# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2202783'
loop_
_audit_author_name
_audit_author_address
'Zaichun Zhou'
;HNUST
China
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-dimer
_chemical_name_common            cyclomer-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 O8'
_chemical_formula_sum            'C28 H16 O8'
_chemical_formula_weight         480.41

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           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                   7.4769(15)
_cell_length_b                   8.5894(17)
_cell_length_c                   16.333(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                90.00
_cell_volume                     1048.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2958
_cell_measurement_theta_min      2.6794
_cell_measurement_theta_max      27.8585

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_number            10152
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.86
_reflns_number_total             2473
_reflns_number_gt                1899
_reflns_threshold_expression     >2sigma(I)

_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0

_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)+(0.0335P)²+2.3263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2473
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4665(2) 0.1322(2) 1.08452(10) 0.0164(4) Uani 1 1 d . . .
O2 O 0.2953(3) 0.1696(2) 1.19578(11) 0.0235(4) Uani 1 1 d . . .
O3 O 0.1760(3) 0.9115(2) 1.02759(10) 0.0191(4) Uani 1 1 d . . .
O4 O 0.1851(2) 0.8087(2) 0.90058(10) 0.0161(4) Uani 1 1 d . . .
C1 C 0.3384(3) 0.2074(3) 1.12801(14) 0.0144(5) Uani 1 1 d . . .
C2 C 0.2741(3) 0.3487(3) 1.08383(14) 0.0138(5) Uani 1 1 d . . .
C3 C 0.2024(3) 0.4670(3) 1.13174(14) 0.0163(5) Uani 1 1 d . . .
H3 H 0.1794 0.4490 1.1879 0.020 Uiso 1 1 calc R . .
C4 C 0.1653(3) 0.6099(3) 1.09702(14) 0.0161(5) Uani 1 1 d . . .
H4 H 0.1193 0.6915 1.1297 0.019 Uiso 1 1 calc R . .
C5 C 0.1950(3) 0.6355(3) 1.01405(14) 0.0136(5) Uani 1 1 d . . .
C6 C 0.2551(3) 0.5145(3) 0.96544(14) 0.0155(5) Uani 1 1 d . . .
H6 H 0.2678 0.5298 0.9083 0.019 Uiso 1 1 calc R . .
C7 C 0.2966(3) 0.3711(3) 1.00034(14) 0.0154(5) Uani 1 1 d . . .
H7 H 0.3400 0.2888 0.9674 0.019 Uiso 1 1 calc R . .
C8 C 0.1815(3) 0.7990(3) 0.98432(14) 0.0138(5) Uani 1 1 d . . .
C9 C 0.2472(3) 0.9511(3) 0.87017(13) 0.0145(5) Uani 1 1 d . . .
C10 C 0.1316(3) 1.0545(3) 0.83160(14) 0.0174(5) Uani 1 1 d . . .
H10 H 0.0064 1.0355 0.8297 0.021 Uiso 1 1 calc R . .
C11 C 0.2029(4) 1.1873(3) 0.79552(14) 0.0185(5) Uani 1 1 d . . .
H11 H 0.1257 1.2591 0.7681 0.022 Uiso 1 1 calc R . .
C12 C 0.3857(4) 1.2153(3) 0.79946(14) 0.0184(5) Uani 1 1 d . . .
H12 H 0.4329 1.3061 0.7748 0.022 Uiso 1 1 calc R . .
C13 C 0.4996(3) 1.1115(3) 0.83913(14) 0.0165(5) Uani 1 1 d . . .
H13 H 0.6245 1.1313 0.8425 0.020 Uiso 1 1 calc R . .
C14 C 0.4295(3) 0.9792(3) 0.87369(13) 0.0143(5) Uani 1 1 d . . .


_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 1.367(3) . ?
O1 C14 1.401(3) 3_667 ?
O2 C1 1.204(3) . ?
O3 C8 1.199(3) . ?
O4 C8 1.371(3) . ?
O4 C9 1.403(3) . ?
C1 C2 1.487(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C8 1.489(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.381(3) . ?
C9 C14 1.384(4) . ?
C10 C11 1.395(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 O1 1.401(3) 3_667 ?

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 C14 117.21(18) . 3_667 ?
C8 O4 C9 114.85(18) . . ?
O2 C1 O1 123.7(2) . . ?
O2 C1 C2 125.2(2) . . ?
O1 C1 C2 110.90(19) . . ?
C7 C2 C3 120.4(2) . . ?
C7 C2 C1 122.9(2) . . ?
C3 C2 C1 116.5(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 C8 122.7(2) . . ?
C4 C5 C8 117.0(2) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O3 C8 O4 122.7(2) . . ?
O3 C8 C5 124.9(2) . . ?
O4 C8 C5 112.35(19) . . ?
C10 C9 C14 120.8(2) . . ?
C10 C9 O4 120.9(2) . . ?
C14 C9 O4 118.0(2) . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 O1 123.4(2) . 3_667 ?
C9 C14 O1 115.9(2) . 3_667 ?

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
C14 O1 C1 O2 -10.0(4) 3_667 . . . ?
C14 O1 C1 C2 164.7(2) 3_667 . . . ?
O2 C1 C2 C7 -166.0(3) . . . . ?
O1 C1 C2 C7 19.5(3) . . . . ?
O2 C1 C2 C3 19.5(4) . . . . ?
O1 C1 C2 C3 -155.0(2) . . . . ?
C7 C2 C3 C4 -4.4(4) . . . . ?
C1 C2 C3 C4 170.2(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 2.7(4) . . . . ?
C3 C4 C5 C8 -169.9(2) . . . . ?
C4 C5 C6 C7 -4.1(4) . . . . ?
C8 C5 C6 C7 168.0(2) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C3 C2 C7 C6 3.0(4) . . . . ?
C1 C2 C7 C6 -171.3(2) . . . . ?
C9 O4 C8 O3 22.4(3) . . . . ?
C9 O4 C8 C5 -154.5(2) . . . . ?
C6 C5 C8 O3 -159.7(2) . . . . ?
C4 C5 C8 O3 12.6(4) . . . . ?
C6 C5 C8 O4 17.2(3) . . . . ?
C4 C5 C8 O4 -170.5(2) . . . . ?
C8 O4 C9 C10 -108.9(2) . . . . ?
C8 O4 C9 C14 76.4(3) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
O4 C9 C10 C11 -173.9(2) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
C12 C13 C14 O1 -179.6(2) . . . 3_667 ?
C10 C9 C14 C13 0.4(3) . . . . ?
O4 C9 C14 C13 175.0(2) . . . . ?
C10 C9 C14 O1 179.0(2) . . . 3_667 ?
O4 C9 C14 O1 -6.4(3) . . . 3_667 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.070
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        methanol/chloroform
####################################################################### 
# 
# 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_poCOO4+4
_database_code_depnum_ccdc_archive 'CCDC 2202785'
loop_
_audit_author_name
_audit_author_address
'Zaichun Zhou'
;HNUST
China
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-tetramer
_chemical_name_common            cyclomer-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H32 O16'
_chemical_formula_sum            'C56 H32 O16'
_chemical_formula_weight         960.82

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           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   18.435(4)
_cell_length_b                   7.4378(15)
_cell_length_c                   19.155(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.16(3)
_cell_angle_gamma                90.00
_cell_volume                     2624.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6770
_cell_measurement_theta_min      1.5050
_cell_measurement_theta_max      27.9024

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9822
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25707
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4619
_reflns_number_gt                3967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.3000P)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    CONSTR
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.136(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4619
_refine_ls_number_parameters     326
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.1063
_refine_ls_wR_factor_ref         0.3678
_refine_ls_wR_factor_gt          0.3520
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.73441(12) 0.4175(3) 0.50504(11) 0.0299(7) Uani 1 1 d . . .
O2 O 0.68259(17) 0.1735(3) 0.55225(15) 0.0552(9) Uani 1 1 d U . .
O3 O 0.49778(11) 0.9984(3) 0.64896(11) 0.0298(6) Uani 1 1 d . . .
O4 O 0.43261(13) 0.7702(3) 0.69238(14) 0.0395(7) Uani 1 1 d . . .
O5 O 0.46739(12) 1.0737(3) 0.78422(11) 0.0303(7) Uani 1 1 d . . .
O6 O 0.50187(15) 1.3252(3) 0.84200(14) 0.0460(8) Uani 1 1 d . . .
O7 O 0.63084(11) 0.5120(3) 1.02306(11) 0.0282(6) Uani 1 1 d . . .
O8 O 0.67473(15) 0.7427(3) 1.08620(13) 0.0436(8) Uani 1 1 d . . .
C1 C 0.68755(19) 0.3334(4) 0.54712(17) 0.0357(8) Uani 1 1 d . . .
C2 C 0.64177(19) 0.4683(4) 0.58302(17) 0.0343(8) Uani 1 1 d . . .
C3 C 0.65106(18) 0.6518(4) 0.57388(16) 0.0316(8) Uani 1 1 d . . .
H3 H 0.6905 0.6955 0.5482 0.038 Uiso 1 1 calc R . .
C4 C 0.60249(17) 0.7716(4) 0.60241(16) 0.0301(8) Uani 1 1 d . . .
H4 H 0.6087 0.8975 0.5969 0.036 Uiso 1 1 calc R . .
C5 C 0.54453(16) 0.7046(4) 0.63916(16) 0.0299(8) Uani 1 1 d . . .
C6 C 0.5372(2) 0.5229(5) 0.6508(2) 0.0417(10) Uani 1 1 d . . .
H6 H 0.4984 0.4794 0.6774 0.050 Uiso 1 1 calc R . .
C7 C 0.5864(2) 0.4040(4) 0.6237(2) 0.0440(10) Uani 1 1 d . . .
H7 H 0.5825 0.2789 0.6327 0.053 Uiso 1 1 calc R . .
C8 C 0.48575(16) 0.8229(4) 0.66426(16) 0.0288(8) Uani 1 1 d . . .
C9 C 0.44073(16) 1.1178(4) 0.66365(16) 0.0285(8) Uani 1 1 d . . .
C10 C 0.40217(18) 1.1927(4) 0.60869(17) 0.0336(8) Uani 1 1 d . . .
H10 H 0.4123 1.1603 0.5621 0.040 Uiso 1 1 calc R . .
C11 C 0.34802(19) 1.3166(5) 0.62173(17) 0.0367(9) Uani 1 1 d . . .
H11 H 0.3210 1.3700 0.5839 0.044 Uiso 1 1 calc R . .
C12 C 0.33321(18) 1.3628(5) 0.69060(17) 0.0363(9) Uani 1 1 d . . .
H12 H 0.2961 1.4475 0.6996 0.044 Uiso 1 1 calc R . .
C13 C 0.37254(17) 1.2853(4) 0.74527(16) 0.0315(8) Uani 1 1 d . . .
H13 H 0.3621 1.3145 0.7921 0.038 Uiso 1 1 calc R . .
C14 C 0.42702(16) 1.1653(4) 0.73164(15) 0.0274(8) Uani 1 1 d . . .
C15 C 0.50144(16) 1.1642(4) 0.83667(16) 0.0298(8) Uani 1 1 d . . .
C16 C 0.53820(17) 1.0367(4) 0.88646(16) 0.0300(8) Uani 1 1 d . . .
C17 C 0.53797(17) 0.8525(4) 0.87401(17) 0.0319(8) Uani 1 1 d . . .
H17 H 0.5157 0.8063 0.8322 0.038 Uiso 1 1 calc R . .
C18 C 0.57020(17) 0.7364(4) 0.92253(16) 0.0297(8) Uani 1 1 d . . .
H18 H 0.5690 0.6102 0.9148 0.036 Uiso 1 1 calc R . .
C19 C 0.60397(15) 0.8056(4) 0.98196(15) 0.0273(8) Uani 1 1 d . . .
C20 C 0.60578(17) 0.9907(4) 0.99376(16) 0.0319(8) Uani 1 1 d . . .
H20 H 0.6295 1.0373 1.0347 0.038 Uiso 1 1 calc R . .
C21 C 0.57282(18) 1.1063(4) 0.94551(17) 0.0335(8) Uani 1 1 d . . .
H21 H 0.5741 1.2325 0.9531 0.040 Uiso 1 1 calc R . .
C22 C 0.64049(16) 0.6900(4) 1.03641(15) 0.0264(8) Uani 1 1 d . . .
C23 C 0.66702(16) 0.3933(4) 1.06869(15) 0.0247(7) Uani 1 1 d . . .
C24 C 0.73419(15) 0.3288(4) 1.05099(14) 0.0241(7) Uani 1 1 d . . .
C25 C 0.76974(17) 0.2011(4) 1.09177(16) 0.0299(8) Uani 1 1 d . . .
H25 H 0.8157 0.1560 1.0793 0.036 Uiso 1 1 calc R . .
C26 C 0.73705(18) 0.1402(4) 1.15123(16) 0.0335(8) Uani 1 1 d . . .
H26 H 0.7604 0.0499 1.1790 0.040 Uiso 1 1 calc R . .
C27 C 0.67112(19) 0.2083(4) 1.17083(17) 0.0351(8) Uani 1 1 d . . .
H27 H 0.6502 0.1681 1.2126 0.042 Uiso 1 1 calc R . .
C28 C 0.63553(17) 0.3364(4) 1.12891(16) 0.0302(8) Uani 1 1 d . . .
H28 H 0.5901 0.3840 1.1417 0.036 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
O1 C1 1.356(4) . ?
O1 C24 1.403(3) 2_656 ?
O2 C1 1.197(4) . ?
O3 C8 1.358(4) . ?
O3 C9 1.413(4) . ?
O4 C8 1.201(4) . ?
O5 C15 1.345(4) . ?
O5 C14 1.406(3) . ?
O6 C15 1.202(4) . ?
O7 C22 1.358(4) . ?
O7 C23 1.395(4) . ?
O8 C22 1.190(4) . ?
C1 C2 1.495(4) . ?
C2 C3 1.388(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 C8 1.489(4) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.367(4) . ?
C9 C14 1.382(4) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.490(4) . ?
C16 C21 1.379(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(4) . ?
C19 C22 1.493(4) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C28 1.377(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.380(4) . ?
C24 O1 1.403(3) 2_656 ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C24 121.9(2) . 2_656 ?
C8 O3 C9 115.6(2) . . ?
C15 O5 C14 120.8(2) . . ?
C22 O7 C23 116.3(2) . . ?
O2 C1 O1 124.0(3) . . ?
O2 C1 C2 125.6(3) . . ?
O1 C1 C2 110.3(3) . . ?
C3 C2 C7 120.4(3) . . ?
C3 C2 C1 121.8(3) . . ?
C7 C2 C1 117.7(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 C8 116.7(3) . . ?
C4 C5 C8 122.2(3) . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O4 C8 O3 123.6(3) . . ?
O4 C8 C5 124.6(3) . . ?
O3 C8 C5 111.8(2) . . ?
C10 C9 C14 120.9(3) . . ?
C10 C9 O3 118.2(3) . . ?
C14 C9 O3 120.8(3) . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 O5 123.3(3) . . ?
C9 C14 O5 116.1(3) . . ?
O6 C15 O5 124.3(3) . . ?
O6 C15 C16 125.4(3) . . ?
O5 C15 C16 110.3(3) . . ?
C21 C16 C17 120.6(3) . . ?
C21 C16 C15 118.1(3) . . ?
C17 C16 C15 121.3(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 C22 122.7(3) . . ?
C20 C19 C22 116.6(3) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C16 C21 C20 119.5(3) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O8 C22 O7 122.2(3) . . ?
O8 C22 C19 125.6(3) . . ?
O7 C22 C19 112.2(2) . . ?
C28 C23 C24 120.6(3) . . ?
C28 C23 O7 120.8(3) . . ?
C24 C23 O7 118.5(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 O1 123.8(3) . 2_656 ?
C23 C24 O1 115.1(2) . 2_656 ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.2(3) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?

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
C24 O1 C1 O2 19.3(5) 2_656 . . . ?
C24 O1 C1 C2 -158.4(3) 2_656 . . . ?
O2 C1 C2 C3 -179.8(4) . . . . ?
O1 C1 C2 C3 -2.2(5) . . . . ?
O2 C1 C2 C7 -3.0(6) . . . . ?
O1 C1 C2 C7 174.6(3) . . . . ?
C7 C2 C3 C4 -3.4(5) . . . . ?
C1 C2 C3 C4 173.3(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 3.6(5) . . . . ?
C3 C4 C5 C8 -173.0(3) . . . . ?
C4 C5 C6 C7 -2.3(5) . . . . ?
C8 C5 C6 C7 174.5(3) . . . . ?
C5 C6 C7 C2 -1.9(6) . . . . ?
C3 C2 C7 C6 4.8(6) . . . . ?
C1 C2 C7 C6 -172.1(3) . . . . ?
C9 O3 C8 O4 -4.5(4) . . . . ?
C9 O3 C8 C5 173.0(2) . . . . ?
C6 C5 C8 O4 -1.4(5) . . . . ?
C4 C5 C8 O4 175.3(3) . . . . ?
C6 C5 C8 O3 -178.9(3) . . . . ?
C4 C5 C8 O3 -2.1(4) . . . . ?
C8 O3 C9 C10 -109.8(3) . . . . ?
C8 O3 C9 C14 73.8(4) . . . . ?
C14 C9 C10 C11 -0.7(5) . . . . ?
O3 C9 C10 C11 -177.1(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 C9 -2.2(5) . . . . ?
C12 C13 C14 O5 -176.9(3) . . . . ?
C10 C9 C14 C13 2.0(5) . . . . ?
O3 C9 C14 C13 178.3(3) . . . . ?
C10 C9 C14 O5 177.0(3) . . . . ?
O3 C9 C14 O5 -6.7(4) . . . . ?
C15 O5 C14 C13 -53.8(4) . . . . ?
C15 O5 C14 C9 131.4(3) . . . . ?
C14 O5 C15 O6 -1.9(5) . . . . ?
C14 O5 C15 C16 178.2(3) . . . . ?
O6 C15 C16 C21 3.4(5) . . . . ?
O5 C15 C16 C21 -176.8(3) . . . . ?
O6 C15 C16 C17 -176.5(3) . . . . ?
O5 C15 C16 C17 3.4(4) . . . . ?
C21 C16 C17 C18 2.6(5) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C16 C17 C18 C19 -1.8(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C17 C18 C19 C22 -179.4(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C22 C19 C20 C21 -179.8(3) . . . . ?
C17 C16 C21 C20 -1.9(5) . . . . ?
C15 C16 C21 C20 178.2(3) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C23 O7 C22 O8 -3.8(4) . . . . ?
C23 O7 C22 C19 175.9(2) . . . . ?
C18 C19 C22 O8 174.5(3) . . . . ?
C20 C19 C22 O8 -5.2(5) . . . . ?
C18 C19 C22 O7 -5.2(4) . . . . ?
C20 C19 C22 O7 175.1(3) . . . . ?
C22 O7 C23 C28 87.8(3) . . . . ?
C22 O7 C23 C24 -94.4(3) . . . . ?
C28 C23 C24 C25 2.6(4) . . . . ?
O7 C23 C24 C25 -175.2(2) . . . . ?
C28 C23 C24 O1 -170.2(3) . . . 2_656 ?
O7 C23 C24 O1 12.0(4) . . . 2_656 ?
C23 C24 C25 C26 -0.7(4) . . . . ?
O1 C24 C25 C26 171.5(3) 2_656 . . . ?
C24 C25 C26 C27 -1.7(5) . . . . ?
C25 C26 C27 C28 2.2(5) . . . . ?
C24 C23 C28 C27 -2.1(4) . . . . ?
O7 C23 C28 C27 175.7(3) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.179
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_compound_source        methanol/chloroform
####################################################################### 
# 
# 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_TDCOO
_database_code_depnum_ccdc_archive 'CCDC 2202784'
loop_
_audit_author_name
_audit_author_address
'Zaichun Zhou'
;HNUST
China
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-trimer
_chemical_name_common            cyclomer-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C42.50 H24.50 Cl1.50 O12'
_chemical_formula_sum            'C42.50 H24.50 Cl1.50 O12'
_chemical_formula_weight         780.30

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'
Cl Cl 0.1484 0.1585 '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                   10.8880(10)
_cell_length_b                   13.8810(12)
_cell_length_c                   25.599(2)
_cell_angle_alpha                91.993(8)
_cell_angle_beta                 97.768(8)
_cell_angle_gamma                104.694(4)
_cell_volume                     3698.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9674
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9482
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35901
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.85
_reflns_number_total             17139
_reflns_number_gt                11975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_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)+(0.0566P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17139
_refine_ls_number_parameters     1046
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.88846(15) 0.15005(12) 0.37823(6) 0.0340(4) Uani 1 1 d . . .
O2 O 0.89499(13) 0.21471(10) 0.29850(5) 0.0239(3) Uani 1 1 d . . .
O3 O 0.84211(12) 0.01256(10) 0.28509(5) 0.0233(3) Uani 1 1 d . . .
O4 O 0.90214(14) -0.09222(11) 0.34416(6) 0.0322(4) Uani 1 1 d . . .
O5 O 0.19472(13) -0.19344(11) 0.30076(6) 0.0294(3) Uani 1 1 d . . .
O6 O 0.25791(13) -0.30122(10) 0.35689(5) 0.0244(3) Uani 1 1 d . . .
O7 O 0.08820(13) -0.21279(9) 0.39915(5) 0.0240(3) Uani 1 1 d . . .
O8 O 0.07666(15) -0.24177(10) 0.48507(6) 0.0318(4) Uani 1 1 d . . .
O9 O 0.26812(15) 0.28426(10) 0.53640(6) 0.0316(4) Uani 1 1 d . . .
O10 O 0.21775(14) 0.29294(10) 0.44803(6) 0.0286(3) Uani 1 1 d . . .
O11 O 0.44376(14) 0.40657(11) 0.42454(6) 0.0298(3) Uani 1 1 d . . .
O12 O 0.37830(15) 0.41863(12) 0.33758(6) 0.0358(4) Uani 1 1 d . . .
O13 O -0.24796(15) 0.77619(11) -0.03181(6) 0.0330(4) Uani 1 1 d . . .
O14 O -0.24820(14) 0.80689(10) 0.05573(6) 0.0289(3) Uani 1 1 d . . .
O15 O -0.00282(14) 0.93056(11) 0.06795(5) 0.0277(3) Uani 1 1 d . . .
O16 O -0.02745(14) 0.92466(12) 0.15432(6) 0.0328(4) Uani 1 1 d . . .
O17 O 0.48596(16) 0.68100(14) 0.11340(6) 0.0471(5) Uani 1 1 d . . .
O18 O 0.53375(13) 0.76560(10) 0.19368(5) 0.0250(3) Uani 1 1 d . . .
O19 O 0.47584(13) 0.57310(11) 0.21846(6) 0.0311(4) Uani 1 1 d . . .
O20 O 0.49247(16) 0.44118(13) 0.16775(8) 0.0560(5) Uani 1 1 d . . .
O21 O -0.18226(13) 0.37215(10) 0.20847(6) 0.0267(3) Uani 1 1 d . . .
O22 O -0.16393(13) 0.23955(10) 0.15827(6) 0.0273(3) Uani 1 1 d . . .
O23 O -0.35262(14) 0.32053(10) 0.10966(5) 0.0271(3) Uani 1 1 d . . .
O24 O -0.42366(15) 0.26339(10) 0.02409(6) 0.0331(4) Uani 1 1 d . . .
C1 C 0.8464(2) 0.19717(15) 0.34482(8) 0.0252(5) Uani 1 1 d . . .
C2 C 0.73871(19) 0.24435(14) 0.34898(8) 0.0231(4) Uani 1 1 d . . .
C3 C 0.7041(2) 0.25311(17) 0.39913(9) 0.0324(5) Uani 1 1 d . . .
H3 H 0.7470 0.2281 0.4283 0.039 Uiso 1 1 calc R . .
C4 C 0.6073(2) 0.29818(17) 0.40650(9) 0.0321(5) Uani 1 1 d . . .
H4 H 0.5832 0.3032 0.4406 0.039 Uiso 1 1 calc R . .
C5 C 0.54489(19) 0.33632(14) 0.36370(8) 0.0236(4) Uani 1 1 d . . .
C6 C 0.57764(19) 0.32581(15) 0.31328(8) 0.0233(4) Uani 1 1 d . . .
H6 H 0.5337 0.3498 0.2840 0.028 Uiso 1 1 calc R . .
C7 C 0.67459(19) 0.28020(14) 0.30606(8) 0.0236(4) Uani 1 1 d . . .
H7 H 0.6973 0.2734 0.2718 0.028 Uiso 1 1 calc R . .
C8 C 0.4456(2) 0.39077(15) 0.37183(8) 0.0247(5) Uani 1 1 d . . .
C9 C 0.99456(19) 0.17015(14) 0.29092(8) 0.0215(4) Uani 1 1 d . . .
C10 C 0.96991(18) 0.06678(15) 0.28383(8) 0.0219(4) Uani 1 1 d . . .
C11 C 1.0652(2) 0.02304(16) 0.27343(8) 0.0272(5) Uani 1 1 d . . .
H11 H 1.0482 -0.0475 0.2687 0.033 Uiso 1 1 calc R . .
C12 C 1.1867(2) 0.08349(17) 0.26987(9) 0.0313(5) Uani 1 1 d . . .
H12 H 1.2528 0.0541 0.2624 0.038 Uiso 1 1 calc R . .
C13 C 1.2118(2) 0.18663(17) 0.27722(9) 0.0313(5) Uani 1 1 d . . .
H13 H 1.2951 0.2274 0.2749 0.038 Uiso 1 1 calc R . .
C14 C 1.1157(2) 0.23065(15) 0.28794(8) 0.0270(5) Uani 1 1 d . . .
H14 H 1.1329 0.3012 0.2931 0.032 Uiso 1 1 calc R . .
C15 C 0.8195(2) -0.06209(14) 0.31918(8) 0.0233(4) Uani 1 1 d . . .
C16 C 0.67933(19) -0.10059(14) 0.32084(8) 0.0218(4) Uani 1 1 d . . .
C17 C 0.59109(19) -0.04586(15) 0.30555(8) 0.0245(5) Uani 1 1 d . . .
H17 H 0.6194 0.0186 0.2932 0.029 Uiso 1 1 calc R . .
C18 C 0.4617(2) -0.08553(15) 0.30843(8) 0.0252(5) Uani 1 1 d . . .
H18 H 0.4018 -0.0479 0.2982 0.030 Uiso 1 1 calc R . .
C19 C 0.41941(18) -0.18032(14) 0.32623(7) 0.0210(4) Uani 1 1 d . . .
C20 C 0.5085(2) -0.23486(15) 0.34199(8) 0.0253(5) Uani 1 1 d . . .
H20 H 0.4804 -0.2993 0.3545 0.030 Uiso 1 1 calc R . .
C21 C 0.6375(2) -0.19493(15) 0.33942(8) 0.0265(5) Uani 1 1 d . . .
H21 H 0.6977 -0.2319 0.3503 0.032 Uiso 1 1 calc R . .
C22 C 0.27898(19) -0.22214(15) 0.32587(8) 0.0227(4) Uani 1 1 d . . .
C23 C 0.13079(18) -0.35602(14) 0.35882(8) 0.0202(4) Uani 1 1 d . . .
C24 C 0.04753(19) -0.31465(14) 0.38277(8) 0.0215(4) Uani 1 1 d . . .
C25 C -0.07387(19) -0.37276(15) 0.38824(8) 0.0254(5) Uani 1 1 d . . .
H25 H -0.1319 -0.3445 0.4042 0.031 Uiso 1 1 calc R . .
C26 C -0.1088(2) -0.47274(16) 0.37002(8) 0.0298(5) Uani 1 1 d . . .
H26 H -0.1912 -0.5133 0.3739 0.036 Uiso 1 1 calc R . .
C27 C -0.0250(2) -0.51406(15) 0.34628(9) 0.0302(5) Uani 1 1 d . . .
H27 H -0.0505 -0.5824 0.3336 0.036 Uiso 1 1 calc R . .
C28 C 0.0962(2) -0.45568(15) 0.34095(8) 0.0267(5) Uani 1 1 d . . .
H28 H 0.1546 -0.4839 0.3252 0.032 Uiso 1 1 calc R . .
C29 C 0.09643(18) -0.18388(14) 0.45125(8) 0.0205(4) Uani 1 1 d . . .
C30 C 0.13331(17) -0.07294(14) 0.46013(8) 0.0190(4) Uani 1 1 d . . .
C31 C 0.15125(18) -0.01132(14) 0.41828(8) 0.0219(4) Uani 1 1 d . . .
H31 H 0.1432 -0.0397 0.3833 0.026 Uiso 1 1 calc R . .
C32 C 0.18085(18) 0.09160(14) 0.42817(8) 0.0216(4) Uani 1 1 d . . .
H32 H 0.1904 0.1339 0.3998 0.026 Uiso 1 1 calc R . .
C33 C 0.19652(18) 0.13288(14) 0.47996(8) 0.0211(4) Uani 1 1 d . . .
C34 C 0.18091(19) 0.07107(15) 0.52194(8) 0.0233(4) Uani 1 1 d . . .
H34 H 0.1930 0.0996 0.5571 0.028 Uiso 1 1 calc R . .
C35 C 0.14774(19) -0.03208(14) 0.51207(8) 0.0224(4) Uani 1 1 d . . .
H35 H 0.1350 -0.0744 0.5403 0.027 Uiso 1 1 calc R . .
C36 C 0.23162(19) 0.24278(14) 0.49277(8) 0.0227(4) Uani 1 1 d . . .
C37 C 0.2433(2) 0.39735(14) 0.45547(8) 0.0240(4) Uani 1 1 d . . .
C38 C 0.3550(2) 0.45495(15) 0.44056(8) 0.0237(4) Uani 1 1 d . . .
C39 C 0.3823(2) 0.55798(15) 0.44546(8) 0.0294(5) Uani 1 1 d . . .
H39 H 0.4591 0.5978 0.4356 0.035 Uiso 1 1 calc R . .
C40 C 0.2955(2) 0.60225(16) 0.46509(9) 0.0326(5) Uani 1 1 d . . .
H40 H 0.3128 0.6730 0.4683 0.039 Uiso 1 1 calc R . .
C41 C 0.1835(2) 0.54429(17) 0.48012(9) 0.0325(5) Uani 1 1 d . . .
H41 H 0.1250 0.5755 0.4937 0.039 Uiso 1 1 calc R . .
C42 C 0.1571(2) 0.44082(16) 0.47532(8) 0.0302(5) Uani 1 1 d . . .
H42 H 0.0809 0.4007 0.4855 0.036 Uiso 1 1 calc R . .
C43 C -0.25907(19) 0.74572(15) 0.01142(8) 0.0236(4) Uani 1 1 d . . .
C44 C -0.28598(18) 0.63926(14) 0.02451(8) 0.0211(4) Uani 1 1 d . . .
C45 C -0.32708(19) 0.56484(15) -0.01711(8) 0.0242(5) Uani 1 1 d . . .
H45 H -0.3344 0.5824 -0.0527 0.029 Uiso 1 1 calc R . .
C46 C -0.35704(19) 0.46530(15) -0.00591(8) 0.0245(5) Uani 1 1 d . . .
H46 H -0.3869 0.4144 -0.0339 0.029 Uiso 1 1 calc R . .
C47 C -0.34334(18) 0.43991(14) 0.04653(8) 0.0199(4) Uani 1 1 d . . .
C48 C -0.2997(2) 0.51422(14) 0.08790(8) 0.0242(4) Uani 1 1 d . . .
H48 H -0.2888 0.4966 0.1234 0.029 Uiso 1 1 calc R . .
C49 C -0.2723(2) 0.61371(15) 0.07681(8) 0.0254(5) Uani 1 1 d . . .
H49 H -0.2441 0.6646 0.1048 0.030 Uiso 1 1 calc R . .
C50 C -0.37869(18) 0.33202(14) 0.05683(8) 0.0212(4) Uani 1 1 d . . .
C51 C -0.2321(2) 0.90914(14) 0.04963(8) 0.0248(5) Uani 1 1 d . . .
C52 C -0.1084(2) 0.97222(15) 0.05874(8) 0.0238(4) Uani 1 1 d . . .
C53 C -0.0894(2) 1.07418(15) 0.05744(8) 0.0274(5) Uani 1 1 d . . .
H53 H -0.0051 1.1174 0.0630 0.033 Uiso 1 1 calc R . .
C54 C -0.1960(2) 1.11269(16) 0.04781(8) 0.0298(5) Uani 1 1 d . . .
H54 H -0.1841 1.1828 0.0472 0.036 Uiso 1 1 calc R . .
C55 C -0.3193(2) 1.04995(16) 0.03913(9) 0.0318(5) Uani 1 1 d . . .
H55 H -0.3913 1.0771 0.0328 0.038 Uiso 1 1 calc R . .
C56 C -0.3372(2) 0.94748(16) 0.03977(9) 0.0310(5) Uani 1 1 d . . .
H56 H -0.4213 0.9040 0.0334 0.037 Uiso 1 1 calc R . .
C57 C 0.0279(2) 0.90764(15) 0.11877(8) 0.0241(5) Uani 1 1 d . . .
C58 C 0.13808(19) 0.86138(14) 0.12433(8) 0.0226(4) Uani 1 1 d . . .
C59 C 0.1899(2) 0.83464(18) 0.08088(9) 0.0341(5) Uani 1 1 d . . .
H59 H 0.1537 0.8449 0.0463 0.041 Uiso 1 1 calc R . .
C60 C 0.2938(2) 0.79313(18) 0.08763(9) 0.0347(5) Uani 1 1 d . . .
H60 H 0.3276 0.7740 0.0578 0.042 Uiso 1 1 calc R . .
C61 C 0.34849(19) 0.77961(15) 0.13853(8) 0.0243(5) Uani 1 1 d . . .
C62 C 0.29658(19) 0.80618(15) 0.18211(8) 0.0249(5) Uani 1 1 d . . .
H62 H 0.3333 0.7967 0.2168 0.030 Uiso 1 1 calc R . .
C63 C 0.1917(2) 0.84629(15) 0.17507(8) 0.0251(5) Uani 1 1 d . . .
H63 H 0.1562 0.8636 0.2049 0.030 Uiso 1 1 calc R . .
C64 C 0.4604(2) 0.73570(16) 0.14539(8) 0.0272(5) Uani 1 1 d . . .
C65 C 0.63465(19) 0.71980(15) 0.20748(8) 0.0227(4) Uani 1 1 d . . .
C66 C 0.60692(19) 0.62203(15) 0.22113(8) 0.0256(5) Uani 1 1 d . . .
C67 C 0.7048(2) 0.57911(17) 0.23963(9) 0.0327(5) Uani 1 1 d . . .
H67 H 0.6856 0.5120 0.2492 0.039 Uiso 1 1 calc R . .
C68 C 0.8314(2) 0.63566(17) 0.24401(9) 0.0333(5) Uani 1 1 d . . .
H68 H 0.8992 0.6071 0.2569 0.040 Uiso 1 1 calc R . .
C69 C 0.8596(2) 0.73316(17) 0.22980(9) 0.0313(5) Uani 1 1 d . . .
H69 H 0.9464 0.7711 0.2328 0.038 Uiso 1 1 calc R . .
C70 C 0.76045(19) 0.77599(15) 0.21110(8) 0.0267(5) Uani 1 1 d . . .
H70 H 0.7792 0.8428 0.2010 0.032 Uiso 1 1 calc R . .
C71 C 0.4281(2) 0.48418(16) 0.18888(10) 0.0332(5) Uani 1 1 d . . .
C72 C 0.2858(2) 0.44814(15) 0.18692(9) 0.0279(5) Uani 1 1 d . . .
C73 C 0.2142(2) 0.50422(16) 0.20896(9) 0.0320(5) Uani 1 1 d . . .
H73 H 0.2552 0.5689 0.2255 0.038 Uiso 1 1 calc R . .
C74 C 0.0820(2) 0.46560(16) 0.20684(9) 0.0299(5) Uani 1 1 d . . .
H74 H 0.0330 0.5040 0.2219 0.036 Uiso 1 1 calc R . .
C75 C 0.02200(19) 0.37107(15) 0.18269(8) 0.0236(4) Uani 1 1 d . . .
C76 C 0.0932(2) 0.31549(16) 0.15984(9) 0.0311(5) Uani 1 1 d . . .
H76 H 0.0521 0.2511 0.1430 0.037 Uiso 1 1 calc R . .
C77 C 0.2250(2) 0.35445(16) 0.16163(9) 0.0326(5) Uani 1 1 d . . .
H77 H 0.2735 0.3170 0.1455 0.039 Uiso 1 1 calc R . .
C78 C -0.1185(2) 0.33128(15) 0.18535(8) 0.0228(4) Uani 1 1 d . . .
C79 C -0.29457(19) 0.18982(14) 0.15643(8) 0.0240(5) Uani 1 1 d . . .
C80 C -0.39009(19) 0.22624(14) 0.12873(8) 0.0232(4) Uani 1 1 d . . .
C81 C -0.5175(2) 0.17173(17) 0.12294(9) 0.0322(5) Uani 1 1 d . . .
H81 H -0.5831 0.1966 0.1043 0.039 Uiso 1 1 calc R . .
C82 C -0.5475(2) 0.07989(18) 0.14489(9) 0.0404(6) Uani 1 1 d . . .
H82 H -0.6344 0.0417 0.1411 0.048 Uiso 1 1 calc R . .
C83 C -0.4521(2) 0.04342(17) 0.17227(9) 0.0407(6) Uani 1 1 d . . .
H83 H -0.4740 -0.0193 0.1871 0.049 Uiso 1 1 calc R . .
C84 C -0.3246(2) 0.09831(16) 0.17807(9) 0.0341(6) Uani 1 1 d . . .
H84 H -0.2589 0.0734 0.1966 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.55282(14) 0.12945(10) 0.52996(6) 0.0539(4) Uani 0.50 1 d PD . .
Cl2 Cl 0.51105(17) 0.00550(17) 0.43304(6) 0.0817(6) Uani 0.50 1 d PD . .
Cl3 Cl 0.47807(19) -0.08397(13) 0.53253(9) 0.0905(6) Uani 0.50 1 d PD . .
C85 C 0.4668(4) 0.0164(3) 0.49463(17) 0.0343(11) Uani 0.50 1 d PD . .
H85A H 0.3780 0.0170 0.4892 0.041 Uiso 0.50 1 d PR . .
Cl4 Cl -0.0294(2) 0.3923(2) 1.02955(9) 0.0894(9) Uani 0.50 1 d PD . .
Cl5 Cl 0.0407(3) 0.60074(19) 1.00938(18) 0.1558(17) Uani 0.50 1 d PD . .
Cl6 Cl -0.0779(2) 0.45177(18) 0.92312(8) 0.1037(7) Uani 0.50 1 d PD . .
C86 C 0.0203(5) 0.4824(4) 0.9826(2) 0.069(2) Uani 0.50 1 d PD . .
H86A H 0.1036 0.4777 0.9763 0.083 Uiso 0.50 1 d PR . .


_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 1.206(2) . ?
O2 C1 1.368(2) . ?
O2 C9 1.409(2) . ?
O3 C15 1.374(2) . ?
O3 C10 1.409(2) . ?
O4 C15 1.203(2) . ?
O5 C22 1.207(2) . ?
O6 C22 1.368(2) . ?
O6 C23 1.408(2) . ?
O7 C29 1.364(2) . ?
O7 C24 1.401(2) . ?
O8 C29 1.205(2) . ?
O9 C36 1.207(2) . ?
O10 C36 1.372(2) . ?
O10 C37 1.406(2) . ?
O11 C8 1.363(2) . ?
O11 C38 1.404(2) . ?
O12 C8 1.204(2) . ?
O13 C43 1.209(2) . ?
O14 C43 1.367(2) . ?
O14 C51 1.402(2) . ?
O15 C57 1.368(2) . ?
O15 C52 1.409(2) . ?
O16 C57 1.205(2) . ?
O17 C64 1.204(2) . ?
O18 C64 1.366(2) . ?
O18 C65 1.415(2) . ?
O19 C71 1.368(3) . ?
O19 C66 1.408(2) . ?
O20 C71 1.197(3) . ?
O21 C78 1.201(2) . ?
O22 C78 1.369(2) . ?
O22 C79 1.408(2) . ?
O23 C50 1.367(2) . ?
O23 C80 1.395(2) . ?
O24 C50 1.203(2) . ?
C1 C2 1.494(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 C8 1.499(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C14 1.386(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.378(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.491(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.396(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C19 C22 1.490(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C28 1.382(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.491(3) . ?
C30 C31 1.397(3) . ?
C30 C35 1.400(3) . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(3) . ?
C33 C36 1.489(3) . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 C42 1.378(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.491(3) . ?
C44 C49 1.395(3) . ?
C44 C45 1.401(3) . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(3) . ?
C47 C50 1.491(3) . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 C56 1.377(3) . ?
C51 C52 1.392(3) . ?
C52 C53 1.380(3) . ?
C53 C54 1.392(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.491(3) . ?
C58 C59 1.393(3) . ?
C58 C63 1.395(3) . ?
C59 C60 1.388(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.396(3) . ?
C61 C64 1.488(3) . ?
C62 C63 1.386(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.382(3) . ?
C65 C70 1.383(3) . ?
C66 C67 1.386(3) . ?
C67 C68 1.391(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.495(3) . ?
C72 C73 1.389(3) . ?
C72 C77 1.392(3) . ?
C73 C74 1.396(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(3) . ?
C75 C78 1.500(3) . ?
C76 C77 1.393(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C79 C84 1.384(3) . ?
C79 C80 1.390(3) . ?
C80 C81 1.386(3) . ?
C81 C82 1.391(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.386(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
Cl1 Cl3 1.658(3) 2_656 ?
Cl1 C85 1.757(5) . ?
Cl1 C85 2.048(4) 2_656 ?
Cl1 Cl2 2.128(3) 2_656 ?
Cl2 Cl3 1.348(3) 2_656 ?
Cl2 C85 1.722(5) . ?
Cl2 C85 1.880(5) 2_656 ?
Cl2 Cl1 2.128(3) 2_656 ?
Cl3 C85 1.264(4) 2_656 ?
Cl3 Cl2 1.348(3) 2_656 ?
Cl3 Cl1 1.658(3) 2_656 ?
Cl3 C85 1.745(4) . ?
C85 C85 0.963(8) 2_656 ?
C85 Cl3 1.264(4) 2_656 ?
C85 Cl2 1.880(5) 2_656 ?
C85 Cl1 2.048(4) 2_656 ?
C85 H85A 0.9600 . ?
Cl4 Cl5 0.999(4) 2_567 ?
Cl4 C86 1.758(6) 2_567 ?
Cl4 C86 1.801(6) . ?
Cl4 Cl6 2.381(4) 2_567 ?
Cl5 Cl4 0.999(4) 2_567 ?
Cl5 C86 1.217(6) 2_567 ?
Cl5 C86 1.707(5) . ?
Cl5 Cl6 1.931(5) 2_567 ?
Cl6 C86 1.710(6) . ?
Cl6 Cl5 1.931(5) 2_567 ?
Cl6 Cl4 2.381(4) 2_567 ?
C86 C86 1.191(10) 2_567 ?
C86 Cl5 1.217(6) 2_567 ?
C86 Cl4 1.758(6) 2_567 ?
C86 H86A 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 O2 C9 115.62(15) . . ?
C15 O3 C10 118.61(15) . . ?
C22 O6 C23 119.05(15) . . ?
C29 O7 C24 119.22(15) . . ?
C36 O10 C37 116.34(15) . . ?
C8 O11 C38 118.74(16) . . ?
C43 O14 C51 117.76(15) . . ?
C57 O15 C52 115.61(16) . . ?
C64 O18 C65 116.53(15) . . ?
C71 O19 C66 118.70(17) . . ?
C78 O22 C79 118.33(16) . . ?
C50 O23 C80 119.91(15) . . ?
O1 C1 O2 122.80(19) . . ?
O1 C1 C2 124.99(19) . . ?
O2 C1 C2 112.20(17) . . ?
C3 C2 C7 119.84(19) . . ?
C3 C2 C1 116.67(18) . . ?
C7 C2 C1 123.48(19) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.83(19) . . ?
C6 C5 C8 119.66(18) . . ?
C4 C5 C8 120.49(19) . . ?
C7 C6 C5 119.87(19) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.19(19) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O12 C8 O11 124.1(2) . . ?
O12 C8 C5 126.0(2) . . ?
O11 C8 C5 109.84(17) . . ?
C14 C9 C10 120.42(19) . . ?
C14 C9 O2 119.16(17) . . ?
C10 C9 O2 120.33(17) . . ?
C11 C10 C9 120.58(18) . . ?
C11 C10 O3 123.52(18) . . ?
C9 C10 O3 115.80(17) . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.04(19) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
O4 C15 O3 124.29(18) . . ?
O4 C15 C16 124.79(18) . . ?
O3 C15 C16 110.93(17) . . ?
C17 C16 C21 119.82(18) . . ?
C17 C16 C15 122.74(17) . . ?
C21 C16 C15 117.42(18) . . ?
C18 C17 C16 120.03(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.26(19) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.58(18) . . ?
C18 C19 C22 118.41(18) . . ?
C20 C19 C22 121.96(17) . . ?
C21 C20 C19 120.06(18) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.23(19) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
O5 C22 O6 124.14(18) . . ?
O5 C22 C19 125.71(18) . . ?
O6 C22 C19 110.11(16) . . ?
C28 C23 C24 120.92(18) . . ?
C28 C23 O6 117.52(18) . . ?
C24 C23 O6 121.22(17) . . ?
C23 C24 C25 120.21(18) . . ?
C23 C24 O7 117.79(17) . . ?
C25 C24 O7 121.95(18) . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 120.80(19) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.12(19) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.1(2) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
O8 C29 O7 123.46(18) . . ?
O8 C29 C30 125.45(18) . . ?
O7 C29 C30 111.09(16) . . ?
C31 C30 C35 120.80(18) . . ?
C31 C30 C29 121.60(18) . . ?
C35 C30 C29 117.59(17) . . ?
C32 C31 C30 119.61(18) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 119.86(18) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.41(18) . . ?
C32 C33 C36 121.92(18) . . ?
C34 C33 C36 117.67(18) . . ?
C35 C34 C33 119.93(18) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 119.35(18) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?
O9 C36 O10 123.20(18) . . ?
O9 C36 C33 125.60(18) . . ?
O10 C36 C33 111.20(17) . . ?
C42 C37 C38 121.14(19) . . ?
C42 C37 O10 120.66(19) . . ?
C38 C37 O10 118.16(18) . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 O11 121.05(19) . . ?
C37 C38 O11 118.44(17) . . ?
C38 C39 C40 118.9(2) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C37 C42 C41 118.9(2) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
O13 C43 O14 123.25(18) . . ?
O13 C43 C44 126.25(19) . . ?
O14 C43 C44 110.51(17) . . ?
C49 C44 C45 120.45(18) . . ?
C49 C44 C43 121.20(18) . . ?
C45 C44 C43 118.34(18) . . ?
C46 C45 C44 119.46(19) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 119.96(19) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.46(18) . . ?
C48 C47 C50 121.34(18) . . ?
C46 C47 C50 118.19(17) . . ?
C49 C48 C47 119.61(19) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 120.03(19) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
O24 C50 O23 123.60(18) . . ?
O24 C50 C47 126.00(18) . . ?
O23 C50 C47 110.41(16) . . ?
C56 C51 C52 120.61(18) . . ?
C56 C51 O14 120.48(18) . . ?
C52 C51 O14 118.63(18) . . ?
C53 C52 C51 120.30(19) . . ?
C53 C52 O15 120.47(18) . . ?
C51 C52 O15 119.21(17) . . ?
C52 C53 C54 118.9(2) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 120.83(19) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.6(2) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
O16 C57 O15 123.22(19) . . ?
O16 C57 C58 125.04(19) . . ?
O15 C57 C58 111.73(17) . . ?
C59 C58 C63 119.43(19) . . ?
C59 C58 C57 122.25(18) . . ?
C63 C58 C57 118.32(18) . . ?
C60 C59 C58 120.7(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.7(2) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 119.7(2) . . ?
C62 C61 C64 120.96(18) . . ?
C60 C61 C64 119.34(19) . . ?
C63 C62 C61 120.29(19) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C58 120.19(19) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
O17 C64 O18 123.0(2) . . ?
O17 C64 C61 125.92(19) . . ?
O18 C64 C61 111.13(17) . . ?
C66 C65 C70 120.67(19) . . ?
C66 C65 O18 119.79(17) . . ?
C70 C65 O18 119.35(18) . . ?
C65 C66 C67 120.52(19) . . ?
C65 C66 O19 116.09(18) . . ?
C67 C66 O19 123.25(19) . . ?
C66 C67 C68 119.1(2) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C69 C68 C67 120.6(2) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.1(2) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 119.1(2) . . ?
C65 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
O20 C71 O19 124.1(2) . . ?
O20 C71 C72 124.9(2) . . ?
O19 C71 C72 111.01(19) . . ?
C73 C72 C77 119.9(2) . . ?
C73 C72 C71 122.67(19) . . ?
C77 C72 C71 117.5(2) . . ?
C72 C73 C74 120.00(19) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0(2) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.07(19) . . ?
C74 C75 C78 117.11(19) . . ?
C76 C75 C78 122.73(18) . . ?
C75 C76 C77 119.9(2) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C72 C77 C76 120.2(2) . . ?
C72 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
O21 C78 O22 124.34(18) . . ?
O21 C78 C75 125.68(18) . . ?
O22 C78 C75 109.96(18) . . ?
C84 C79 C80 120.72(19) . . ?
C84 C79 O22 118.04(18) . . ?
C80 C79 O22 120.88(17) . . ?
C81 C80 C79 120.33(18) . . ?
C81 C80 O23 122.35(19) . . ?
C79 C80 O23 117.25(17) . . ?
C80 C81 C82 118.8(2) . . ?
C80 C81 H81 120.6 . . ?
C82 C81 H81 120.6 . . ?
C83 C82 C81 120.8(2) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C84 120.2(2) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 119.1(2) . . ?
C79 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
Cl3 Cl1 C85 43.32(15) 2_656 . ?
Cl3 Cl1 C85 54.98(14) 2_656 2_656 ?
C85 Cl1 C85 28.0(2) . 2_656 ?
Cl3 Cl1 Cl2 99.14(10) 2_656 2_656 ?
C85 Cl1 Cl2 56.92(15) . 2_656 ?
C85 Cl1 Cl2 48.65(13) 2_656 2_656 ?
Cl3 Cl2 C85 46.67(16) 2_656 . ?
Cl3 Cl2 C85 62.94(16) 2_656 2_656 ?
C85 Cl2 C85 30.6(2) . 2_656 ?
Cl3 Cl2 Cl1 109.36(14) 2_656 2_656 ?
C85 Cl2 Cl1 63.24(15) . 2_656 ?
C85 Cl2 Cl1 51.53(14) 2_656 2_656 ?
C85 Cl3 Cl2 82.4(2) 2_656 2_656 ?
C85 Cl3 Cl1 72.5(2) 2_656 2_656 ?
Cl2 Cl3 Cl1 147.28(16) 2_656 2_656 ?
C85 Cl3 C85 32.6(3) 2_656 . ?
Cl2 Cl3 C85 73.60(18) 2_656 . ?
Cl1 Cl3 C85 73.96(18) 2_656 . ?
C85 C85 Cl3 102.4(6) 2_656 2_656 ?
C85 C85 Cl2 83.8(5) 2_656 . ?
Cl3 C85 Cl2 50.9(2) 2_656 . ?
C85 C85 Cl3 45.0(4) 2_656 . ?
Cl3 C85 Cl3 147.4(3) 2_656 . ?
Cl2 C85 Cl3 113.4(2) . . ?
C85 C85 Cl1 93.1(6) 2_656 . ?
Cl3 C85 Cl1 64.2(2) 2_656 . ?
Cl2 C85 Cl1 112.1(3) . . ?
Cl3 C85 Cl1 110.2(3) . . ?
C85 C85 Cl2 65.6(5) 2_656 2_656 ?
Cl3 C85 Cl2 133.5(3) 2_656 2_656 ?
Cl2 C85 Cl2 149.4(2) . 2_656 ?
Cl3 C85 Cl2 43.45(13) . 2_656 ?
Cl1 C85 Cl2 71.55(19) . 2_656 ?
C85 C85 Cl1 58.9(5) 2_656 2_656 ?
Cl3 C85 Cl1 118.3(3) 2_656 2_656 ?
Cl2 C85 Cl1 68.11(17) . 2_656 ?
Cl3 C85 Cl1 51.07(13) . 2_656 ?
Cl1 C85 Cl1 152.0(2) . 2_656 ?
Cl2 C85 Cl1 94.43(18) 2_656 2_656 ?
C85 C85 H85A 150.9 2_656 . ?
Cl3 C85 H85A 105.3 2_656 . ?
Cl2 C85 H85A 106.9 . . ?
Cl3 C85 H85A 106.9 . . ?
Cl1 C85 H85A 106.9 . . ?
Cl2 C85 H85A 100.4 2_656 . ?
Cl1 C85 H85A 99.3 2_656 . ?
Cl5 Cl4 C86 70.5(3) 2_567 2_567 ?
Cl5 Cl4 C86 39.9(3) 2_567 . ?
C86 Cl4 C86 39.1(3) 2_567 . ?
Cl5 Cl4 Cl6 111.0(3) 2_567 2_567 ?
C86 Cl4 Cl6 45.8(2) 2_567 2_567 ?
C86 Cl4 Cl6 71.6(2) . 2_567 ?
Cl4 Cl5 C86 108.4(5) 2_567 2_567 ?
Cl4 Cl5 C86 76.1(3) 2_567 . ?
C86 Cl5 C86 44.2(4) 2_567 . ?
Cl4 Cl5 Cl6 161.0(3) 2_567 2_567 ?
C86 Cl5 Cl6 60.9(3) 2_567 2_567 ?
C86 Cl5 Cl6 86.2(3) . 2_567 ?
C86 Cl6 Cl5 38.5(2) . 2_567 ?
C86 Cl6 Cl4 47.5(2) . 2_567 ?
Cl5 Cl6 Cl4 83.21(13) 2_567 2_567 ?
C86 C86 Cl5 90.3(6) 2_567 2_567 ?
C86 C86 Cl5 45.5(4) 2_567 . ?
Cl5 C86 Cl5 135.8(4) 2_567 . ?
C86 C86 Cl6 117.2(6) 2_567 . ?
Cl5 C86 Cl6 80.7(4) 2_567 . ?
Cl5 C86 Cl6 115.8(4) . . ?
C86 C86 Cl4 72.4(5) 2_567 2_567 ?
Cl5 C86 Cl4 151.0(4) 2_567 2_567 ?
Cl5 C86 Cl4 33.46(19) . 2_567 ?
Cl6 C86 Cl4 86.7(3) . 2_567 ?
C86 C86 Cl4 68.5(5) 2_567 . ?
Cl5 C86 Cl4 31.8(3) 2_567 . ?
Cl5 C86 Cl4 110.5(3) . . ?
Cl6 C86 Cl4 111.0(3) . . ?
Cl4 C86 Cl4 140.9(3) 2_567 . ?
C86 C86 H86A 135.2 2_567 . ?
Cl5 C86 H86A 107.4 2_567 . ?
Cl5 C86 H86A 106.3 . . ?
Cl6 C86 H86A 106.3 . . ?
Cl4 C86 H86A 101.1 2_567 . ?
Cl4 C86 H86A 106.3 . . ?

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
C9 O2 C1 O1 2.8(3) . . . . ?
C9 O2 C1 C2 -178.23(15) . . . . ?
O1 C1 C2 C3 14.7(3) . . . . ?
O2 C1 C2 C3 -164.23(18) . . . . ?
O1 C1 C2 C7 -166.2(2) . . . . ?
O2 C1 C2 C7 14.9(3) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 178.4(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C3 C4 C5 C8 -176.3(2) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C8 C5 C6 C7 176.48(17) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C1 C2 C7 C6 -178.16(18) . . . . ?
C38 O11 C8 O12 2.5(3) . . . . ?
C38 O11 C8 C5 -178.70(16) . . . . ?
C6 C5 C8 O12 8.7(3) . . . . ?
C4 C5 C8 O12 -172.9(2) . . . . ?
C6 C5 C8 O11 -170.06(17) . . . . ?
C4 C5 C8 O11 8.3(3) . . . . ?
C1 O2 C9 C14 -115.9(2) . . . . ?
C1 O2 C9 C10 67.4(2) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
O2 C9 C10 C11 176.30(18) . . . . ?
C14 C9 C10 O3 -177.00(17) . . . . ?
O2 C9 C10 O3 -0.3(3) . . . . ?
C15 O3 C10 C11 57.0(3) . . . . ?
C15 O3 C10 C9 -126.48(19) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
O3 C10 C11 C12 176.10(18) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C10 C9 C14 C13 0.7(3) . . . . ?
O2 C9 C14 C13 -176.09(18) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C10 O3 C15 O4 -8.5(3) . . . . ?
C10 O3 C15 C16 171.64(16) . . . . ?
O4 C15 C16 C17 159.1(2) . . . . ?
O3 C15 C16 C17 -21.0(3) . . . . ?
O4 C15 C16 C21 -19.9(3) . . . . ?
O3 C15 C16 C21 159.98(17) . . . . ?
C21 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 -179.45(19) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C19 C22 -176.69(18) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C22 C19 C20 C21 177.03(19) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C15 C16 C21 C20 179.92(19) . . . . ?
C23 O6 C22 O5 2.4(3) . . . . ?
C23 O6 C22 C19 -175.42(16) . . . . ?
C18 C19 C22 O5 18.3(3) . . . . ?
C20 C19 C22 O5 -159.3(2) . . . . ?
C18 C19 C22 O6 -163.93(17) . . . . ?
C20 C19 C22 O6 18.5(3) . . . . ?
C22 O6 C23 C28 117.6(2) . . . . ?
C22 O6 C23 C24 -69.0(2) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
O6 C23 C24 C25 -174.48(17) . . . . ?
C28 C23 C24 O7 -179.01(17) . . . . ?
O6 C23 C24 O7 7.8(3) . . . . ?
C29 O7 C24 C23 -120.4(2) . . . . ?
C29 O7 C24 C25 62.0(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
O7 C24 C25 C26 178.52(18) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C24 C23 C28 C27 1.4(3) . . . . ?
O6 C23 C28 C27 174.76(18) . . . . ?
C26 C27 C28 C23 -1.0(3) . . . . ?
C24 O7 C29 O8 3.9(3) . . . . ?
C24 O7 C29 C30 -176.45(16) . . . . ?
O8 C29 C30 C31 -178.35(19) . . . . ?
O7 C29 C30 C31 2.0(3) . . . . ?
O8 C29 C30 C35 0.8(3) . . . . ?
O7 C29 C30 C35 -178.90(16) . . . . ?
C35 C30 C31 C32 -1.5(3) . . . . ?
C29 C30 C31 C32 177.59(18) . . . . ?
C30 C31 C32 C33 2.0(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C31 C32 C33 C36 178.38(18) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C36 C33 C34 C35 179.79(18) . . . . ?
C33 C34 C35 C30 1.5(3) . . . . ?
C31 C30 C35 C34 -0.3(3) . . . . ?
C29 C30 C35 C34 -179.41(17) . . . . ?
C37 O10 C36 O9 -2.7(3) . . . . ?
C37 O10 C36 C33 177.56(16) . . . . ?
C32 C33 C36 O9 -166.5(2) . . . . ?
C34 C33 C36 O9 12.8(3) . . . . ?
C32 C33 C36 O10 13.3(3) . . . . ?
C34 C33 C36 O10 -167.46(17) . . . . ?
C36 O10 C37 C42 -74.8(2) . . . . ?
C36 O10 C37 C38 107.5(2) . . . . ?
C42 C37 C38 C39 0.1(3) . . . . ?
O10 C37 C38 C39 177.85(18) . . . . ?
C42 C37 C38 O11 175.07(18) . . . . ?
O10 C37 C38 O11 -7.2(3) . . . . ?
C8 O11 C38 C39 -85.1(2) . . . . ?
C8 O11 C38 C37 100.0(2) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
O11 C38 C39 C40 -175.35(18) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C38 C37 C42 C41 0.2(3) . . . . ?
O10 C37 C42 C41 -177.47(18) . . . . ?
C40 C41 C42 C37 -0.1(3) . . . . ?
C51 O14 C43 O13 4.5(3) . . . . ?
C51 O14 C43 C44 -175.47(16) . . . . ?
O13 C43 C44 C49 167.4(2) . . . . ?
O14 C43 C44 C49 -12.7(3) . . . . ?
O13 C43 C44 C45 -13.4(3) . . . . ?
O14 C43 C44 C45 166.57(17) . . . . ?
C49 C44 C45 C46 1.5(3) . . . . ?
C43 C44 C45 C46 -177.76(18) . . . . ?
C44 C45 C46 C47 -1.4(3) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C47 C50 179.01(18) . . . . ?
C46 C47 C48 C49 1.3(3) . . . . ?
C50 C47 C48 C49 -177.63(18) . . . . ?
C47 C48 C49 C44 -1.2(3) . . . . ?
C45 C44 C49 C48 -0.2(3) . . . . ?
C43 C44 C49 C48 179.08(19) . . . . ?
C80 O23 C50 O24 -6.5(3) . . . . ?
C80 O23 C50 C47 173.65(16) . . . . ?
C48 C47 C50 O24 175.6(2) . . . . ?
C46 C47 C50 O24 -3.3(3) . . . . ?
C48 C47 C50 O23 -4.5(3) . . . . ?
C46 C47 C50 O23 176.57(17) . . . . ?
C43 O14 C51 C56 89.3(2) . . . . ?
C43 O14 C51 C52 -96.8(2) . . . . ?
C56 C51 C52 C53 -0.7(3) . . . . ?
O14 C51 C52 C53 -174.60(18) . . . . ?
C56 C51 C52 O15 -179.09(19) . . . . ?
O14 C51 C52 O15 7.0(3) . . . . ?
C57 O15 C52 C53 98.4(2) . . . . ?
C57 O15 C52 C51 -83.2(2) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
O15 C52 C53 C54 179.49(17) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
O14 C51 C56 C55 173.55(19) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C52 O15 C57 O16 -2.6(3) . . . . ?
C52 O15 C57 C58 178.36(16) . . . . ?
O16 C57 C58 C59 173.6(2) . . . . ?
O15 C57 C58 C59 -7.4(3) . . . . ?
O16 C57 C58 C63 -7.5(3) . . . . ?
O15 C57 C58 C63 171.47(17) . . . . ?
C63 C58 C59 C60 0.1(3) . . . . ?
C57 C58 C59 C60 179.0(2) . . . . ?
C58 C59 C60 C61 -1.1(4) . . . . ?
C59 C60 C61 C62 1.2(3) . . . . ?
C59 C60 C61 C64 -179.6(2) . . . . ?
C60 C61 C62 C63 -0.3(3) . . . . ?
C64 C61 C62 C63 -179.52(18) . . . . ?
C61 C62 C63 C58 -0.7(3) . . . . ?
C59 C58 C63 C62 0.8(3) . . . . ?
C57 C58 C63 C62 -178.14(18) . . . . ?
C65 O18 C64 O17 -7.3(3) . . . . ?
C65 O18 C64 C61 172.87(16) . . . . ?
C62 C61 C64 O17 153.3(2) . . . . ?
C60 C61 C64 O17 -25.8(3) . . . . ?
C62 C61 C64 O18 -26.8(3) . . . . ?
C60 C61 C64 O18 154.0(2) . . . . ?
C64 O18 C65 C66 -73.4(2) . . . . ?
C64 O18 C65 C70 111.6(2) . . . . ?
C70 C65 C66 C67 1.2(3) . . . . ?
O18 C65 C66 C67 -173.75(18) . . . . ?
C70 C65 C66 O19 177.01(18) . . . . ?
O18 C65 C66 O19 2.1(3) . . . . ?
C71 O19 C66 C65 125.7(2) . . . . ?
C71 O19 C66 C67 -58.6(3) . . . . ?
C65 C66 C67 C68 -0.3(3) . . . . ?
O19 C66 C67 C68 -175.8(2) . . . . ?
C66 C67 C68 C69 -0.4(3) . . . . ?
C67 C68 C69 C70 0.3(3) . . . . ?
C66 C65 C70 C69 -1.3(3) . . . . ?
O18 C65 C70 C69 173.70(18) . . . . ?
C68 C69 C70 C65 0.5(3) . . . . ?
C66 O19 C71 O20 5.4(3) . . . . ?
C66 O19 C71 C72 -175.02(17) . . . . ?
O20 C71 C72 C73 -175.3(2) . . . . ?
O19 C71 C72 C73 5.1(3) . . . . ?
O20 C71 C72 C77 4.6(4) . . . . ?
O19 C71 C72 C77 -175.1(2) . . . . ?
C77 C72 C73 C74 1.5(3) . . . . ?
C71 C72 C73 C74 -178.6(2) . . . . ?
C72 C73 C74 C75 0.0(3) . . . . ?
C73 C74 C75 C76 -1.1(3) . . . . ?
C73 C74 C75 C78 175.63(19) . . . . ?
C74 C75 C76 C77 0.6(3) . . . . ?
C78 C75 C76 C77 -175.93(19) . . . . ?
C73 C72 C77 C76 -2.0(3) . . . . ?
C71 C72 C77 C76 178.1(2) . . . . ?
C75 C76 C77 C72 1.0(3) . . . . ?
C79 O22 C78 O21 1.1(3) . . . . ?
C79 O22 C78 C75 179.81(16) . . . . ?
C74 C75 C78 O21 -3.4(3) . . . . ?
C76 C75 C78 O21 173.2(2) . . . . ?
C74 C75 C78 O22 177.84(18) . . . . ?
C76 C75 C78 O22 -5.6(3) . . . . ?
C78 O22 C79 C84 -118.8(2) . . . . ?
C78 O22 C79 C80 68.0(2) . . . . ?
C84 C79 C80 C81 0.8(3) . . . . ?
O22 C79 C80 C81 173.80(19) . . . . ?
C84 C79 C80 O23 177.90(19) . . . . ?
O22 C79 C80 O23 -9.1(3) . . . . ?
C50 O23 C80 C81 -60.3(3) . . . . ?
C50 O23 C80 C79 122.6(2) . . . . ?
C79 C80 C81 C82 -0.6(3) . . . . ?
O23 C80 C81 C82 -177.5(2) . . . . ?
C80 C81 C82 C83 0.2(4) . . . . ?
C81 C82 C83 C84 -0.1(4) . . . . ?
C80 C79 C84 C83 -0.7(3) . . . . ?
O22 C79 C84 C83 -173.9(2) . . . . ?
C82 C83 C84 C79 0.4(4) . . . . ?
Cl3 Cl2 C85 C85 -111.5(6) 2_656 . . 2_656 ?
Cl1 Cl2 C85 C85 58.9(5) 2_656 . . 2_656 ?
C85 Cl2 C85 Cl3 111.5(6) 2_656 . . 2_656 ?
Cl1 Cl2 C85 Cl3 170.4(2) 2_656 . . 2_656 ?
Cl3 Cl2 C85 Cl3 -146.2(4) 2_656 . . . ?
C85 Cl2 C85 Cl3 -34.7(3) 2_656 . . . ?
Cl1 Cl2 C85 Cl3 24.22(19) 2_656 . . . ?
Cl3 Cl2 C85 Cl1 -20.67(16) 2_656 . . . ?
C85 Cl2 C85 Cl1 90.8(6) 2_656 . . . ?
Cl1 Cl2 C85 Cl1 149.8(3) 2_656 . . . ?
Cl3 Cl2 C85 Cl2 -111.5(6) 2_656 . . 2_656 ?
C85 Cl2 C85 Cl2 -0.004(1) 2_656 . . 2_656 ?
Cl1 Cl2 C85 Cl2 58.9(5) 2_656 . . 2_656 ?
Cl3 Cl2 C85 Cl1 -170.4(2) 2_656 . . 2_656 ?
C85 Cl2 C85 Cl1 -58.9(5) 2_656 . . 2_656 ?
Cl2 Cl3 C85 C85 101.9(6) 2_656 . . 2_656 ?
Cl1 Cl3 C85 C85 -82.5(6) 2_656 . . 2_656 ?
C85 Cl3 C85 Cl3 0.001(1) 2_656 . . 2_656 ?
Cl2 Cl3 C85 Cl3 101.9(6) 2_656 . . 2_656 ?
Cl1 Cl3 C85 Cl3 -82.5(6) 2_656 . . 2_656 ?
C85 Cl3 C85 Cl2 53.2(5) 2_656 . . . ?
Cl2 Cl3 C85 Cl2 155.1(3) 2_656 . . . ?
Cl1 Cl3 C85 Cl2 -29.3(2) 2_656 . . . ?
C85 Cl3 C85 Cl1 -73.3(6) 2_656 . . . ?
Cl2 Cl3 C85 Cl1 28.5(2) 2_656 . . . ?
Cl1 Cl3 C85 Cl1 -155.8(2) 2_656 . . . ?
C85 Cl3 C85 Cl2 -101.9(6) 2_656 . . 2_656 ?
Cl1 Cl3 C85 Cl2 175.64(18) 2_656 . . 2_656 ?
C85 Cl3 C85 Cl1 82.5(6) 2_656 . . 2_656 ?
Cl2 Cl3 C85 Cl1 -175.64(18) 2_656 . . 2_656 ?
Cl3 Cl1 C85 C85 102.3(6) 2_656 . . 2_656 ?
Cl2 Cl1 C85 C85 -63.0(5) 2_656 . . 2_656 ?
C85 Cl1 C85 Cl3 -102.3(6) 2_656 . . 2_656 ?
Cl2 Cl1 C85 Cl3 -165.3(3) 2_656 . . 2_656 ?
Cl3 Cl1 C85 Cl2 17.72(14) 2_656 . . . ?
C85 Cl1 C85 Cl2 -84.6(6) 2_656 . . . ?
Cl2 Cl1 C85 Cl2 -147.5(3) 2_656 . . . ?
Cl3 Cl1 C85 Cl3 145.0(3) 2_656 . . . ?
C85 Cl1 C85 Cl3 42.7(4) 2_656 . . . ?
Cl2 Cl1 C85 Cl3 -20.26(16) 2_656 . . . ?
Cl3 Cl1 C85 Cl2 165.3(3) 2_656 . . 2_656 ?
C85 Cl1 C85 Cl2 63.0(5) 2_656 . . 2_656 ?
Cl3 Cl1 C85 Cl1 102.3(6) 2_656 . . 2_656 ?
C85 Cl1 C85 Cl1 -0.002(2) 2_656 . . 2_656 ?
Cl2 Cl1 C85 Cl1 -63.0(5) 2_656 . . 2_656 ?
Cl4 Cl5 C86 C86 -136.0(7) 2_567 . . 2_567 ?
Cl6 Cl5 C86 C86 50.9(6) 2_567 . . 2_567 ?
Cl4 Cl5 C86 Cl5 -136.0(7) 2_567 . . 2_567 ?
C86 Cl5 C86 Cl5 -0.002(3) 2_567 . . 2_567 ?
Cl6 Cl5 C86 Cl5 50.9(6) 2_567 . . 2_567 ?
Cl4 Cl5 C86 Cl6 -32.3(4) 2_567 . . . ?
C86 Cl5 C86 Cl6 103.7(7) 2_567 . . . ?
Cl6 Cl5 C86 Cl6 154.7(3) 2_567 . . . ?
C86 Cl5 C86 Cl4 136.0(7) 2_567 . . 2_567 ?
Cl6 Cl5 C86 Cl4 -173.1(3) 2_567 . . 2_567 ?
Cl4 Cl5 C86 Cl4 -159.5(3) 2_567 . . . ?
C86 Cl5 C86 Cl4 -23.5(4) 2_567 . . . ?
Cl6 Cl5 C86 Cl4 27.4(3) 2_567 . . . ?
Cl5 Cl6 C86 C86 -85.5(7) 2_567 . . 2_567 ?
Cl4 Cl6 C86 C86 68.3(6) 2_567 . . 2_567 ?
Cl4 Cl6 C86 Cl5 153.8(4) 2_567 . . 2_567 ?
Cl5 Cl6 C86 Cl5 -136.6(4) 2_567 . . . ?
Cl4 Cl6 C86 Cl5 17.2(2) 2_567 . . . ?
Cl5 Cl6 C86 Cl4 -153.8(4) 2_567 . . 2_567 ?
Cl5 Cl6 C86 Cl4 -9.60(18) 2_567 . . . ?
Cl4 Cl6 C86 Cl4 144.2(4) 2_567 . . . ?
Cl5 Cl4 C86 C86 130.3(7) 2_567 . . 2_567 ?
Cl6 Cl4 C86 C86 -40.9(5) 2_567 . . 2_567 ?
C86 Cl4 C86 Cl5 -130.3(7) 2_567 . . 2_567 ?
Cl6 Cl4 C86 Cl5 -171.2(4) 2_567 . . 2_567 ?
Cl5 Cl4 C86 Cl5 148.1(5) 2_567 . . . ?
C86 Cl4 C86 Cl5 17.8(3) 2_567 . . . ?
Cl6 Cl4 C86 Cl5 -23.1(3) 2_567 . . . ?
Cl5 Cl4 C86 Cl6 18.2(4) 2_567 . . . ?
C86 Cl4 C86 Cl6 -112.1(6) 2_567 . . . ?
Cl6 Cl4 C86 Cl6 -153.0(3) 2_567 . . . ?
Cl5 Cl4 C86 Cl4 130.3(7) 2_567 . . 2_567 ?
C86 Cl4 C86 Cl4 0.000(1) 2_567 . . 2_567 ?
Cl6 Cl4 C86 Cl4 -40.9(5) 2_567 . . 2_567 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.85
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.051
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_compound_source        methanol/chloroform
####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 2202786'
loop_
_audit_author_name
_audit_author_address
'Zaichun Zhou'
;HNUST
China
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            cyclomer-1
_chemical_name_systematic        1-pentamer
_chemical_formula_moiety         'C70 H40 O20, 2(C4 H8 O)'
_chemical_formula_sum            'C78 H56 O22'
_chemical_formula_weight         1345.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.672(2)
_cell_length_b                   11.175(3)
_cell_length_c                   15.326(3)
_cell_angle_alpha                93.479(4)
_cell_angle_beta                 93.467(4)
_cell_angle_gamma                92.039(4)
_cell_volume                     1649.1(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0642 before and 0.0332 after correction.
The Ratio of minimum to maximum transmission is 0.9096.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9996
_diffrn_reflns_point_group_measured_fraction_full 0.592
_diffrn_reflns_point_group_measured_fraction_max 0.546
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.167
_reflns_Friedel_fraction_full    0.192
_reflns_Friedel_fraction_max     0.157
_reflns_number_gt                6279
_reflns_number_total             8363
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 884 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+0.3547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C65A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C66A) \\sim Ueq,
Uanis(C68A) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62A)
\\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63A)
\\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54A) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C55A)
\\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O18A) \\sim Ueq, Uanis(C57A) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C65A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: H52(0.5) H52A(0.5) H53(0.5) H53A(0.5) O16(0.5) O17(0.5) O18(0.5)
 C51(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) C57(0.5) C58(0.5)
 C59(0.5) H59(0.5) C60(0.5) H60(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5)
 C65(0.5) C66(0.5) H66(0.5) C67(0.5) H67(0.5) C68(0.5) H68(0.5) C69(0.5)
 H69(0.5) C70(0.5) O16A(0.5) O17A(0.5) O18A(0.5) C51A(0.5) C54A(0.5) H54A(0.5)
 C55A(0.5) H55A(0.5) C56A(0.5) C57A(0.5) C58A(0.5) C59A(0.5) H59A(0.5)
 C60A(0.5) H60A(0.5) C62A(0.5) H62A(0.5) C63A(0.5) H63A(0.5) C65A(0.5)
 C66A(0.5) H66A(0.5) C67A(0.5) H67A(0.5) C68A(0.5) H68A(0.5) C69A(0.5)
 H69A(0.5) C70A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
 C41(H41), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52), C52(H52A),
 C53(H53), C53(H53A), C54(H54), C55(H55), C59(H59), C60(H60), C62(H62),
 C63(H63), C66(H66), C67(H67), C68(H68), C69(H69), C54A(H54A), C55A(H55A),
 C59A(H59A), C60A(H60A), C62A(H62A), C63A(H63A), C66A(H66A), C67A(H67A),
 C68A(H68A), C69A(H69A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.0533(3) 0.8156(3) 0.64153(19) 0.0421(9) Uani 1 1 d . . . . .
O2 O 1.2196(3) 0.7351(3) 0.56053(19) 0.0316(8) Uani 1 1 d . . . . .
O3 O 0.7786(3) 0.8494(3) 0.19106(19) 0.0370(9) Uani 1 1 d . . . . .
O4 O 0.6403(3) 0.9369(3) 0.28758(18) 0.0265(7) Uani 1 1 d . . . . .
O5 O 0.4653(3) 0.7453(3) 0.23191(18) 0.0242(7) Uani 1 1 d . . . . .
O6 O 0.3907(3) 0.8139(3) 0.36186(18) 0.0273(7) Uani 1 1 d . . . . .
O7 O 0.6390(4) 0.2014(3) 0.3960(3) 0.0468(10) Uani 1 1 d . . . . .
O8 O 0.5613(3) 0.2670(3) 0.5260(2) 0.0326(8) Uani 1 1 d . . . . .
O9 O 0.3842(3) 0.0867(3) 0.45692(19) 0.0269(7) Uani 1 1 d . . . . .
O10 O 0.1991(3) 0.0282(3) 0.53051(19) 0.0339(8) Uani 1 1 d . . . . .
O11 O -0.1946(3) 0.2745(3) 0.1817(2) 0.0295(7) Uani 1 1 d . . . . .
O12 O 0.0176(3) 0.3198(3) 0.1331(2) 0.0285(7) Uani 1 1 d . . . . .
O13 O -0.0639(3) 0.5228(3) 0.2197(2) 0.0291(7) Uani 1 1 d . . . . .
O14 O 0.1693(3) 0.5558(3) 0.2306(2) 0.0364(8) Uani 1 1 d . . . . .
O15 O -0.0717(3) 0.3482(3) 0.6438(2) 0.0458(10) Uani 1 1 d . . . . .
O19 O 0.9764(3) 0.6790(3) 0.77392(19) 0.0365(9) Uani 1 1 d . . . . .
O20 O 0.8448(3) 0.8422(3) 0.7863(2) 0.0287(7) Uani 1 1 d . . . . .
C1 C 1.1079(5) 0.7786(4) 0.5645(3) 0.0278(11) Uani 1 1 d . . . . .
C2 C 1.0108(5) 0.7988(4) 0.4888(3) 0.0257(10) Uani 1 1 d . . . . .
C3 C 1.0596(5) 0.7857(4) 0.4054(3) 0.0223(10) Uani 1 1 d . . . . .
H3 H 1.1511 0.7603 0.3980 0.027 Uiso 1 1 calc R . . . .
C4 C 0.9746(4) 0.8098(4) 0.3334(3) 0.0243(10) Uani 1 1 d . . . . .
H4 H 1.0076 0.7998 0.2764 0.029 Uiso 1 1 calc R . . . .
C5 C 0.8406(4) 0.8487(4) 0.3436(3) 0.0227(10) Uani 1 1 d . . . . .
C6 C 0.7909(5) 0.8601(5) 0.4276(3) 0.0331(12) Uani 1 1 d . . . . .
H6 H 0.6992 0.8848 0.4352 0.040 Uiso 1 1 calc R . . . .
C7 C 0.8767(5) 0.8352(5) 0.4996(3) 0.0351(12) Uani 1 1 d . . . . .
H7 H 0.8435 0.8430 0.5566 0.042 Uiso 1 1 calc R . . . .
C8 C 0.7539(5) 0.8758(4) 0.2647(3) 0.0269(10) Uani 1 1 d . . . . .
C9 C 0.5384(4) 0.9506(4) 0.2207(3) 0.0213(10) Uani 1 1 d . . . . .
C10 C 0.5296(5) 1.0587(4) 0.1806(3) 0.0304(11) Uani 1 1 d . . . . .
H10 H 0.5959 1.1225 0.1956 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4221(6) 1.0713(5) 0.1184(3) 0.0384(13) Uani 1 1 d . . . . .
H11 H 0.4144 1.1444 0.0903 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3266(6) 0.9790(5) 0.0971(3) 0.0377(13) Uani 1 1 d . . . . .
H12 H 0.2530 0.9894 0.0547 0.045 Uiso 1 1 calc R . . . .
C13 C 0.3354(5) 0.8702(4) 0.1364(3) 0.0288(11) Uani 1 1 d . . . . .
H13 H 0.2691 0.8063 0.1213 0.035 Uiso 1 1 calc R . . . .
C14 C 0.4432(5) 0.8580(4) 0.1977(3) 0.0214(10) Uani 1 1 d . . . . .
C15 C 0.4424(4) 0.7361(4) 0.3184(3) 0.0204(9) Uani 1 1 d . . . . .
C16 C 0.4882(4) 0.6200(4) 0.3500(3) 0.0201(9) Uani 1 1 d . . . . .
C17 C 0.5375(5) 0.5310(4) 0.2938(3) 0.0248(10) Uani 1 1 d . . . . .
H17 H 0.5471 0.5454 0.2340 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5726(5) 0.4221(4) 0.3246(3) 0.0264(10) Uani 1 1 d . . . . .
H18 H 0.6052 0.3613 0.2860 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5600(4) 0.4012(4) 0.4131(3) 0.0236(10) Uani 1 1 d . . . . .
C20 C 0.5143(4) 0.4907(4) 0.4699(3) 0.0235(10) Uani 1 1 d . . . . .
H20 H 0.5072 0.4771 0.5301 0.028 Uiso 1 1 calc R . . . .
C21 C 0.4786(4) 0.6012(4) 0.4382(3) 0.0223(10) Uani 1 1 d . . . . .
H21 H 0.4479 0.6630 0.4768 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5924(5) 0.2795(4) 0.4408(3) 0.0292(11) Uani 1 1 d . . . . .
C23 C 0.5726(5) 0.1504(4) 0.5564(3) 0.0301(11) Uani 1 1 d . . . . .
C24 C 0.6741(5) 0.1302(5) 0.6197(4) 0.0499(16) Uani 1 1 d . . . . .
H24 H 0.7399 0.1923 0.6401 0.060 Uiso 1 1 calc R . . . .
C25 C 0.6795(5) 0.0184(5) 0.6533(4) 0.0518(17) Uani 1 1 d . . . . .
H25 H 0.7479 0.0038 0.6981 0.062 Uiso 1 1 calc R . . . .
C26 C 0.5859(5) -0.0718(5) 0.6218(4) 0.0434(15) Uani 1 1 d . . . . .
H26 H 0.5902 -0.1483 0.6455 0.052 Uiso 1 1 calc R . . . .
C27 C 0.4861(5) -0.0532(4) 0.5567(3) 0.0316(12) Uani 1 1 d . . . . .
H27 H 0.4238 -0.1167 0.5339 0.038 Uiso 1 1 calc R . . . .
C28 C 0.4783(4) 0.0600(4) 0.5252(3) 0.0264(10) Uani 1 1 d . . . . .
C29 C 0.2454(5) 0.0664(4) 0.4665(3) 0.0260(10) Uani 1 1 d . . . . .
C30 C 0.1647(4) 0.1038(4) 0.3877(3) 0.0238(10) Uani 1 1 d . . . . .
C31 C 0.0224(5) 0.1160(4) 0.3928(3) 0.0290(11) Uani 1 1 d . . . . .
H31 H -0.0215 0.0929 0.4434 0.035 Uiso 1 1 calc R . . . .
C32 C -0.0551(5) 0.1614(4) 0.3248(3) 0.0262(10) Uani 1 1 d . . . . .
H32 H -0.1522 0.1690 0.3280 0.031 Uiso 1 1 calc R . . . .
C33 C 0.0105(5) 0.1962(4) 0.2512(3) 0.0240(10) Uani 1 1 d . . . . .
C34 C 0.1507(5) 0.1785(4) 0.2440(3) 0.0291(11) Uani 1 1 d . . . . .
H34 H 0.1942 0.1989 0.1927 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2272(5) 0.1308(4) 0.3124(3) 0.0285(11) Uani 1 1 d . . . . .
H35 H 0.3227 0.1168 0.3073 0.034 Uiso 1 1 calc R . . . .
C36 C -0.0713(5) 0.2635(4) 0.1858(3) 0.0267(10) Uani 1 1 d . . . . .
C37 C -0.0329(5) 0.4120(4) 0.0846(3) 0.0287(10) Uani 1 1 d . . . . .
C38 C -0.0339(5) 0.4021(4) -0.0048(3) 0.0310(11) Uani 1 1 d . . . . .
H38 H -0.0093 0.3295 -0.0343 0.037 Uiso 1 1 calc R . . . .
C39 C -0.0715(5) 0.5000(5) -0.0521(3) 0.0376(12) Uani 1 1 d . . . . .
H39 H -0.0725 0.4944 -0.1142 0.045 Uiso 1 1 calc R . . . .
C40 C -0.1072(6) 0.6051(5) -0.0084(3) 0.0436(14) Uani 1 1 d . . . . .
H40 H -0.1332 0.6714 -0.0409 0.052 Uiso 1 1 calc R . . . .
C41 C -0.1055(5) 0.6151(4) 0.0823(3) 0.0339(11) Uani 1 1 d . . . . .
H41 H -0.1318 0.6870 0.1121 0.041 Uiso 1 1 calc R . . . .
C42 C -0.0650(4) 0.5188(4) 0.1285(3) 0.0262(10) Uani 1 1 d . . . . .
C43 C 0.0649(5) 0.5274(4) 0.2643(3) 0.0267(10) Uani 1 1 d . . . . .
C44 C 0.0543(4) 0.4877(4) 0.3542(3) 0.0234(10) Uani 1 1 d . . . . .
C45 C 0.1733(5) 0.4400(4) 0.3931(3) 0.0247(10) Uani 1 1 d . . . . .
H45 H 0.2568 0.4392 0.3635 0.030 Uiso 1 1 calc R . . . .
C46 C 0.1692(4) 0.3941(4) 0.4745(3) 0.0253(10) Uani 1 1 d . . . . .
H46 H 0.2494 0.3608 0.5008 0.030 Uiso 1 1 calc R . . . .
C47 C 0.0463(5) 0.3969(4) 0.5179(3) 0.0267(10) Uani 1 1 d . . . . .
C48 C -0.0693(5) 0.4479(4) 0.4802(3) 0.0310(11) Uani 1 1 d . . . . .
H48 H -0.1510 0.4531 0.5113 0.037 Uiso 1 1 calc R . . . .
C49 C -0.0673(5) 0.4914(4) 0.3978(3) 0.0303(11) Uani 1 1 d . . . . .
H49 H -0.1480 0.5235 0.3714 0.036 Uiso 1 1 calc R . . . .
C50 C 0.0321(5) 0.3441(5) 0.6044(3) 0.0371(12) Uani 1 1 d . U . . .
C52 C 0.0435(5) 0.1435(5) 0.7244(3) 0.0406(13) Uani 1 1 d . U . . .
H52 H -0.0308 0.1273 0.6814 0.049 Uiso 0.5 1 calc R . P A 1
H52A H -0.0084 0.1056 0.6751 0.049 Uiso 0.5 1 calc R . P B 2
C53 C 0.0407(5) 0.0962(5) 0.8065(3) 0.0385(12) Uani 1 1 d . U . . .
H53 H -0.0380 0.0485 0.8189 0.046 Uiso 0.5 1 calc R . P C 1
H53A H -0.0158 0.0275 0.8158 0.046 Uiso 0.5 1 calc R . P D 2
C61 C 0.7333(5) 0.6486(4) 0.7610(3) 0.0244(10) Uani 1 1 d . U . . .
C64 C 0.8528(4) 0.7347(4) 0.7745(2) 0.0208(9) Uani 1 1 d . . . . .
O16 O 0.1531(13) 0.2631(7) 0.6270(8) 0.021(2) Uani 0.5 1 d . U P E 1
O17 O 0.3641(7) 0.3212(6) 0.7544(4) 0.0254(14) Uani 0.5 1 d . U P E 1
O18 O 0.2268(6) 0.4795(5) 0.7554(5) 0.0339(16) Uani 0.5 1 d . U P E 1
C51 C 0.1491(13) 0.2094(10) 0.7088(8) 0.017(2) Uani 0.5 1 d . U P E 1
C54 C 0.1489(17) 0.1161(12) 0.8715(13) 0.025(3) Uani 0.5 1 d . U P E 1
H54 H 0.1506 0.0771 0.9249 0.030 Uiso 0.5 1 calc R . P E 1
C55 C 0.2527(12) 0.1964(10) 0.8522(7) 0.027(3) Uani 0.5 1 d . U P E 1
H55 H 0.3244 0.2203 0.8955 0.033 Uiso 0.5 1 calc R . P E 1
C56 C 0.2536(10) 0.2425(9) 0.7708(6) 0.021(2) Uani 0.5 1 d . U P E 1
C57 C 0.3397(14) 0.4377(12) 0.7535(9) 0.023(3) Uani 0.5 1 d . U P E 1
C58 C 0.4756(11) 0.5092(11) 0.7497(6) 0.017(2) Uani 0.5 1 d . U P E 1
C59 C 0.4691(11) 0.6342(10) 0.7628(7) 0.023(2) Uani 0.5 1 d . U P E 1
H59 H 0.3825 0.6712 0.7655 0.028 Uiso 0.5 1 calc R . P E 1
C60 C 0.5916(17) 0.7019(14) 0.7715(12) 0.014(3) Uani 0.5 1 d . U P E 1
H60 H 0.5878 0.7858 0.7846 0.017 Uiso 0.5 1 calc R . P E 1
C62 C 0.7208(12) 0.5246(11) 0.7456(7) 0.021(2) Uani 0.5 1 d . U P E 1
H62 H 0.8042 0.4839 0.7379 0.026 Uiso 0.5 1 calc R . P E 1
C63 C 0.6025(16) 0.4560(12) 0.7405(9) 0.023(3) Uani 0.5 1 d . U P E 1
H63 H 0.6058 0.3715 0.7306 0.027 Uiso 0.5 1 calc R . P E 1
C65 C 1.0907(10) 0.7347(9) 0.7861(6) 0.016(2) Uani 0.5 1 d . U P F 1
C66 C 1.1646(15) 0.7341(11) 0.8665(10) 0.027(3) Uani 0.5 1 d . U P F 1
H66 H 1.1318 0.6884 0.9119 0.032 Uiso 0.5 1 calc R . P F 1
C67 C 1.2913(13) 0.8041(11) 0.8792(8) 0.026(3) Uani 0.5 1 d . U P F 1
H67 H 1.3441 0.8056 0.9336 0.031 Uiso 0.5 1 calc R . P F 1
C68 C 1.3374(11) 0.8698(10) 0.8121(8) 0.021(2) Uani 0.5 1 d . U P F 1
H68 H 1.4206 0.9180 0.8210 0.025 Uiso 0.5 1 calc R . P F 1
C69 C 1.2624(14) 0.8651(10) 0.7326(8) 0.024(3) Uani 0.5 1 d . U P F 1
H69 H 1.2948 0.9089 0.6862 0.029 Uiso 0.5 1 calc R . P F 1
C70 C 1.1369(18) 0.7951(11) 0.7201(12) 0.021(3) Uani 0.5 1 d . U P F 1
O16A O 0.1415(12) 0.3095(7) 0.6350(7) 0.019(2) Uani 0.5 1 d . U P E 2
O17A O 0.3168(10) 0.3965(9) 0.7746(6) 0.028(2) Uani 0.5 1 d . U P E 2
O18A O 0.4537(8) 0.2678(7) 0.7102(6) 0.074(3) Uani 0.5 1 d . U P E 2
C51A C 0.1320(14) 0.2576(10) 0.7159(9) 0.021(3) Uani 0.5 1 d . U P E 2
C54A C 0.1260(18) 0.1555(12) 0.8751(12) 0.023(3) Uani 0.5 1 d . U P E 2
H54A H 0.1169 0.1299 0.9325 0.028 Uiso 0.5 1 calc R . P E 2
C55A C 0.2233(11) 0.2495(9) 0.8651(7) 0.024(2) Uani 0.5 1 d . U P E 2
H55A H 0.2867 0.2783 0.9121 0.028 Uiso 0.5 1 calc R . P E 2
C56A C 0.2234(10) 0.2982(9) 0.7850(6) 0.020(2) Uani 0.5 1 d . U P E 2
C57A C 0.4368(11) 0.3663(10) 0.7390(6) 0.034(2) Uani 0.5 1 d . U P E 2
C58A C 0.5405(17) 0.4684(13) 0.7430(9) 0.024(3) Uani 0.5 1 d . U P E 2
C59A C 0.6731(13) 0.4457(11) 0.7173(7) 0.038(3) Uani 0.5 1 d . U P E 2
H59A H 0.6920 0.3682 0.6930 0.046 Uiso 0.5 1 calc R . P E 2
C60A C 0.7767(13) 0.5332(11) 0.7264(8) 0.028(3) Uani 0.5 1 d . U P E 2
H60A H 0.8689 0.5195 0.7114 0.034 Uiso 0.5 1 calc R . P E 2
C62A C 0.6181(19) 0.6730(15) 0.7824(14) 0.023(4) Uani 0.5 1 d . U P E 2
H62A H 0.6012 0.7522 0.8042 0.028 Uiso 0.5 1 calc R . P E 2
C63A C 0.5087(11) 0.5841(12) 0.7751(7) 0.021(2) Uani 0.5 1 d . U P E 2
H63A H 0.4180 0.6020 0.7912 0.026 Uiso 0.5 1 calc R . P E 2
C65A C 1.1033(10) 0.7788(10) 0.7852(6) 0.020(2) Uani 0.5 1 d . U P F 2
C66A C 1.1823(14) 0.7863(11) 0.8656(8) 0.019(3) Uani 0.5 1 d . U P F 2
H66A H 1.1574 0.7412 0.9132 0.023 Uiso 0.5 1 calc R . P F 2
C67A C 1.3008(13) 0.8647(11) 0.8715(9) 0.027(3) Uani 0.5 1 d . U P F 2
H67A H 1.3573 0.8732 0.9245 0.033 Uiso 0.5 1 calc R . P F 2
C68A C 1.3361(12) 0.9296(11) 0.8011(8) 0.026(3) Uani 0.5 1 d . U P F 2
H68A H 1.4159 0.9823 0.8068 0.031 Uiso 0.5 1 calc R . P F 2
C69A C 1.2563(13) 0.9184(10) 0.7228(8) 0.022(3) Uani 0.5 1 d . U P F 2
H69A H 1.2798 0.9632 0.6747 0.027 Uiso 0.5 1 calc R . P F 2
C70A C 1.1424(16) 0.8413(11) 0.7164(10) 0.014(3) Uani 0.5 1 d . U P F 2
O21 O -0.1220(4) 0.0915(4) 0.0102(3) 0.0611(11) Uani 1 1 d . . . . .
C71 C -0.1333(6) -0.0372(6) 0.0063(4) 0.0538(15) Uani 1 1 d . . . . .
H71A H -0.0996 -0.0674 0.0629 0.065 Uiso 1 1 calc R . . . .
H71B H -0.0773 -0.0715 -0.0404 0.065 Uiso 1 1 calc R . . . .
C72 C -0.2857(6) -0.0725(5) -0.0133(3) 0.0424(13) Uani 1 1 d . . . . .
H72A H -0.2976 -0.1501 -0.0481 0.051 Uiso 1 1 calc R . . . .
H72B H -0.3347 -0.0778 0.0413 0.051 Uiso 1 1 calc R . . . .
C73 C -0.3370(6) 0.0299(5) -0.0657(3) 0.0450(14) Uani 1 1 d . . . . .
H73A H -0.4367 0.0419 -0.0587 0.054 Uiso 1 1 calc R . . . .
H73B H -0.3218 0.0153 -0.1287 0.054 Uiso 1 1 calc R . . . .
C74 C -0.2481(6) 0.1370(5) -0.0253(4) 0.0519(15) Uani 1 1 d . . . . .
H74A H -0.2285 0.1939 -0.0705 0.062 Uiso 1 1 calc R . . . .
H74B H -0.2970 0.1797 0.0215 0.062 Uiso 1 1 calc R . . . .
O22 O 0.4556(4) 0.3457(3) 1.0304(3) 0.0518(11) Uani 1 1 d . . . . .
C75 C 0.5599(6) 0.4316(5) 1.0128(4) 0.0443(14) Uani 1 1 d . . . . .
H75A H 0.5922 0.4142 0.9534 0.053 Uiso 1 1 calc R . . . .
H75B H 0.6400 0.4287 1.0558 0.053 Uiso 1 1 calc R . . . .
C76 C 0.4980(6) 0.5557(5) 1.0190(3) 0.0436(14) Uani 1 1 d . . . . .
H76A H 0.5144 0.5999 0.9663 0.052 Uiso 1 1 calc R . . . .
H76B H 0.5368 0.6041 1.0717 0.052 Uiso 1 1 calc R . . . .
C77 C 0.3433(6) 0.5250(5) 1.0253(4) 0.0559(17) Uani 1 1 d . . . . .
H77A H 0.2995 0.5864 1.0627 0.067 Uiso 1 1 calc R . . . .
H77B H 0.2939 0.5182 0.9666 0.067 Uiso 1 1 calc R . . . .
C78 C 0.3434(5) 0.4056(5) 1.0665(4) 0.0450(14) Uani 1 1 d . . . . .
H78A H 0.3576 0.4168 1.1310 0.054 Uiso 1 1 calc R . . . .
H78B H 0.2549 0.3597 1.0514 0.054 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
O1 C1 1.370(5) . ?
O1 C70 1.444(18) . ?
O1 C70A 1.402(16) . ?
O2 C1 1.203(5) . ?
O3 C8 1.189(5) . ?
O4 C8 1.366(5) . ?
O4 C9 1.397(5) . ?
O5 C14 1.412(5) . ?
O5 C15 1.367(5) . ?
O6 C15 1.203(5) . ?
O7 C22 1.196(6) . ?
O8 C22 1.371(6) . ?
O8 C23 1.415(5) . ?
O9 C28 1.398(5) . ?
O9 C29 1.371(5) . ?
O10 C29 1.198(5) . ?
O11 C36 1.201(5) . ?
O12 C36 1.377(5) . ?
O12 C37 1.392(5) . ?
O13 C42 1.395(5) . ?
O13 C43 1.382(5) . ?
O14 C43 1.203(5) . ?
O15 C50 1.204(5) . ?
O19 C64 1.368(5) . ?
O19 C65 1.248(11) . ?
O19 C65A 1.623(11) . ?
O20 C64 1.210(5) . ?
C1 C2 1.481(6) . ?
C2 C3 1.390(6) . ?
C2 C7 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(6) . ?
C5 C6 1.400(6) . ?
C5 C8 1.483(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(7) . ?
C7 H7 0.9500 . ?
C9 C10 1.391(6) . ?
C9 C14 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(6) . ?
C15 C16 1.485(6) . ?
C16 C17 1.391(5) . ?
C16 C21 1.389(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(6) . ?
C19 C20 1.388(6) . ?
C19 C22 1.488(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.373(7) . ?
C23 C28 1.380(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(6) . ?
C29 C30 1.487(6) . ?
C30 C31 1.395(6) . ?
C30 C35 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(6) . ?
C33 C34 1.388(6) . ?
C33 C36 1.495(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C35 H35 0.9500 . ?
C37 C38 1.366(6) . ?
C37 C42 1.389(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(6) . ?
C43 C44 1.480(6) . ?
C44 C45 1.402(6) . ?
C44 C49 1.389(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(6) . ?
C47 C48 1.385(6) . ?
C47 C50 1.495(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(6) . ?
C49 H49 0.9500 . ?
C50 O16 1.541(11) . ?
C50 O16A 1.217(12) . ?
C52 H52 0.9500 . ?
C52 H52A 0.9500 . ?
C52 C53 1.394(6) . ?
C52 C51 1.282(14) . ?
C52 C51A 1.527(14) . ?
C53 H53 0.9500 . ?
C53 H53A 0.9500 . ?
C53 C54 1.402(19) . ?
C53 C54A 1.413(19) . ?
C61 C64 1.474(6) . ?
C61 C60 1.526(16) . ?
C61 C62 1.391(13) . ?
C61 C60A 1.450(12) . ?
C61 C62A 1.215(19) . ?
O16 C51 1.423(18) . ?
O17 C56 1.405(12) . ?
O17 C57 1.331(15) . ?
O18 C57 1.205(15) . ?
C51 C56 1.370(16) . ?
C54 H54 0.9500 . ?
C54 C55 1.38(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(14) . ?
C57 C58 1.520(16) . ?
C58 C59 1.403(14) . ?
C58 C63 1.394(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.38(2) . ?
C60 H60 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.349(17) . ?
C63 H63 0.9500 . ?
C65 C66 1.387(17) . ?
C65 C70 1.340(18) . ?
C66 H66 0.9500 . ?
C66 C67 1.427(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(16) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(17) . ?
C69 H69 0.9500 . ?
C69 C70 1.42(2) . ?
O16A C51A 1.406(17) . ?
O17A C56A 1.420(13) . ?
O17A C57A 1.357(14) . ?
O18A C57A 1.181(12) . ?
C51A C56A 1.381(17) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.41(2) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.374(14) . ?
C57A C58A 1.489(18) . ?
C58A C59A 1.391(15) . ?
C58A C63A 1.407(17) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.370(17) . ?
C60A H60A 0.9500 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.42(2) . ?
C63A H63A 0.9500 . ?
C65A C66A 1.405(16) . ?
C65A C70A 1.364(18) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.413(17) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.388(16) . ?
C68A H68A 0.9500 . ?
C68A C69A 1.384(18) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.369(19) . ?
O21 C71 1.437(7) . ?
O21 C74 1.428(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.519(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.517(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.526(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O22 C75 1.417(6) . ?
O22 C78 1.418(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.531(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.532(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.511(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 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
C1 O1 C70 115.5(8) . . ?
C1 O1 C70A 119.2(7) . . ?
C8 O4 C9 116.4(3) . . ?
C15 O5 C14 116.5(3) . . ?
C22 O8 C23 116.0(4) . . ?
C29 O9 C28 118.5(3) . . ?
C36 O12 C37 118.1(3) . . ?
C43 O13 C42 116.4(3) . . ?
C64 O19 C65A 109.6(5) . . ?
C65 O19 C64 122.8(6) . . ?
O1 C1 C2 110.8(4) . . ?
O2 C1 O1 123.5(4) . . ?
O2 C1 C2 125.7(4) . . ?
C3 C2 C1 117.9(4) . . ?
C7 C2 C1 121.9(4) . . ?
C7 C2 C3 120.1(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 C8 118.8(4) . . ?
C6 C5 C8 121.6(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
O3 C8 O4 123.8(4) . . ?
O3 C8 C5 125.4(4) . . ?
O4 C8 C5 110.7(3) . . ?
C10 C9 O4 120.3(4) . . ?
C14 C9 O4 119.3(4) . . ?
C14 C9 C10 120.3(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.9(5) . . ?
C14 C13 H13 121.1 . . ?
C9 C14 O5 118.5(4) . . ?
C9 C14 C13 121.4(4) . . ?
C13 C14 O5 119.8(4) . . ?
O5 C15 C16 111.5(3) . . ?
O6 C15 O5 122.9(4) . . ?
O6 C15 C16 125.6(4) . . ?
C17 C16 C15 122.0(4) . . ?
C21 C16 C15 117.8(4) . . ?
C21 C16 C17 120.2(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 117.0(4) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 C22 122.9(4) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.8(4) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O7 C22 O8 123.4(4) . . ?
O7 C22 C19 125.6(4) . . ?
O8 C22 C19 111.0(4) . . ?
C24 C23 O8 119.2(4) . . ?
C24 C23 C28 120.7(4) . . ?
C28 C23 O8 120.0(4) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
C23 C28 O9 116.7(4) . . ?
C23 C28 C27 120.3(4) . . ?
C27 C28 O9 122.9(4) . . ?
O9 C29 C30 109.4(4) . . ?
O10 C29 O9 124.0(4) . . ?
O10 C29 C30 126.6(4) . . ?
C31 C30 C29 118.0(4) . . ?
C35 C30 C29 122.1(4) . . ?
C35 C30 C31 119.9(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C36 117.9(4) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 C36 121.4(4) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 120.2(4) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
O11 C36 O12 123.8(4) . . ?
O11 C36 C33 126.5(4) . . ?
O12 C36 C33 109.5(4) . . ?
C38 C37 O12 119.9(4) . . ?
C38 C37 C42 120.9(4) . . ?
C42 C37 O12 118.7(4) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 H41 120.6 . . ?
C37 C42 O13 118.2(4) . . ?
C41 C42 O13 121.3(4) . . ?
C41 C42 C37 120.3(4) . . ?
O13 C43 C44 110.8(4) . . ?
O14 C43 O13 122.4(4) . . ?
O14 C43 C44 126.7(4) . . ?
C45 C44 C43 116.5(4) . . ?
C49 C44 C43 123.1(4) . . ?
C49 C44 C45 120.3(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C50 122.6(4) . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 C50 117.4(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.9(4) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 H49 120.4 . . ?
C48 C49 C44 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
O15 C50 C47 123.6(5) . . ?
O15 C50 O16 123.7(6) . . ?
O15 C50 O16A 123.5(6) . . ?
C47 C50 O16 111.6(6) . . ?
O16A C50 C47 112.4(6) . . ?
C53 C52 H52 121.0 . . ?
C53 C52 H52A 120.8 . . ?
C53 C52 C51A 118.3(7) . . ?
C51 C52 H52 121.0 . . ?
C51 C52 C53 118.1(7) . . ?
C51A C52 H52A 120.8 . . ?
C52 C53 H53 118.5 . . ?
C52 C53 H53A 121.6 . . ?
C52 C53 C54 123.0(9) . . ?
C52 C53 C54A 116.8(8) . . ?
C54 C53 H53 118.5 . . ?
C54A C53 H53A 121.6 . . ?
C64 C61 C60 115.4(7) . . ?
C62 C61 C64 133.5(6) . . ?
C62 C61 C60 110.9(9) . . ?
C60A C61 C64 110.5(6) . . ?
C62A C61 C64 122.5(10) . . ?
C62A C61 C60A 126.9(11) . . ?
O19 C64 C61 112.1(4) . . ?
O20 C64 O19 122.9(4) . . ?
O20 C64 C61 124.9(4) . . ?
C51 O16 C50 115.7(9) . . ?
C57 O17 C56 117.8(9) . . ?
C52 C51 O16 119.6(11) . . ?
C52 C51 C56 122.9(11) . . ?
C56 C51 O16 117.0(11) . . ?
C53 C54 H54 122.4 . . ?
C55 C54 C53 115.1(14) . . ?
C55 C54 H54 122.4 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(13) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 O17 122.3(9) . . ?
C51 C56 C55 119.6(10) . . ?
C55 C56 O17 118.1(9) . . ?
O17 C57 C58 109.7(11) . . ?
O18 C57 O17 124.9(11) . . ?
O18 C57 C58 125.4(11) . . ?
C59 C58 C57 116.1(10) . . ?
C63 C58 C57 123.2(12) . . ?
C63 C58 C59 120.5(11) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.3(11) . . ?
C60 C59 H59 120.8 . . ?
C61 C60 H60 118.4 . . ?
C59 C60 C61 123.2(12) . . ?
C59 C60 H60 118.4 . . ?
C61 C62 H62 116.6 . . ?
C63 C62 C61 126.8(10) . . ?
C63 C62 H62 116.6 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(12) . . ?
C62 C63 H63 120.0 . . ?
O19 C65 C66 119.9(9) . . ?
O19 C65 C70 117.9(11) . . ?
C70 C65 C66 122.2(12) . . ?
C65 C66 H66 121.0 . . ?
C65 C66 C67 118.1(12) . . ?
C67 C66 H66 121.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0(12) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.9(11) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(12) . . ?
C70 C69 H69 120.0 . . ?
C65 C70 O1 123.7(13) . . ?
C65 C70 C69 119.8(15) . . ?
C69 C70 O1 115.1(11) . . ?
C50 O16A C51A 114.1(9) . . ?
C57A O17A C56A 114.6(11) . . ?
O16A C51A C52 121.6(11) . . ?
C56A C51A C52 118.8(10) . . ?
C56A C51A O16A 118.6(11) . . ?
C53 C54A H54A 117.4 . . ?
C55A C54A C53 125.2(13) . . ?
C55A C54A H54A 117.4 . . ?
C54A C55A H55A 121.2 . . ?
C56A C55A C54A 117.6(12) . . ?
C56A C55A H55A 121.2 . . ?
C51A C56A O17A 119.5(9) . . ?
C55A C56A O17A 118.5(9) . . ?
C55A C56A C51A 122.0(10) . . ?
O17A C57A C58A 112.7(11) . . ?
O18A C57A O17A 121.7(12) . . ?
O18A C57A C58A 125.7(11) . . ?
C59A C58A C57A 118.2(13) . . ?
C59A C58A C63A 120.2(13) . . ?
C63A C58A C57A 121.5(13) . . ?
C58A C59A H59A 119.4 . . ?
C60A C59A C58A 121.1(12) . . ?
C60A C59A H59A 119.4 . . ?
C61 C60A H60A 122.9 . . ?
C59A C60A C61 114.1(10) . . ?
C59A C60A H60A 122.9 . . ?
C61 C62A H62A 119.7 . . ?
C61 C62A C63A 120.6(14) . . ?
C63A C62A H62A 119.7 . . ?
C58A C63A C62A 117.0(11) . . ?
C58A C63A H63A 121.5 . . ?
C62A C63A H63A 121.5 . . ?
C66A C65A O19 116.8(9) . . ?
C70A C65A O19 121.4(9) . . ?
C70A C65A C66A 121.3(11) . . ?
C65A C66A H66A 121.9 . . ?
C65A C66A C67A 116.2(11) . . ?
C67A C66A H66A 121.9 . . ?
C66A C67A H67A 119.4 . . ?
C68A C67A C66A 121.2(11) . . ?
C68A C67A H67A 119.4 . . ?
C67A C68A H68A 119.7 . . ?
C69A C68A C67A 120.7(11) . . ?
C69A C68A H68A 119.7 . . ?
C68A C69A H69A 120.8 . . ?
C70A C69A C68A 118.3(12) . . ?
C70A C69A H69A 120.8 . . ?
C65A C70A O1 111.8(11) . . ?
C65A C70A C69A 122.2(13) . . ?
C69A C70A O1 126.0(12) . . ?
C74 O21 C71 109.4(4) . . ?
O21 C71 H71A 110.3 . . ?
O21 C71 H71B 110.3 . . ?
O21 C71 C72 106.9(5) . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.3 . . ?
C71 C72 H72A 111.3 . . ?
C71 C72 H72B 111.3 . . ?
H72A C72 H72B 109.2 . . ?
C73 C72 C71 102.4(5) . . ?
C73 C72 H72A 111.3 . . ?
C73 C72 H72B 111.3 . . ?
C72 C73 H73A 111.2 . . ?
C72 C73 H73B 111.2 . . ?
C72 C73 C74 102.7(5) . . ?
H73A C73 H73B 109.1 . . ?
C74 C73 H73A 111.2 . . ?
C74 C73 H73B 111.2 . . ?
O21 C74 C73 107.2(5) . . ?
O21 C74 H74A 110.3 . . ?
O21 C74 H74B 110.3 . . ?
C73 C74 H74A 110.3 . . ?
C73 C74 H74B 110.3 . . ?
H74A C74 H74B 108.5 . . ?
C75 O22 C78 109.2(4) . . ?
O22 C75 H75A 110.1 . . ?
O22 C75 H75B 110.1 . . ?
O22 C75 C76 108.1(4) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
C75 C76 H76A 111.3 . . ?
C75 C76 H76B 111.3 . . ?
C75 C76 C77 102.3(4) . . ?
H76A C76 H76B 109.2 . . ?
C77 C76 H76A 111.3 . . ?
C77 C76 H76B 111.3 . . ?
C76 C77 H77A 111.1 . . ?
C76 C77 H77B 111.1 . . ?
H77A C77 H77B 109.1 . . ?
C78 C77 C76 103.1(4) . . ?
C78 C77 H77A 111.1 . . ?
C78 C77 H77B 111.1 . . ?
O22 C78 C77 104.5(4) . . ?
O22 C78 H78A 110.8 . . ?
O22 C78 H78B 110.8 . . ?
C77 C78 H78A 110.8 . . ?
C77 C78 H78B 110.8 . . ?
H78A C78 H78B 108.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_compound_source        THF/chloroform
