# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1a5_a
_database_code_depnum_ccdc_archive 'CCDC 1564717'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 O2'
_chemical_formula_weight         314.36

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   4.247(3)
_cell_length_b                   16.287(12)
_cell_length_c                   24.172(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1672(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5893
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.56

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17591
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.557
_diffrn_reflns_theta_max         27.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3799
_reflns_number_gt                2637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3799
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5541(6) 0.24416(11) 0.75623(8) 0.0605(6) Uani 1 1 d . . . . .
C1 C 0.8257(8) 0.3150(2) 0.95056(12) 0.0629(9) Uani 1 1 d . . . . .
H1 H 0.8959 0.3159 0.9870 0.075 Uiso 1 1 calc R U . . .
C2 C 0.6465(9) 0.3793(2) 0.93024(12) 0.0662(9) Uani 1 1 d . . . . .
H2 H 0.5949 0.4232 0.9530 0.079 Uiso 1 1 calc R U . . .
O2 O 0.0032(5) 0.52232(10) 0.75654(7) 0.0479(5) Uani 1 1 d . . . . .
C3 C 0.5444(8) 0.37790(16) 0.87589(11) 0.0535(7) Uani 1 1 d . . . . .
H3 H 0.4250 0.4213 0.8623 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6176(6) 0.31274(14) 0.84147(10) 0.0405(6) Uani 1 1 d . . . . .
C5 C 0.7973(7) 0.24838(17) 0.86273(11) 0.0503(7) Uani 1 1 d . . . . .
H5 H 0.8483 0.2041 0.8402 0.060 Uiso 1 1 calc R U . . .
C6 C 0.8998(8) 0.2497(2) 0.91656(12) 0.0617(8) Uani 1 1 d . . . . .
H6 H 1.0197 0.2064 0.9302 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5065(6) 0.30716(14) 0.78268(10) 0.0404(6) Uani 1 1 d . . . . .
C8 C 0.3363(8) 0.37690(15) 0.75862(10) 0.0491(7) Uani 1 1 d . . . . .
H8 H 0.3196 0.4250 0.7792 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2062(6) 0.37451(14) 0.70929(10) 0.0402(6) Uani 1 1 d . . . . .
H9 H 0.2366 0.3253 0.6905 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0232(6) 0.43498(14) 0.67877(9) 0.0373(6) Uani 1 1 d . . . . .
C11 C -0.0614(6) 0.41972(14) 0.62195(9) 0.0390(6) Uani 1 1 d . . . . .
C12 C 0.0407(7) 0.34906(16) 0.59236(10) 0.0479(7) Uani 1 1 d . . . . .
H12 H 0.1659 0.3104 0.6102 0.057 Uiso 1 1 calc R U . . .
C13 C -0.0410(8) 0.33664(18) 0.53830(11) 0.0564(8) Uani 1 1 d . . . . .
H13 H 0.0298 0.2899 0.5200 0.068 Uiso 1 1 calc R U . . .
C14 C -0.2301(8) 0.39342(19) 0.51013(11) 0.0587(9) Uani 1 1 d . . . . .
H14 H -0.2849 0.3843 0.4734 0.070 Uiso 1 1 calc R U . . .
C15 C -0.3336(8) 0.46223(18) 0.53694(11) 0.0545(8) Uani 1 1 d . . . . .
H15 H -0.4601 0.4997 0.5182 0.065 Uiso 1 1 calc R U . . .
C16 C -0.2510(7) 0.47737(16) 0.59277(10) 0.0436(6) Uani 1 1 d . . . . .
C17 C -0.3570(7) 0.54843(15) 0.62076(11) 0.0488(7) Uani 1 1 d . . . . .
H17 H -0.4868 0.5853 0.6022 0.059 Uiso 1 1 calc R U . . .
C18 C -0.2745(7) 0.56418(16) 0.67381(10) 0.0454(7) Uani 1 1 d . . . . .
H18 H -0.3438 0.6120 0.6910 0.054 Uiso 1 1 calc R U . . .
C19 C -0.0838(6) 0.50824(14) 0.70296(9) 0.0384(6) Uani 1 1 d . . . . .
C20 C -0.1087(7) 0.59490(15) 0.78458(10) 0.0492(7) Uani 1 1 d . . . . .
H20A H -0.3369 0.5971 0.7836 0.059 Uiso 1 1 calc R U . . .
H20B H -0.0263 0.6439 0.7669 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0040(7) 0.58955(18) 0.84259(11) 0.0528(7) Uani 1 1 d . . . . .
H21 H -0.0601 0.5449 0.8638 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1885(8) 0.6441(2) 0.86555(13) 0.0637(9) Uani 1 1 d . . . . .
H22A H 0.2562 0.6893 0.8453 0.076 Uiso 1 1 calc R U . . .
H22B H 0.2519 0.6376 0.9021 0.076 Uiso 1 1 calc R U . . .


_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 C7 1.226(3) . ?
C1 C6 1.381(4) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
O2 C19 1.366(3) . ?
O2 C20 1.443(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(4) . ?
C4 C7 1.500(4) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.467(4) . ?
C8 C9 1.315(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.455(3) . ?
C9 H9 0.9300 . ?
C10 C19 1.404(3) . ?
C10 C11 1.441(3) . ?
C11 C12 1.423(4) . ?
C11 C16 1.424(4) . ?
C12 C13 1.367(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.416(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(4) . ?
C17 C18 1.354(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(3) . ?
C18 H18 0.9300 . ?
C20 C21 1.484(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.308(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.8(3) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C19 O2 C20 119.6(2) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C7 123.0(2) . . ?
C5 C4 C7 118.4(2) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 C8 121.5(2) . . ?
O1 C7 C4 119.5(2) . . ?
C8 C7 C4 118.9(2) . . ?
C9 C8 C7 122.9(2) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 131.6(2) . . ?
C8 C9 H9 114.2 . . ?
C10 C9 H9 114.2 . . ?
C19 C10 C11 117.6(2) . . ?
C19 C10 C9 122.5(2) . . ?
C11 C10 C9 120.0(2) . . ?
C12 C11 C16 117.2(2) . . ?
C12 C11 C10 122.9(2) . . ?
C16 C11 C10 120.0(2) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 C11 118.9(2) . . ?
C15 C16 C11 119.8(2) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
O2 C19 C10 116.7(2) . . ?
O2 C19 C18 121.4(2) . . ?
C10 C19 C18 121.8(2) . . ?
O2 C20 C21 106.8(2) . . ?
O2 C20 H20A 110.4 . . ?
C21 C20 H20A 110.4 . . ?
O2 C20 H20B 110.4 . . ?
C21 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C22 C21 C20 123.7(3) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?

_refine_diff_density_max         0.130
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 1564718'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 O2'
_chemical_formula_weight         390.45

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   18.544(2)
_cell_length_b                   15.174(2)
_cell_length_c                   28.663(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8065.4(16)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4470
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      22.18

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36433
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         21.034
_diffrn_reflns_theta_full        21.034
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8676
_reflns_number_gt                5368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1734P)²+5.8953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -3(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8676
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2691
_refine_ls_wR_factor_gt          0.2181
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      127.374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2387(6) 0.3187(7) -0.7269(4) 0.066(4) Uani 1 1 d . U . . .
C8 C 0.1694(4) 0.1593(5) -0.8734(4) 0.038(3) Uani 1 1 d DG U . . .
C7 C 0.1453(5) 0.1474(6) -0.8279(4) 0.033(3) Uani 1 1 d DG U . . .
C6 C 0.0925(5) 0.0849(6) -0.8184(3) 0.036(4) Uani 1 1 d DG U . . .
C5 C 0.0638(4) 0.0343(5) -0.8543(4) 0.043(4) Uani 1 1 d DG U . . .
H5 H 0.0285 -0.0075 -0.8479 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0879(5) 0.0462(6) -0.8998(4) 0.047(4) Uani 1 1 d DG U . . .
H4 H 0.0688 0.0124 -0.9238 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1407(5) 0.1087(6) -0.9093(3) 0.038(4) Uani 1 1 d DG U . . .
O8 O 0.4471(5) 0.4212(6) -0.2373(4) 0.043(2) Uani 1 1 d . U . . .
O7 O 0.6225(7) 0.1812(7) -0.2861(4) 0.069(3) Uani 1 1 d . U . . .
O6 O 0.2080(5) 0.5631(6) -0.2386(4) 0.040(3) Uani 1 1 d . U . . .
O5 O 0.3631(7) 0.8320(8) -0.2840(4) 0.081(4) Uani 1 1 d . U . . .
O4 O 0.3304(5) 0.0665(6) -0.7710(4) 0.043(2) Uani 1 1 d . U . . .
O3 O 0.4812(7) 0.3314(8) -0.7266(4) 0.074(4) Uani 1 1 d . U . . .
C1 C 0.2192(4) 0.1862(5) -0.9677(5) 0.058(5) Uani 1 1 d D U . . .
H1 H 0.2368 0.1939 -0.9978 0.069 Uiso 1 1 calc R U . . .
C9 C 0.2225(9) 0.2243(10) -0.8871(6) 0.050(4) Uani 1 1 d . U . . .
H9 H 0.2427 0.2611 -0.8647 0.060 Uiso 1 1 calc R U . . .
O2 O 0.0715(5) 0.0716(6) -0.7741(4) 0.046(3) Uani 1 1 d . U . . .
C2 C 0.1599(4) 0.1188(5) -0.9558(5) 0.049(4) Uani 1 1 d D U . . .
H2 H 0.1376 0.0859 -0.9791 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4824(9) 0.1860(11) -0.9595(6) 0.057(5) Uani 1 1 d . U . . .
H29 H 0.4967 0.1982 -0.9899 0.068 Uiso 1 1 calc R U . . .
C28 C 0.0174(5) -0.0452(6) -0.5327(3) 0.191(13) Uiso 1 1 d D . . . .
H28A H 0.0507 -0.0831 -0.5463 0.229 Uiso 1 1 calc R U . . .
H28B H 0.0109 -0.0456 -0.5005 0.229 Uiso 1 1 calc R U . . .
C27 C -0.0211(5) 0.0099(5) -0.5593(3) 0.109(7) Uiso 1 1 d D . . . .
H27 H -0.0551 0.0492 -0.5476 0.130 Uiso 1 1 calc R U . . .
C36 C 0.4348(7) 0.1570(9) -0.8685(5) 0.032(3) Uani 1 1 d . U . . .
C35 C 0.4062(7) 0.1454(9) -0.8212(5) 0.034(3) Uani 1 1 d . U . . .
C34 C 0.3523(7) 0.0811(8) -0.8154(5) 0.033(3) Uani 1 1 d . U . . .
C33 C 0.3242(7) 0.0338(9) -0.8526(5) 0.042(4) Uani 1 1 d . U . . .
H33 H 0.2887 -0.0082 -0.8472 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3479(8) 0.0481(10) -0.8969(6) 0.052(4) Uani 1 1 d . U . . .
H32 H 0.3279 0.0169 -0.9217 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4044(8) 0.1120(10) -0.9053(5) 0.042(4) Uani 1 1 d . U . . .
C30 C 0.4285(9) 0.1259(11) -0.9513(6) 0.060(4) Uani 1 1 d . U . . .
H30 H 0.4082 0.0947 -0.9759 0.072 Uiso 1 1 calc R U . . .
C69 C 0.5728(7) 0.2285(9) -0.2969(5) 0.032(3) Uani 1 1 d . U . . .
C68 C 0.5342(8) 0.2862(9) -0.2661(5) 0.043(4) Uani 1 1 d . U . . .
H68 H 0.4946 0.3174 -0.2774 0.052 Uiso 1 1 calc R U . . .
C67 C 0.5542(8) 0.2962(9) -0.2212(5) 0.041(4) Uani 1 1 d . U . . .
H67 H 0.5948 0.2641 -0.2126 0.049 Uiso 1 1 calc R U . . .
C66 C 0.6265(9) 0.2681(12) -0.0802(5) 0.055(5) Uani 1 1 d . U . . .
H66 H 0.6617 0.2267 -0.0729 0.066 Uiso 1 1 calc R U . . .
C65 C 0.6033(8) 0.2772(10) -0.1257(5) 0.046(4) Uani 1 1 d . U . . .
H65 H 0.6248 0.2440 -0.1491 0.056 Uiso 1 1 calc R U . . .
C64 C 0.5484(7) 0.3351(9) -0.1367(5) 0.038(4) Uani 1 1 d . U . . .
C63 C 0.5236(7) 0.3477(8) -0.1850(5) 0.030(3) Uani 1 1 d . U . . .
C62 C 0.4698(7) 0.4103(8) -0.1919(5) 0.032(3) Uani 1 1 d . U . . .
C61 C 0.4394(7) 0.4591(9) -0.1548(5) 0.041(3) Uani 1 1 d . U . . .
H61 H 0.4024 0.4990 -0.1606 0.049 Uiso 1 1 calc R U . . .
C79 C 0.3336(8) 0.4529(8) -0.3702(5) 0.037(3) Uani 1 1 d . U . . .
H79 H 0.2951 0.4254 -0.3850 0.044 Uiso 1 1 calc R U . . .
C78 C 0.3374(7) 0.4507(8) -0.3231(5) 0.036(3) Uani 1 1 d . U . . .
H78 H 0.3022 0.4207 -0.3062 0.043 Uiso 1 1 calc R U . . .
C77 C 0.3932(7) 0.4925(9) -0.2996(5) 0.033(4) Uani 1 1 d . U . . .
C76 C 0.4002(7) 0.4934(9) -0.2477(5) 0.034(4) Uani 1 1 d . U . . .
H76A H 0.4209 0.5486 -0.2371 0.041 Uiso 1 1 calc R U . . .
H76B H 0.3536 0.4854 -0.2329 0.041 Uiso 1 1 calc R U . . .
C75 C 0.4962(7) 0.2799(9) -0.3664(5) 0.039(3) Uani 1 1 d . U . . .
H75 H 0.4675 0.3111 -0.3455 0.047 Uiso 1 1 calc R U . . .
C74 C 0.4797(8) 0.2813(9) -0.4142(5) 0.046(4) Uani 1 1 d . U . . .
H74 H 0.4404 0.3127 -0.4256 0.056 Uiso 1 1 calc R U . . .
C73 C 0.5244(9) 0.2340(10) -0.4440(6) 0.049(4) Uani 1 1 d . U . . .
H73 H 0.5143 0.2336 -0.4758 0.059 Uiso 1 1 calc R U . . .
C72 C 0.5834(8) 0.1873(11) -0.4278(6) 0.056(4) Uani 1 1 d . U . . .
H72 H 0.6134 0.1571 -0.4482 0.067 Uiso 1 1 calc R U . . .
C71 C 0.5963(9) 0.1869(11) -0.3806(6) 0.060(5) Uani 1 1 d . U . . .
H71 H 0.6349 0.1542 -0.3693 0.072 Uiso 1 1 calc R U . . .
C70 C 0.5555(7) 0.2319(8) -0.3500(5) 0.031(3) Uani 1 1 d . U . . .
C85 C 0.3598(10) 0.6706(12) -0.0486(6) 0.067(5) Uani 1 1 d . U . . .
H85 H 0.3767 0.6759 -0.0182 0.081 Uiso 1 1 calc R U . . .
C84 C 0.3303(4) 0.4599(7) -0.4755(2) 0.067(5) Uani 1 1 d D U . . .
H84A H 0.2926 0.4275 -0.4627 0.080 Uiso 1 1 calc R U . . .
H84B H 0.3338 0.4667 -0.5076 0.080 Uiso 1 1 calc R U . . .
C83 C 0.3798(4) 0.4967(6) -0.4475(2) 0.046(4) Uani 1 1 d D U . . .
H83 H 0.4159 0.5280 -0.4626 0.056 Uiso 1 1 calc R U . . .
C82 C 0.4438(8) 0.5376(9) -0.3271(6) 0.050(4) Uani 1 1 d . U . . .
H82 H 0.4810 0.5686 -0.3128 0.060 Uiso 1 1 calc R U . . .
C81 C 0.4391(8) 0.5366(10) -0.3750(5) 0.049(4) Uani 1 1 d . U . . .
H81 H 0.4740 0.5655 -0.3926 0.059 Uiso 1 1 calc R U . . .
C80 C 0.3850(8) 0.4946(9) -0.3968(5) 0.039(4) Uani 1 1 d . U . . .
C89 C 0.2845(7) 0.6393(8) -0.1876(5) 0.029(3) Uani 1 1 d . U . . .
C88 C 0.3112(8) 0.6537(9) -0.1409(5) 0.038(4) Uani 1 1 d . U . . .
C87 C 0.3688(8) 0.7104(10) -0.1302(6) 0.047(4) Uani 1 1 d . U . . .
H87 H 0.3912 0.7412 -0.1542 0.056 Uiso 1 1 calc R U . . .
C86 C 0.3933(9) 0.7218(10) -0.0850(6) 0.051(4) Uani 1 1 d . U . . .
H86 H 0.4302 0.7612 -0.0783 0.061 Uiso 1 1 calc R U . . .
C94 C 0.3062(9) 0.6169(11) -0.0572(6) 0.055(4) Uani 1 1 d . U . . .
H94 H 0.2846 0.5864 -0.0328 0.066 Uiso 1 1 calc R U . . .
C93 C 0.2813(8) 0.6049(10) -0.1025(5) 0.038(4) Uani 1 1 d . U . . .
C92 C 0.2268(9) 0.5444(9) -0.1132(5) 0.049(4) Uani 1 1 d . U . . .
H92 H 0.2068 0.5126 -0.0887 0.059 Uiso 1 1 calc R U . . .
C91 C 0.2019(8) 0.5293(9) -0.1553(5) 0.046(4) Uani 1 1 d . U . . .
H91 H 0.1657 0.4877 -0.1599 0.055 Uiso 1 1 calc R U . . .
C90 C 0.2311(8) 0.5779(9) -0.1942(5) 0.032(3) Uani 1 1 d . U . . .
C100 C 0.2993(8) 0.8546(11) -0.4210(6) 0.054(4) Uani 1 1 d . U . . .
H100 H 0.3028 0.9082 -0.4366 0.065 Uiso 1 1 calc R U . . .
C101 C 0.2797(8) 0.7789(12) -0.4448(6) 0.053(5) Uani 1 1 d . U . . .
H101 H 0.2698 0.7822 -0.4766 0.064 Uiso 1 1 calc R U . . .
C102 C 0.2746(10) 0.6987(10) -0.4224(6) 0.060(5) Uani 1 1 d . U . . .
H102 H 0.2624 0.6477 -0.4385 0.072 Uiso 1 1 calc R U . . .
C103 C 0.2881(8) 0.6970(10) -0.3758(6) 0.052(4) Uani 1 1 d . U . . .
H103 H 0.2843 0.6438 -0.3599 0.063 Uiso 1 1 calc R U . . .
C104 C 0.1560(8) 0.4960(10) -0.2472(5) 0.042(4) Uani 1 1 d . U . . .
H10A H 0.1101 0.5123 -0.2334 0.050 Uiso 1 1 calc R U . . .
H10B H 0.1717 0.4409 -0.2334 0.050 Uiso 1 1 calc R U . . .
C106 C 0.1430(8) 0.5579(10) -0.3274(6) 0.053(4) Uani 1 1 d . U . . .
H106 H 0.1464 0.6136 -0.3140 0.064 Uiso 1 1 calc R U . . .
C107 C 0.1329(9) 0.5508(11) -0.3745(6) 0.058(5) Uani 1 1 d . U . . .
H107 H 0.1279 0.6018 -0.3922 0.070 Uiso 1 1 calc R U . . .
C108 C 0.1298(8) 0.4726(14) -0.3959(6) 0.053(4) Uani 1 1 d . U . . .
C109 C 0.1342(7) 0.3957(11) -0.3679(6) 0.050(4) Uani 1 1 d . U . . .
H109 H 0.1298 0.3401 -0.3812 0.060 Uiso 1 1 calc R U . . .
C110 C 0.1453(7) 0.4051(10) -0.3193(5) 0.040(3) Uani 1 1 d . U . . .
H110 H 0.1507 0.3552 -0.3008 0.048 Uiso 1 1 calc R U . . .
C111 C 0.1190(8) 0.4800(4) -0.4473(2) 0.068(5) Uiso 1 1 d D . . . .
H111 H 0.1229 0.5351 -0.4613 0.081 Uiso 1 1 calc R U . . .
C112 C 0.1037(10) 0.4099(4) -0.4739(3) 0.150(10) Uiso 1 1 d D . . . .
H11A H 0.0996 0.3544 -0.4604 0.180 Uiso 1 1 calc R U . . .
H11B H 0.0972 0.4168 -0.5059 0.180 Uiso 1 1 calc R U . . .
C105 C 0.1481(7) 0.4858(9) -0.2996(5) 0.031(3) Uani 1 1 d . U . . .
C99 C 0.3130(7) 0.8495(11) -0.3754(5) 0.047(4) Uani 1 1 d . U . . .
H99 H 0.3269 0.9004 -0.3597 0.056 Uiso 1 1 calc R U . . .
C98 C 0.3077(7) 0.7728(10) -0.3509(5) 0.036(4) Uani 1 1 d . U . . .
C97 C 0.3241(9) 0.7697(10) -0.2987(5) 0.039(4) Uani 1 1 d . U . . .
C96 C 0.2965(8) 0.7012(10) -0.2704(5) 0.044(4) Uani 1 1 d . U . . .
H96 H 0.2669 0.6587 -0.2839 0.052 Uiso 1 1 calc R U . . .
C95 C 0.3115(8) 0.6956(9) -0.2248(5) 0.033(4) Uani 1 1 d . U . . .
H95 H 0.3462 0.7358 -0.2149 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1467(9) 0.2538(12) -0.5664(6) 0.055(5) Uani 1 1 d . U . . .
H17 H 0.1376 0.2510 -0.5346 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1037(10) 0.2103(10) -0.5974(6) 0.057(4) Uani 1 1 d . U . . .
H16 H 0.0649 0.1773 -0.5866 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1170(8) 0.2146(9) -0.6440(5) 0.045(4) Uani 1 1 d . U . . .
H15 H 0.0866 0.1847 -0.6643 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1743(8) 0.2619(9) -0.6623(5) 0.034(3) Uani 1 1 d . U . . .
C18 C 0.2020(9) 0.3005(11) -0.5830(6) 0.061(5) Uani 1 1 d . U . . .
H18 H 0.2316 0.3297 -0.5618 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1929(9) 0.2702(11) -0.7112(6) 0.044(4) Uani 1 1 d . U . . .
C12 C 0.1552(8) 0.2122(9) -0.7455(5) 0.038(4) Uani 1 1 d . U . . .
H12 H 0.1153 0.1805 -0.7353 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1750(8) 0.2034(9) -0.7889(5) 0.036(4) Uani 1 1 d . U . . .
H11 H 0.2144 0.2377 -0.7973 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2430(10) 0.2321(10) -0.9316(6) 0.058(5) Uani 1 1 d . U . . .
H10 H 0.2778 0.2746 -0.9379 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2177(8) 0.3077(9) -0.6305(5) 0.042(4) Uani 1 1 d . U . . .
H19 H 0.2561 0.3420 -0.6408 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0624(8) -0.0433(10) -0.6827(6) 0.054(4) Uani 1 1 d . U . . .
H26 H 0.1008 -0.0731 -0.6964 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0558(9) -0.0442(10) -0.6358(6) 0.054(4) Uani 1 1 d . U . . .
H25 H 0.0894 -0.0745 -0.6178 0.065 Uiso 1 1 calc R U . . .
C24 C -0.0022(9) 0.0007(10) -0.6138(6) 0.044(4) Uani 1 1 d . U . . .
C23 C -0.0502(8) 0.0452(10) -0.6426(6) 0.053(4) Uani 1 1 d . U . . .
H23 H -0.0883 0.0765 -0.6295 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0418(8) 0.0434(10) -0.6907(6) 0.051(4) Uani 1 1 d . U . . .
H22 H -0.0751 0.0723 -0.7095 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0145(7) 0.0001(8) -0.7107(5) 0.030(4) Uani 1 1 d . U . . .
C20 C 0.0240(8) 0.0017(9) -0.7621(6) 0.041(4) Uani 1 1 d . U . . .
H20A H 0.0439 -0.0540 -0.7726 0.049 Uiso 1 1 calc R U . . .
H20B H -0.0223 0.0102 -0.7772 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4332(8) 0.2029(10) -0.7841(5) 0.042(4) Uani 1 1 d . U . . .
H39 H 0.4675 0.2441 -0.7932 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5161(9) 0.2291(10) -0.9219(5) 0.057(4) Uani 1 1 d . U . . .
H38 H 0.5548 0.2669 -0.9272 0.069 Uiso 1 1 calc R U . . .
C37 C 0.4918(8) 0.2152(10) -0.8787(5) 0.048(4) Uani 1 1 d . U . . .
H37 H 0.5136 0.2453 -0.8541 0.058 Uiso 1 1 calc R U . . .
C49 C 0.2700(7) -0.0113(9) -0.7114(5) 0.032(4) Uani 1 1 d . U . . .
C48 C 0.2779(7) -0.0065(9) -0.7621(5) 0.034(4) Uani 1 1 d . U . . .
H48A H 0.2319 0.0061 -0.7767 0.041 Uiso 1 1 calc R U . . .
H48B H 0.2962 -0.0618 -0.7744 0.041 Uiso 1 1 calc R U . . .
C47 C 0.4378(8) 0.3517(10) -0.6356(5) 0.043(4) Uani 1 1 d . U . . .
H47 H 0.4545 0.4012 -0.6514 0.052 Uiso 1 1 calc R U . . .
C46 C 0.4213(8) 0.3577(12) -0.5870(6) 0.059(5) Uani 1 1 d . U . . .
H46 H 0.4260 0.4115 -0.5717 0.071 Uiso 1 1 calc R U . . .
C45 C 0.3988(9) 0.2853(12) -0.5628(6) 0.059(5) Uani 1 1 d . U . . .
H45 H 0.3871 0.2885 -0.5313 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3941(9) 0.2082(12) -0.5869(6) 0.058(4) Uani 1 1 d . U . . .
H44 H 0.3823 0.1571 -0.5707 0.070 Uiso 1 1 calc R U . . .
C43 C 0.4063(8) 0.2023(10) -0.6356(5) 0.047(4) Uani 1 1 d . U . . .
H43 H 0.3987 0.1495 -0.6512 0.056 Uiso 1 1 calc R U . . .
C42 C 0.4291(7) 0.2743(10) -0.6589(5) 0.036(3) Uani 1 1 d . U . . .
C41 C 0.4461(9) 0.2774(12) -0.7099(6) 0.049(4) Uani 1 1 d . U . . .
C40 C 0.4154(7) 0.2044(9) -0.7397(5) 0.040(4) Uani 1 1 d . U . . .
H40 H 0.3850 0.1620 -0.7271 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5202(7) 0.3877(9) -0.1005(5) 0.040(4) Uani 1 1 d . U . . .
C58 C 0.5465(8) 0.3780(10) -0.0543(5) 0.050(4) Uani 1 1 d . U . . .
H58 H 0.5274 0.4123 -0.0304 0.060 Uiso 1 1 calc R U . . .
C57 C 0.5973(8) 0.3210(11) -0.0453(5) 0.056(4) Uani 1 1 d . U . . .
H57 H 0.6143 0.3155 -0.0149 0.068 Uiso 1 1 calc R U . . .
C56 C 0.2240(10) 0.0009(5) -0.5330(2) 0.125(8) Uiso 1 1 d D . . . .
H56A H 0.2255 0.0602 -0.5411 0.150 Uiso 1 1 calc R U . . .
H56B H 0.2163 -0.0155 -0.5021 0.150 Uiso 1 1 calc R U . . .
C55 C 0.2329(9) -0.0611(5) -0.5658(2) 0.085(6) Uiso 1 1 d D . . . .
H55 H 0.2313 -0.1202 -0.5574 0.102 Uiso 1 1 calc R U . . .
C54 C 0.2640(8) -0.0977(10) -0.6915(6) 0.051(4) Uani 1 1 d . U . . .
H54 H 0.2674 -0.1467 -0.7110 0.061 Uiso 1 1 calc R U . . .
C53 C 0.2537(8) -0.1097(12) -0.6455(6) 0.056(4) Uani 1 1 d . U . . .
H53 H 0.2520 -0.1665 -0.6332 0.067 Uiso 1 1 calc R U . . .
C52 C 0.2454(8) -0.0365(13) -0.6159(6) 0.052(4) Uani 1 1 d . U . . .
C51 C 0.2519(8) 0.0463(11) -0.6337(6) 0.053(4) Uani 1 1 d . U . . .
H51 H 0.2480 0.0948 -0.6141 0.063 Uiso 1 1 calc R U . . .
C50 C 0.2645(8) 0.0587(10) -0.6819(6) 0.048(4) Uani 1 1 d . U . . .
H50 H 0.2690 0.1155 -0.6937 0.057 Uiso 1 1 calc R U . . .
C60 C 0.4634(8) 0.4481(9) -0.1120(5) 0.044(4) Uani 1 1 d . U . . .
H60 H 0.4426 0.4810 -0.0881 0.053 Uiso 1 1 calc R U . . .


_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 C13 1.212(17) . ?
C8 C7 1.3900 . ?
C8 C3 1.3900 . ?
C8 C9 1.449(16) . ?
C7 C6 1.3900 . ?
C7 C11 1.509(15) . ?
C6 O2 1.343(11) . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.387(13) . ?
O8 C62 1.379(14) . ?
O8 C76 1.430(15) . ?
O7 C69 1.208(16) . ?
O6 C90 1.362(14) . ?
O6 C104 1.424(16) . ?
O5 C97 1.264(17) . ?
O4 C34 1.356(15) . ?
O4 C48 1.496(16) . ?
O3 C41 1.151(17) . ?
C1 C10 1.323(19) . ?
C1 C2 1.5400(2) . ?
C1 H1 0.9300 . ?
C9 C10 1.335(19) . ?
C9 H9 0.9300 . ?
O2 C20 1.421(15) . ?
C2 H2 0.9300 . ?
C29 C30 1.37(2) . ?
C29 C38 1.41(2) . ?
C29 H29 0.9300 . ?
C28 C27 1.34000(18) . ?
C28 H28A 0.9300 . ?
C28 H28B 0.9300 . ?
C27 C24 1.605(18) . ?
C27 H27 0.9300 . ?
C36 C31 1.379(19) . ?
C36 C37 1.408(19) . ?
C36 C35 1.466(18) . ?
C35 C34 1.406(17) . ?
C35 C39 1.463(19) . ?
C34 C33 1.387(18) . ?
C33 C32 1.361(18) . ?
C33 H33 0.9300 . ?
C32 C31 1.45(2) . ?
C32 H32 0.9300 . ?
C31 C30 1.406(19) . ?
C30 H30 0.9300 . ?
C69 C68 1.435(19) . ?
C69 C70 1.557(19) . ?
C68 C67 1.348(18) . ?
C68 H68 0.9300 . ?
C67 C63 1.419(18) . ?
C67 H67 0.9300 . ?
C66 C65 1.379(18) . ?
C66 C57 1.39(2) . ?
C66 H66 0.9300 . ?
C65 C64 1.381(19) . ?
C65 H65 0.9300 . ?
C64 C59 1.410(17) . ?
C64 C63 1.469(17) . ?
C63 C62 1.391(16) . ?
C62 C61 1.414(17) . ?
C61 C60 1.315(17) . ?
C61 H61 0.9300 . ?
C79 C78 1.352(17) . ?
C79 C80 1.376(19) . ?
C79 H79 0.9300 . ?
C78 C77 1.387(18) . ?
C78 H78 0.9300 . ?
C77 C82 1.405(19) . ?
C77 C76 1.494(18) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C75 C70 1.401(18) . ?
C75 C74 1.404(18) . ?
C75 H75 0.9300 . ?
C74 C73 1.388(19) . ?
C74 H74 0.9300 . ?
C73 C72 1.38(2) . ?
C73 H73 0.9300 . ?
C72 C71 1.374(18) . ?
C72 H72 0.9300 . ?
C71 C70 1.344(19) . ?
C71 H71 0.9300 . ?
C85 C94 1.31(2) . ?
C85 C86 1.44(2) . ?
C85 H85 0.9300 . ?
C84 C83 1.34000(18) . ?
C84 H84A 0.9300 . ?
C84 H84B 0.9300 . ?
C83 C80 1.456(16) . ?
C83 H83 0.9300 . ?
C82 C81 1.374(19) . ?
C82 H82 0.9300 . ?
C81 C80 1.34(2) . ?
C81 H81 0.9300 . ?
C89 C90 1.374(18) . ?
C89 C88 1.443(18) . ?
C89 C95 1.455(19) . ?
C88 C87 1.41(2) . ?
C88 C93 1.437(19) . ?
C87 C86 1.383(19) . ?
C87 H87 0.9300 . ?
C86 H86 0.9300 . ?
C94 C93 1.390(18) . ?
C94 H94 0.9300 . ?
C93 C92 1.40(2) . ?
C92 C91 1.312(18) . ?
C92 H92 0.9300 . ?
C91 C90 1.443(19) . ?
C91 H91 0.9300 . ?
C100 C99 1.334(19) . ?
C100 C101 1.38(2) . ?
C100 H100 0.9300 . ?
C101 C102 1.38(2) . ?
C101 H101 0.9300 . ?
C102 C103 1.358(18) . ?
C102 H102 0.9300 . ?
C103 C98 1.401(19) . ?
C103 H103 0.9300 . ?
C104 C105 1.518(18) . ?
C104 H10A 0.9700 . ?
C104 H10B 0.9700 . ?
C106 C105 1.357(18) . ?
C106 C107 1.37(2) . ?
C106 H106 0.9300 . ?
C107 C108 1.34(2) . ?
C107 H107 0.9300 . ?
C108 C109 1.42(2) . ?
C108 C111 1.491(17) . ?
C109 C110 1.414(18) . ?
C109 H109 0.9300 . ?
C110 C105 1.349(18) . ?
C110 H110 0.9300 . ?
C111 C112 1.3400(2) . ?
C111 H111 0.9300 . ?
C112 H11A 0.9300 . ?
C112 H11B 0.9300 . ?
C99 C98 1.363(19) . ?
C99 H99 0.9300 . ?
C98 C97 1.53(2) . ?
C97 C96 1.41(2) . ?
C96 C95 1.342(18) . ?
C96 H96 0.9300 . ?
C95 H95 0.9300 . ?
C17 C18 1.33(2) . ?
C17 C16 1.36(2) . ?
C17 H17 0.9300 . ?
C16 C15 1.360(19) . ?
C16 H16 0.9300 . ?
C15 C14 1.385(19) . ?
C15 H15 0.9300 . ?
C14 C19 1.400(19) . ?
C14 C13 1.447(19) . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C13 C12 1.49(2) . ?
C12 C11 1.303(18) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C26 C25 1.35(2) . ?
C26 C21 1.367(19) . ?
C26 H26 0.9300 . ?
C25 C24 1.42(2) . ?
C25 H25 0.9300 . ?
C24 C23 1.39(2) . ?
C23 C22 1.39(2) . ?
C23 H23 0.9300 . ?
C22 C21 1.359(18) . ?
C22 H22 0.9300 . ?
C21 C20 1.483(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C39 C40 1.314(18) . ?
C39 H39 0.9300 . ?
C38 C37 1.337(18) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C49 C50 1.359(19) . ?
C49 C54 1.434(19) . ?
C49 C48 1.464(18) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 C42 1.362(19) . ?
C47 C46 1.43(2) . ?
C47 H47 0.9300 . ?
C46 C45 1.36(2) . ?
C46 H46 0.9300 . ?
C45 C44 1.36(2) . ?
C45 H45 0.9300 . ?
C44 C43 1.416(19) . ?
C44 H44 0.9300 . ?
C43 C42 1.349(18) . ?
C43 H43 0.9300 . ?
C42 C41 1.50(2) . ?
C41 C40 1.51(2) . ?
C40 H40 0.9300 . ?
C59 C58 1.419(18) . ?
C59 C60 1.436(18) . ?
C58 C57 1.305(19) . ?
C58 H58 0.9300 . ?
C57 H57 0.9300 . ?
C56 C55 1.3400(2) . ?
C56 H56A 0.9300 . ?
C56 H56B 0.9300 . ?
C55 C52 1.503(16) . ?
C55 H55 0.9300 . ?
C54 C53 1.35(2) . ?
C54 H54 0.9300 . ?
C53 C52 1.41(2) . ?
C53 H53 0.9300 . ?
C52 C51 1.36(2) . ?
C51 C50 1.415(19) . ?
C51 H51 0.9300 . ?
C50 H50 0.9300 . ?
C60 H60 0.9300 . ?

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
C7 C8 C3 120.0 . . ?
C7 C8 C9 124.2(8) . . ?
C3 C8 C9 115.8(8) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C11 120.3(8) . . ?
C6 C7 C11 119.6(8) . . ?
O2 C6 C7 119.6(7) . . ?
O2 C6 C5 120.4(7) . . ?
C7 C6 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 116.4(7) . . ?
C2 C3 C8 123.5(7) . . ?
C4 C3 C8 120.0 . . ?
C62 O8 C76 118.3(9) . . ?
C90 O6 C104 119.4(10) . . ?
C34 O4 C48 118.4(10) . . ?
C10 C1 C2 114.5(12) . . ?
C10 C1 H1 122.8 . . ?
C2 C1 H1 122.8 . . ?
C10 C9 C8 120.9(14) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C6 O2 C20 121.4(10) . . ?
C3 C2 C1 118.0(10) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C30 C29 C38 120.1(15) . . ?
C30 C29 H29 119.9 . . ?
C38 C29 H29 119.9 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
C28 C27 C24 112.5(9) . . ?
C28 C27 H27 123.7 . . ?
C24 C27 H27 123.7 . . ?
C31 C36 C37 117.3(13) . . ?
C31 C36 C35 120.0(13) . . ?
C37 C36 C35 122.6(13) . . ?
C34 C35 C39 124.8(13) . . ?
C34 C35 C36 116.7(12) . . ?
C39 C35 C36 118.4(12) . . ?
O4 C34 C33 121.7(12) . . ?
O4 C34 C35 115.9(12) . . ?
C33 C34 C35 122.4(12) . . ?
C32 C33 C34 120.9(14) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C32 C31 119.7(14) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C36 C31 C30 120.8(15) . . ?
C36 C31 C32 120.0(13) . . ?
C30 C31 C32 119.2(14) . . ?
C29 C30 C31 119.5(15) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
O7 C69 C68 125.9(14) . . ?
O7 C69 C70 115.3(12) . . ?
C68 C69 C70 118.6(13) . . ?
C67 C68 C69 121.2(14) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C67 C63 130.6(14) . . ?
C68 C67 H67 114.7 . . ?
C63 C67 H67 114.7 . . ?
C65 C66 C57 120.0(15) . . ?
C65 C66 H66 120.0 . . ?
C57 C66 H66 120.0 . . ?
C66 C65 C64 120.7(14) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C64 C59 117.7(12) . . ?
C65 C64 C63 122.0(12) . . ?
C59 C64 C63 120.2(12) . . ?
C62 C63 C67 124.0(12) . . ?
C62 C63 C64 116.6(11) . . ?
C67 C63 C64 119.5(12) . . ?
O8 C62 C63 115.8(10) . . ?
O8 C62 C61 121.7(11) . . ?
C63 C62 C61 122.5(11) . . ?
C60 C61 C62 120.0(13) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C78 C79 C80 121.9(14) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C79 C78 C77 120.7(13) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C77 C82 116.7(13) . . ?
C78 C77 C76 123.5(13) . . ?
C82 C77 C76 119.8(13) . . ?
O8 C76 C77 104.6(10) . . ?
O8 C76 H76A 110.8 . . ?
C77 C76 H76A 110.8 . . ?
O8 C76 H76B 110.8 . . ?
C77 C76 H76B 110.8 . . ?
H76A C76 H76B 108.9 . . ?
C70 C75 C74 120.4(13) . . ?
C70 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C73 C74 C75 117.6(14) . . ?
C73 C74 H74 121.2 . . ?
C75 C74 H74 121.2 . . ?
C72 C73 C74 122.0(14) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 H73 119.0 . . ?
C71 C72 C73 118.1(14) . . ?
C71 C72 H72 121.0 . . ?
C73 C72 H72 121.0 . . ?
C70 C71 C72 122.8(15) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C71 C70 C75 119.1(13) . . ?
C71 C70 C69 120.3(13) . . ?
C75 C70 C69 120.5(12) . . ?
C94 C85 C86 121.7(15) . . ?
C94 C85 H85 119.2 . . ?
C86 C85 H85 119.2 . . ?
C83 C84 H84A 120.0 . . ?
C83 C84 H84B 120.0 . . ?
H84A C84 H84B 120.0 . . ?
C84 C83 C80 129.4(9) . . ?
C84 C83 H83 115.3 . . ?
C80 C83 H83 115.3 . . ?
C81 C82 C77 120.8(14) . . ?
C81 C82 H82 119.6 . . ?
C77 C82 H82 119.6 . . ?
C80 C81 C82 121.1(14) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C81 C80 C79 118.6(13) . . ?
C81 C80 C83 120.3(13) . . ?
C79 C80 C83 121.1(13) . . ?
C90 C89 C88 118.5(12) . . ?
C90 C89 C95 123.1(12) . . ?
C88 C89 C95 118.2(12) . . ?
C87 C88 C93 116.2(12) . . ?
C87 C88 C89 123.7(14) . . ?
C93 C88 C89 120.0(12) . . ?
C86 C87 C88 121.9(15) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C87 C86 C85 118.1(15) . . ?
C87 C86 H86 121.0 . . ?
C85 C86 H86 121.0 . . ?
C85 C94 C93 120.8(16) . . ?
C85 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C94 C93 C92 122.1(14) . . ?
C94 C93 C88 121.2(14) . . ?
C92 C93 C88 116.7(11) . . ?
C91 C92 C93 124.8(14) . . ?
C91 C92 H92 117.6 . . ?
C93 C92 H92 117.6 . . ?
C92 C91 C90 119.3(14) . . ?
C92 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
O6 C90 C89 117.8(12) . . ?
O6 C90 C91 121.5(12) . . ?
C89 C90 C91 120.7(12) . . ?
C99 C100 C101 119.0(16) . . ?
C99 C100 H100 120.5 . . ?
C101 C100 H100 120.5 . . ?
C102 C101 C100 121.4(15) . . ?
C102 C101 H101 119.3 . . ?
C100 C101 H101 119.3 . . ?
C103 C102 C101 117.5(16) . . ?
C103 C102 H102 121.3 . . ?
C101 C102 H102 121.3 . . ?
C102 C103 C98 122.2(15) . . ?
C102 C103 H103 118.9 . . ?
C98 C103 H103 118.9 . . ?
O6 C104 C105 108.0(11) . . ?
O6 C104 H10A 110.1 . . ?
C105 C104 H10A 110.1 . . ?
O6 C104 H10B 110.1 . . ?
C105 C104 H10B 110.1 . . ?
H10A C104 H10B 108.4 . . ?
C105 C106 C107 121.7(15) . . ?
C105 C106 H106 119.2 . . ?
C107 C106 H106 119.2 . . ?
C108 C107 C106 121.9(16) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
C107 C108 C109 118.0(14) . . ?
C107 C108 C111 113.0(15) . . ?
C109 C108 C111 129.0(16) . . ?
C110 C109 C108 118.8(15) . . ?
C110 C109 H109 120.6 . . ?
C108 C109 H109 120.6 . . ?
C105 C110 C109 120.6(14) . . ?
C105 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C112 C111 C108 122.1(10) . . ?
C112 C111 H111 118.9 . . ?
C108 C111 H111 118.9 . . ?
C111 C112 H11A 120.0 . . ?
C111 C112 H11B 120.0 . . ?
H11A C112 H11B 120.0 . . ?
C110 C105 C106 118.9(14) . . ?
C110 C105 C104 120.8(13) . . ?
C106 C105 C104 120.3(13) . . ?
C100 C99 C98 122.7(17) . . ?
C100 C99 H99 118.7 . . ?
C98 C99 H99 118.7 . . ?
C99 C98 C103 117.2(14) . . ?
C99 C98 C97 121.1(14) . . ?
C103 C98 C97 121.7(14) . . ?
O5 C97 C96 124.5(14) . . ?
O5 C97 C98 114.7(13) . . ?
C96 C97 C98 120.8(14) . . ?
C95 C96 C97 122.0(14) . . ?
C95 C96 H96 119.0 . . ?
C97 C96 H96 119.0 . . ?
C96 C95 C89 132.9(14) . . ?
C96 C95 H95 113.6 . . ?
C89 C95 H95 113.6 . . ?
C18 C17 C16 118.4(15) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C15 C16 C17 120.7(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C15 C14 122.5(15) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C14 C19 116.8(13) . . ?
C15 C14 C13 126.4(14) . . ?
C19 C14 C13 116.7(14) . . ?
C17 C18 C19 123.2(15) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
O1 C13 C14 125.5(15) . . ?
O1 C13 C12 116.1(14) . . ?
C14 C13 C12 118.4(14) . . ?
C11 C12 C13 123.9(14) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C11 C7 131.5(12) . . ?
C12 C11 H11 114.2 . . ?
C7 C11 H11 114.2 . . ?
C1 C10 C9 127.2(15) . . ?
C1 C10 H10 116.4 . . ?
C9 C10 H10 116.4 . . ?
C18 C19 C14 118.5(14) . . ?
C18 C19 H19 120.8 . . ?
C14 C19 H19 120.8 . . ?
C25 C26 C21 122.1(15) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C26 C25 C24 120.4(15) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C23 C24 C25 116.9(15) . . ?
C23 C24 C27 113.3(13) . . ?
C25 C24 C27 129.7(14) . . ?
C22 C23 C24 120.7(14) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C21 C22 C23 120.9(14) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C21 C26 118.9(14) . . ?
C22 C21 C20 120.2(14) . . ?
C26 C21 C20 120.9(14) . . ?
O2 C20 C21 109.0(11) . . ?
O2 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
O2 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C40 C39 C35 128.9(15) . . ?
C40 C39 H39 115.6 . . ?
C35 C39 H39 115.6 . . ?
C37 C38 C29 119.1(16) . . ?
C37 C38 H38 120.4 . . ?
C29 C38 H38 120.4 . . ?
C38 C37 C36 123.0(15) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C50 C49 C54 117.6(13) . . ?
C50 C49 C48 125.8(13) . . ?
C54 C49 C48 116.5(13) . . ?
C49 C48 O4 105.7(11) . . ?
C49 C48 H48A 110.6 . . ?
O4 C48 H48A 110.6 . . ?
C49 C48 H48B 110.6 . . ?
O4 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C42 C47 C46 120.5(14) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C45 C46 C47 120.6(16) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C44 C45 C46 117.1(16) . . ?
C44 C45 H45 121.5 . . ?
C46 C45 H45 121.5 . . ?
C45 C44 C43 122.9(16) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C42 C43 C44 119.2(15) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C42 C47 119.5(13) . . ?
C43 C42 C41 125.2(14) . . ?
C47 C42 C41 115.3(14) . . ?
O3 C41 C42 123.3(15) . . ?
O3 C41 C40 120.0(15) . . ?
C42 C41 C40 116.8(15) . . ?
C39 C40 C41 117.8(14) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C64 C59 C58 120.1(13) . . ?
C64 C59 C60 117.7(11) . . ?
C58 C59 C60 122.1(12) . . ?
C57 C58 C59 120.1(13) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C57 C66 121.3(14) . . ?
C58 C57 H57 119.3 . . ?
C66 C57 H57 119.3 . . ?
C55 C56 H56A 120.0 . . ?
C55 C56 H56B 120.0 . . ?
H56A C56 H56B 120.0 . . ?
C56 C55 C52 121.1(10) . . ?
C56 C55 H55 119.5 . . ?
C52 C55 H55 119.5 . . ?
C53 C54 C49 121.5(16) . . ?
C53 C54 H54 119.2 . . ?
C49 C54 H54 119.2 . . ?
C54 C53 C52 120.0(16) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C51 C52 C53 119.6(14) . . ?
C51 C52 C55 126.9(16) . . ?
C53 C52 C55 113.4(14) . . ?
C52 C51 C50 120.2(15) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C49 C50 C51 121.0(15) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C61 C60 C59 122.9(12) . . ?
C61 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C8 C7 C6 0.0 . . . . ?
C9 C8 C7 C6 178.1(11) . . . . ?
C3 C8 C7 C11 -178.7(9) . . . . ?
C9 C8 C7 C11 -0.6(13) . . . . ?
C8 C7 C6 O2 177.5(10) . . . . ?
C11 C7 C6 O2 -3.8(11) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C11 C7 C6 C5 178.7(9) . . . . ?
O2 C6 C5 C4 -177.5(10) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 -177.7(8) . . . . ?
C5 C4 C3 C8 0.0 . . . . ?
C7 C8 C3 C2 177.5(9) . . . . ?
C9 C8 C3 C2 -0.7(11) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
C9 C8 C3 C4 -178.2(11) . . . . ?
C7 C8 C9 C10 -179.8(12) . . . . ?
C3 C8 C9 C10 -1.7(19) . . . . ?
C7 C6 O2 C20 -172.6(10) . . . . ?
C5 C6 O2 C20 4.9(15) . . . . ?
C4 C3 C2 C1 -178.9(6) . . . . ?
C8 C3 C2 C1 3.5(11) . . . . ?
C10 C1 C2 C3 -4.0(13) . . . . ?
C31 C36 C35 C34 5.8(19) . . . . ?
C37 C36 C35 C34 -176.1(12) . . . . ?
C31 C36 C35 C39 -171.8(12) . . . . ?
C37 C36 C35 C39 6(2) . . . . ?
C48 O4 C34 C33 3.9(17) . . . . ?
C48 O4 C34 C35 -174.7(10) . . . . ?
C39 C35 C34 O4 -7.3(18) . . . . ?
C36 C35 C34 O4 175.2(11) . . . . ?
C39 C35 C34 C33 174.1(13) . . . . ?
C36 C35 C34 C33 -3.4(18) . . . . ?
O4 C34 C33 C32 -178.7(12) . . . . ?
C35 C34 C33 C32 0(2) . . . . ?
C34 C33 C32 C31 1(2) . . . . ?
C37 C36 C31 C30 -2(2) . . . . ?
C35 C36 C31 C30 176.6(13) . . . . ?
C37 C36 C31 C32 177.0(12) . . . . ?
C35 C36 C31 C32 -5(2) . . . . ?
C33 C32 C31 C36 1(2) . . . . ?
C33 C32 C31 C30 179.8(13) . . . . ?
C38 C29 C30 C31 4(2) . . . . ?
C36 C31 C30 C29 -1(2) . . . . ?
C32 C31 C30 C29 -179.5(13) . . . . ?
O7 C69 C68 C67 4(2) . . . . ?
C70 C69 C68 C67 -169.6(12) . . . . ?
C69 C68 C67 C63 -178.7(14) . . . . ?
C57 C66 C65 C64 -3(2) . . . . ?
C66 C65 C64 C59 4(2) . . . . ?
C66 C65 C64 C63 178.6(13) . . . . ?
C68 C67 C63 C62 -10(2) . . . . ?
C68 C67 C63 C64 169.3(14) . . . . ?
C65 C64 C63 C62 -177.6(12) . . . . ?
C59 C64 C63 C62 -2.8(18) . . . . ?
C65 C64 C63 C67 3.1(19) . . . . ?
C59 C64 C63 C67 177.9(12) . . . . ?
C76 O8 C62 C63 -170.6(11) . . . . ?
C76 O8 C62 C61 10.2(17) . . . . ?
C67 C63 C62 O8 -0.6(18) . . . . ?
C64 C63 C62 O8 -179.9(10) . . . . ?
C67 C63 C62 C61 178.5(13) . . . . ?
C64 C63 C62 C61 -0.7(18) . . . . ?
O8 C62 C61 C60 -178.7(12) . . . . ?
C63 C62 C61 C60 2.2(19) . . . . ?
C80 C79 C78 C77 1(2) . . . . ?
C79 C78 C77 C82 1(2) . . . . ?
C79 C78 C77 C76 179.3(13) . . . . ?
C62 O8 C76 C77 173.6(10) . . . . ?
C78 C77 C76 O8 94.6(15) . . . . ?
C82 C77 C76 O8 -87.2(15) . . . . ?
C70 C75 C74 C73 0(2) . . . . ?
C75 C74 C73 C72 0(2) . . . . ?
C74 C73 C72 C71 2(2) . . . . ?
C73 C72 C71 C70 -2(3) . . . . ?
C72 C71 C70 C75 1(2) . . . . ?
C72 C71 C70 C69 179.8(15) . . . . ?
C74 C75 C70 C71 0(2) . . . . ?
C74 C75 C70 C69 -178.6(12) . . . . ?
O7 C69 C70 C71 -2(2) . . . . ?
C68 C69 C70 C71 171.9(14) . . . . ?
O7 C69 C70 C75 175.8(13) . . . . ?
C68 C69 C70 C75 -9.8(19) . . . . ?
C78 C77 C82 C81 -3(2) . . . . ?
C76 C77 C82 C81 179.0(13) . . . . ?
C77 C82 C81 C80 2(2) . . . . ?
C82 C81 C80 C79 1(2) . . . . ?
C82 C81 C80 C83 178.1(13) . . . . ?
C78 C79 C80 C81 -2(2) . . . . ?
C78 C79 C80 C83 -179.7(12) . . . . ?
C84 C83 C80 C81 -179.6(12) . . . . ?
C84 C83 C80 C79 -2.2(19) . . . . ?
C90 C89 C88 C87 175.7(13) . . . . ?
C95 C89 C88 C87 -9(2) . . . . ?
C90 C89 C88 C93 -1(2) . . . . ?
C95 C89 C88 C93 174.5(12) . . . . ?
C93 C88 C87 C86 -3(2) . . . . ?
C89 C88 C87 C86 -179.4(14) . . . . ?
C88 C87 C86 C85 3(2) . . . . ?
C94 C85 C86 C87 -2(2) . . . . ?
C86 C85 C94 C93 2(3) . . . . ?
C85 C94 C93 C92 176.4(15) . . . . ?
C85 C94 C93 C88 -3(2) . . . . ?
C87 C88 C93 C94 3(2) . . . . ?
C89 C88 C93 C94 179.5(14) . . . . ?
C87 C88 C93 C92 -176.3(13) . . . . ?
C89 C88 C93 C92 0(2) . . . . ?
C94 C93 C92 C91 -178.9(15) . . . . ?
C88 C93 C92 C91 0(2) . . . . ?
C93 C92 C91 C90 0(2) . . . . ?
C104 O6 C90 C89 176.1(12) . . . . ?
C104 O6 C90 C91 -2.4(19) . . . . ?
C88 C89 C90 O6 -178.0(11) . . . . ?
C95 C89 C90 O6 7(2) . . . . ?
C88 C89 C90 C91 0(2) . . . . ?
C95 C89 C90 C91 -174.4(12) . . . . ?
C92 C91 C90 O6 178.5(13) . . . . ?
C92 C91 C90 C89 0(2) . . . . ?
C99 C100 C101 C102 0(2) . . . . ?
C100 C101 C102 C103 1(2) . . . . ?
C101 C102 C103 C98 -1(2) . . . . ?
C90 O6 C104 C105 -172.5(11) . . . . ?
C105 C106 C107 C108 -2(3) . . . . ?
C106 C107 C108 C109 3(2) . . . . ?
C106 C107 C108 C111 -179.7(14) . . . . ?
C107 C108 C109 C110 -3(2) . . . . ?
C111 C108 C109 C110 179.6(14) . . . . ?
C108 C109 C110 C105 3.3(19) . . . . ?
C107 C108 C111 C112 -169.7(16) . . . . ?
C109 C108 C111 C112 7(3) . . . . ?
C109 C110 C105 C106 -2.7(19) . . . . ?
C109 C110 C105 C104 176.7(12) . . . . ?
C107 C106 C105 C110 2(2) . . . . ?
C107 C106 C105 C104 -177.3(14) . . . . ?
O6 C104 C105 C110 136.0(13) . . . . ?
O6 C104 C105 C106 -44.6(18) . . . . ?
C101 C100 C99 C98 -1(2) . . . . ?
C100 C99 C98 C103 1(2) . . . . ?
C100 C99 C98 C97 179.9(13) . . . . ?
C102 C103 C98 C99 0(2) . . . . ?
C102 C103 C98 C97 -178.9(15) . . . . ?
C99 C98 C97 O5 -21(2) . . . . ?
C103 C98 C97 O5 157.2(14) . . . . ?
C99 C98 C97 C96 158.6(14) . . . . ?
C103 C98 C97 C96 -23(2) . . . . ?
O5 C97 C96 C95 -2(3) . . . . ?
C98 C97 C96 C95 178.2(13) . . . . ?
C97 C96 C95 C89 172.1(14) . . . . ?
C90 C89 C95 C96 -3(2) . . . . ?
C88 C89 C95 C96 -177.6(15) . . . . ?
C18 C17 C16 C15 0(3) . . . . ?
C17 C16 C15 C14 1(3) . . . . ?
C16 C15 C14 C19 -2(2) . . . . ?
C16 C15 C14 C13 179.8(15) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C15 C14 C13 O1 172.2(16) . . . . ?
C19 C14 C13 O1 -6(3) . . . . ?
C15 C14 C13 C12 -10(2) . . . . ?
C19 C14 C13 C12 171.0(13) . . . . ?
O1 C13 C12 C11 9(2) . . . . ?
C14 C13 C12 C11 -168.6(14) . . . . ?
C13 C12 C11 C7 178.5(13) . . . . ?
C8 C7 C11 C12 170.4(13) . . . . ?
C6 C7 C11 C12 -8.2(19) . . . . ?
C2 C1 C10 C9 2(2) . . . . ?
C8 C9 C10 C1 1(3) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
C15 C14 C19 C18 2(2) . . . . ?
C13 C14 C19 C18 -179.3(14) . . . . ?
C21 C26 C25 C24 0(2) . . . . ?
C26 C25 C24 C23 -1(2) . . . . ?
C26 C25 C24 C27 -179.4(13) . . . . ?
C28 C27 C24 C23 169.0(12) . . . . ?
C28 C27 C24 C25 -12.1(19) . . . . ?
C25 C24 C23 C22 1(2) . . . . ?
C27 C24 C23 C22 -179.6(13) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C23 C22 C21 C26 1(2) . . . . ?
C23 C22 C21 C20 -177.8(13) . . . . ?
C25 C26 C21 C22 0(2) . . . . ?
C25 C26 C21 C20 178.6(14) . . . . ?
C6 O2 C20 C21 176.4(11) . . . . ?
C22 C21 C20 O2 93.7(15) . . . . ?
C26 C21 C20 O2 -85.2(16) . . . . ?
C34 C35 C39 C40 3(2) . . . . ?
C36 C35 C39 C40 179.9(14) . . . . ?
C30 C29 C38 C37 -4(2) . . . . ?
C29 C38 C37 C36 2(2) . . . . ?
C31 C36 C37 C38 1(2) . . . . ?
C35 C36 C37 C38 -177.0(14) . . . . ?
C50 C49 C48 O4 41.8(18) . . . . ?
C54 C49 C48 O4 -141.5(11) . . . . ?
C34 O4 C48 C49 174.8(10) . . . . ?
C42 C47 C46 C45 2(2) . . . . ?
C47 C46 C45 C44 1(2) . . . . ?
C46 C45 C44 C43 -5(2) . . . . ?
C45 C44 C43 C42 5(2) . . . . ?
C44 C43 C42 C47 -2(2) . . . . ?
C44 C43 C42 C41 178.2(14) . . . . ?
C46 C47 C42 C43 -1(2) . . . . ?
C46 C47 C42 C41 178.3(13) . . . . ?
C43 C42 C41 O3 -160.5(17) . . . . ?
C47 C42 C41 O3 20(2) . . . . ?
C43 C42 C41 C40 19(2) . . . . ?
C47 C42 C41 C40 -160.9(13) . . . . ?
C35 C39 C40 C41 -173.8(13) . . . . ?
O3 C41 C40 C39 3(2) . . . . ?
C42 C41 C40 C39 -176.1(12) . . . . ?
C65 C64 C59 C58 -2(2) . . . . ?
C63 C64 C59 C58 -177.3(12) . . . . ?
C65 C64 C59 C60 179.8(13) . . . . ?
C63 C64 C59 C60 4.7(18) . . . . ?
C64 C59 C58 C57 1(2) . . . . ?
C60 C59 C58 C57 178.6(14) . . . . ?
C59 C58 C57 C66 0(2) . . . . ?
C65 C66 C57 C58 2(3) . . . . ?
C50 C49 C54 C53 0(2) . . . . ?
C48 C49 C54 C53 -177.3(13) . . . . ?
C49 C54 C53 C52 3(2) . . . . ?
C54 C53 C52 C51 -4(2) . . . . ?
C54 C53 C52 C55 178.9(13) . . . . ?
C56 C55 C52 C51 3(3) . . . . ?
C56 C55 C52 C53 179.9(16) . . . . ?
C53 C52 C51 C50 2(2) . . . . ?
C55 C52 C51 C50 179.2(14) . . . . ?
C54 C49 C50 C51 -1(2) . . . . ?
C48 C49 C50 C51 175.4(13) . . . . ?
C52 C51 C50 C49 0(2) . . . . ?
C62 C61 C60 C59 0(2) . . . . ?
C64 C59 C60 C61 -3(2) . . . . ?
C58 C59 C60 C61 178.7(14) . . . . ?

_refine_diff_density_max         0.636
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.072


# start Validation Reply Form
_vrf_THETM01_a_a                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550            
RESPONSE: This structure determination was kind of extreme. The resolution 
achieved in data collection is at the utmost 0.99 A and thus close to the 
limit of what is possible to refine. 
;
