H18 109.5 . . ?
O12 C162 H16D 109.5 . . ?
O12 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
O12 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
O13 C163 H16G 109.5 . . ?
O13 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
O13 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
O14 C164 H16J 109.5 . . ?
O14 C164 H16K 109.5 . . ?
H16J C164 H16K 109.5 . . ?
O14 C164 H16L 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
O15 C165 H16M 109.5 . . ?
O15 C165 H16N 109.5 . . ?
H16M C165 H16N 109.5 . . ?
O15 C165 H16O 109.5 . . ?
H16M C165 H16O 109.5 . . ?
H16N C165 H16O 109.5 . . ?
O16 C166 H16P 109.5 . . ?
O16 C166 H16Q 109.5 . . ?
H16P C166 H16Q 109.5 . . ?
O16 C166 H16R 109.5 . . ?
H16P C166 H16R 109.5 . . ?
H16Q C166 H16R 109.5 . . ?
O17 C167 H16S 109.5 . . ?
O17 C167 H16T 109.5 . . ?
H16S C167 H16T 109.5 . . ?
O17 C167 H16U 109.5 . . ?
H16S C167 H16U 109.5 . . ?
H16T C167 H16U 109.5 . . ?
O18 C168 H16V 109.5 . . ?
O18 C168 H16W 109.5 . . ?
H16V C168 H16W 109.5 . . ?
O18 C168 H16Z 109.5 . . ?
H16V C168 H16Z 109.5 . . ?
H16W C168 H16Z 109.5 . . ?
C253 C254 H25A 109.5 . . ?
C253 C254 H25B 109.5 . . ?
H25A C254 H25B 109.5 . . ?
C253 C254 H25C 109.5 . . ?
H25A C254 H25C 109.5 . . ?
H25B C254 H25C 109.5 . . ?
Cl2' C91' Cl1' 110.7(11) . . ?
Cl2' C91' H91C 109.5 . . ?
Cl1' C91' H91C 109.5 . . ?
Cl2' C91' H91D 109.5 . . ?
Cl1' C91' H91D 109.5 . . ?
H91C C91' H91D 108.1 . . ?
Cl4' C92' Cl3' 110.4(11) . . ?
Cl4' C92' H92C 109.6 . . ?
Cl3' C92' H92C 109.6 . . ?
Cl4' C92' H92D 109.6 . . ?
Cl3' C92' H92D 109.6 . . ?
H92C C92' H92D 108.1 . . ?
C254 C253 C152 116.9(4) . . ?
C254 C253 H25D 108.1 . . ?
C152 C253 H25D 108.1 . . ?
C254 C253 H25E 108.1 . . ?
C152 C253 H25E 108.1 . . ?
H25D C253 H25E 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.7(4) . . . . ?
C49 C1 C2 C3 171.7(2) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C3 C58 -171.9(2) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C58 C3 C4 C5 174.9(2) . . . . ?
C2 C3 C4 C48 -174.2(2) . . . . ?
C58 C3 C4 C48 -0.9(4) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
C48 C4 C5 C6 173.1(2) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 -175.7(2) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C49 C1 C6 C5 -173.1(2) . . . . ?
C2 C1 C6 C7 178.4(2) . . . . ?
C49 C1 C6 C7 3.7(4) . . . . ?
C5 C6 C7 C12 127.3(3) . . . . ?
C1 C6 C7 C12 -49.5(4) . . . . ?
C5 C6 C7 C8 -46.0(4) . . . . ?
C1 C6 C7 C8 137.2(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C6 C7 C8 C9 172.9(3) . . . . ?
C61 O1 C9 C8 -6.3(5) . . . . ?
C61 O1 C9 C10 173.8(3) . . . . ?
C7 C8 C9 O1 -179.5(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C62 O2 C10 C11 8.4(5) . . . . ?
C62 O2 C10 C9 -170.9(3) . . . . ?
O1 C9 C10 O2 -0.7(4) . . . . ?
C8 C9 C10 O2 179.5(3) . . . . ?
O1 C9 C10 C11 180.0(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
O2 C10 C11 C12 -179.5(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
C6 C7 C12 C11 -172.6(3) . . . . ?
C8 C7 C12 C13 175.8(3) . . . . ?
C6 C7 C12 C13 2.6(4) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C10 C11 C12 C13 -175.5(3) . . . . ?
C7 C12 C13 C14 -133.0(3) . . . . ?
C11 C12 C13 C14 42.2(4) . . . . ?
C7 C12 C13 C18 44.3(4) . . . . ?
C11 C12 C13 C18 -140.5(3) . . . . ?
C18 C13 C14 C15 -2.5(4) . . . . ?
C12 C13 C14 C15 174.8(2) . . . . ?
C13 C14 C15 C16 3.2(4) . . . . ?
C13 C14 C15 C19 -172.4(2) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C19 C15 C16 C17 174.4(2) . . . . ?
C14 C15 C16 C52 -175.5(2) . . . . ?
C19 C15 C16 C52 0.1(4) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C52 C16 C17 C18 172.8(2) . . . . ?
C16 C17 C18 C13 2.0(4) . . . . ?
C16 C17 C18 C49 -174.1(2) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
C12 C13 C18 C17 -177.4(2) . . . . ?
C14 C13 C18 C49 176.0(2) . . . . ?
C12 C13 C18 C49 -1.3(4) . . . . ?
C14 C15 C19 C24 129.8(3) . . . . ?
C16 C15 C19 C24 -45.7(4) . . . . ?
C14 C15 C19 C20 -45.7(4) . . . . ?
C16 C15 C19 C20 138.8(3) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
C15 C19 C20 C21 174.9(2) . . . . ?
C63 O3 C21 C20 -7.4(4) . . . . ?
C63 O3 C21 C22 173.0(3) . . . . ?
C19 C20 C21 O3 -179.3(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C64 O4 C22 C23 -4.0(4) . . . . ?
C64 O4 C22 C21 176.5(3) . . . . ?
O3 C21 C22 O4 -0.5(4) . . . . ?
C20 C21 C22 O4 179.8(3) . . . . ?
O3 C21 C22 C23 180.0(2) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
O4 C22 C23 C24 -179.9(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C15 C19 C24 C23 -174.9(2) . . . . ?
C20 C19 C24 C25 176.0(2) . . . . ?
C15 C19 C24 C25 0.5(4) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C22 C23 C24 C25 -175.7(2) . . . . ?
C19 C24 C25 C26 -129.4(3) . . . . ?
C23 C24 C25 C26 46.1(3) . . . . ?
C19 C24 C25 C30 46.4(4) . . . . ?
C23 C24 C25 C30 -138.1(3) . . . . ?
C30 C25 C26 C27 -2.9(4) . . . . ?
C24 C25 C26 C27 173.0(2) . . . . ?
C25 C26 C27 C28 2.1(4) . . . . ?
C25 C26 C27 C31 -174.2(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C31 C27 C28 C29 176.7(2) . . . . ?
C26 C27 C28 C55 -174.0(2) . . . . ?
C31 C27 C28 C55 2.2(4) . . . . ?
C27 C28 C29 C30 -2.2(4) . . . . ?
C55 C28 C29 C30 172.0(2) . . . . ?
C28 C29 C30 C25 1.4(4) . . . . ?
C28 C29 C30 C52 -171.4(2) . . . . ?
C26 C25 C30 C29 1.1(4) . . . . ?
C24 C25 C30 C29 -174.7(2) . . . . ?
C26 C25 C30 C52 174.3(2) . . . . ?
C24 C25 C30 C52 -1.5(3) . . . . ?
C26 C27 C31 C36 129.9(3) . . . . ?
C28 C27 C31 C36 -46.3(4) . . . . ?
C26 C27 C31 C32 -43.2(4) . . . . ?
C28 C27 C31 C32 140.6(3) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
C27 C31 C32 C33 173.2(3) . . . . ?
C31 C32 C33 O5 -179.8(3) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C65 O5 C33 C32 -0.7(5) . . . . ?
C65 O5 C33 C34 178.6(3) . . . . ?
C66 O6 C34 C35 7.9(7) . . . . ?
C66 O6 C34 C33 -171.3(5) . . . . ?
C32 C33 C34 O6 179.0(3) . . . . ?
O5 C33 C34 O6 -0.3(5) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
O5 C33 C34 C35 -179.6(3) . . . . ?
O6 C34 C35 C36 179.6(4) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
C27 C31 C36 C35 -174.3(3) . . . . ?
C32 C31 C36 C37 173.5(3) . . . . ?
C27 C31 C36 C37 0.5(4) . . . . ?
C34 C35 C36 C31 2.0(5) . . . . ?
C34 C35 C36 C37 -173.0(3) . . . . ?
C31 C36 C37 C38 -132.1(3) . . . . ?
C35 C36 C37 C38 42.7(4) . . . . ?
C31 C36 C37 C42 44.3(4) . . . . ?
C35 C36 C37 C42 -140.9(3) . . . . ?
C42 C37 C38 C39 -2.7(4) . . . . ?
C36 C37 C38 C39 173.9(2) . . . . ?
C37 C38 C39 C40 3.6(4) . . . . ?
C37 C38 C39 C43 -171.5(2) . . . . ?
C38 C39 C40 C41 -1.8(4) . . . . ?
C43 C39 C40 C41 173.2(2) . . . . ?
C38 C39 C40 C58 -174.7(2) . . . . ?
C43 C39 C40 C58 0.3(4) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C58 C40 C41 C42 171.9(2) . . . . ?
C40 C41 C42 C37 1.7(4) . . . . ?
C40 C41 C42 C55 -174.7(2) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
C36 C37 C42 C41 -176.5(2) . . . . ?
C38 C37 C42 C55 176.5(2) . . . . ?
C36 C37 C42 C55 0.0(4) . . . . ?
C40 C39 C43 C44 139.9(3) . . . . ?
C38 C39 C43 C44 -45.1(4) . . . . ?
C40 C39 C43 C48 -46.7(4) . . . . ?
C38 C39 C43 C48 128.3(3) . . . . ?
C48 C43 C44 C45 -1.7(5) . . . . ?
C39 C43 C44 C45 171.8(3) . . . . ?
C67 O7 C45 C44 -0.7(6) . . . . ?
C67 O7 C45 C46 179.6(4) . . . . ?
C43 C44 C45 O7 -179.2(3) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C68 O8 C46 C47 -5.0(5) . . . . ?
C68 O8 C46 C45 175.2(3) . . . . ?
O7 C45 C46 C47 -179.2(3) . . . . ?
C44 C45 C46 C47 1.2(5) . . . . ?
O7 C45 C46 O8 0.6(4) . . . . ?
C44 C45 C46 O8 -179.1(3) . . . . ?
O8 C46 C47 C48 178.8(3) . . . . ?
C45 C46 C47 C48 -1.5(5) . . . . ?
C44 C43 C48 C47 1.4(4) . . . . ?
C39 C43 C48 C47 -172.0(2) . . . . ?
C44 C43 C48 C4 175.7(3) . . . . ?
C39 C43 C48 C4 2.3(4) . . . . ?
C46 C47 C48 C43 0.2(4) . . . . ?
C46 C47 C48 C4 -174.4(3) . . . . ?
C5 C4 C48 C43 -131.5(3) . . . . ?
C3 C4 C48 C43 44.3(4) . . . . ?
C5 C4 C48 C47 42.8(4) . . . . ?
C3 C4 C48 C47 -141.4(3) . . . . ?
C2 C1 C49 C18 -104.3(3) . . . . ?
C6 C1 C49 C18 70.2(3) . . . . ?
C2 C1 C49 C50 21.1(4) . . . . ?
C6 C1 C49 C50 -164.5(2) . . . . ?
C17 C18 C49 C1 104.0(3) . . . . ?
C13 C18 C49 C1 -72.0(3) . . . . ?
C17 C18 C49 C50 -22.5(4) . . . . ?
C13 C18 C49 C50 161.4(2) . . . . ?
C1 C49 C50 C51 68.5(3) . . . . ?
C18 C49 C50 C51 -171.3(2) . . . . ?
C29 C30 C52 C16 100.3(3) . . . . ?
C25 C30 C52 C16 -72.6(3) . . . . ?
C29 C30 C52 C53 -25.5(3) . . . . ?
C25 C30 C52 C53 161.6(2) . . . . ?
C17 C16 C52 C30 -99.6(3) . . . . ?
C15 C16 C52 C30 74.6(3) . . . . ?
C17 C16 C52 C53 27.5(3) . . . . ?
C15 C16 C52 C53 -158.4(2) . . . . ?
C30 C52 C53 C54 -68.9(3) . . . . ?
C16 C52 C53 C54 171.1(2) . . . . ?
C41 C42 C55 C28 103.1(3) . . . . ?
C37 C42 C55 C28 -73.4(3) . . . . ?
C41 C42 C55 C56 -24.1(4) . . . . ?
C37 C42 C55 C56 159.5(2) . . . . ?
C29 C28 C55 C42 -102.6(3) . . . . ?
C27 C28 C55 C42 71.6(3) . . . . ?
C29 C28 C55 C56 24.2(3) . . . . ?
C27 C28 C55 C56 -161.6(2) . . . . ?
C42 C55 C56 C57 -171.4(2) . . . . ?
C28 C55 C56 C57 67.3(3) . . . . ?
C2 C3 C58 C40 100.5(3) . . . . ?
C4 C3 C58 C40 -72.6(3) . . . . ?
C2 C3 C58 C59 -26.7(3) . . . . ?
C4 C3 C58 C59 160.3(2) . . . . ?
C41 C40 C58 C3 -98.7(3) . . . . ?
C39 C40 C58 C3 74.0(3) . . . . ?
C41 C40 C58 C59 27.9(3) . . . . ?
C39 C40 C58 C59 -159.4(2) . . . . ?
C3 C58 C59 C60 -175.5(2) . . . . ?
C40 C58 C59 C60 64.0(3) . . . . ?
C106 C101 C102 C103 -1.6(4) . . . . ?
C149 C101 C102 C103 171.6(3) . . . . ?
C101 C102 C103 C104 0.6(4) . . . . ?
C101 C102 C103 C158 -171.9(3) . . . . ?
C102 C103 C104 C105 1.9(4) . . . . ?
C158 C103 C104 C105 174.8(2) . . . . ?
C102 C103 C104 C148 -173.7(3) . . . . ?
C158 C103 C104 C148 -0.9(4) . . . . ?
C103 C104 C105 C106 -3.5(4) . . . . ?
C148 C104 C105 C106 172.3(3) . . . . ?
C104 C105 C106 C101 2.4(4) . . . . ?
C104 C105 C106 C107 -172.9(3) . . . . ?
C102 C101 C106 C105 0.2(4) . . . . ?
C149 C101 C106 C105 -173.4(2) . . . . ?
C102 C101 C106 C107 175.3(3) . . . . ?
C149 C101 C106 C107 1.7(4) . . . . ?
C105 C106 C107 C112 128.4(3) . . . . ?
C101 C106 C107 C112 -46.8(4) . . . . ?
C105 C106 C107 C108 -43.9(4) . . . . ?
C101 C106 C107 C108 140.9(3) . . . . ?
C112 C107 C108 C109 0.1(4) . . . . ?
C106 C107 C108 C109 172.7(2) . . . . ?
C161 O11 C109 C108 -12.8(4) . . . . ?
C161 O11 C109 C110 167.6(2) . . . . ?
C107 C108 C109 O11 -179.1(2) . . . . ?
C107 C108 C109 C110 0.4(4) . . . . ?
C162 O12 C110 C111 10.5(4) . . . . ?
C162 O12 C110 C109 -168.7(2) . . . . ?
O11 C109 C110 O12 -1.7(3) . . . . ?
C108 C109 C110 O12 178.8(2) . . . . ?
O11 C109 C110 C111 179.2(2) . . . . ?
C108 C109 C110 C111 -0.4(4) . . . . ?
O12 C110 C111 C112 -179.2(2) . . . . ?
C109 C110 C111 C112 -0.2(4) . . . . ?
C108 C107 C112 C111 -0.7(4) . . . . ?
C106 C107 C112 C111 -172.9(2) . . . . ?
C108 C107 C112 C113 173.8(2) . . . . ?
C106 C107 C112 C113 1.6(4) . . . . ?
C110 C111 C112 C107 0.7(4) . . . . ?
C110 C111 C112 C113 -174.1(2) . . . . ?
C107 C112 C113 C114 -132.1(3) . . . . ?
C111 C112 C113 C114 42.4(4) . . . . ?
C107 C112 C113 C118 44.1(4) . . . . ?
C111 C112 C113 C118 -141.4(3) . . . . ?
C118 C113 C114 C115 -2.3(4) . . . . ?
C112 C113 C114 C115 174.0(2) . . . . ?
C113 C114 C115 C116 2.8(4) . . . . ?
C113 C114 C115 C119 -172.5(2) . . . . ?
C114 C115 C116 C117 -1.1(4) . . . . ?
C119 C115 C116 C117 174.1(2) . . . . ?
C114 C115 C116 C152 -173.8(2) . . . . ?
C119 C115 C116 C152 1.4(4) . . . . ?
C115 C116 C117 C118 -0.9(4) . . . . ?
C152 C116 C117 C118 171.5(2) . . . . ?
C116 C117 C118 C113 1.5(4) . . . . ?
C116 C117 C118 C149 -173.6(2) . . . . ?
C114 C113 C118 C117 0.2(4) . . . . ?
C112 C113 C118 C117 -176.1(2) . . . . ?
C114 C113 C118 C149 175.3(2) . . . . ?
C112 C113 C118 C149 -0.9(4) . . . . ?
C114 C115 C119 C124 129.4(3) . . . . ?
C116 C115 C119 C124 -45.7(4) . . . . ?
C114 C115 C119 C120 -43.4(4) . . . . ?
C116 C115 C119 C120 141.5(3) . . . . ?
C124 C119 C120 C121 -0.8(4) . . . . ?
C115 C119 C120 C121 172.2(3) . . . . ?
C163 O13 C121 C120 4.7(4) . . . . ?
C163 O13 C121 C122 -174.3(3) . . . . ?
C119 C120 C121 O13 -178.1(3) . . . . ?
C119 C120 C121 C122 0.8(4) . . . . ?
C164 O14 C122 C123 -11.0(5) . . . . ?
C164 O14 C122 C121 167.9(3) . . . . ?
O13 C121 C122 O14 0.1(4) . . . . ?
C120 C121 C122 O14 -179.0(3) . . . . ?
O13 C121 C122 C123 179.0(3) . . . . ?
C120 C121 C122 C123 0.0(4) . . . . ?
O14 C122 C123 C124 178.1(3) . . . . ?
C121 C122 C123 C124 -0.8(4) . . . . ?
C120 C119 C124 C123 0.0(4) . . . . ?
C115 C119 C124 C123 -172.8(2) . . . . ?
C120 C119 C124 C125 172.9(2) . . . . ?
C115 C119 C124 C125 0.0(4) . . . . ?
C122 C123 C124 C119 0.8(4) . . . . ?
C122 C123 C124 C125 -172.5(3) . . . . ?
C119 C124 C125 C126 -129.6(3) . . . . ?
C123 C124 C125 C126 43.4(4) . . . . ?
C119 C124 C125 C130 45.9(4) . . . . ?
C123 C124 C125 C130 -141.1(3) . . . . ?
C130 C125 C126 C127 -2.3(4) . . . . ?
C124 C125 C126 C127 173.3(3) . . . . ?
C125 C126 C127 C128 2.4(4) . . . . ?
C125 C126 C127 C131 -173.8(2) . . . . ?
C126 C127 C128 C129 -1.0(4) . . . . ?
C131 C127 C128 C129 175.0(2) . . . . ?
C126 C127 C128 C155 -174.6(2) . . . . ?
C131 C127 C128 C155 1.4(4) . . . . ?
C127 C128 C129 C130 -0.5(4) . . . . ?
C155 C128 C129 C130 172.9(2) . . . . ?
C128 C129 C130 C125 0.6(4) . . . . ?
C128 C129 C130 C152 -172.7(2) . . . . ?
C126 C125 C130 C129 0.8(4) . . . . ?
C124 C125 C130 C129 -174.7(3) . . . . ?
C126 C125 C130 C152 174.4(2) . . . . ?
C124 C125 C130 C152 -1.1(4) . . . . ?
C126 C127 C131 C136 132.0(3) . . . . ?
C128 C127 C131 C136 -44.0(4) . . . . ?
C126 C127 C131 C132 -40.1(3) . . . . ?
C128 C127 C131 C132 143.8(3) . . . . ?
C136 C131 C132 C133 0.2(4) . . . . ?
C127 C131 C132 C133 172.7(2) . . . . ?
C165 O15 C133 C132 -6.9(4) . . . . ?
C165 O15 C133 C134 173.0(2) . . . . ?
C131 C132 C133 O15 -177.7(2) . . . . ?
C131 C132 C133 C134 2.5(4) . . . . ?
C166 O16 C134 C135 10.5(4) . . . . ?
C166 O16 C134 C133 -169.8(2) . . . . ?
O15 C133 C134 O16 -2.4(3) . . . . ?
C132 C133 C134 O16 177.5(2) . . . . ?
O15 C133 C134 C135 177.4(2) . . . . ?
C132 C133 C134 C135 -2.7(4) . . . . ?
O16 C134 C135 C136 -180.0(2) . . . . ?
C133 C134 C135 C136 0.3(4) . . . . ?
C132 C131 C136 C135 -2.6(4) . . . . ?
C127 C131 C136 C135 -174.7(2) . . . . ?
C132 C131 C136 C137 169.9(2) . . . . ?
C127 C131 C136 C137 -2.2(4) . . . . ?
C134 C135 C136 C131 2.4(4) . . . . ?
C134 C135 C136 C137 -170.4(2) . . . . ?
C131 C136 C137 C138 -127.5(3) . . . . ?
C135 C136 C137 C138 45.0(3) . . . . ?
C131 C136 C137 C142 45.4(4) . . . . ?
C135 C136 C137 C142 -142.1(2) . . . . ?
C142 C137 C138 C139 -1.1(4) . . . . ?
C136 C137 C138 C139 172.1(2) . . . . ?
C137 C138 C139 C140 2.7(4) . . . . ?
C137 C138 C139 C143 -172.7(2) . . . . ?
C138 C139 C140 C141 -1.6(4) . . . . ?
C143 C139 C140 C141 173.6(2) . . . . ?
C138 C139 C140 C158 -175.7(2) . . . . ?
C143 C139 C140 C158 -0.5(4) . . . . ?
C139 C140 C141 C142 -1.1(4) . . . . ?
C158 C140 C141 C142 172.7(2) . . . . ?
C140 C141 C142 C137 2.8(4) . . . . ?
C140 C141 C142 C155 -172.5(2) . . . . ?
C138 C137 C142 C141 -1.7(4) . . . . ?
C136 C137 C142 C141 -174.6(2) . . . . ?
C138 C137 C142 C155 173.8(2) . . . . ?
C136 C137 C142 C155 0.8(4) . . . . ?
C138 C139 C143 C148 132.6(3) . . . . ?
C140 C139 C143 C148 -42.6(4) . . . . ?
C138 C139 C143 C144 -39.9(3) . . . . ?
C140 C139 C143 C144 145.0(3) . . . . ?
C148 C143 C144 C145 -0.5(4) . . . . ?
C139 C143 C144 C145 172.2(3) . . . . ?
C167 O17 C145 C144 6.6(4) . . . . ?
C167 O17 C145 C146 -172.7(3) . . . . ?
C143 C144 C145 O17 -176.1(3) . . . . ?
C143 C144 C145 C146 3.3(4) . . . . ?
C168 O18 C146 C147 4.1(4) . . . . ?
C168 O18 C146 C145 -176.9(3) . . . . ?
O17 C145 C146 O18 -2.9(4) . . . . ?
C144 C145 C146 O18 177.7(3) . . . . ?
O17 C145 C146 C147 176.1(3) . . . . ?
C144 C145 C146 C147 -3.3(4) . . . . ?
O18 C146 C147 C148 179.6(3) . . . . ?
C145 C146 C147 C148 0.7(4) . . . . ?
C144 C143 C148 C147 -2.1(4) . . . . ?
C139 C143 C148 C147 -174.6(2) . . . . ?
C144 C143 C148 C104 170.3(2) . . . . ?
C139 C143 C148 C104 -2.2(4) . . . . ?
C146 C147 C148 C143 2.1(4) . . . . ?
C146 C147 C148 C104 -170.7(3) . . . . ?
C105 C104 C148 C143 -129.6(3) . . . . ?
C103 C104 C148 C143 46.0(4) . . . . ?
C105 C104 C148 C147 42.9(4) . . . . ?
C103 C104 C148 C147 -141.5(3) . . . . ?
C102 C101 C149 C118 -101.5(3) . . . . ?
C106 C101 C149 C118 71.8(3) . . . . ?
C102 C101 C149 C150 25.0(4) . . . . ?
C106 C101 C149 C150 -161.7(2) . . . . ?
C117 C118 C149 C101 103.0(3) . . . . ?
C113 C118 C149 C101 -72.0(3) . . . . ?
C117 C118 C149 C150 -24.7(3) . . . . ?
C113 C118 C149 C150 160.2(2) . . . . ?
C101 C149 C150 C151 67.3(3) . . . . ?
C118 C149 C150 C151 -171.1(2) . . . . ?
C117 C116 C152 C130 -99.6(3) . . . . ?
C115 C116 C152 C130 72.7(3) . . . . ?
C117 C116 C152 C253 26.9(4) . . . . ?
C115 C116 C152 C253 -160.8(2) . . . . ?
C117 C116 C152 C153 26.9(4) . . . . ?
C115 C116 C152 C153 -160.8(2) . . . . ?
C129 C130 C152 C116 101.0(3) . . . . ?
C125 C130 C152 C116 -72.3(3) . . . . ?
C129 C130 C152 C253 -26.0(4) . . . . ?
C125 C130 C152 C253 160.7(3) . . . . ?
C129 C130 C152 C153 -26.0(4) . . . . ?
C125 C130 C152 C153 160.7(3) . . . . ?
C116 C152 C153 C154 71.5(4) . . . . ?
C130 C152 C153 C154 -167.7(3) . . . . ?
C141 C142 C155 C128 101.3(3) . . . . ?
C137 C142 C155 C128 -73.9(3) . . . . ?
C141 C142 C155 C156 -26.8(3) . . . . ?
C137 C142 C155 C156 157.9(2) . . . . ?
C129 C128 C155 C142 -101.5(3) . . . . ?
C127 C128 C155 C142 71.9(3) . . . . ?
C129 C128 C155 C156 26.4(4) . . . . ?
C127 C128 C155 C156 -160.2(2) . . . . ?
C142 C155 C156 C157 -172.5(2) . . . . ?
C128 C155 C156 C157 65.5(3) . . . . ?
C141 C140 C158 C103 -100.8(3) . . . . ?
C139 C140 C158 C103 73.1(3) . . . . ?
C141 C140 C158 C159 26.2(3) . . . . ?
C139 C140 C158 C159 -159.9(2) . . . . ?
C102 C103 C158 C140 99.9(3) . . . . ?
C104 C103 C158 C140 -72.6(3) . . . . ?
C102 C103 C158 C159 -28.0(4) . . . . ?
C104 C103 C158 C159 159.5(2) . . . . ?
C140 C158 C159 C160 60.9(3) . . . . ?
C103 C158 C159 C160 -177.4(2) . . . . ?
C116 C152 C253 C254 170.6(4) . . . . ?
C130 C152 C253 C254 -68.6(5) . . . . ?







_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, methanol'
