# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_211219f
_database_code_depnum_ccdc_archive 'CCDC 2305620'
loop_
_audit_author_name
_audit_author_address
'Jinchong Xiao'
;Hebei University
China
;
_audit_update_record             
;
2023-11-03 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 Cl2 O2'
_chemical_formula_weight         715.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.0990(18)
_cell_length_b                   15.0514(17)
_cell_length_c                   15.4881(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.330(2)
_cell_angle_gamma                90.00
_cell_volume                     3498.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2622
_cell_measurement_theta_min      2.423
_cell_measurement_theta_max      27.571

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9494
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16617
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1333
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6158
_reflns_number_gt                2883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0959P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0098(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6158
_refine_ls_number_parameters     476
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2290
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.79116(13) 0.75195(13) 0.13479(13) 0.0952(7) Uani 1 1 d . . .
Cl2 Cl 0.93546(13) 0.62734(14) 0.15847(15) 0.1075(8) Uani 1 1 d . . .
O1 O 0.6523(2) 0.4733(2) 1.0646(2) 0.0430(9) Uani 1 1 d . . .
O2 O 0.7286(3) 0.5367(3) 1.1774(2) 0.0644(12) Uani 1 1 d . . .
C1 C 0.6780(3) 0.4778(4) 1.1530(3) 0.0426(13) Uani 1 1 d . . .
C2 C 0.6453(3) 0.4106(3) 1.2059(3) 0.0458(14) Uani 1 1 d . . .
H2 H 0.6663 0.4071 1.2646 0.055 Uiso 1 1 calc R . .
C3 C 0.5849(3) 0.3530(4) 1.1718(3) 0.0457(14) Uani 1 1 d . . .
H3 H 0.5610 0.3121 1.2078 0.055 Uiso 1 1 calc R . .
C4 C 0.5557(3) 0.3525(3) 1.0808(3) 0.0390(13) Uani 1 1 d . . .
C5 C 0.5952(3) 0.4109(3) 1.0289(3) 0.0346(12) Uani 1 1 d . . .
C6 C 0.5754(3) 0.4103(3) 0.9374(3) 0.0335(12) Uani 1 1 d . . .
C7 C 0.6180(3) 0.4688(3) 0.8806(3) 0.0331(12) Uani 1 1 d . . .
C8 C 0.7080(3) 0.5004(3) 0.8951(3) 0.0343(12) Uani 1 1 d . . .
C9 C 0.7741(3) 0.4518(3) 0.9453(3) 0.0397(13) Uani 1 1 d . . .
H9 H 0.7575 0.4046 0.9788 0.048 Uiso 1 1 calc R . .
C10 C 0.8620(3) 0.4720(4) 0.9459(3) 0.0463(14) Uani 1 1 d . . .
H10 H 0.9045 0.4391 0.9804 0.056 Uiso 1 1 calc R . .
C11 C 0.8886(3) 0.5408(4) 0.8959(4) 0.0526(15) Uani 1 1 d . . .
H11 H 0.9487 0.5542 0.8957 0.063 Uiso 1 1 calc R . .
C12 C 0.8255(3) 0.5887(4) 0.8471(4) 0.0513(15) Uani 1 1 d . . .
H12 H 0.8438 0.6347 0.8130 0.062 Uiso 1 1 calc R . .
C13 C 0.7346(3) 0.5723(3) 0.8457(3) 0.0358(12) Uani 1 1 d . . .
C14 C 0.6699(3) 0.6155(3) 0.7848(3) 0.0356(12) Uani 1 1 d . . .
C15 C 0.5978(3) 0.5620(3) 0.7516(3) 0.0339(12) Uani 1 1 d . . .
C16 C 0.5708(3) 0.4874(3) 0.8004(3) 0.0293(11) Uani 1 1 d . . .
C17 C 0.5005(3) 0.4321(3) 0.7653(3) 0.0308(11) Uani 1 1 d . . .
C18 C 0.4539(3) 0.4512(3) 0.6819(3) 0.0333(12) Uani 1 1 d . . .
C19 C 0.3832(3) 0.3973(3) 0.6467(3) 0.0376(12) Uani 1 1 d . . .
C20 C 0.3841(3) 0.3075(3) 0.6812(3) 0.0392(13) Uani 1 1 d . . .
C21 C 0.3531(3) 0.2347(4) 0.6282(4) 0.0499(15) Uani 1 1 d . . .
H21 H 0.3249 0.2455 0.5727 0.060 Uiso 1 1 calc R . .
C22 C 0.3634(4) 0.1503(4) 0.6563(4) 0.0577(16) Uani 1 1 d . . .
H22 H 0.3400 0.1041 0.6209 0.069 Uiso 1 1 calc R . .
C23 C 0.4075(4) 0.1316(4) 0.7354(4) 0.0593(16) Uani 1 1 d . . .
H23 H 0.4146 0.0730 0.7539 0.071 Uiso 1 1 calc R . .
C24 C 0.4413(3) 0.1995(3) 0.7878(4) 0.0485(14) Uani 1 1 d . . .
H24 H 0.4719 0.1862 0.8417 0.058 Uiso 1 1 calc R . .
C25 C 0.4311(3) 0.2878(3) 0.7624(3) 0.0382(12) Uani 1 1 d . . .
C26 C 0.4780(3) 0.3581(3) 0.8109(3) 0.0348(12) Uani 1 1 d . . .
C27 C 0.5067(3) 0.3540(3) 0.9016(3) 0.0345(12) Uani 1 1 d . . .
C28 C 0.4624(3) 0.3001(3) 0.9580(3) 0.0446(13) Uani 1 1 d . . .
H28 H 0.4148 0.2650 0.9352 0.054 Uiso 1 1 calc R . .
C29 C 0.4881(3) 0.2985(4) 1.0441(4) 0.0491(14) Uani 1 1 d . . .
H29 H 0.4596 0.2604 1.0794 0.059 Uiso 1 1 calc R . .
C30 C 0.6774(3) 0.7021(3) 0.7488(3) 0.0399(13) Uani 1 1 d . . .
C31 C 0.6293(3) 0.7184(3) 0.6698(3) 0.0437(14) Uani 1 1 d . . .
H31 H 0.6384 0.7721 0.6425 0.052 Uiso 1 1 calc R . .
C32 C 0.5682(3) 0.6598(3) 0.6284(3) 0.0367(12) Uani 1 1 d . . .
C33 C 0.5465(3) 0.5831(3) 0.6725(3) 0.0306(11) Uani 1 1 d . . .
C34 C 0.4765(3) 0.5286(3) 0.6377(3) 0.0335(12) Uani 1 1 d . . .
C35 C 0.4272(3) 0.5499(3) 0.5582(3) 0.0381(12) Uani 1 1 d . . .
C36 C 0.3500(3) 0.5018(3) 0.5325(3) 0.0414(13) Uani 1 1 d . . .
H36 H 0.3157 0.5187 0.4815 0.050 Uiso 1 1 calc R . .
C37 C 0.3218(3) 0.4311(3) 0.5777(3) 0.0432(13) Uani 1 1 d . . .
C38 C 0.5195(3) 0.6775(3) 0.5458(3) 0.0432(13) Uani 1 1 d . . .
H38 H 0.5342 0.7272 0.5148 0.052 Uiso 1 1 calc R . .
C39 C 0.4535(3) 0.6248(3) 0.5118(3) 0.0400(13) Uani 1 1 d . . .
H39 H 0.4245 0.6375 0.4571 0.048 Uiso 1 1 calc R . .
C40 C 0.7261(3) 0.7818(3) 0.7959(4) 0.0510(15) Uani 1 1 d U . .
C41 C 0.7471(4) 0.7681(4) 0.8944(4) 0.0592(16) Uani 1 1 d U . .
H41A H 0.6974 0.7399 0.9168 0.089 Uiso 1 1 calc R . .
H41B H 0.7580 0.8247 0.9222 0.089 Uiso 1 1 calc R . .
H41C H 0.7990 0.7313 0.9057 0.089 Uiso 1 1 calc R . .
C42 C 0.8102(4) 0.8068(4) 0.7561(4) 0.082(2) Uani 1 1 d U . .
H42A H 0.8520 0.7585 0.7633 0.123 Uiso 1 1 calc R . .
H42B H 0.8362 0.8587 0.7845 0.123 Uiso 1 1 calc R . .
H42C H 0.7957 0.8188 0.6953 0.123 Uiso 1 1 calc R . .
C43 C 0.6626(4) 0.8619(4) 0.7861(4) 0.0728(19) Uani 1 1 d U . .
H43A H 0.6500 0.8768 0.7257 0.109 Uiso 1 1 calc R . .
H43B H 0.6901 0.9117 0.8171 0.109 Uiso 1 1 calc R . .
H43C H 0.6081 0.8472 0.8094 0.109 Uiso 1 1 calc R . .
C44 C 0.2218(3) 0.4051(4) 0.5564(4) 0.0527(15) Uani 1 1 d U . .
C45 C 0.1855(3) 0.3531(4) 0.6283(4) 0.0640(17) Uani 1 1 d U . .
H45A H 0.1216 0.3518 0.6185 0.096 Uiso 1 1 calc R . .
H45B H 0.2036 0.3810 0.6831 0.096 Uiso 1 1 calc R . .
H45C H 0.2082 0.2935 0.6289 0.096 Uiso 1 1 calc R . .
C46 C 0.1670(4) 0.4917(4) 0.5489(5) 0.084(2) Uani 1 1 d U . .
H46A H 0.1046 0.4777 0.5440 0.126 Uiso 1 1 calc R . .
H46B H 0.1800 0.5240 0.4983 0.126 Uiso 1 1 calc R . .
H46C H 0.1823 0.5275 0.5997 0.126 Uiso 1 1 calc R . .
C47 C 0.2038(4) 0.3548(5) 0.4710(4) 0.082(2) Uani 1 1 d U . .
H47A H 0.2378 0.3008 0.4741 0.122 Uiso 1 1 calc R . .
H47B H 0.2206 0.3910 0.4244 0.122 Uiso 1 1 calc R . .
H47C H 0.1414 0.3409 0.4605 0.122 Uiso 1 1 calc R . .
C48 C 0.8451(4) 0.6655(4) 0.0920(4) 0.0686(18) Uani 1 1 d . . .
H48A H 0.8648 0.6843 0.0373 0.082 Uiso 1 1 calc R . .
H48B H 0.8034 0.6169 0.0797 0.082 Uiso 1 1 calc R . .


_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 C48 1.708(6) . ?
Cl2 C48 1.715(6) . ?
O1 C5 1.350(5) . ?
O1 C1 1.384(6) . ?
O2 C1 1.204(6) . ?
C1 C2 1.424(7) . ?
C2 C3 1.325(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.430(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(6) . ?
C4 C29 1.377(7) . ?
C5 C6 1.416(6) . ?
C6 C27 1.405(6) . ?
C6 C7 1.445(6) . ?
C7 C16 1.390(6) . ?
C7 C8 1.435(6) . ?
C8 C9 1.401(6) . ?
C8 C13 1.409(6) . ?
C9 C10 1.361(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.436(6) . ?
C14 C15 1.406(6) . ?
C14 C30 1.428(6) . ?
C15 C33 1.412(6) . ?
C15 C16 1.438(6) . ?
C16 C17 1.410(6) . ?
C17 C26 1.381(6) . ?
C17 C18 1.432(6) . ?
C18 C19 1.403(6) . ?
C18 C34 1.411(6) . ?
C19 C37 1.429(6) . ?
C19 C20 1.453(7) . ?
C20 C25 1.407(6) . ?
C20 C21 1.417(6) . ?
C21 C22 1.347(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.438(6) . ?
C26 C27 1.425(6) . ?
C27 C28 1.412(6) . ?
C28 C29 1.348(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.375(6) . ?
C30 C40 1.547(7) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.398(6) . ?
C32 C38 1.428(6) . ?
C33 C34 1.398(6) . ?
C34 C35 1.403(6) . ?
C35 C36 1.393(6) . ?
C35 C39 1.418(7) . ?
C36 C37 1.367(7) . ?
C36 H36 0.9300 . ?
C37 C44 1.558(7) . ?
C38 C39 1.335(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C42 1.519(7) . ?
C40 C43 1.537(7) . ?
C40 C41 1.538(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.512(7) . ?
C44 C47 1.523(7) . ?
C44 C46 1.542(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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
C5 O1 C1 122.4(4) . . ?
O2 C1 O1 116.5(5) . . ?
O2 C1 C2 126.3(5) . . ?
O1 C1 C2 117.2(5) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C29 119.2(5) . . ?
C5 C4 C3 117.9(5) . . ?
C29 C4 C3 122.9(5) . . ?
O1 C5 C4 120.4(5) . . ?
O1 C5 C6 118.0(4) . . ?
C4 C5 C6 121.6(4) . . ?
C27 C6 C5 117.7(4) . . ?
C27 C6 C7 119.0(4) . . ?
C5 C6 C7 123.1(4) . . ?
C16 C7 C8 117.2(4) . . ?
C16 C7 C6 116.6(4) . . ?
C8 C7 C6 125.8(4) . . ?
C9 C8 C13 118.4(4) . . ?
C9 C8 C7 121.2(4) . . ?
C13 C8 C7 119.4(4) . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 123.0(5) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C8 117.8(5) . . ?
C12 C13 C14 121.8(5) . . ?
C8 C13 C14 119.4(4) . . ?
C15 C14 C30 118.1(4) . . ?
C15 C14 C13 115.1(4) . . ?
C30 C14 C13 126.4(4) . . ?
C14 C15 C33 121.2(4) . . ?
C14 C15 C16 120.5(4) . . ?
C33 C15 C16 118.2(4) . . ?
C7 C16 C17 121.0(4) . . ?
C7 C16 C15 118.7(4) . . ?
C17 C16 C15 120.2(4) . . ?
C26 C17 C16 119.8(4) . . ?
C26 C17 C18 120.0(4) . . ?
C16 C17 C18 120.2(4) . . ?
C19 C18 C34 120.3(4) . . ?
C19 C18 C17 120.8(4) . . ?
C34 C18 C17 118.9(4) . . ?
C18 C19 C37 119.2(5) . . ?
C18 C19 C20 114.8(4) . . ?
C37 C19 C20 125.8(4) . . ?
C25 C20 C21 117.2(5) . . ?
C25 C20 C19 120.6(4) . . ?
C21 C20 C19 121.1(5) . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 119.0(5) . . ?
C24 C25 C26 121.6(5) . . ?
C20 C25 C26 118.8(4) . . ?
C17 C26 C27 118.3(4) . . ?
C17 C26 C25 117.5(5) . . ?
C27 C26 C25 124.2(4) . . ?
C6 C27 C28 118.8(5) . . ?
C6 C27 C26 119.6(4) . . ?
C28 C27 C26 121.4(4) . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C4 121.1(5) . . ?
C28 C29 H29 119.5 . . ?
C4 C29 H29 119.5 . . ?
C31 C30 C14 117.0(5) . . ?
C31 C30 C40 117.3(4) . . ?
C14 C30 C40 125.3(4) . . ?
C30 C31 C32 124.0(5) . . ?
C30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 C38 123.2(5) . . ?
C33 C32 C38 117.8(5) . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 C15 121.4(4) . . ?
C32 C33 C15 118.3(4) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 C18 120.7(4) . . ?
C35 C34 C18 118.7(4) . . ?
C36 C35 C34 118.6(5) . . ?
C36 C35 C39 122.7(5) . . ?
C34 C35 C39 118.4(5) . . ?
C37 C36 C35 123.8(5) . . ?
C37 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C36 C37 C19 116.5(4) . . ?
C36 C37 C44 115.9(5) . . ?
C19 C37 C44 127.0(5) . . ?
C39 C38 C32 122.1(5) . . ?
C39 C38 H38 119.0 . . ?
C32 C38 H38 119.0 . . ?
C38 C39 C35 120.7(5) . . ?
C38 C39 H39 119.6 . . ?
C35 C39 H39 119.6 . . ?
C42 C40 C43 107.9(5) . . ?
C42 C40 C41 110.2(5) . . ?
C43 C40 C41 105.1(5) . . ?
C42 C40 C30 112.1(5) . . ?
C43 C40 C30 107.6(4) . . ?
C41 C40 C30 113.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C47 109.7(5) . . ?
C45 C44 C46 105.0(5) . . ?
C47 C44 C46 108.1(5) . . ?
C45 C44 C37 113.3(5) . . ?
C47 C44 C37 112.6(5) . . ?
C46 C44 C37 107.6(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl1 C48 Cl2 113.8(4) . . ?
Cl1 C48 H48A 108.8 . . ?
Cl2 C48 H48A 108.8 . . ?
Cl1 C48 H48B 108.8 . . ?
Cl2 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?

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
C5 O1 C1 O2 -179.4(4) . . . . ?
C5 O1 C1 C2 3.0(6) . . . . ?
O2 C1 C2 C3 175.3(5) . . . . ?
O1 C1 C2 C3 -7.4(7) . . . . ?
C1 C2 C3 C4 4.4(8) . . . . ?
C2 C3 C4 C5 3.0(7) . . . . ?
C2 C3 C4 C29 -174.7(5) . . . . ?
C1 O1 C5 C4 4.4(7) . . . . ?
C1 O1 C5 C6 -178.0(4) . . . . ?
C29 C4 C5 O1 170.3(4) . . . . ?
C3 C4 C5 O1 -7.4(7) . . . . ?
C29 C4 C5 C6 -7.2(7) . . . . ?
C3 C4 C5 C6 175.1(4) . . . . ?
O1 C5 C6 C27 -171.0(4) . . . . ?
C4 C5 C6 C27 6.6(7) . . . . ?
O1 C5 C6 C7 4.6(7) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
C27 C6 C7 C16 20.4(6) . . . . ?
C5 C6 C7 C16 -155.0(4) . . . . ?
C27 C6 C7 C8 -151.6(5) . . . . ?
C5 C6 C7 C8 32.9(7) . . . . ?
C16 C7 C8 C9 -145.5(5) . . . . ?
C6 C7 C8 C9 26.5(7) . . . . ?
C16 C7 C8 C13 22.5(6) . . . . ?
C6 C7 C8 C13 -165.5(5) . . . . ?
C13 C8 C9 C10 -0.8(7) . . . . ?
C7 C8 C9 C10 167.3(5) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C11 C12 C13 C8 -2.3(8) . . . . ?
C11 C12 C13 C14 -171.3(5) . . . . ?
C9 C8 C13 C12 2.3(7) . . . . ?
C7 C8 C13 C12 -166.0(4) . . . . ?
C9 C8 C13 C14 171.5(4) . . . . ?
C7 C8 C13 C14 3.2(7) . . . . ?
C12 C13 C14 C15 142.0(5) . . . . ?
C8 C13 C14 C15 -26.7(6) . . . . ?
C12 C13 C14 C30 -30.6(8) . . . . ?
C8 C13 C14 C30 160.7(5) . . . . ?
C30 C14 C15 C33 14.8(7) . . . . ?
C13 C14 C15 C33 -158.4(4) . . . . ?
C30 C14 C15 C16 -161.1(4) . . . . ?
C13 C14 C15 C16 25.7(6) . . . . ?
C8 C7 C16 C17 153.4(4) . . . . ?
C6 C7 C16 C17 -19.4(6) . . . . ?
C8 C7 C16 C15 -23.7(6) . . . . ?
C6 C7 C16 C15 163.5(4) . . . . ?
C14 C15 C16 C7 -0.6(6) . . . . ?
C33 C15 C16 C7 -176.6(4) . . . . ?
C14 C15 C16 C17 -177.7(4) . . . . ?
C33 C15 C16 C17 6.3(6) . . . . ?
C7 C16 C17 C26 -0.2(7) . . . . ?
C15 C16 C17 C26 176.8(4) . . . . ?
C7 C16 C17 C18 -178.6(4) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C26 C17 C18 C19 2.2(7) . . . . ?
C16 C17 C18 C19 -179.3(4) . . . . ?
C26 C17 C18 C34 178.3(4) . . . . ?
C16 C17 C18 C34 -3.3(6) . . . . ?
C34 C18 C19 C37 -14.5(7) . . . . ?
C17 C18 C19 C37 161.5(4) . . . . ?
C34 C18 C19 C20 161.0(4) . . . . ?
C17 C18 C19 C20 -23.0(6) . . . . ?
C18 C19 C20 C25 21.6(6) . . . . ?
C37 C19 C20 C25 -163.2(5) . . . . ?
C18 C19 C20 C21 -146.0(5) . . . . ?
C37 C19 C20 C21 29.2(7) . . . . ?
C25 C20 C21 C22 3.9(7) . . . . ?
C19 C20 C21 C22 171.9(5) . . . . ?
C20 C21 C22 C23 -2.8(8) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C23 C24 C25 C20 0.6(7) . . . . ?
C23 C24 C25 C26 -170.2(5) . . . . ?
C21 C20 C25 C24 -2.7(7) . . . . ?
C19 C20 C25 C24 -170.8(4) . . . . ?
C21 C20 C25 C26 168.4(4) . . . . ?
C19 C20 C25 C26 0.3(7) . . . . ?
C16 C17 C26 C27 18.9(6) . . . . ?
C18 C17 C26 C27 -162.7(4) . . . . ?
C16 C17 C26 C25 -157.8(4) . . . . ?
C18 C17 C26 C25 20.7(6) . . . . ?
C24 C25 C26 C17 149.1(5) . . . . ?
C20 C25 C26 C17 -21.8(6) . . . . ?
C24 C25 C26 C27 -27.4(7) . . . . ?
C20 C25 C26 C27 161.8(4) . . . . ?
C5 C6 C27 C28 -1.3(6) . . . . ?
C7 C6 C27 C28 -177.0(4) . . . . ?
C5 C6 C27 C26 173.3(4) . . . . ?
C7 C6 C27 C26 -2.4(7) . . . . ?
C17 C26 C27 C6 -17.4(7) . . . . ?
C25 C26 C27 C6 159.0(4) . . . . ?
C17 C26 C27 C28 157.1(4) . . . . ?
C25 C26 C27 C28 -26.5(7) . . . . ?
C6 C27 C28 C29 -3.4(7) . . . . ?
C26 C27 C28 C29 -177.9(5) . . . . ?
C27 C28 C29 C4 3.0(8) . . . . ?
C5 C4 C29 C28 2.3(8) . . . . ?
C3 C4 C29 C28 179.9(5) . . . . ?
C15 C14 C30 C31 -17.4(7) . . . . ?
C13 C14 C30 C31 155.0(5) . . . . ?
C15 C14 C30 C40 155.2(5) . . . . ?
C13 C14 C30 C40 -32.4(8) . . . . ?
C14 C30 C31 C32 7.0(7) . . . . ?
C40 C30 C31 C32 -166.2(5) . . . . ?
C30 C31 C32 C33 6.8(7) . . . . ?
C30 C31 C32 C38 -179.3(5) . . . . ?
C31 C32 C33 C34 171.4(4) . . . . ?
C38 C32 C33 C34 -2.8(7) . . . . ?
C31 C32 C33 C15 -9.7(7) . . . . ?
C38 C32 C33 C15 176.1(4) . . . . ?
C14 C15 C33 C34 177.8(4) . . . . ?
C16 C15 C33 C34 -6.2(7) . . . . ?
C14 C15 C33 C32 -1.1(7) . . . . ?
C16 C15 C33 C32 174.9(4) . . . . ?
C32 C33 C34 C35 0.0(7) . . . . ?
C15 C33 C34 C35 -178.9(4) . . . . ?
C32 C33 C34 C18 -179.8(4) . . . . ?
C15 C33 C34 C18 1.3(7) . . . . ?
C19 C18 C34 C33 179.5(4) . . . . ?
C17 C18 C34 C33 3.5(7) . . . . ?
C19 C18 C34 C35 -0.2(7) . . . . ?
C17 C18 C34 C35 -176.3(4) . . . . ?
C33 C34 C35 C36 -170.3(4) . . . . ?
C18 C34 C35 C36 9.5(7) . . . . ?
C33 C34 C35 C39 3.8(7) . . . . ?
C18 C34 C35 C39 -176.5(4) . . . . ?
C34 C35 C36 C37 -3.9(8) . . . . ?
C39 C35 C36 C37 -177.8(5) . . . . ?
C35 C36 C37 C19 -10.5(7) . . . . ?
C35 C36 C37 C44 161.4(5) . . . . ?
C18 C19 C37 C36 19.5(7) . . . . ?
C20 C19 C37 C36 -155.4(5) . . . . ?
C18 C19 C37 C44 -151.3(5) . . . . ?
C20 C19 C37 C44 33.7(8) . . . . ?
C31 C32 C38 C39 -172.0(5) . . . . ?
C33 C32 C38 C39 1.9(7) . . . . ?
C32 C38 C39 C35 1.9(7) . . . . ?
C36 C35 C39 C38 169.1(5) . . . . ?
C34 C35 C39 C38 -4.7(7) . . . . ?
C31 C30 C40 C42 -76.3(6) . . . . ?
C14 C30 C40 C42 111.1(6) . . . . ?
C31 C30 C40 C43 42.1(6) . . . . ?
C14 C30 C40 C43 -130.5(5) . . . . ?
C31 C30 C40 C41 158.0(5) . . . . ?
C14 C30 C40 C41 -14.6(7) . . . . ?
C36 C37 C44 C45 -158.0(5) . . . . ?
C19 C37 C44 C45 13.0(8) . . . . ?
C36 C37 C44 C47 76.7(6) . . . . ?
C19 C37 C44 C47 -112.3(6) . . . . ?
C36 C37 C44 C46 -42.4(6) . . . . ?
C19 C37 C44 C46 128.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_221118a
_database_code_depnum_ccdc_archive 'CCDC 2305621'
loop_
_audit_author_name
_audit_author_address
'Jinchong Xiao'
;Hebei University
China
;
_audit_update_record             
;
2023-11-03 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H25.50 O2'
_chemical_formula_weight         520.09

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   18.0865(18)
_cell_length_b                   18.3505(19)
_cell_length_c                   19.254(2)
_cell_angle_alpha                100.696(3)
_cell_angle_beta                 102.593(3)
_cell_angle_gamma                93.475(2)
_cell_volume                     6094.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4955
_cell_measurement_theta_min      2.581
_cell_measurement_theta_max      26.947

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2180
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30292
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.02
_reflns_number_total             21102
_reflns_number_gt                9237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1146P)²+3.3234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21102
_refine_ls_number_parameters     1482
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.3034
_refine_ls_wR_factor_gt          0.2629
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.07238(19) 0.72625(18) 1.03253(19) 0.0478(9) Uani 1 1 d . . .
O2 O 0.0857(2) 0.8442(2) 1.0896(2) 0.0734(13) Uani 1 1 d . . .
O3 O 0.3013(3) 0.0387(3) 0.3198(2) 0.0802(13) Uani 1 1 d . . .
O4 O 0.3480(4) -0.0385(4) 0.2399(3) 0.125(2) Uani 1 1 d . . .
O5 O 0.3399(2) 0.3618(2) 0.2483(2) 0.0616(11) Uani 1 1 d . . .
O6 O 0.4478(2) 0.4345(3) 0.2644(3) 0.0812(14) Uani 1 1 d . . .
O7 O 0.2728(2) 0.07067(19) 0.0197(2) 0.0542(10) Uani 1 1 d . . .
O8 O 0.1475(2) 0.0667(3) 0.0038(2) 0.0746(13) Uani 1 1 d . . .
C1 C 0.0421(4) 0.7929(3) 1.0523(3) 0.0542(15) Uani 1 1 d . . .
C2 C -0.0398(4) 0.7927(3) 1.0241(3) 0.0628(17) Uani 1 1 d . . .
H2 H -0.0631 0.8358 1.0348 0.075 Uiso 1 1 calc R . .
C3 C -0.0815(3) 0.7300(3) 0.9824(3) 0.0581(15) Uani 1 1 d . . .
H3 H -0.1335 0.7312 0.9650 0.070 Uiso 1 1 calc R . .
C4 C -0.0490(3) 0.6616(3) 0.9636(3) 0.0470(13) Uani 1 1 d . . .
C5 C 0.0294(3) 0.6616(3) 0.9898(3) 0.0418(13) Uani 1 1 d . . .
C6 C 0.0693(3) 0.5972(2) 0.9724(3) 0.0382(12) Uani 1 1 d . . .
C7 C 0.0250(3) 0.5353(3) 0.9193(3) 0.0424(13) Uani 1 1 d . . .
C8 C -0.0565(3) 0.5345(3) 0.8994(3) 0.0514(14) Uani 1 1 d . . .
H8 H -0.0858 0.4913 0.8715 0.062 Uiso 1 1 calc R . .
C9 C -0.0920(3) 0.5956(3) 0.9206(3) 0.0542(15) Uani 1 1 d . . .
H9 H -0.1448 0.5937 0.9066 0.065 Uiso 1 1 calc R . .
C10 C 0.1484(3) 0.5910(3) 1.0043(3) 0.0397(12) Uani 1 1 d . . .
C11 C 0.1821(3) 0.5285(2) 0.9756(3) 0.0402(12) Uani 1 1 d . . .
C12 C 0.2540(3) 0.5033(3) 1.0128(3) 0.0417(13) Uani 1 1 d . . .
C13 C 0.2794(3) 0.5190(3) 1.0900(3) 0.0496(14) Uani 1 1 d . . .
H13 H 0.2521 0.5488 1.1177 0.060 Uiso 1 1 calc R . .
C14 C 0.3430(3) 0.4915(3) 1.1248(3) 0.0575(16) Uani 1 1 d . . .
H14 H 0.3579 0.5025 1.1753 0.069 Uiso 1 1 calc R . .
C15 C 0.3860(3) 0.4464(3) 1.0842(4) 0.0624(16) Uani 1 1 d . . .
H15 H 0.4303 0.4296 1.1075 0.075 Uiso 1 1 calc R . .
C16 C 0.3616(3) 0.4279(3) 1.0097(4) 0.0590(16) Uani 1 1 d . . .
H16 H 0.3891 0.3971 0.9832 0.071 Uiso 1 1 calc R . .
C17 C 0.2957(3) 0.4543(3) 0.9724(3) 0.0451(13) Uani 1 1 d . . .
C18 C 0.2672(3) 0.4320(3) 0.8927(3) 0.0450(13) Uani 1 1 d . . .
C19 C 0.3144(3) 0.4007(3) 0.8470(4) 0.0606(16) Uani 1 1 d . . .
H19 H 0.3639 0.3929 0.8681 0.073 Uiso 1 1 calc R . .
C20 C 0.2886(4) 0.3817(4) 0.7725(4) 0.0744(19) Uani 1 1 d . . .
H20 H 0.3200 0.3603 0.7438 0.089 Uiso 1 1 calc R . .
C21 C 0.2153(4) 0.3947(3) 0.7405(4) 0.0683(18) Uani 1 1 d . . .
H21 H 0.1984 0.3840 0.6902 0.082 Uiso 1 1 calc R . .
C22 C 0.1670(3) 0.4239(3) 0.7839(3) 0.0558(15) Uani 1 1 d . . .
H22 H 0.1176 0.4313 0.7620 0.067 Uiso 1 1 calc R . .
C23 C 0.1920(3) 0.4422(3) 0.8602(3) 0.0443(13) Uani 1 1 d . . .
C24 C 0.1431(3) 0.4812(3) 0.9068(3) 0.0412(12) Uani 1 1 d . . .
C25 C 0.0636(3) 0.4771(3) 0.8847(3) 0.0439(13) Uani 1 1 d . . .
C26 C 0.1964(3) 0.6500(3) 1.0652(3) 0.0418(13) Uani 1 1 d . . .
C27 C 0.1789(3) 0.6702(3) 1.1341(3) 0.0506(14) Uani 1 1 d . . .
H27 H 0.1351 0.6474 1.1423 0.061 Uiso 1 1 calc R . .
C28 C 0.2252(4) 0.7227(3) 1.1888(3) 0.0645(17) Uani 1 1 d . . .
H28 H 0.2125 0.7353 1.2335 0.077 Uiso 1 1 calc R . .
C29 C 0.2917(4) 0.7574(3) 1.1775(4) 0.0673(18) Uani 1 1 d . . .
H29 H 0.3235 0.7925 1.2149 0.081 Uiso 1 1 calc R . .
C30 C 0.3101(3) 0.7391(3) 1.1100(4) 0.0594(16) Uani 1 1 d . . .
H30 H 0.3535 0.7628 1.1020 0.071 Uiso 1 1 calc R . .
C31 C 0.2634(3) 0.6852(3) 1.0545(3) 0.0495(14) Uani 1 1 d . . .
H31 H 0.2765 0.6724 1.0101 0.059 Uiso 1 1 calc R . .
C32 C 0.0186(3) 0.4122(3) 0.8279(3) 0.0463(13) Uani 1 1 d . . .
C33 C -0.0333(3) 0.4198(3) 0.7647(3) 0.0558(15) Uani 1 1 d . . .
H33 H -0.0414 0.4672 0.7560 0.067 Uiso 1 1 calc R . .
C34 C -0.0727(3) 0.3582(4) 0.7153(3) 0.0673(17) Uani 1 1 d . . .
H34 H -0.1069 0.3646 0.6737 0.081 Uiso 1 1 calc R . .
C35 C -0.0618(4) 0.2869(4) 0.7270(4) 0.0714(19) Uani 1 1 d . . .
H35 H -0.0885 0.2455 0.6934 0.086 Uiso 1 1 calc R . .
C36 C -0.0114(4) 0.2778(3) 0.7884(4) 0.0642(17) Uani 1 1 d . . .
H36 H -0.0040 0.2301 0.7964 0.077 Uiso 1 1 calc R . .
C37 C 0.0289(3) 0.3396(3) 0.8388(3) 0.0525(14) Uani 1 1 d . . .
H37 H 0.0630 0.3326 0.8802 0.063 Uiso 1 1 calc R . .
C38 C 0.2899(6) -0.0256(4) 0.2617(4) 0.089(2) Uani 1 1 d . . .
C39 C 0.2156(5) -0.0629(4) 0.2368(4) 0.088(2) Uani 1 1 d . . .
H39 H 0.2058 -0.1030 0.1975 0.106 Uiso 1 1 calc R . .
C40 C 0.1581(5) -0.0422(4) 0.2682(4) 0.088(2) Uani 1 1 d . . .
H40 H 0.1099 -0.0685 0.2513 0.105 Uiso 1 1 calc R . .
C41 C 0.1722(4) 0.0217(4) 0.3289(4) 0.0732(19) Uani 1 1 d . . .
C42 C 0.2435(4) 0.0602(4) 0.3537(4) 0.0657(17) Uani 1 1 d . . .
C43 C 0.2623(3) 0.1257(3) 0.4129(3) 0.0586(16) Uani 1 1 d . . .
C44 C 0.1979(4) 0.1539(3) 0.4376(3) 0.0622(16) Uani 1 1 d . . .
C45 C 0.1249(4) 0.1100(4) 0.4140(4) 0.0718(18) Uani 1 1 d . . .
H45 H 0.0849 0.1257 0.4344 0.086 Uiso 1 1 calc R . .
C46 C 0.1130(4) 0.0461(4) 0.3627(4) 0.077(2) Uani 1 1 d . . .
H46 H 0.0658 0.0180 0.3495 0.093 Uiso 1 1 calc R . .
C47 C 0.3368(4) 0.1608(4) 0.4496(3) 0.0641(17) Uani 1 1 d . . .
C48 C 0.3461(4) 0.2258(4) 0.5060(3) 0.0638(17) Uani 1 1 d . . .
C49 C 0.4183(4) 0.2528(4) 0.5627(3) 0.0664(17) Uani 1 1 d . . .
C50 C 0.4729(4) 0.2041(5) 0.5819(4) 0.090(2) Uani 1 1 d . . .
H50 H 0.4661 0.1556 0.5549 0.108 Uiso 1 1 calc R . .
C51 C 0.5366(5) 0.2255(6) 0.6395(4) 0.103(3) Uani 1 1 d . . .
H51 H 0.5717 0.1921 0.6512 0.124 Uiso 1 1 calc R . .
C52 C 0.5464(5) 0.2989(6) 0.6795(5) 0.107(3) Uani 1 1 d . . .
H52 H 0.5894 0.3151 0.7171 0.128 Uiso 1 1 calc R . .
C53 C 0.4926(5) 0.3473(5) 0.6634(4) 0.093(2) Uani 1 1 d . . .
H53 H 0.4989 0.3953 0.6916 0.112 Uiso 1 1 calc R . .
C54 C 0.4288(4) 0.3252(4) 0.6054(3) 0.0723(19) Uani 1 1 d . . .
C55 C 0.3693(4) 0.3756(4) 0.5932(3) 0.0704(19) Uani 1 1 d . . .
C56 C 0.3841(5) 0.4528(5) 0.6216(4) 0.090(2) Uani 1 1 d . . .
H56 H 0.4327 0.4723 0.6487 0.108 Uiso 1 1 calc R . .
C57 C 0.3281(6) 0.5007(5) 0.6103(4) 0.101(3) Uani 1 1 d . . .
H57 H 0.3392 0.5515 0.6299 0.121 Uiso 1 1 calc R . .
C58 C 0.2553(5) 0.4724(4) 0.5694(4) 0.089(2) Uani 1 1 d . . .
H58 H 0.2175 0.5043 0.5622 0.107 Uiso 1 1 calc R . .
C59 C 0.2390(4) 0.3971(4) 0.5394(4) 0.0762(19) Uani 1 1 d . . .
H59 H 0.1904 0.3792 0.5113 0.091 Uiso 1 1 calc R . .
C60 C 0.2951(4) 0.3460(4) 0.5508(3) 0.0666(17) Uani 1 1 d . . .
C61 C 0.2807(4) 0.2654(3) 0.5142(3) 0.0580(15) Uani 1 1 d . . .
C62 C 0.2075(4) 0.2263(3) 0.4846(3) 0.0617(16) Uani 1 1 d . . .
C63 C 0.4058(4) 0.1314(4) 0.4276(3) 0.0759(19) Uani 1 1 d . . .
C64 C 0.4514(5) 0.1756(5) 0.3974(4) 0.102(3) Uani 1 1 d . . .
H64 H 0.4392 0.2233 0.3933 0.122 Uiso 1 1 calc R . .
C65 C 0.5144(6) 0.1499(8) 0.3735(5) 0.136(4) Uani 1 1 d . . .
H65 H 0.5438 0.1790 0.3527 0.163 Uiso 1 1 calc R . .
C66 C 0.5312(7) 0.0788(10) 0.3824(6) 0.155(5) Uani 1 1 d . . .
H66 H 0.5732 0.0606 0.3672 0.186 Uiso 1 1 calc R . .
C67 C 0.4896(7) 0.0348(7) 0.4120(5) 0.129(4) Uani 1 1 d . . .
H67 H 0.5029 -0.0125 0.4170 0.155 Uiso 1 1 calc R . .
C68 C 0.4266(5) 0.0610(5) 0.4348(4) 0.097(2) Uani 1 1 d . . .
H68 H 0.3979 0.0310 0.4554 0.117 Uiso 1 1 calc R . .
C69 C 0.1357(4) 0.2559(3) 0.5016(4) 0.0665(17) Uani 1 1 d . . .
C70 C 0.1239(4) 0.2609(4) 0.5719(4) 0.079(2) Uani 1 1 d . . .
H70 H 0.1609 0.2481 0.6081 0.094 Uiso 1 1 calc R . .
C71 C 0.0562(6) 0.2850(5) 0.5876(5) 0.106(3) Uani 1 1 d . . .
H71 H 0.0481 0.2885 0.6341 0.127 Uiso 1 1 calc R . .
C72 C 0.0016(5) 0.3035(5) 0.5330(8) 0.118(3) Uani 1 1 d . . .
H72 H -0.0434 0.3194 0.5433 0.142 Uiso 1 1 calc R . .
C73 C 0.0127(5) 0.2989(4) 0.4624(6) 0.105(3) Uani 1 1 d . . .
H73 H -0.0241 0.3124 0.4266 0.126 Uiso 1 1 calc R . .
C74 C 0.0796(4) 0.2737(4) 0.4468(4) 0.080(2) Uani 1 1 d . . .
H74 H 0.0868 0.2687 0.3999 0.096 Uiso 1 1 calc R . .
C75 C 0.4177(4) 0.3708(4) 0.2473(3) 0.0678(18) Uani 1 1 d . . .
C76 C 0.4506(4) 0.3034(5) 0.2266(4) 0.083(2) Uani 1 1 d . . .
H76 H 0.5012 0.3063 0.2232 0.100 Uiso 1 1 calc R . .
C77 C 0.4105(4) 0.2362(4) 0.2119(4) 0.080(2) Uani 1 1 d . . .
H77 H 0.4335 0.1939 0.1971 0.096 Uiso 1 1 calc R . .
C78 C 0.3324(3) 0.2276(4) 0.2184(3) 0.0625(16) Uani 1 1 d . . .
C79 C 0.2988(3) 0.2927(3) 0.2374(3) 0.0556(15) Uani 1 1 d . . .
C80 C 0.2205(3) 0.2912(3) 0.2452(3) 0.0493(14) Uani 1 1 d . . .
C81 C 0.1759(3) 0.2192(3) 0.2227(3) 0.0510(14) Uani 1 1 d . . .
C82 C 0.2134(4) 0.1528(3) 0.2079(3) 0.0651(17) Uani 1 1 d . . .
H82 H 0.1862 0.1062 0.1998 0.078 Uiso 1 1 calc R . .
C83 C 0.2893(4) 0.1576(4) 0.2055(3) 0.0716(18) Uani 1 1 d . . .
H83 H 0.3123 0.1142 0.1952 0.086 Uiso 1 1 calc R . .
C84 C 0.1860(3) 0.3556(3) 0.2753(3) 0.0476(14) Uani 1 1 d . . .
C85 C 0.1071(3) 0.3491(3) 0.2718(3) 0.0473(13) Uani 1 1 d . . .
C86 C 0.0677(3) 0.4053(3) 0.3141(3) 0.0494(14) Uani 1 1 d . . .
C87 C 0.1064(4) 0.4557(3) 0.3786(3) 0.0595(16) Uani 1 1 d . . .
H87 H 0.1591 0.4577 0.3935 0.071 Uiso 1 1 calc R . .
C88 C 0.0668(4) 0.5029(4) 0.4206(4) 0.0722(18) Uani 1 1 d . . .
H88 H 0.0936 0.5356 0.4627 0.087 Uiso 1 1 calc R . .
C89 C -0.0116(4) 0.5008(4) 0.3997(4) 0.0761(19) Uani 1 1 d . . .
H89 H -0.0376 0.5330 0.4267 0.091 Uiso 1 1 calc R . .
C90 C -0.0504(4) 0.4511(3) 0.3391(4) 0.0656(17) Uani 1 1 d . . .
H90 H -0.1033 0.4488 0.3264 0.079 Uiso 1 1 calc R . .
C91 C -0.0127(3) 0.4022(3) 0.2941(3) 0.0535(15) Uani 1 1 d . . .
C92 C -0.0573(3) 0.3490(3) 0.2294(3) 0.0509(14) Uani 1 1 d . . .
C93 C -0.1329(3) 0.3561(4) 0.1963(4) 0.0636(17) Uani 1 1 d . . .
H93 H -0.1561 0.3962 0.2160 0.076 Uiso 1 1 calc R . .
C94 C -0.1743(4) 0.3057(4) 0.1354(4) 0.0655(17) Uani 1 1 d . . .
H94 H -0.2250 0.3110 0.1157 0.079 Uiso 1 1 calc R . .
C95 C -0.1388(3) 0.2469(3) 0.1042(3) 0.0608(16) Uani 1 1 d . . .
H95 H -0.1657 0.2132 0.0628 0.073 Uiso 1 1 calc R . .
C96 C -0.0640(3) 0.2385(3) 0.1345(3) 0.0534(15) Uani 1 1 d . . .
H96 H -0.0410 0.1997 0.1123 0.064 Uiso 1 1 calc R . .
C97 C -0.0217(3) 0.2870(3) 0.1980(3) 0.0493(14) Uani 1 1 d . . .
C98 C 0.0604(3) 0.2823(3) 0.2285(3) 0.0473(14) Uani 1 1 d . . .
C99 C 0.0950(3) 0.2159(3) 0.2140(3) 0.0492(14) Uani 1 1 d . . .
C100 C 0.2372(3) 0.4267(3) 0.3119(3) 0.0528(14) Uani 1 1 d . . .
C101 C 0.2935(4) 0.4299(4) 0.3758(3) 0.0707(18) Uani 1 1 d . . .
H101 H 0.2995 0.3877 0.3959 0.085 Uiso 1 1 calc R . .
C102 C 0.3397(4) 0.4950(5) 0.4087(4) 0.097(3) Uani 1 1 d . . .
H102 H 0.3765 0.4964 0.4512 0.116 Uiso 1 1 calc R . .
C103 C 0.3320(5) 0.5592(5) 0.3792(6) 0.110(3) Uani 1 1 d . . .
H103 H 0.3637 0.6029 0.4014 0.132 Uiso 1 1 calc R . .
C104 C 0.2770(5) 0.5563(4) 0.3170(5) 0.094(2) Uani 1 1 d . . .
H104 H 0.2714 0.5985 0.2968 0.113 Uiso 1 1 calc R . .
C105 C 0.2291(4) 0.4910(3) 0.2836(4) 0.0659(17) Uani 1 1 d . . .
H105 H 0.1915 0.4905 0.2420 0.079 Uiso 1 1 calc R . .
C106 C 0.0481(3) 0.1410(3) 0.1935(3) 0.0541(15) Uani 1 1 d . . .
C107 C 0.0469(4) 0.0890(3) 0.1295(4) 0.0687(18) Uani 1 1 d . . .
H107 H 0.0766 0.1007 0.0985 0.082 Uiso 1 1 calc R . .
C108 C 0.0024(4) 0.0205(4) 0.1113(4) 0.079(2) Uani 1 1 d . . .
H108 H 0.0030 -0.0131 0.0689 0.095 Uiso 1 1 calc R . .
C109 C -0.0429(4) 0.0027(4) 0.1570(5) 0.083(2) Uani 1 1 d . . .
H109 H -0.0733 -0.0426 0.1450 0.099 Uiso 1 1 calc R . .
C110 C -0.0421(4) 0.0526(4) 0.2200(4) 0.0735(19) Uani 1 1 d . . .
H110 H -0.0714 0.0402 0.2510 0.088 Uiso 1 1 calc R . .
C111 C 0.0018(3) 0.1216(3) 0.2383(3) 0.0606(16) Uani 1 1 d . . .
H111 H 0.0003 0.1550 0.2806 0.073 Uiso 1 1 calc R . .
C112 C 0.2028(4) 0.0342(3) 0.0215(3) 0.0578(16) Uani 1 1 d . . .
C113 C 0.2061(4) -0.0359(4) 0.0450(4) 0.0691(18) Uani 1 1 d . . .
H113 H 0.1609 -0.0629 0.0452 0.083 Uiso 1 1 calc R . .
C114 C 0.2725(4) -0.0633(3) 0.0667(3) 0.0643(17) Uani 1 1 d . . .
H114 H 0.2724 -0.1085 0.0821 0.077 Uiso 1 1 calc R . .
C115 C 0.3451(3) -0.0234(3) 0.0666(3) 0.0537(15) Uani 1 1 d . . .
C116 C 0.3412(3) 0.0431(3) 0.0419(3) 0.0468(13) Uani 1 1 d . . .
C117 C 0.4092(3) 0.0878(3) 0.0383(3) 0.0452(13) Uani 1 1 d . . .
C118 C 0.4799(3) 0.0700(3) 0.0776(3) 0.0487(14) Uani 1 1 d . . .
C119 C 0.5456(3) 0.1250(3) 0.0968(3) 0.0492(14) Uani 1 1 d . . .
C120 C 0.4826(3) -0.0012(3) 0.0994(3) 0.0582(15) Uani 1 1 d . . .
H120 H 0.5296 -0.0168 0.1179 0.070 Uiso 1 1 calc R . .
C121 C 0.4175(3) -0.0463(3) 0.0933(3) 0.0622(17) Uani 1 1 d . . .
H121 H 0.4207 -0.0923 0.1069 0.075 Uiso 1 1 calc R . .
C122 C 0.4081(3) 0.1485(3) 0.0008(3) 0.0477(14) Uani 1 1 d . . .
C123 C 0.4764(3) 0.1959(3) 0.0125(3) 0.0469(13) Uani 1 1 d . . .
C124 C 0.4874(3) 0.2503(3) -0.0349(3) 0.0495(14) Uani 1 1 d . . .
C125 C 0.4540(3) 0.2352(3) -0.1104(3) 0.0585(16) Uani 1 1 d . . .
H125 H 0.4214 0.1918 -0.1312 0.070 Uiso 1 1 calc R . .
C126 C 0.4690(3) 0.2843(3) -0.1542(4) 0.0666(17) Uani 1 1 d . . .
H126 H 0.4474 0.2730 -0.2039 0.080 Uiso 1 1 calc R . .
C127 C 0.5165(3) 0.3505(3) -0.1231(4) 0.0654(17) Uani 1 1 d . . .
H127 H 0.5240 0.3847 -0.1517 0.079 Uiso 1 1 calc R . .
C128 C 0.5521(3) 0.3653(3) -0.0510(4) 0.0600(16) Uani 1 1 d . . .
H128 H 0.5848 0.4088 -0.0314 0.072 Uiso 1 1 calc R . .
C129 C 0.5397(3) 0.3149(3) -0.0046(3) 0.0518(14) Uani 1 1 d . . .
C130 C 0.5829(3) 0.3266(3) 0.0710(3) 0.0520(15) Uani 1 1 d . . .
C131 C 0.6192(4) 0.3969(3) 0.1102(4) 0.0692(18) Uani 1 1 d . . .
H131 H 0.6146 0.4373 0.0873 0.083 Uiso 1 1 calc R . .
C132 C 0.6614(4) 0.4086(4) 0.1814(4) 0.076(2) Uani 1 1 d . . .
H132 H 0.6851 0.4556 0.2057 0.091 Uiso 1 1 calc R . .
C133 C 0.6672(4) 0.3475(4) 0.2156(4) 0.0698(18) Uani 1 1 d . . .
H133 H 0.6950 0.3541 0.2634 0.084 Uiso 1 1 calc R . .
C134 C 0.6327(3) 0.2780(3) 0.1798(3) 0.0577(15) Uani 1 1 d . . .
H134 H 0.6382 0.2386 0.2040 0.069 Uiso 1 1 calc R . .
C135 C 0.5890(3) 0.2642(3) 0.1075(3) 0.0508(14) Uani 1 1 d . . .
C136 C 0.5395(3) 0.1929(3) 0.0721(3) 0.0473(13) Uani 1 1 d . . .
C137 C 0.3368(3) 0.1612(3) -0.0506(3) 0.0502(14) Uani 1 1 d . . .
C138 C 0.3041(4) 0.2279(3) -0.0370(4) 0.0675(18) Uani 1 1 d . . .
H138 H 0.3263 0.2644 0.0040 0.081 Uiso 1 1 calc R . .
C139 C 0.2379(4) 0.2400(5) -0.0850(6) 0.093(3) Uani 1 1 d . . .
H139 H 0.2169 0.2848 -0.0761 0.112 Uiso 1 1 calc R . .
C140 C 0.2035(4) 0.1857(6) -0.1456(5) 0.095(3) Uani 1 1 d . . .
H140 H 0.1595 0.1938 -0.1773 0.114 Uiso 1 1 calc R . .
C141 C 0.2350(4) 0.1199(5) -0.1584(4) 0.083(2) Uani 1 1 d . . .
H141 H 0.2117 0.0832 -0.1988 0.099 Uiso 1 1 calc R . .
C142 C 0.3013(3) 0.1071(4) -0.1120(3) 0.0620(16) Uani 1 1 d . . .
H142 H 0.3220 0.0622 -0.1219 0.074 Uiso 1 1 calc R . .
C143 C 0.6189(3) 0.1097(3) 0.1441(3) 0.0533(15) Uani 1 1 d . . .
C144 C 0.6870(3) 0.1148(3) 0.1215(3) 0.0581(15) Uani 1 1 d . . .
H144 H 0.6866 0.1245 0.0758 0.070 Uiso 1 1 calc R . .
C145 C 0.7551(4) 0.1054(4) 0.1666(4) 0.079(2) Uani 1 1 d . . .
H145 H 0.8003 0.1090 0.1513 0.095 Uiso 1 1 calc R . .
C146 C 0.7558(4) 0.0902(4) 0.2355(5) 0.095(2) Uani 1 1 d . . .
H146 H 0.8016 0.0839 0.2657 0.114 Uiso 1 1 calc R . .
C147 C 0.6887(4) 0.0845(4) 0.2593(4) 0.089(2) Uani 1 1 d . . .
H147 H 0.6896 0.0746 0.3051 0.107 Uiso 1 1 calc R . .
C148 C 0.6197(4) 0.0938(4) 0.2136(4) 0.0712(18) Uani 1 1 d . . .
H148 H 0.5745 0.0896 0.2287 0.085 Uiso 1 1 calc R . .
C149 C 0.3279(10) 0.1516(10) 0.6850(9) 0.153(5) Uani 0.547(4) 1 d PDU A 1
H14A H 0.2883 0.1649 0.7095 0.229 Uiso 0.547(4) 1 calc PR A 1
H14B H 0.3441 0.1928 0.6657 0.229 Uiso 0.547(4) 1 calc PR A 1
H14C H 0.3703 0.1392 0.7188 0.229 Uiso 0.547(4) 1 calc PR A 1
C150 C 0.2981(9) 0.0848(10) 0.6236(9) 0.157(5) Uani 0.547(4) 1 d PDU A 1
H15A H 0.3272 0.0435 0.6327 0.188 Uiso 0.547(4) 1 calc PR A 1
H15B H 0.3055 0.0971 0.5785 0.188 Uiso 0.547(4) 1 calc PR A 1
C151 C 0.2144(9) 0.0611(9) 0.6153(9) 0.160(5) Uani 0.547(4) 1 d PDU A 1
H15C H 0.2060 0.0551 0.6621 0.192 Uiso 0.547(4) 1 calc PR A 1
H15D H 0.1847 0.1001 0.6000 0.192 Uiso 0.547(4) 1 calc PR A 1
C152 C 0.1872(10) -0.0109(10) 0.5607(10) 0.176(5) Uani 0.547(4) 1 d PDU A 1
H15E H 0.2182 -0.0497 0.5741 0.211 Uiso 0.547(4) 1 calc PR A 1
H15F H 0.1917 -0.0045 0.5129 0.211 Uiso 0.547(4) 1 calc PR A 1
C153 C 0.1034(10) -0.0335(11) 0.5592(11) 0.191(6) Uani 0.547(4) 1 d PDU A 1
H15G H 0.1002 -0.0468 0.6050 0.230 Uiso 0.547(4) 1 calc PR A 1
H15H H 0.0742 0.0085 0.5534 0.230 Uiso 0.547(4) 1 calc PR A 1
C154 C 0.0699(10) -0.0993(11) 0.4971(12) 0.197(7) Uani 0.547(4) 1 d PDU A 1
H15I H 0.1089 -0.1162 0.4732 0.295 Uiso 0.547(4) 1 calc PR A 1
H15J H 0.0298 -0.0842 0.4629 0.295 Uiso 0.547(4) 1 calc PR A 1
H15K H 0.0498 -0.1391 0.5160 0.295 Uiso 0.547(4) 1 calc PR A 1
C155 C 0.7218(13) 0.1403(11) 0.5876(11) 0.153(5) Uani 0.453(4) 1 d PD A 2
H15L H 0.7501 0.1116 0.5577 0.229 Uiso 0.453(4) 1 calc PR A 2
H15M H 0.6710 0.1161 0.5780 0.229 Uiso 0.453(4) 1 calc PR A 2
H15N H 0.7462 0.1442 0.6379 0.229 Uiso 0.453(4) 1 calc PR A 2
C156 C 0.7186(14) 0.2171(11) 0.5708(11) 0.157(5) Uani 0.453(4) 1 d PD A 2
H15O H 0.6663 0.2291 0.5640 0.188 Uiso 0.453(4) 1 calc PR A 2
H15P H 0.7489 0.2529 0.6123 0.188 Uiso 0.453(4) 1 calc PR A 2
C157 C 0.7463(13) 0.2254(11) 0.5054(10) 0.160(5) Uani 0.453(4) 1 d PD A 2
H15Q H 0.7183 0.1869 0.4650 0.192 Uiso 0.453(4) 1 calc PR A 2
H15R H 0.7994 0.2160 0.5139 0.192 Uiso 0.453(4) 1 calc PR A 2
C158 C 0.7401(14) 0.2987(10) 0.4829(10) 0.176(5) Uani 0.453(4) 1 d PD A 2
H15S H 0.7843 0.3327 0.5103 0.211 Uiso 0.453(4) 1 calc PR A 2
H15T H 0.6953 0.3193 0.4950 0.211 Uiso 0.453(4) 1 calc PR A 2
C159 C 0.7349(13) 0.2936(15) 0.4036(10) 0.191(6) Uani 0.453(4) 1 d PD A 2
H15U H 0.6965 0.2530 0.3768 0.230 Uiso 0.453(4) 1 calc PR A 2
H15V H 0.7173 0.3393 0.3908 0.230 Uiso 0.453(4) 1 calc PR A 2
C160 C 0.8065(12) 0.2814(16) 0.3790(13) 0.197(7) Uani 0.453(4) 1 d PD A 2
H16A H 0.8406 0.3265 0.3949 0.295 Uiso 0.453(4) 1 calc PR A 2
H16B H 0.7949 0.2677 0.3269 0.295 Uiso 0.453(4) 1 calc PR A 2
H16C H 0.8300 0.2422 0.3993 0.295 Uiso 0.453(4) 1 calc PR 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 C1 1.392(6) . ?
O1 C5 1.391(6) . ?
O2 C1 1.199(6) . ?
O3 C42 1.388(7) . ?
O3 C38 1.437(8) . ?
O4 C38 1.234(9) . ?
O5 C79 1.385(6) . ?
O5 C75 1.412(7) . ?
O6 C75 1.214(7) . ?
O7 C116 1.377(6) . ?
O7 C112 1.407(6) . ?
O8 C112 1.213(7) . ?
C1 C2 1.462(8) . ?
C2 C3 1.351(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.438(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(7) . ?
C4 C9 1.411(7) . ?
C5 C6 1.445(7) . ?
C6 C7 1.442(7) . ?
C6 C10 1.451(7) . ?
C7 C8 1.439(7) . ?
C7 C25 1.450(7) . ?
C8 C9 1.367(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.410(7) . ?
C10 C26 1.508(7) . ?
C11 C24 1.449(7) . ?
C11 C12 1.486(7) . ?
C12 C13 1.425(7) . ?
C12 C17 1.434(7) . ?
C13 C14 1.374(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.479(7) . ?
C18 C23 1.406(7) . ?
C18 C19 1.425(7) . ?
C19 C20 1.379(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.510(7) . ?
C24 C25 1.401(7) . ?
C25 C32 1.512(7) . ?
C26 C31 1.411(7) . ?
C26 C27 1.418(7) . ?
C27 C28 1.371(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.406(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.401(7) . ?
C32 C37 1.405(7) . ?
C33 C34 1.377(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.411(10) . ?
C39 C40 1.352(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.460(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(8) . ?
C41 C46 1.423(9) . ?
C42 C43 1.461(8) . ?
C43 C47 1.429(8) . ?
C43 C44 1.441(8) . ?
C44 C62 1.438(8) . ?
C44 C45 1.440(8) . ?
C45 C46 1.358(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.430(8) . ?
C47 C63 1.502(9) . ?
C48 C61 1.449(8) . ?
C48 C49 1.496(8) . ?
C49 C54 1.405(9) . ?
C49 C50 1.406(9) . ?
C50 C51 1.394(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.401(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.470(9) . ?
C55 C56 1.407(9) . ?
C55 C60 1.426(8) . ?
C56 C57 1.390(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.391(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.433(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.495(8) . ?
C61 C62 1.412(8) . ?
C62 C69 1.514(9) . ?
C63 C68 1.391(10) . ?
C63 C64 1.406(10) . ?
C64 C65 1.394(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(15) . ?
C65 H65 0.9300 . ?
C66 C67 1.353(15) . ?
C66 H66 0.9300 . ?
C67 C68 1.388(12) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C74 1.397(9) . ?
C69 C70 1.403(9) . ?
C70 C71 1.400(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.385(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.404(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.394(10) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.433(9) . ?
C76 C77 1.342(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.448(8) . ?
C77 H77 0.9300 . ?
C78 C79 1.397(8) . ?
C78 C83 1.412(8) . ?
C79 C80 1.456(7) . ?
C80 C81 1.445(7) . ?
C80 C84 1.454(7) . ?
C81 C99 1.433(7) . ?
C81 C82 1.442(8) . ?
C82 C83 1.380(8) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 C85 1.410(7) . ?
C84 C100 1.511(7) . ?
C85 C98 1.448(7) . ?
C85 C86 1.507(7) . ?
C86 C91 1.415(7) . ?
C86 C87 1.415(7) . ?
C87 C88 1.409(8) . ?
C87 H87 0.9300 . ?
C88 C89 1.384(9) . ?
C88 H88 0.9300 . ?
C89 C90 1.362(8) . ?
C89 H89 0.9300 . ?
C90 C91 1.437(8) . ?
C90 H90 0.9300 . ?
C91 C92 1.474(8) . ?
C92 C93 1.400(7) . ?
C92 C97 1.441(7) . ?
C93 C94 1.387(8) . ?
C93 H93 0.9300 . ?
C94 C95 1.397(8) . ?
C94 H94 0.9300 . ?
C95 C96 1.382(8) . ?
C95 H95 0.9300 . ?
C96 C97 1.407(7) . ?
C96 H96 0.9300 . ?
C97 C98 1.487(7) . ?
C98 C99 1.414(7) . ?
C99 C106 1.507(7) . ?
C100 C105 1.391(8) . ?
C100 C101 1.405(8) . ?
C101 C102 1.377(9) . ?
C101 H101 0.9300 . ?
C102 C103 1.401(11) . ?
C102 H102 0.9300 . ?
C103 C104 1.371(11) . ?
C103 H103 0.9300 . ?
C104 C105 1.394(9) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C111 1.402(8) . ?
C106 C107 1.408(8) . ?
C107 C108 1.393(8) . ?
C107 H107 0.9300 . ?
C108 C109 1.394(9) . ?
C108 H108 0.9300 . ?
C109 C110 1.375(9) . ?
C109 H109 0.9300 . ?
C110 C111 1.396(8) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.440(8) . ?
C113 C114 1.344(8) . ?
C113 H113 0.9300 . ?
C114 C115 1.465(7) . ?
C114 H114 0.9300 . ?
C115 C116 1.389(7) . ?
C115 C121 1.417(8) . ?
C116 C117 1.457(7) . ?
C117 C118 1.428(7) . ?
C117 C122 1.434(7) . ?
C118 C120 1.445(7) . ?
C118 C119 1.446(7) . ?
C119 C136 1.417(7) . ?
C119 C143 1.509(7) . ?
C120 C121 1.369(7) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C122 C123 1.417(7) . ?
C122 C137 1.504(7) . ?
C123 C136 1.443(7) . ?
C123 C124 1.503(7) . ?
C124 C125 1.415(7) . ?
C124 C129 1.417(7) . ?
C125 C126 1.396(8) . ?
C125 H125 0.9300 . ?
C126 C127 1.398(8) . ?
C126 H126 0.9300 . ?
C127 C128 1.366(8) . ?
C127 H127 0.9300 . ?
C128 C129 1.440(8) . ?
C128 H128 0.9300 . ?
C129 C130 1.463(8) . ?
C130 C131 1.409(8) . ?
C130 C135 1.448(7) . ?
C131 C132 1.386(9) . ?
C131 H131 0.9300 . ?
C132 C133 1.400(9) . ?
C132 H132 0.9300 . ?
C133 C134 1.371(8) . ?
C133 H133 0.9300 . ?
C134 C135 1.410(7) . ?
C134 H134 0.9300 . ?
C135 C136 1.496(7) . ?
C137 C138 1.398(8) . ?
C137 C142 1.398(8) . ?
C138 C139 1.401(9) . ?
C138 H138 0.9300 . ?
C139 C140 1.385(10) . ?
C139 H139 0.9300 . ?
C140 C141 1.370(10) . ?
C140 H140 0.9300 . ?
C141 C142 1.391(9) . ?
C141 H141 0.9300 . ?
C142 H142 0.9300 . ?
C143 C144 1.397(8) . ?
C143 C148 1.417(8) . ?
C144 C145 1.385(8) . ?
C144 H144 0.9300 . ?
C145 C146 1.403(10) . ?
C145 H145 0.9300 . ?
C146 C147 1.391(10) . ?
C146 H146 0.9300 . ?
C147 C148 1.402(9) . ?
C147 H147 0.9300 . ?
C148 H148 0.9300 . ?
C149 C150 1.514(9) . ?
C149 H14A 0.9600 . ?
C149 H14B 0.9600 . ?
C149 H14C 0.9600 . ?
C150 C151 1.516(9) . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C151 C152 1.508(9) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C152 C153 1.538(10) . ?
C152 H15E 0.9700 . ?
C152 H15F 0.9700 . ?
C153 C154 1.522(10) . ?
C153 H15G 0.9700 . ?
C153 H15H 0.9700 . ?
C154 H15I 0.9600 . ?
C154 H15J 0.9600 . ?
C154 H15K 0.9600 . ?
C155 C156 1.505(10) . ?
C155 H15L 0.9600 . ?
C155 H15M 0.9600 . ?
C155 H15N 0.9600 . ?
C156 C157 1.483(10) . ?
C156 H15O 0.9700 . ?
C156 H15P 0.9700 . ?
C157 C158 1.491(10) . ?
C157 H15Q 0.9700 . ?
C157 H15R 0.9700 . ?
C158 C159 1.493(10) . ?
C158 H15S 0.9700 . ?
C158 H15T 0.9700 . ?
C159 C160 1.488(10) . ?
C159 H15U 0.9700 . ?
C159 H15V 0.9700 . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?

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
C1 O1 C5 124.0(4) . . ?
C42 O3 C38 121.8(6) . . ?
C79 O5 C75 123.3(5) . . ?
C116 O7 C112 122.4(4) . . ?
O2 C1 O1 117.0(6) . . ?
O2 C1 C2 127.0(5) . . ?
O1 C1 C2 116.0(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 122.8(6) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C9 119.2(5) . . ?
C5 C4 C3 117.4(5) . . ?
C9 C4 C3 123.4(5) . . ?
O1 C5 C4 119.7(4) . . ?
O1 C5 C6 117.6(4) . . ?
C4 C5 C6 122.7(5) . . ?
C7 C6 C5 115.8(4) . . ?
C7 C6 C10 119.1(4) . . ?
C5 C6 C10 125.1(4) . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 C25 121.4(5) . . ?
C6 C7 C25 119.5(5) . . ?
C9 C8 C7 121.6(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C11 C10 C6 118.6(4) . . ?
C11 C10 C26 119.1(5) . . ?
C6 C10 C26 122.3(4) . . ?
C10 C11 C24 119.3(5) . . ?
C10 C11 C12 125.0(5) . . ?
C24 C11 C12 115.6(4) . . ?
C13 C12 C17 117.2(5) . . ?
C13 C12 C11 121.7(5) . . ?
C17 C12 C11 120.6(5) . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.7(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 C18 122.0(5) . . ?
C12 C17 C18 118.5(5) . . ?
C23 C18 C19 118.5(5) . . ?
C23 C18 C17 119.9(5) . . ?
C19 C18 C17 121.6(5) . . ?
C20 C19 C18 121.7(6) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 119.1(5) . . ?
C18 C23 C24 119.4(5) . . ?
C22 C23 C24 121.1(5) . . ?
C25 C24 C11 119.4(5) . . ?
C25 C24 C23 123.3(5) . . ?
C11 C24 C23 117.2(4) . . ?
C24 C25 C7 118.4(5) . . ?
C24 C25 C32 121.0(5) . . ?
C7 C25 C32 120.5(5) . . ?
C31 C26 C27 118.1(5) . . ?
C31 C26 C10 118.8(5) . . ?
C27 C26 C10 123.1(5) . . ?
C28 C27 C26 121.3(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 C37 117.4(5) . . ?
C33 C32 C25 124.1(5) . . ?
C37 C32 C25 118.4(5) . . ?
C34 C33 C32 121.1(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.6(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.8(6) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
O4 C38 C39 129.7(8) . . ?
O4 C38 O3 113.3(7) . . ?
C39 C38 O3 116.9(8) . . ?
C40 C39 C38 122.2(7) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C46 118.7(6) . . ?
C42 C41 C40 120.0(7) . . ?
C46 C41 C40 121.3(7) . . ?
C41 C42 O3 119.5(6) . . ?
C41 C42 C43 123.7(6) . . ?
O3 C42 C43 116.7(5) . . ?
C47 C43 C44 118.5(6) . . ?
C47 C43 C42 126.7(6) . . ?
C44 C43 C42 114.8(5) . . ?
C62 C44 C45 121.2(6) . . ?
C62 C44 C43 119.2(5) . . ?
C45 C44 C43 119.6(6) . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C41 120.7(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C43 C47 C48 120.2(6) . . ?
C43 C47 C63 120.3(6) . . ?
C48 C47 C63 119.4(6) . . ?
C47 C48 C61 119.1(5) . . ?
C47 C48 C49 124.3(6) . . ?
C61 C48 C49 116.4(6) . . ?
C54 C49 C50 117.5(6) . . ?
C54 C49 C48 120.5(6) . . ?
C50 C49 C48 121.4(6) . . ?
C51 C50 C49 122.8(8) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C50 C51 C52 118.1(8) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C53 C52 C51 120.6(8) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.8(8) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 120.2(8) . . ?
C53 C54 C55 119.7(7) . . ?
C49 C54 C55 119.9(6) . . ?
C56 C55 C60 119.1(7) . . ?
C56 C55 C54 121.5(7) . . ?
C60 C55 C54 119.4(6) . . ?
C57 C56 C55 121.7(7) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 119.7(7) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.6(7) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C55 C60 C59 117.6(6) . . ?
C55 C60 C61 119.6(6) . . ?
C59 C60 C61 122.5(6) . . ?
C62 C61 C48 117.9(6) . . ?
C62 C61 C60 124.4(6) . . ?
C48 C61 C60 117.7(6) . . ?
C61 C62 C44 120.9(6) . . ?
C61 C62 C69 122.9(6) . . ?
C44 C62 C69 116.2(5) . . ?
C68 C63 C64 117.7(8) . . ?
C68 C63 C47 122.6(7) . . ?
C64 C63 C47 119.6(7) . . ?
C65 C64 C63 122.0(10) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C66 C65 C64 116.7(10) . . ?
C66 C65 H65 121.6 . . ?
C64 C65 H65 121.6 . . ?
C67 C66 C65 123.3(11) . . ?
C67 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?
C66 C67 C68 119.1(11) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C67 C68 C63 121.1(9) . . ?
C67 C68 H68 119.4 . . ?
C63 C68 H68 119.4 . . ?
C74 C69 C70 120.1(7) . . ?
C74 C69 C62 120.4(6) . . ?
C70 C69 C62 119.4(6) . . ?
C71 C70 C69 120.0(8) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C70 119.2(8) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C71 C72 C73 121.4(8) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 119.1(8) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C69 120.1(8) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
O6 C75 O5 115.7(6) . . ?
O6 C75 C76 128.7(7) . . ?
O5 C75 C76 115.5(6) . . ?
C77 C76 C75 121.9(7) . . ?
C77 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C76 C77 C78 121.8(7) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 H77 119.1 . . ?
C79 C78 C83 119.5(6) . . ?
C79 C78 C77 117.2(6) . . ?
C83 C78 C77 123.2(6) . . ?
O5 C79 C78 120.0(5) . . ?
O5 C79 C80 117.8(5) . . ?
C78 C79 C80 122.2(5) . . ?
C81 C80 C84 119.1(5) . . ?
C81 C80 C79 116.1(5) . . ?
C84 C80 C79 124.7(5) . . ?
C99 C81 C82 121.6(5) . . ?
C99 C81 C80 118.8(5) . . ?
C82 C81 C80 119.5(5) . . ?
C83 C82 C81 120.8(6) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C78 120.9(6) . . ?
C82 C83 H83 119.6 . . ?
C78 C83 H83 119.6 . . ?
C85 C84 C80 119.3(5) . . ?
C85 C84 C100 122.3(5) . . ?
C80 C84 C100 118.3(5) . . ?
C84 C85 C98 119.0(5) . . ?
C84 C85 C86 124.3(5) . . ?
C98 C85 C86 116.6(5) . . ?
C91 C86 C87 117.8(5) . . ?
C91 C86 C85 119.0(5) . . ?
C87 C86 C85 122.7(5) . . ?
C88 C87 C86 121.4(6) . . ?
C88 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
C89 C88 C87 120.4(6) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C90 C89 C88 119.3(6) . . ?
C90 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
C89 C90 C91 122.4(6) . . ?
C89 C90 H90 118.8 . . ?
C91 C90 H90 118.8 . . ?
C86 C91 C90 118.6(6) . . ?
C86 C91 C92 121.0(5) . . ?
C90 C91 C92 120.3(5) . . ?
C93 C92 C97 118.2(5) . . ?
C93 C92 C91 123.0(5) . . ?
C97 C92 C91 118.7(5) . . ?
C94 C93 C92 122.6(6) . . ?
C94 C93 H93 118.7 . . ?
C92 C93 H93 118.7 . . ?
C93 C94 C95 118.9(6) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C96 C95 C94 120.3(6) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
C95 C96 C97 121.9(6) . . ?
C95 C96 H96 119.1 . . ?
C97 C96 H96 119.1 . . ?
C96 C97 C92 118.1(5) . . ?
C96 C97 C98 122.7(5) . . ?
C92 C97 C98 118.8(5) . . ?
C99 C98 C85 119.0(5) . . ?
C99 C98 C97 122.2(5) . . ?
C85 C98 C97 118.7(5) . . ?
C98 C99 C81 119.8(5) . . ?
C98 C99 C106 120.6(5) . . ?
C81 C99 C106 119.5(5) . . ?
C105 C100 C101 118.3(6) . . ?
C105 C100 C84 120.8(5) . . ?
C101 C100 C84 120.9(5) . . ?
C102 C101 C100 120.4(7) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 120.9(7) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 118.7(7) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C105 121.0(8) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C100 C105 C104 120.7(7) . . ?
C100 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C111 C106 C107 117.2(5) . . ?
C111 C106 C99 119.9(5) . . ?
C107 C106 C99 122.9(5) . . ?
C108 C107 C106 121.9(7) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
C107 C108 C109 119.6(7) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
C110 C109 C108 119.4(6) . . ?
C110 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
C109 C110 C111 121.4(7) . . ?
C109 C110 H110 119.3 . . ?
C111 C110 H110 119.3 . . ?
C110 C111 C106 120.5(6) . . ?
C110 C111 H111 119.7 . . ?
C106 C111 H111 119.7 . . ?
O8 C112 O7 115.3(5) . . ?
O8 C112 C113 128.5(6) . . ?
O7 C112 C113 116.2(6) . . ?
C114 C113 C112 121.8(6) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C113 C114 C115 121.2(5) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C116 C115 C121 119.2(5) . . ?
C116 C115 C114 116.6(5) . . ?
C121 C115 C114 124.2(5) . . ?
O7 C116 C115 121.8(5) . . ?
O7 C116 C117 116.1(4) . . ?
C115 C116 C117 122.1(5) . . ?
C118 C117 C122 119.8(5) . . ?
C118 C117 C116 115.9(4) . . ?
C122 C117 C116 124.2(5) . . ?
C117 C118 C120 118.8(5) . . ?
C117 C118 C119 118.8(5) . . ?
C120 C118 C119 122.3(5) . . ?
C136 C119 C118 119.4(5) . . ?
C136 C119 C143 121.2(5) . . ?
C118 C119 C143 119.4(5) . . ?
C121 C120 C118 121.4(5) . . ?
C121 C120 H120 119.3 . . ?
C118 C120 H120 119.3 . . ?
C120 C121 C115 120.4(5) . . ?
C120 C121 H121 119.8 . . ?
C115 C121 H121 119.8 . . ?
C123 C122 C117 118.4(5) . . ?
C123 C122 C137 120.5(5) . . ?
C117 C122 C137 121.1(4) . . ?
C122 C123 C136 119.8(5) . . ?
C122 C123 C124 123.2(5) . . ?
C136 C123 C124 117.0(4) . . ?
C125 C124 C129 118.7(5) . . ?
C125 C124 C123 122.2(5) . . ?
C129 C124 C123 118.7(5) . . ?
C126 C125 C124 121.2(5) . . ?
C126 C125 H125 119.4 . . ?
C124 C125 H125 119.4 . . ?
C125 C126 C127 119.9(6) . . ?
C125 C126 H126 120.1 . . ?
C127 C126 H126 120.1 . . ?
C128 C127 C126 120.3(6) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C127 C128 C129 121.3(5) . . ?
C127 C128 H128 119.3 . . ?
C129 C128 H128 119.3 . . ?
C124 C129 C128 118.4(5) . . ?
C124 C129 C130 119.8(5) . . ?
C128 C129 C130 121.7(5) . . ?
C131 C130 C135 118.1(5) . . ?
C131 C130 C129 122.4(5) . . ?
C135 C130 C129 119.5(5) . . ?
C132 C131 C130 123.1(6) . . ?
C132 C131 H131 118.5 . . ?
C130 C131 H131 118.5 . . ?
C131 C132 C133 118.0(6) . . ?
C131 C132 H132 121.0 . . ?
C133 C132 H132 121.0 . . ?
C134 C133 C132 121.2(6) . . ?
C134 C133 H133 119.4 . . ?
C132 C133 H133 119.4 . . ?
C133 C134 C135 122.3(6) . . ?
C133 C134 H134 118.8 . . ?
C135 C134 H134 118.8 . . ?
C134 C135 C130 117.4(5) . . ?
C134 C135 C136 123.1(5) . . ?
C130 C135 C136 118.8(5) . . ?
C119 C136 C123 117.7(5) . . ?
C119 C136 C135 125.0(5) . . ?
C123 C136 C135 117.0(5) . . ?
C138 C137 C142 118.5(6) . . ?
C138 C137 C122 120.1(5) . . ?
C142 C137 C122 121.4(5) . . ?
C137 C138 C139 120.1(7) . . ?
C137 C138 H138 119.9 . . ?
C139 C138 H138 119.9 . . ?
C140 C139 C138 120.6(7) . . ?
C140 C139 H139 119.7 . . ?
C138 C139 H139 119.7 . . ?
C141 C140 C139 119.3(7) . . ?
C141 C140 H140 120.3 . . ?
C139 C140 H140 120.3 . . ?
C140 C141 C142 121.2(8) . . ?
C140 C141 H141 119.4 . . ?
C142 C141 H141 119.4 . . ?
C141 C142 C137 120.4(6) . . ?
C141 C142 H142 119.8 . . ?
C137 C142 H142 119.8 . . ?
C144 C143 C148 119.4(6) . . ?
C144 C143 C119 120.4(5) . . ?
C148 C143 C119 120.1(5) . . ?
C145 C144 C143 120.6(6) . . ?
C145 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C144 C145 C146 119.7(7) . . ?
C144 C145 H145 120.1 . . ?
C146 C145 H145 120.1 . . ?
C147 C146 C145 120.9(7) . . ?
C147 C146 H146 119.6 . . ?
C145 C146 H146 119.6 . . ?
C146 C147 C148 119.3(7) . . ?
C146 C147 H147 120.3 . . ?
C148 C147 H147 120.3 . . ?
C147 C148 C143 120.0(6) . . ?
C147 C148 H148 120.0 . . ?
C143 C148 H148 120.0 . . ?
C149 C150 C151 112.3(12) . . ?
C149 C150 H15A 109.1 . . ?
C151 C150 H15A 109.1 . . ?
C149 C150 H15B 109.1 . . ?
C151 C150 H15B 109.1 . . ?
H15A C150 H15B 107.9 . . ?
C152 C151 C150 112.3(12) . . ?
C152 C151 H15C 109.1 . . ?
C150 C151 H15C 109.1 . . ?
C152 C151 H15D 109.1 . . ?
C150 C151 H15D 109.1 . . ?
H15C C151 H15D 107.9 . . ?
C151 C152 C153 108.9(12) . . ?
C151 C152 H15E 109.9 . . ?
C153 C152 H15E 109.9 . . ?
C151 C152 H15F 109.9 . . ?
C153 C152 H15F 109.9 . . ?
H15E C152 H15F 108.3 . . ?
C154 C153 C152 110.8(12) . . ?
C154 C153 H15G 109.5 . . ?
C152 C153 H15G 109.5 . . ?
C154 C153 H15H 109.5 . . ?
C152 C153 H15H 109.5 . . ?
H15G C153 H15H 108.1 . . ?
C156 C155 H15L 109.5 . . ?
C156 C155 H15M 109.5 . . ?
H15L C155 H15M 109.5 . . ?
C156 C155 H15N 109.5 . . ?
H15L C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C157 C156 C155 114.0(13) . . ?
C157 C156 H15O 108.8 . . ?
C155 C156 H15O 108.8 . . ?
C157 C156 H15P 108.8 . . ?
C155 C156 H15P 108.8 . . ?
H15O C156 H15P 107.6 . . ?
C156 C157 C158 116.8(13) . . ?
C156 C157 H15Q 108.1 . . ?
C158 C157 H15Q 108.1 . . ?
C156 C157 H15R 108.1 . . ?
C158 C157 H15R 108.1 . . ?
H15Q C157 H15R 107.3 . . ?
C157 C158 C159 113.3(13) . . ?
C157 C158 H15S 108.9 . . ?
C159 C158 H15S 108.9 . . ?
C157 C158 H15T 108.9 . . ?
C159 C158 H15T 108.9 . . ?
H15S C158 H15T 107.7 . . ?
C160 C159 C158 116.1(14) . . ?
C160 C159 H15U 108.3 . . ?
C158 C159 H15U 108.3 . . ?
C160 C159 H15V 108.3 . . ?
C158 C159 H15V 108.3 . . ?
H15U C159 H15V 107.4 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?

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
C5 O1 C1 O2 179.7(5) . . . . ?
C5 O1 C1 C2 -1.2(7) . . . . ?
O2 C1 C2 C3 179.9(6) . . . . ?
O1 C1 C2 C3 0.9(8) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C2 C3 C4 C9 179.5(6) . . . . ?
C1 O1 C5 C4 0.6(7) . . . . ?
C1 O1 C5 C6 178.5(4) . . . . ?
C9 C4 C5 O1 -179.8(5) . . . . ?
C3 C4 C5 O1 0.3(7) . . . . ?
C9 C4 C5 C6 2.5(8) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
O1 C5 C6 C7 -170.8(4) . . . . ?
C4 C5 C6 C7 7.0(7) . . . . ?
O1 C5 C6 C10 9.5(7) . . . . ?
C4 C5 C6 C10 -172.7(5) . . . . ?
C5 C6 C7 C8 -13.1(7) . . . . ?
C10 C6 C7 C8 166.6(4) . . . . ?
C5 C6 C7 C25 164.2(4) . . . . ?
C10 C6 C7 C25 -16.1(7) . . . . ?
C6 C7 C8 C9 10.5(8) . . . . ?
C25 C7 C8 C9 -166.8(5) . . . . ?
C7 C8 C9 C4 -0.7(9) . . . . ?
C5 C4 C9 C8 -5.8(8) . . . . ?
C3 C4 C9 C8 174.1(5) . . . . ?
C7 C6 C10 C11 7.9(7) . . . . ?
C5 C6 C10 C11 -172.5(5) . . . . ?
C7 C6 C10 C26 -174.0(4) . . . . ?
C5 C6 C10 C26 5.6(7) . . . . ?
C6 C10 C11 C24 13.1(7) . . . . ?
C26 C10 C11 C24 -165.1(4) . . . . ?
C6 C10 C11 C12 -163.1(4) . . . . ?
C26 C10 C11 C12 18.7(7) . . . . ?
C10 C11 C12 C13 26.5(7) . . . . ?
C24 C11 C12 C13 -149.8(5) . . . . ?
C10 C11 C12 C17 -161.1(5) . . . . ?
C24 C11 C12 C17 22.6(6) . . . . ?
C17 C12 C13 C14 2.8(7) . . . . ?
C11 C12 C13 C14 175.4(5) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 C16 -2.8(8) . . . . ?
C14 C15 C16 C17 1.8(9) . . . . ?
C15 C16 C17 C12 1.5(8) . . . . ?
C15 C16 C17 C18 -177.3(5) . . . . ?
C13 C12 C17 C16 -3.7(7) . . . . ?
C11 C12 C17 C16 -176.4(4) . . . . ?
C13 C12 C17 C18 175.1(4) . . . . ?
C11 C12 C17 C18 2.4(7) . . . . ?
C16 C17 C18 C23 162.5(5) . . . . ?
C12 C17 C18 C23 -16.3(7) . . . . ?
C16 C17 C18 C19 -18.0(7) . . . . ?
C12 C17 C18 C19 163.2(5) . . . . ?
C23 C18 C19 C20 1.3(8) . . . . ?
C17 C18 C19 C20 -178.2(5) . . . . ?
C18 C19 C20 C21 1.4(9) . . . . ?
C19 C20 C21 C22 -2.8(9) . . . . ?
C20 C21 C22 C23 1.5(9) . . . . ?
C19 C18 C23 C22 -2.5(7) . . . . ?
C17 C18 C23 C22 177.0(5) . . . . ?
C19 C18 C23 C24 -174.9(4) . . . . ?
C17 C18 C23 C24 4.7(7) . . . . ?
C21 C22 C23 C18 1.2(8) . . . . ?
C21 C22 C23 C24 173.4(5) . . . . ?
C10 C11 C24 C25 -26.7(7) . . . . ?
C12 C11 C24 C25 149.8(5) . . . . ?
C10 C11 C24 C23 149.8(5) . . . . ?
C12 C11 C24 C23 -33.7(6) . . . . ?
C18 C23 C24 C25 -162.8(5) . . . . ?
C22 C23 C24 C25 25.1(7) . . . . ?
C18 C23 C24 C11 20.9(7) . . . . ?
C22 C23 C24 C11 -151.2(5) . . . . ?
C11 C24 C25 C7 18.2(7) . . . . ?
C23 C24 C25 C7 -158.0(4) . . . . ?
C11 C24 C25 C32 -159.9(4) . . . . ?
C23 C24 C25 C32 23.9(7) . . . . ?
C8 C7 C25 C24 -179.8(5) . . . . ?
C6 C7 C25 C24 2.9(7) . . . . ?
C8 C7 C25 C32 -1.8(7) . . . . ?
C6 C7 C25 C32 -179.0(4) . . . . ?
C11 C10 C26 C31 56.9(6) . . . . ?
C6 C10 C26 C31 -121.2(5) . . . . ?
C11 C10 C26 C27 -120.7(5) . . . . ?
C6 C10 C26 C27 61.2(7) . . . . ?
C31 C26 C27 C28 0.4(8) . . . . ?
C10 C26 C27 C28 178.1(5) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C28 C29 C30 0.9(9) . . . . ?
C28 C29 C30 C31 -1.5(8) . . . . ?
C29 C30 C31 C26 1.5(8) . . . . ?
C27 C26 C31 C30 -1.0(7) . . . . ?
C10 C26 C31 C30 -178.8(5) . . . . ?
C24 C25 C32 C33 -126.2(6) . . . . ?
C7 C25 C32 C33 55.8(7) . . . . ?
C24 C25 C32 C37 53.9(7) . . . . ?
C7 C25 C32 C37 -124.1(5) . . . . ?
C37 C32 C33 C34 0.1(8) . . . . ?
C25 C32 C33 C34 -179.8(5) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C35 C36 C37 C32 0.1(9) . . . . ?
C33 C32 C37 C36 -0.1(8) . . . . ?
C25 C32 C37 C36 179.8(5) . . . . ?
C42 O3 C38 O4 -177.0(7) . . . . ?
C42 O3 C38 C39 4.7(9) . . . . ?
O4 C38 C39 C40 178.5(9) . . . . ?
O3 C38 C39 C40 -3.5(11) . . . . ?
C38 C39 C40 C41 1.3(12) . . . . ?
C39 C40 C41 C42 -0.1(11) . . . . ?
C39 C40 C41 C46 179.0(7) . . . . ?
C46 C41 C42 O3 -177.9(6) . . . . ?
C40 C41 C42 O3 1.3(9) . . . . ?
C46 C41 C42 C43 -0.6(10) . . . . ?
C40 C41 C42 C43 178.5(6) . . . . ?
C38 O3 C42 C41 -3.6(9) . . . . ?
C38 O3 C42 C43 179.0(5) . . . . ?
C41 C42 C43 C47 168.7(6) . . . . ?
O3 C42 C43 C47 -14.0(9) . . . . ?
C41 C42 C43 C44 -8.0(9) . . . . ?
O3 C42 C43 C44 169.3(5) . . . . ?
C47 C43 C44 C62 15.7(8) . . . . ?
C42 C43 C44 C62 -167.3(5) . . . . ?
C47 C43 C44 C45 -165.3(6) . . . . ?
C42 C43 C44 C45 11.7(8) . . . . ?
C62 C44 C45 C46 171.6(6) . . . . ?
C43 C44 C45 C46 -7.3(9) . . . . ?
C44 C45 C46 C41 -1.9(10) . . . . ?
C42 C41 C46 C45 5.9(10) . . . . ?
C40 C41 C46 C45 -173.2(6) . . . . ?
C44 C43 C47 C48 -4.5(9) . . . . ?
C42 C43 C47 C48 178.9(6) . . . . ?
C44 C43 C47 C63 177.6(6) . . . . ?
C42 C43 C47 C63 1.0(10) . . . . ?
C43 C47 C48 C61 -14.2(9) . . . . ?
C63 C47 C48 C61 163.7(6) . . . . ?
C43 C47 C48 C49 160.1(6) . . . . ?
C63 C47 C48 C49 -22.0(9) . . . . ?
C47 C48 C49 C54 165.2(6) . . . . ?
C61 C48 C49 C54 -20.4(9) . . . . ?
C47 C48 C49 C50 -23.7(9) . . . . ?
C61 C48 C49 C50 150.6(6) . . . . ?
C54 C49 C50 C51 -1.7(10) . . . . ?
C48 C49 C50 C51 -173.0(7) . . . . ?
C49 C50 C51 C52 -0.3(12) . . . . ?
C50 C51 C52 C53 2.3(12) . . . . ?
C51 C52 C53 C54 -2.4(12) . . . . ?
C52 C53 C54 C49 0.3(11) . . . . ?
C52 C53 C54 C55 175.0(7) . . . . ?
C50 C49 C54 C53 1.6(10) . . . . ?
C48 C49 C54 C53 173.0(6) . . . . ?
C50 C49 C54 C55 -173.0(6) . . . . ?
C48 C49 C54 C55 -1.6(9) . . . . ?
C53 C54 C55 C56 20.8(10) . . . . ?
C49 C54 C55 C56 -164.6(6) . . . . ?
C53 C54 C55 C60 -160.0(6) . . . . ?
C49 C54 C55 C60 14.7(9) . . . . ?
C60 C55 C56 C57 0.8(11) . . . . ?
C54 C55 C56 C57 -179.9(7) . . . . ?
C55 C56 C57 C58 -0.5(12) . . . . ?
C56 C57 C58 C59 -0.7(12) . . . . ?
C57 C58 C59 C60 1.6(11) . . . . ?
C56 C55 C60 C59 0.0(9) . . . . ?
C54 C55 C60 C59 -179.3(6) . . . . ?
C56 C55 C60 C61 174.0(6) . . . . ?
C54 C55 C60 C61 -5.3(9) . . . . ?
C58 C59 C60 C55 -1.2(9) . . . . ?
C58 C59 C60 C61 -175.0(6) . . . . ?
C47 C48 C61 C62 21.5(8) . . . . ?
C49 C48 C61 C62 -153.2(5) . . . . ?
C47 C48 C61 C60 -156.2(5) . . . . ?
C49 C48 C61 C60 29.2(8) . . . . ?
C55 C60 C61 C62 165.6(6) . . . . ?
C59 C60 C61 C62 -20.8(9) . . . . ?
C55 C60 C61 C48 -17.0(8) . . . . ?
C59 C60 C61 C48 156.7(6) . . . . ?
C48 C61 C62 C44 -10.2(8) . . . . ?
C60 C61 C62 C44 167.2(5) . . . . ?
C48 C61 C62 C69 167.9(6) . . . . ?
C60 C61 C62 C69 -14.7(9) . . . . ?
C45 C44 C62 C61 172.7(6) . . . . ?
C43 C44 C62 C61 -8.3(9) . . . . ?
C45 C44 C62 C69 -5.5(9) . . . . ?
C43 C44 C62 C69 173.5(6) . . . . ?
C43 C47 C63 C68 -64.5(9) . . . . ?
C48 C47 C63 C68 117.6(7) . . . . ?
C43 C47 C63 C64 114.7(7) . . . . ?
C48 C47 C63 C64 -63.2(8) . . . . ?
C68 C63 C64 C65 1.7(11) . . . . ?
C47 C63 C64 C65 -177.5(7) . . . . ?
C63 C64 C65 C66 -1.4(14) . . . . ?
C64 C65 C66 C67 0.5(18) . . . . ?
C65 C66 C67 C68 0.1(18) . . . . ?
C66 C67 C68 C63 0.2(14) . . . . ?
C64 C63 C68 C67 -1.1(11) . . . . ?
C47 C63 C68 C67 178.1(7) . . . . ?
C61 C62 C69 C74 115.4(7) . . . . ?
C44 C62 C69 C74 -66.4(8) . . . . ?
C61 C62 C69 C70 -68.6(8) . . . . ?
C44 C62 C69 C70 109.6(7) . . . . ?
C74 C69 C70 C71 -1.1(10) . . . . ?
C62 C69 C70 C71 -177.1(6) . . . . ?
C69 C70 C71 C72 0.1(12) . . . . ?
C70 C71 C72 C73 -0.2(13) . . . . ?
C71 C72 C73 C74 1.2(13) . . . . ?
C72 C73 C74 C69 -2.2(12) . . . . ?
C70 C69 C74 C73 2.2(10) . . . . ?
C62 C69 C74 C73 178.2(6) . . . . ?
C79 O5 C75 O6 -173.4(5) . . . . ?
C79 O5 C75 C76 6.2(8) . . . . ?
O6 C75 C76 C77 177.2(7) . . . . ?
O5 C75 C76 C77 -2.4(10) . . . . ?
C75 C76 C77 C78 -2.1(11) . . . . ?
C76 C77 C78 C79 3.0(10) . . . . ?
C76 C77 C78 C83 -178.1(7) . . . . ?
C75 O5 C79 C78 -5.4(8) . . . . ?
C75 O5 C79 C80 175.5(5) . . . . ?
C83 C78 C79 O5 -178.3(5) . . . . ?
C77 C78 C79 O5 0.6(9) . . . . ?
C83 C78 C79 C80 0.8(9) . . . . ?
C77 C78 C79 C80 179.7(5) . . . . ?
O5 C79 C80 C81 170.9(5) . . . . ?
C78 C79 C80 C81 -8.2(8) . . . . ?
O5 C79 C80 C84 -10.8(8) . . . . ?
C78 C79 C80 C84 170.1(5) . . . . ?
C84 C80 C81 C99 15.0(8) . . . . ?
C79 C80 C81 C99 -166.6(5) . . . . ?
C84 C80 C81 C82 -166.5(5) . . . . ?
C79 C80 C81 C82 11.9(8) . . . . ?
C99 C81 C82 C83 169.8(6) . . . . ?
C80 C81 C82 C83 -8.6(9) . . . . ?
C81 C82 C83 C78 0.8(10) . . . . ?
C79 C78 C83 C82 3.1(10) . . . . ?
C77 C78 C83 C82 -175.7(6) . . . . ?
C81 C80 C84 C85 -9.5(8) . . . . ?
C79 C80 C84 C85 172.2(5) . . . . ?
C81 C80 C84 C100 168.2(5) . . . . ?
C79 C80 C84 C100 -10.1(8) . . . . ?
C80 C84 C85 C98 -9.7(8) . . . . ?
C100 C84 C85 C98 172.7(5) . . . . ?
C80 C84 C85 C86 166.5(5) . . . . ?
C100 C84 C85 C86 -11.1(8) . . . . ?
C84 C85 C86 C91 165.5(5) . . . . ?
C98 C85 C86 C91 -18.3(7) . . . . ?
C84 C85 C86 C87 -22.5(8) . . . . ?
C98 C85 C86 C87 153.8(5) . . . . ?
C91 C86 C87 C88 -1.8(8) . . . . ?
C85 C86 C87 C88 -174.0(5) . . . . ?
C86 C87 C88 C89 0.2(9) . . . . ?
C87 C88 C89 C90 1.9(10) . . . . ?
C88 C89 C90 C91 -2.4(10) . . . . ?
C87 C86 C91 C90 1.4(8) . . . . ?
C85 C86 C91 C90 173.8(5) . . . . ?
C87 C86 C91 C92 -177.5(5) . . . . ?
C85 C86 C91 C92 -5.1(8) . . . . ?
C89 C90 C91 C86 0.7(9) . . . . ?
C89 C90 C91 C92 179.6(6) . . . . ?
C86 C91 C92 C93 -162.7(5) . . . . ?
C90 C91 C92 C93 18.5(8) . . . . ?
C86 C91 C92 C97 16.8(7) . . . . ?
C90 C91 C92 C97 -162.1(5) . . . . ?
C97 C92 C93 C94 0.6(8) . . . . ?
C91 C92 C93 C94 -180.0(5) . . . . ?
C92 C93 C94 C95 -2.2(9) . . . . ?
C93 C94 C95 C96 1.2(9) . . . . ?
C94 C95 C96 C97 1.5(8) . . . . ?
C95 C96 C97 C92 -3.1(8) . . . . ?
C95 C96 C97 C98 -175.5(5) . . . . ?
C93 C92 C97 C96 2.0(7) . . . . ?
C91 C92 C97 C96 -177.4(5) . . . . ?
C93 C92 C97 C98 174.7(5) . . . . ?
C91 C92 C97 C98 -4.7(7) . . . . ?
C84 C85 C98 C99 23.8(7) . . . . ?
C86 C85 C98 C99 -152.7(5) . . . . ?
C84 C85 C98 C97 -153.5(5) . . . . ?
C86 C85 C98 C97 30.0(7) . . . . ?
C96 C97 C98 C99 -23.7(8) . . . . ?
C92 C97 C98 C99 164.0(5) . . . . ?
C96 C97 C98 C85 153.5(5) . . . . ?
C92 C97 C98 C85 -18.8(7) . . . . ?
C85 C98 C99 C81 -18.3(8) . . . . ?
C97 C98 C99 C81 158.9(5) . . . . ?
C85 C98 C99 C106 158.1(5) . . . . ?
C97 C98 C99 C106 -24.6(8) . . . . ?
C82 C81 C99 C98 -179.4(5) . . . . ?
C80 C81 C99 C98 -1.0(8) . . . . ?
C82 C81 C99 C106 4.1(8) . . . . ?
C80 C81 C99 C106 -177.5(5) . . . . ?
C85 C84 C100 C105 -66.3(7) . . . . ?
C80 C84 C100 C105 116.0(6) . . . . ?
C85 C84 C100 C101 112.9(6) . . . . ?
C80 C84 C100 C101 -64.7(7) . . . . ?
C105 C100 C101 C102 -0.6(9) . . . . ?
C84 C100 C101 C102 -179.9(6) . . . . ?
C100 C101 C102 C103 -0.4(11) . . . . ?
C101 C102 C103 C104 0.6(13) . . . . ?
C102 C103 C104 C105 0.2(13) . . . . ?
C101 C100 C105 C104 1.5(9) . . . . ?
C84 C100 C105 C104 -179.3(6) . . . . ?
C103 C104 C105 C100 -1.3(11) . . . . ?
C98 C99 C106 C111 -53.8(7) . . . . ?
C81 C99 C106 C111 122.7(6) . . . . ?
C98 C99 C106 C107 124.7(6) . . . . ?
C81 C99 C106 C107 -58.9(7) . . . . ?
C111 C106 C107 C108 -0.8(9) . . . . ?
C99 C106 C107 C108 -179.2(6) . . . . ?
C106 C107 C108 C109 0.6(10) . . . . ?
C107 C108 C109 C110 -0.9(10) . . . . ?
C108 C109 C110 C111 1.5(10) . . . . ?
C109 C110 C111 C106 -1.7(9) . . . . ?
C107 C106 C111 C110 1.3(8) . . . . ?
C99 C106 C111 C110 179.8(5) . . . . ?
C116 O7 C112 O8 176.5(5) . . . . ?
C116 O7 C112 C113 -2.5(8) . . . . ?
O8 C112 C113 C114 -176.4(7) . . . . ?
O7 C112 C113 C114 2.5(9) . . . . ?
C112 C113 C114 C115 -0.7(10) . . . . ?
C113 C114 C115 C116 -1.1(9) . . . . ?
C113 C114 C115 C121 175.5(6) . . . . ?
C112 O7 C116 C115 0.8(8) . . . . ?
C112 O7 C116 C117 -178.8(5) . . . . ?
C121 C115 C116 O7 -175.7(5) . . . . ?
C114 C115 C116 O7 1.1(8) . . . . ?
C121 C115 C116 C117 3.8(8) . . . . ?
C114 C115 C116 C117 -179.4(5) . . . . ?
O7 C116 C117 C118 164.8(5) . . . . ?
C115 C116 C117 C118 -14.7(8) . . . . ?
O7 C116 C117 C122 -12.9(8) . . . . ?
C115 C116 C117 C122 167.5(5) . . . . ?
C122 C117 C118 C120 -164.7(5) . . . . ?
C116 C117 C118 C120 17.5(7) . . . . ?
C122 C117 C118 C119 17.8(8) . . . . ?
C116 C117 C118 C119 -160.0(5) . . . . ?
C117 C118 C119 C136 -4.2(8) . . . . ?
C120 C118 C119 C136 178.4(5) . . . . ?
C117 C118 C119 C143 174.4(5) . . . . ?
C120 C118 C119 C143 -3.0(8) . . . . ?
C117 C118 C120 C121 -10.3(8) . . . . ?
C119 C118 C120 C121 167.1(6) . . . . ?
C118 C120 C121 C115 -1.2(9) . . . . ?
C116 C115 C121 C120 4.4(9) . . . . ?
C114 C115 C121 C120 -172.0(6) . . . . ?
C118 C117 C122 C123 -8.9(8) . . . . ?
C116 C117 C122 C123 168.7(5) . . . . ?
C118 C117 C122 C137 170.1(5) . . . . ?
C116 C117 C122 C137 -12.2(8) . . . . ?
C117 C122 C123 C136 -13.5(8) . . . . ?
C137 C122 C123 C136 167.4(5) . . . . ?
C117 C122 C123 C124 166.3(5) . . . . ?
C137 C122 C123 C124 -12.7(8) . . . . ?
C122 C123 C124 C125 -33.9(8) . . . . ?
C136 C123 C124 C125 145.9(5) . . . . ?
C122 C123 C124 C129 153.3(5) . . . . ?
C136 C123 C124 C129 -26.9(7) . . . . ?
C129 C124 C125 C126 -3.0(9) . . . . ?
C123 C124 C125 C126 -175.7(5) . . . . ?
C124 C125 C126 C127 -1.4(9) . . . . ?
C125 C126 C127 C128 4.0(10) . . . . ?
C126 C127 C128 C129 -2.1(9) . . . . ?
C125 C124 C129 C128 4.7(8) . . . . ?
C123 C124 C129 C128 177.8(5) . . . . ?
C125 C124 C129 C130 -171.7(5) . . . . ?
C123 C124 C129 C130 1.3(8) . . . . ?
C127 C128 C129 C124 -2.3(9) . . . . ?
C127 C128 C129 C130 174.1(6) . . . . ?
C124 C129 C130 C131 -162.2(5) . . . . ?
C128 C129 C130 C131 21.4(8) . . . . ?
C124 C129 C130 C135 17.8(8) . . . . ?
C128 C129 C130 C135 -158.6(5) . . . . ?
C135 C130 C131 C132 1.2(9) . . . . ?
C129 C130 C131 C132 -178.8(6) . . . . ?
C130 C131 C132 C133 -0.7(10) . . . . ?
C131 C132 C133 C134 0.4(10) . . . . ?
C132 C133 C134 C135 -0.7(9) . . . . ?
C133 C134 C135 C130 1.2(8) . . . . ?
C133 C134 C135 C136 -168.5(5) . . . . ?
C131 C130 C135 C134 -1.4(8) . . . . ?
C129 C130 C135 C134 178.6(5) . . . . ?
C131 C130 C135 C136 168.8(5) . . . . ?
C129 C130 C135 C136 -11.2(7) . . . . ?
C118 C119 C136 C123 -17.6(8) . . . . ?
C143 C119 C136 C123 163.7(5) . . . . ?
C118 C119 C136 C135 156.1(5) . . . . ?
C143 C119 C136 C135 -22.6(8) . . . . ?
C122 C123 C136 C119 26.9(7) . . . . ?
C124 C123 C136 C119 -153.0(5) . . . . ?
C122 C123 C136 C135 -147.3(5) . . . . ?
C124 C123 C136 C135 32.9(7) . . . . ?
C134 C135 C136 C119 -18.4(8) . . . . ?
C130 C135 C136 C119 172.0(5) . . . . ?
C134 C135 C136 C123 155.3(5) . . . . ?
C130 C135 C136 C123 -14.3(7) . . . . ?
C123 C122 C137 C138 -61.7(7) . . . . ?
C117 C122 C137 C138 119.3(6) . . . . ?
C123 C122 C137 C142 119.1(6) . . . . ?
C117 C122 C137 C142 -60.0(7) . . . . ?
C142 C137 C138 C139 -1.0(8) . . . . ?
C122 C137 C138 C139 179.7(5) . . . . ?
C137 C138 C139 C140 1.0(10) . . . . ?
C138 C139 C140 C141 -0.2(11) . . . . ?
C139 C140 C141 C142 -0.6(11) . . . . ?
C140 C141 C142 C137 0.6(10) . . . . ?
C138 C137 C142 C141 0.2(8) . . . . ?
C122 C137 C142 C141 179.5(5) . . . . ?
C136 C119 C143 C144 -54.9(7) . . . . ?
C118 C119 C143 C144 126.4(6) . . . . ?
C136 C119 C143 C148 121.9(6) . . . . ?
C118 C119 C143 C148 -56.8(7) . . . . ?
C148 C143 C144 C145 -0.9(9) . . . . ?
C119 C143 C144 C145 176.0(6) . . . . ?
C143 C144 C145 C146 0.3(10) . . . . ?
C144 C145 C146 C147 0.0(11) . . . . ?
C145 C146 C147 C148 0.2(12) . . . . ?
C146 C147 C148 C143 -0.7(11) . . . . ?
C144 C143 C148 C147 1.0(9) . . . . ?
C119 C143 C148 C147 -175.8(6) . . . . ?
C149 C150 C151 C152 -172.7(15) . . . . ?
C150 C151 C152 C153 176.4(16) . . . . ?
C151 C152 C153 C154 171.5(17) . . . . ?
C155 C156 C157 C158 176(2) . . . . ?
C156 C157 C158 C159 -154(2) . . . . ?
C157 C158 C159 C160 -73(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.064
