# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_11_16_001_ADPB
_database_code_depnum_ccdc_archive 'CCDC 2467541'
loop_
_audit_author_name
_audit_author_address
'Yvonne Wagenhaeuser'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-08-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_11_16_001_ADPB      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.905 Why?
RESPONSE: Low completeness for triclinic (P-1) structure, due to the 
single axis rotation measurement setup at the P11 beamline at DESY.
;
_vrf_PLAT026_11_16_001_ADPB      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check
RESPONSE: Weak diffraction intensity from the small-sized crystals formed by 
the compound.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H58 O4'
_chemical_formula_sum            'C70 H58 O4'
_chemical_formula_weight         963.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.3540(15)
_cell_length_b                   10.735(2)
_cell_length_c                   16.703(3)
_cell_angle_alpha                74.67(3)
_cell_angle_beta                 88.99(3)
_cell_angle_gamma                81.94(3)
_cell_volume                     1258.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2120
_cell_measurement_theta_min      1.103
_cell_measurement_theta_max      27.976

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             510
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   1.000
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61991
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24030
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.103
_diffrn_reflns_theta_max         27.976
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.658
_diffrn_measured_fraction_theta_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.658
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.658
_diffrn_reflns_point_group_measured_fraction_full 0.905
_reflns_number_total             6018
_reflns_number_gt                2068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1592P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6018
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.3167
_refine_ls_wR_factor_gt          0.2288
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_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
C1_1 C 0.5035(6) 1.1271(4) 0.4420(3) 0.0626(12) Uani 1 1 d . . . . .
C2_1 C 0.6329(6) 1.0779(4) 0.5055(3) 0.0658(12) Uani 1 1 d . . . . .
H2_1 H 0.726638 1.128315 0.510157 0.079 Uiso 1 1 calc R U . . .
C3_1 C 0.6319(6) 0.9548(4) 0.5643(3) 0.0622(12) Uani 1 1 d . . . . .
C4_1 C 0.7562(6) 0.9200(4) 0.6317(3) 0.0645(12) Uani 1 1 d . . . . .
H4_1 H 0.845497 0.975222 0.633419 0.077 Uiso 1 1 calc R U . . .
C5_1 C 0.7540(6) 0.8089(4) 0.6957(3) 0.0616(11) Uani 1 1 d . . . . .
C6_1 C 0.8744(6) 0.7798(4) 0.7682(3) 0.0625(11) Uani 1 1 d . . . . .
C7_1 C 0.8652(6) 0.6714(4) 0.8307(3) 0.0673(12) Uani 1 1 d . . . . .
H7_1 H 0.947009 0.652401 0.877134 0.081 Uiso 1 1 calc R U . . .
C8_1 C 0.7342(6) 0.5834(4) 0.8288(3) 0.0675(12) Uani 1 1 d . . . . .
C9_1 C 0.6169(6) 0.6102(4) 0.7593(3) 0.0629(12) Uani 1 1 d . . . . .
C10_1 C 0.6222(6) 0.7215(4) 0.6910(3) 0.0595(11) Uani 1 1 d . . . . .
C11_1 C 0.5030(6) 0.7478(4) 0.6220(3) 0.0607(11) Uani 1 1 d . . . . .
C12_1 C 0.3813(6) 0.6518(4) 0.6186(3) 0.0622(12) Uani 1 1 d . . . . .
C13_1 C 0.3781(6) 0.5475(4) 0.6874(3) 0.0664(12) Uani 1 1 d . . . . .
H13_1 H 0.296704 0.486800 0.685704 0.080 Uiso 1 1 calc R U . . .
C14_1 C 0.4850(6) 0.5244(4) 0.7591(3) 0.0630(12) Uani 1 1 d . . . . .
C15_1 C 0.4792(6) 0.4163(4) 0.8291(3) 0.0651(12) Uani 1 1 d . . . . .
H15_1 H 0.391832 0.359253 0.828397 0.078 Uiso 1 1 calc R U . . .
C16_1 C 0.5903(7) 0.3899(4) 0.8966(3) 0.0664(12) Uani 1 1 d . . . . .
C17_1 C 0.7240(6) 0.4740(4) 0.8960(3) 0.0733(13) Uani 1 1 d . . . . .
H17_1 H 0.807461 0.455873 0.941772 0.088 Uiso 1 1 calc R U . . .
C1_2 C 0.5795(7) 0.2719(4) 0.9726(3) 0.0723(13) Uani 1 1 d . . . . .
C2_2 C 0.6518(7) 0.2934(5) 1.0514(3) 0.0793(14) Uani 1 1 d . . . . .
H2A_2 H 0.586743 0.374653 1.060296 0.119 Uiso 1 1 calc R U . . .
H2B_2 H 0.783523 0.299340 1.046407 0.119 Uiso 1 1 calc R U . . .
H2C_2 H 0.632100 0.220208 1.098600 0.119 Uiso 1 1 calc R U . . .
C3_2 C 0.3791(7) 0.2469(6) 0.9857(3) 0.0961(18) Uani 1 1 d . . . . .
H3A_2 H 0.335500 0.221397 0.938017 0.144 Uiso 1 1 calc R U . . .
H3B_2 H 0.302591 0.326702 0.990915 0.144 Uiso 1 1 calc R U . . .
H3C_2 H 0.371426 0.176806 1.036357 0.144 Uiso 1 1 calc R U . . .
C4_2 C 0.6918(9) 0.1526(5) 0.9530(4) 0.0971(18) Uani 1 1 d . . . . .
H4A_2 H 0.640712 0.137972 0.903051 0.146 Uiso 1 1 calc R U . . .
H4B_2 H 0.686830 0.075759 0.999871 0.146 Uiso 1 1 calc R U . . .
H4C_2 H 0.819726 0.167835 0.943678 0.146 Uiso 1 1 calc R U . . .
C1_3 C 0.2667(6) 0.6568(4) 0.5457(3) 0.0646(12) Uani 1 1 d . . . . .
C2_3 C 0.0745(6) 0.6749(4) 0.5491(3) 0.0688(13) Uani 1 1 d . . . . .
H2_3 H 0.017251 0.684802 0.598909 0.083 Uiso 1 1 calc R U . . .
C3_3 C -0.0333(7) 0.6785(4) 0.4814(3) 0.0679(12) Uani 1 1 d . . . . .
H3_3 H -0.163296 0.695009 0.483863 0.082 Uiso 1 1 calc R U . . .
C4_3 C 0.0491(7) 0.6579(4) 0.4100(3) 0.0671(12) Uani 1 1 d . . . . .
C5_3 C 0.2394(6) 0.6357(4) 0.4064(3) 0.0641(12) Uani 1 1 d . . . . .
H5_3 H 0.296788 0.619987 0.357865 0.077 Uiso 1 1 calc R U . . .
C6_3 C 0.3436(6) 0.6367(4) 0.4733(3) 0.0653(12) Uani 1 1 d . . . . .
H6_3 H 0.473654 0.622933 0.469844 0.078 Uiso 1 1 calc R U . . .
C7_3 C 0.0161(7) 0.6436(5) 0.2702(3) 0.0816(15) Uani 1 1 d . . . . .
H7A_3 H -0.078978 0.657765 0.227146 0.122 Uiso 1 1 calc R U . . .
H7B_3 H 0.079681 0.554065 0.281377 0.122 Uiso 1 1 calc R U . . .
H7C_3 H 0.104628 0.704996 0.251240 0.122 Uiso 1 1 calc R U . . .
O1_3 O -0.0671(4) 0.6643(3) 0.3447(2) 0.0759(10) Uani 1 1 d . . . . .
C1_4 C 1.0056(6) 0.8722(4) 0.7727(3) 0.0638(12) Uani 1 1 d . . . . .
C2_4 C 0.9829(6) 0.9421(4) 0.8323(3) 0.0697(13) Uani 1 1 d . . . . .
H2_4 H 0.884574 0.931004 0.870069 0.084 Uiso 1 1 calc R U . . .
C3_4 C 1.1055(6) 1.0288(4) 0.8364(3) 0.0707(13) Uani 1 1 d . . . . .
H3_4 H 1.090104 1.076715 0.877024 0.085 Uiso 1 1 calc R U . . .
C4_4 C 1.2471(6) 1.0450(4) 0.7825(3) 0.0670(12) Uani 1 1 d . . . . .
C5_4 C 1.2716(6) 0.9775(4) 0.7231(3) 0.0690(13) Uani 1 1 d . . . . .
H5_4 H 1.370087 0.988984 0.685432 0.083 Uiso 1 1 calc R U . . .
C6_4 C 1.1478(6) 0.8911(4) 0.7192(3) 0.0687(13) Uani 1 1 d . . . . .
H6_4 H 1.163341 0.844233 0.678100 0.082 Uiso 1 1 calc R U . . .
C7_4 C 1.5002(7) 1.1584(5) 0.7314(3) 0.0819(15) Uani 1 1 d . . . . .
H7A_4 H 1.582064 1.077216 0.733558 0.123 Uiso 1 1 calc R U . . .
H7B_4 H 1.571004 1.222277 0.743560 0.123 Uiso 1 1 calc R U . . .
H7C_4 H 1.443668 1.193206 0.675802 0.123 Uiso 1 1 calc R U . . .
O1_4 O 1.3597(4) 1.1329(3) 0.7915(2) 0.0743(9) 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
C1_1 C2_1 1.382(6) . ?
C1_1 C3_1 1.440(5) 2_676 ?
C1_1 C11_1 1.474(6) 2_676 ?
C2_1 C3_1 1.424(6) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.400(6) . ?
C4_1 C5_1 1.376(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.453(6) . ?
C5_1 C10_1 1.457(5) . ?
C6_1 C7_1 1.351(6) . ?
C6_1 C1_4 1.493(5) . ?
C7_1 C8_1 1.447(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.401(6) . ?
C8_1 C17_1 1.404(6) . ?
C9_1 C10_1 1.422(6) . ?
C9_1 C14_1 1.429(5) . ?
C10_1 C11_1 1.405(6) . ?
C11_1 C12_1 1.469(5) . ?
C12_1 C13_1 1.378(6) . ?
C12_1 C1_3 1.478(6) . ?
C13_1 C14_1 1.391(6) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.418(6) . ?
C15_1 C16_1 1.349(6) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.423(6) . ?
C16_1 C1_2 1.548(6) . ?
C17_1 H17_1 0.9500 . ?
C1_2 C2_2 1.512(7) . ?
C1_2 C4_2 1.531(7) . ?
C1_2 C3_2 1.536(6) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C6_3 1.382(6) . ?
C1_3 C2_3 1.402(6) . ?
C2_3 C3_3 1.381(6) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.384(6) . ?
C3_3 H3_3 0.9500 . ?
C4_3 O1_3 1.379(6) . ?
C4_3 C5_3 1.390(6) . ?
C5_3 C6_3 1.370(6) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 O1_3 1.432(6) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C1_4 C6_4 1.365(6) . ?
C1_4 C2_4 1.393(6) . ?
C2_4 C3_4 1.398(6) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.364(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.372(7) . ?
C4_4 O1_4 1.378(5) . ?
C5_4 C6_4 1.401(5) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 O1_4 1.431(5) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C3_1 116.6(4) . 2_676 ?
C2_1 C1_1 C11_1 126.1(4) . 2_676 ?
C3_1 C1_1 C11_1 117.3(4) 2_676 2_676 ?
C1_1 C2_1 C3_1 122.8(4) . . ?
C1_1 C2_1 H2_1 118.6 . . ?
C3_1 C2_1 H2_1 118.6 . . ?
C4_1 C3_1 C2_1 118.4(4) . . ?
C4_1 C3_1 C1_1 120.8(4) . 2_676 ?
C2_1 C3_1 C1_1 120.6(4) . 2_676 ?
C5_1 C4_1 C3_1 122.6(4) . . ?
C5_1 C4_1 H4_1 118.7 . . ?
C3_1 C4_1 H4_1 118.7 . . ?
C4_1 C5_1 C6_1 121.7(4) . . ?
C4_1 C5_1 C10_1 118.5(4) . . ?
C6_1 C5_1 C10_1 119.7(4) . . ?
C7_1 C6_1 C5_1 120.0(4) . . ?
C7_1 C6_1 C1_4 121.0(4) . . ?
C5_1 C6_1 C1_4 118.9(4) . . ?
C6_1 C7_1 C8_1 121.7(4) . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C9_1 C8_1 C17_1 120.8(4) . . ?
C9_1 C8_1 C7_1 118.9(4) . . ?
C17_1 C8_1 C7_1 120.3(4) . . ?
C8_1 C9_1 C10_1 121.9(4) . . ?
C8_1 C9_1 C14_1 118.4(4) . . ?
C10_1 C9_1 C14_1 119.6(4) . . ?
C11_1 C10_1 C9_1 121.4(3) . . ?
C11_1 C10_1 C5_1 120.9(4) . . ?
C9_1 C10_1 C5_1 117.6(4) . . ?
C10_1 C11_1 C12_1 118.3(4) . . ?
C10_1 C11_1 C1_1 119.3(3) . 2_676 ?
C12_1 C11_1 C1_1 122.3(4) . 2_676 ?
C13_1 C12_1 C11_1 117.7(4) . . ?
C13_1 C12_1 C1_3 117.7(3) . . ?
C11_1 C12_1 C1_3 124.6(4) . . ?
C12_1 C13_1 C14_1 124.9(4) . . ?
C12_1 C13_1 H13_1 117.6 . . ?
C14_1 C13_1 H13_1 117.6 . . ?
C13_1 C14_1 C15_1 123.9(4) . . ?
C13_1 C14_1 C9_1 117.6(4) . . ?
C15_1 C14_1 C9_1 118.4(4) . . ?
C16_1 C15_1 C14_1 123.8(4) . . ?
C16_1 C15_1 H15_1 118.1 . . ?
C14_1 C15_1 H15_1 118.1 . . ?
C15_1 C16_1 C17_1 117.6(4) . . ?
C15_1 C16_1 C1_2 122.7(4) . . ?
C17_1 C16_1 C1_2 119.7(4) . . ?
C8_1 C17_1 C16_1 120.9(5) . . ?
C8_1 C17_1 H17_1 119.5 . . ?
C16_1 C17_1 H17_1 119.5 . . ?
C2_2 C1_2 C4_2 110.3(4) . . ?
C2_2 C1_2 C3_2 108.5(4) . . ?
C4_2 C1_2 C3_2 108.6(4) . . ?
C2_2 C1_2 C16_1 112.3(3) . . ?
C4_2 C1_2 C16_1 107.4(4) . . ?
C3_2 C1_2 C16_1 109.7(4) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C6_3 C1_3 C2_3 117.2(4) . . ?
C6_3 C1_3 C12_1 121.7(4) . . ?
C2_3 C1_3 C12_1 121.0(4) . . ?
C3_3 C2_3 C1_3 121.2(5) . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C1_3 C2_3 H2_3 119.4 . . ?
C2_3 C3_3 C4_3 119.7(5) . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C4_3 C3_3 H3_3 120.2 . . ?
O1_3 C4_3 C3_3 116.4(4) . . ?
O1_3 C4_3 C5_3 123.7(5) . . ?
C3_3 C4_3 C5_3 119.9(5) . . ?
C6_3 C5_3 C4_3 119.4(5) . . ?
C6_3 C5_3 H5_3 120.3 . . ?
C4_3 C5_3 H5_3 120.3 . . ?
C5_3 C6_3 C1_3 122.5(5) . . ?
C5_3 C6_3 H6_3 118.8 . . ?
C1_3 C6_3 H6_3 118.8 . . ?
O1_3 C7_3 H7A_3 109.5 . . ?
O1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
O1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 O1_3 C7_3 117.1(4) . . ?
C6_4 C1_4 C2_4 118.6(4) . . ?
C6_4 C1_4 C6_1 121.8(4) . . ?
C2_4 C1_4 C6_1 119.6(4) . . ?
C1_4 C2_4 C3_4 119.7(4) . . ?
C1_4 C2_4 H2_4 120.2 . . ?
C3_4 C2_4 H2_4 120.2 . . ?
C4_4 C3_4 C2_4 120.4(4) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C3_4 C4_4 C5_4 120.9(4) . . ?
C3_4 C4_4 O1_4 115.9(4) . . ?
C5_4 C4_4 O1_4 123.2(4) . . ?
C4_4 C5_4 C6_4 118.3(4) . . ?
C4_4 C5_4 H5_4 120.9 . . ?
C6_4 C5_4 H5_4 120.9 . . ?
C1_4 C6_4 C5_4 122.1(4) . . ?
C1_4 C6_4 H6_4 118.9 . . ?
C5_4 C6_4 H6_4 118.9 . . ?
O1_4 C7_4 H7A_4 109.5 . . ?
O1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
O1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 O1_4 C7_4 116.5(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
C3_1 C1_1 C2_1 C3_1 -2.1(7) 2_676 . . . ?
C11_1 C1_1 C2_1 C3_1 -178.9(4) 2_676 . . . ?
C1_1 C2_1 C3_1 C4_1 -172.9(5) . . . . ?
C1_1 C2_1 C3_1 C1_1 2.2(7) . . . 2_676 ?
C2_1 C3_1 C4_1 C5_1 173.8(4) . . . . ?
C1_1 C3_1 C4_1 C5_1 -1.4(7) 2_676 . . . ?
C3_1 C4_1 C5_1 C6_1 -175.1(4) . . . . ?
C3_1 C4_1 C5_1 C10_1 2.7(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.4(4) . . . . ?
C10_1 C5_1 C6_1 C7_1 0.6(7) . . . . ?
C4_1 C5_1 C6_1 C1_4 -0.9(7) . . . . ?
C10_1 C5_1 C6_1 C1_4 -178.6(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 -1.6(7) . . . . ?
C1_4 C6_1 C7_1 C8_1 177.6(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 1.5(7) . . . . ?
C6_1 C7_1 C8_1 C17_1 -177.8(4) . . . . ?
C17_1 C8_1 C9_1 C10_1 178.9(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.4(7) . . . . ?
C17_1 C8_1 C9_1 C14_1 0.9(7) . . . . ?
C7_1 C8_1 C9_1 C14_1 -178.5(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 -179.5(4) . . . . ?
C14_1 C9_1 C10_1 C11_1 -1.5(7) . . . . ?
C8_1 C9_1 C10_1 C5_1 -0.5(6) . . . . ?
C14_1 C9_1 C10_1 C5_1 177.5(4) . . . . ?
C4_1 C5_1 C10_1 C11_1 1.6(6) . . . . ?
C6_1 C5_1 C10_1 C11_1 179.4(4) . . . . ?
C4_1 C5_1 C10_1 C9_1 -177.4(4) . . . . ?
C6_1 C5_1 C10_1 C9_1 0.4(6) . . . . ?
C9_1 C10_1 C11_1 C12_1 -4.7(6) . . . . ?
C5_1 C10_1 C11_1 C12_1 176.3(4) . . . . ?
C9_1 C10_1 C11_1 C1_1 171.9(4) . . . 2_676 ?
C5_1 C10_1 C11_1 C1_1 -7.1(6) . . . 2_676 ?
C10_1 C11_1 C12_1 C13_1 6.3(6) . . . . ?
C1_1 C11_1 C12_1 C13_1 -170.2(4) 2_676 . . . ?
C10_1 C11_1 C12_1 C1_3 -171.6(4) . . . . ?
C1_1 C11_1 C12_1 C1_3 11.9(7) 2_676 . . . ?
C11_1 C12_1 C13_1 C14_1 -1.7(7) . . . . ?
C1_3 C12_1 C13_1 C14_1 176.3(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 180.0(4) . . . . ?
C12_1 C13_1 C14_1 C9_1 -4.5(7) . . . . ?
C8_1 C9_1 C14_1 C13_1 -175.8(4) . . . . ?
C10_1 C9_1 C14_1 C13_1 6.1(6) . . . . ?
C8_1 C9_1 C14_1 C15_1 0.0(6) . . . . ?
C10_1 C9_1 C14_1 C15_1 -178.1(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 176.0(5) . . . . ?
C9_1 C14_1 C15_1 C16_1 0.5(7) . . . . ?
C14_1 C15_1 C16_1 C17_1 -1.7(7) . . . . ?
C14_1 C15_1 C16_1 C1_2 179.3(4) . . . . ?
C9_1 C8_1 C17_1 C16_1 -2.1(7) . . . . ?
C7_1 C8_1 C17_1 C16_1 177.2(4) . . . . ?
C15_1 C16_1 C17_1 C8_1 2.5(7) . . . . ?
C1_2 C16_1 C17_1 C8_1 -178.5(4) . . . . ?
C15_1 C16_1 C1_2 C2_2 -155.1(5) . . . . ?
C17_1 C16_1 C1_2 C2_2 25.9(6) . . . . ?
C15_1 C16_1 C1_2 C4_2 83.5(6) . . . . ?
C17_1 C16_1 C1_2 C4_2 -95.5(5) . . . . ?
C15_1 C16_1 C1_2 C3_2 -34.3(6) . . . . ?
C17_1 C16_1 C1_2 C3_2 146.7(4) . . . . ?
C13_1 C12_1 C1_3 C6_3 -109.5(5) . . . . ?
C11_1 C12_1 C1_3 C6_3 68.4(6) . . . . ?
C13_1 C12_1 C1_3 C2_3 66.7(6) . . . . ?
C11_1 C12_1 C1_3 C2_3 -115.4(5) . . . . ?
C6_3 C1_3 C2_3 C3_3 -3.0(6) . . . . ?
C12_1 C1_3 C2_3 C3_3 -179.4(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 3.1(6) . . . . ?
C2_3 C3_3 C4_3 O1_3 -179.4(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.0(6) . . . . ?
O1_3 C4_3 C5_3 C6_3 177.2(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.1(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.1(6) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.9(6) . . . . ?
C12_1 C1_3 C6_3 C5_3 177.3(4) . . . . ?
C3_3 C4_3 O1_3 C7_3 179.8(4) . . . . ?
C5_3 C4_3 O1_3 C7_3 1.5(6) . . . . ?
C7_1 C6_1 C1_4 C6_4 114.6(5) . . . . ?
C5_1 C6_1 C1_4 C6_4 -66.1(6) . . . . ?
C7_1 C6_1 C1_4 C2_4 -65.9(6) . . . . ?
C5_1 C6_1 C1_4 C2_4 113.4(5) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.3(7) . . . . ?
C6_1 C1_4 C2_4 C3_4 -179.9(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.4(7) . . . . ?
C2_4 C3_4 C4_4 O1_4 179.8(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.2(7) . . . . ?
O1_4 C4_4 C5_4 C6_4 -179.6(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.6(7) . . . . ?
C6_1 C1_4 C6_4 C5_4 -179.9(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.3(7) . . . . ?
C3_4 C4_4 O1_4 C7_4 -175.3(4) . . . . ?
C5_4 C4_4 O1_4 C7_4 4.1(6) . . . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_12_09_001_SDPB_sq
_database_code_depnum_ccdc_archive 'CCDC 2467542'
loop_
_audit_author_name
_audit_author_address
'Yvonne Wagenhaeuser'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H58 O4'
_chemical_formula_sum            'C70 H58 O4'
_chemical_formula_weight         963.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   45.138(6)
_cell_length_b                   45.138(6)
_cell_length_c                   15.967(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     28173(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28078
_cell_measurement_theta_min      0.787
_cell_measurement_theta_max      27.901

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_F_000             9180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.047
_shelx_estimated_absorpt_T_min   0.998
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61991
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179992
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.787
_diffrn_reflns_theta_max         27.901
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.758
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.758
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             17109
_reflns_number_gt                8435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0961P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         17109
_refine_ls_number_parameters     731
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.998
_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_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
C1_1 C 0.24580(5) 0.19560(5) 0.46407(10) 0.0651(4) Uani 1 1 d . . . . .
H1_1 H 0.245259 0.174345 0.459913 0.078 Uiso 1 1 calc R U . . .
C2_1 C 0.21925(5) 0.19872(5) 0.42730(10) 0.0641(4) Uani 1 1 d . . . . .
C3_1 C 0.22050(5) 0.22985(5) 0.43492(10) 0.0638(4) Uani 1 1 d . . . . .
H3_1 H 0.202565 0.232418 0.411477 0.077 Uiso 1 1 calc R U . . .
C4_1 C 0.24747(4) 0.25779(4) 0.47624(9) 0.0585(4) Uani 1 1 d . . . . .
C5_1 C 0.27441(4) 0.25458(4) 0.51139(9) 0.0566(4) Uani 1 1 d . . . . .
C6_1 C 0.27283(4) 0.22237(4) 0.50628(10) 0.0597(4) Uani 1 1 d . . . . .
C7_1 C 0.30059(5) 0.21922(5) 0.53968(10) 0.0612(4) Uani 1 1 d . . . . .
H7_1 H 0.299120 0.197486 0.538027 0.073 Uiso 1 1 calc R U . . .
C8_1 C 0.32881(5) 0.24591(4) 0.57348(9) 0.0589(4) Uani 1 1 d . . . . .
C9_1 C 0.33099(4) 0.27907(4) 0.57891(9) 0.0566(4) Uani 1 1 d . . . . .
C10_1 C 0.30332(4) 0.28339(4) 0.54809(9) 0.0563(4) Uani 1 1 d . . . . .
C11_1 C 0.30487(4) 0.31541(4) 0.55065(9) 0.0564(4) Uani 1 1 d . . . . .
C12_1 C 0.27894(4) 0.31912(4) 0.50708(9) 0.0570(4) Uani 1 1 d . . . . .
C13_1 C 0.25092(4) 0.29089(4) 0.47486(10) 0.0589(4) Uani 1 1 d . . . . .
H13_1 H 0.233135 0.293506 0.450689 0.071 Uiso 1 1 calc R U . . .
C14_1 C 0.35909(4) 0.30696(4) 0.61264(9) 0.0578(4) Uani 1 1 d . . . . .
H14_1 H 0.377982 0.304709 0.630142 0.069 Uiso 1 1 calc R U . . .
C15_1 C 0.36078(4) 0.33886(4) 0.62211(9) 0.0574(4) Uani 1 1 d . . . . .
C16_1 C 0.33289(4) 0.34327(4) 0.59621(9) 0.0561(4) Uani 1 1 d . . . . .
C17_1 C 0.33388(5) 0.37365(4) 0.61983(9) 0.0586(4) Uani 1 1 d . . . . .
H17_1 H 0.314684 0.376222 0.607748 0.070 Uiso 1 1 calc R U . . .
C18_1 C 0.36197(5) 0.40028(4) 0.66043(9) 0.0588(4) Uani 1 1 d . . . . .
C19_1 C 0.39200(4) 0.39774(4) 0.66966(9) 0.0586(4) Uani 1 1 d . . . . .
C20_1 C 0.39027(5) 0.36675(4) 0.65497(9) 0.0595(4) Uani 1 1 d . . . . .
H20_1 H 0.409535 0.364330 0.667448 0.071 Uiso 1 1 calc R U . . .
C21_1 C 0.42358(5) 0.42722(5) 0.68891(10) 0.0624(4) Uani 1 1 d . . . . .
H21_1 H 0.443284 0.425060 0.696684 0.075 Uiso 1 1 calc R U . . .
C22_1 C 0.42652(5) 0.45868(5) 0.69662(10) 0.0637(4) Uani 1 1 d . . . . .
C23_1 C 0.39554(5) 0.46077(5) 0.70016(10) 0.0634(4) Uani 1 1 d . . . . .
C24_1 C 0.36293(5) 0.43121(5) 0.69027(10) 0.0618(4) Uani 1 1 d . . . . .
C25_1 C 0.33321(5) 0.43294(5) 0.71382(10) 0.0630(4) Uani 1 1 d . . . . .
C26_1 C 0.33639(5) 0.46436(5) 0.72997(11) 0.0703(5) Uani 1 1 d . . . . .
H26_1 H 0.316314 0.465471 0.741388 0.084 Uiso 1 1 calc R U . . .
C27_1 C 0.36840(5) 0.49514(5) 0.73026(12) 0.0728(5) Uani 1 1 d . . . . .
C28_1 C 0.39806(5) 0.49284(5) 0.71897(11) 0.0683(5) Uani 1 1 d . . . . .
C29_1 C 0.43065(6) 0.52256(5) 0.73022(11) 0.0731(5) Uani 1 1 d . . . . .
C30_1 C 0.46074(5) 0.51966(5) 0.72360(11) 0.0735(5) Uani 1 1 d . . . . .
H30_1 H 0.482461 0.539631 0.730519 0.088 Uiso 1 1 calc R U . . .
C31_1 C 0.45940(5) 0.48957(5) 0.70788(10) 0.0669(5) Uani 1 1 d . . . . .
C32_1 C 0.43231(6) 0.55331(5) 0.75049(13) 0.0831(6) Uani 1 1 d . . . . .
H32_1 H 0.454131 0.573102 0.757856 0.100 Uiso 1 1 calc R U . . .
C33_1 C 0.40307(6) 0.55623(6) 0.76048(14) 0.0865(6) Uani 1 1 d . . . . .
C34_1 C 0.37158(6) 0.52712(6) 0.75117(14) 0.0834(6) Uani 1 1 d . . . . .
H34_1 H 0.351456 0.528533 0.758992 0.100 Uiso 1 1 calc R U . . .
C1_2 C 0.40664(7) 0.59070(6) 0.78573(18) 0.1051(8) Uani 1 1 d D U . . .
C2_2 C 0.3707(3) 0.5845(6) 0.8152(13) 0.104(4) Uani 0.198(3) 1 d D U P A 1
H2A_2 H 0.363141 0.569427 0.864291 0.157 Uiso 0.198(3) 1 calc R U P A 1
H2B_2 H 0.372513 0.606410 0.829900 0.157 Uiso 0.198(3) 1 calc R U P A 1
H2C_2 H 0.354067 0.573735 0.769810 0.157 Uiso 0.198(3) 1 calc R U P A 1
C3_2 C 0.4320(5) 0.6077(6) 0.8583(11) 0.115(4) Uani 0.198(3) 1 d D U P A 1
H3A_2 H 0.424919 0.591959 0.906028 0.173 Uiso 0.198(3) 1 calc R U P A 1
H3B_2 H 0.454937 0.613242 0.840223 0.173 Uiso 0.198(3) 1 calc R U P A 1
H3C_2 H 0.432240 0.628724 0.874942 0.173 Uiso 0.198(3) 1 calc R U P A 1
C4_2 C 0.4166(5) 0.6144(6) 0.7092(9) 0.128(4) Uani 0.198(3) 1 d D U P A 1
H4A_2 H 0.418789 0.636280 0.725806 0.192 Uiso 0.198(3) 1 calc R U P A 1
H4B_2 H 0.438425 0.618234 0.686692 0.192 Uiso 0.198(3) 1 calc R U P A 1
H4C_2 H 0.398815 0.603662 0.666130 0.192 Uiso 0.198(3) 1 calc R U P A 1
C2A_2 C 0.37344(13) 0.59122(19) 0.7836(5) 0.119(2) Uani 0.637(3) 1 d D U P A 2
H2AA_2 H 0.377675 0.613897 0.800391 0.179 Uiso 0.637(3) 1 calc R U P A 2
H2AB_2 H 0.364048 0.586130 0.726744 0.179 Uiso 0.637(3) 1 calc R U P A 2
H2AC_2 H 0.357074 0.573965 0.822411 0.179 Uiso 0.637(3) 1 calc R U P A 2
C3A_2 C 0.42261(15) 0.59936(17) 0.8741(3) 0.1039(16) Uani 0.637(3) 1 d D U P A
2
H3AA_2 H 0.444076 0.598871 0.873892 0.156 Uiso 0.637(3) 1 calc R U P A 2
H3AB_2 H 0.427216 0.622228 0.890224 0.156 Uiso 0.637(3) 1 calc R U P A 2
H3AC_2 H 0.406698 0.582491 0.914255 0.156 Uiso 0.637(3) 1 calc R U P A 2
C4A_2 C 0.43182(15) 0.61872(14) 0.7227(4) 0.1166(17) Uani 0.637(3) 1 d D U P A
2
H4AA_2 H 0.453714 0.619087 0.722495 0.175 Uiso 0.637(3) 1 calc R U P A 2
H4AB_2 H 0.421921 0.613402 0.666334 0.175 Uiso 0.637(3) 1 calc R U P A 2
H4AC_2 H 0.435550 0.641171 0.739977 0.175 Uiso 0.637(3) 1 calc R U P A 2
C2B_2 C 0.3837(4) 0.5975(4) 0.7229(10) 0.113(3) Uani 0.165(2) 1 d D U P A 3
H2BA_2 H 0.360029 0.578518 0.725707 0.169 Uiso 0.165(2) 1 calc R U P A 3
H2BB_2 H 0.384304 0.618862 0.738160 0.169 Uiso 0.165(2) 1 calc R U P A 3
H2BC_2 H 0.392384 0.599404 0.665760 0.169 Uiso 0.165(2) 1 calc R U P A 3
C3B_2 C 0.3917(5) 0.5873(4) 0.8737(7) 0.125(4) Uani 0.165(2) 1 d D U P A 3
H3BA_2 H 0.368499 0.567486 0.875349 0.187 Uiso 0.165(2) 1 calc R U P A 3
H3BB_2 H 0.406110 0.584062 0.914426 0.187 Uiso 0.165(2) 1 calc R U P A 3
H3BC_2 H 0.390989 0.608042 0.887510 0.187 Uiso 0.165(2) 1 calc R U P A 3
C4B_2 C 0.4429(3) 0.6211(4) 0.7782(13) 0.120(4) Uani 0.165(2) 1 d D U P A 3
H4BA_2 H 0.451298 0.622185 0.721089 0.179 Uiso 0.165(2) 1 calc R U P A 3
H4BB_2 H 0.442762 0.642235 0.790965 0.179 Uiso 0.165(2) 1 calc R U P A 3
H4BC_2 H 0.457883 0.618255 0.817881 0.179 Uiso 0.165(2) 1 calc R U P A 3
C1_3 C 0.19124(5) 0.16974(5) 0.37461(12) 0.0729(5) Uani 1 1 d . . . . .
C2_3 C 0.15653(6) 0.16677(6) 0.39043(15) 0.0911(7) Uani 1 1 d . . . . .
H2A_3 H 0.157051 0.187635 0.371097 0.137 Uiso 1 1 calc R U . . .
H2B_3 H 0.151443 0.163754 0.450512 0.137 Uiso 1 1 calc R U . . .
H2C_3 H 0.138797 0.147024 0.359839 0.137 Uiso 1 1 calc R U . . .
C3_3 C 0.20102(7) 0.17857(6) 0.28203(13) 0.0971(7) Uani 1 1 d . . . . .
H3A_3 H 0.183512 0.160650 0.246558 0.146 Uiso 1 1 calc R U . . .
H3B_3 H 0.223157 0.180136 0.271548 0.146 Uiso 1 1 calc R U . . .
H3C_3 H 0.202637 0.200542 0.268968 0.146 Uiso 1 1 calc R U . . .
C4_3 C 0.18832(6) 0.13533(6) 0.39280(16) 0.0974(7) Uani 1 1 d . . . . .
H4A_3 H 0.169828 0.117583 0.359031 0.146 Uiso 1 1 calc R U . . .
H4B_3 H 0.183309 0.129874 0.452359 0.146 Uiso 1 1 calc R U . . .
H4C_3 H 0.209939 0.136332 0.378745 0.146 Uiso 1 1 calc R U . . .
C1_4 C 0.49122(5) 0.48756(5) 0.70299(11) 0.0689(5) Uani 1 1 d . . . . .
C2_4 C 0.51534(5) 0.50028(5) 0.76662(12) 0.0732(5) Uani 1 1 d . . . . .
H2_4 H 0.511427 0.510785 0.813595 0.088 Uiso 1 1 calc R U . . .
C3_4 C 0.54485(5) 0.49823(5) 0.76422(12) 0.0757(5) Uani 1 1 d . . . . .
H3_4 H 0.561220 0.507871 0.808004 0.091 Uiso 1 1 calc R U . . .
C4_4 C 0.55035(5) 0.48210(5) 0.69787(12) 0.0714(5) Uani 1 1 d . . . . .
C5_4 C 0.52685(5) 0.46920(5) 0.63253(12) 0.0720(5) Uani 1 1 d . . . . .
H5_4 H 0.530776 0.458411 0.586181 0.086 Uiso 1 1 calc R U . . .
C6_4 C 0.49799(5) 0.47207(5) 0.63508(11) 0.0703(5) Uani 1 1 d . . . . .
H6_4 H 0.482229 0.463376 0.589851 0.084 Uiso 1 1 calc R U . . .
C7_4 C 0.60172(6) 0.48865(7) 0.75713(15) 0.1014(7) Uani 1 1 d . . . . .
H7A_4 H 0.619410 0.482640 0.745829 0.152 Uiso 1 1 calc R U . . .
H7B_4 H 0.589585 0.477403 0.808805 0.152 Uiso 1 1 calc R U . . .
H7C_4 H 0.612399 0.513502 0.763490 0.152 Uiso 1 1 calc R U . . .
O1_4 O 0.57819(4) 0.47764(4) 0.68943(9) 0.0830(4) Uani 1 1 d . . . . .
C1_5 C 0.30000(5) 0.40166(5) 0.73304(10) 0.0644(4) Uani 1 1 d . . . . .
C2_5 C 0.29918(5) 0.37400(5) 0.77445(10) 0.0632(4) Uani 1 1 d . . . . .
H2_5 H 0.320231 0.375381 0.789121 0.076 Uiso 1 1 calc R U . . .
C3_5 C 0.26920(5) 0.34491(5) 0.79484(10) 0.0637(4) Uani 1 1 d . . . . .
H3_5 H 0.269637 0.326186 0.820767 0.076 Uiso 1 1 calc R U . . .
C4_5 C 0.23831(5) 0.34312(5) 0.77721(10) 0.0676(5) Uani 1 1 d . . . . .
C5_5 C 0.23820(5) 0.37083(5) 0.73934(12) 0.0732(5) Uani 1 1 d . . . . .
H5_5 H 0.217103 0.370090 0.729072 0.088 Uiso 1 1 calc R U . . .
C6_5 C 0.26847(5) 0.39930(5) 0.71668(11) 0.0694(5) Uani 1 1 d . . . . .
H6_5 H 0.267932 0.417728 0.689371 0.083 Uiso 1 1 calc R U . . .
C7_5 C 0.20533(6) 0.28397(5) 0.81154(13) 0.0809(6) Uani 1 1 d . . . . .
H7A_5 H 0.214867 0.278054 0.763480 0.121 Uiso 1 1 calc R U . . .
H7B_5 H 0.181448 0.266097 0.819793 0.121 Uiso 1 1 calc R U . . .
H7C_5 H 0.218579 0.285832 0.861881 0.121 Uiso 1 1 calc R U . . .
O1_5 O 0.20691(3) 0.31576(4) 0.79627(9) 0.0801(4) Uani 1 1 d . . . . .
C1_6 C 0.35765(5) 0.24130(4) 0.60140(10) 0.0601(4) Uani 1 1 d . . . . .
C2_6 C 0.39079(5) 0.26162(5) 0.57078(10) 0.0644(4) Uani 1 1 d . . . . .
H2_6 H 0.395330 0.279690 0.533073 0.077 Uiso 1 1 calc R U . . .
C3_6 C 0.41697(5) 0.25620(5) 0.59368(11) 0.0677(5) Uani 1 1 d . . . . .
H3_6 H 0.439271 0.270340 0.571596 0.081 Uiso 1 1 calc R U . . .
C4_6 C 0.41095(5) 0.23021(5) 0.64885(11) 0.0661(4) Uani 1 1 d . . . . .
C5_6 C 0.37860(5) 0.20959(5) 0.68001(11) 0.0655(5) Uani 1 1 d . . . . .
H5_6 H 0.374296 0.191543 0.717572 0.079 Uiso 1 1 calc R U . . .
C6_6 C 0.35223(5) 0.21521(4) 0.65641(10) 0.0623(4) Uani 1 1 d . . . . .
H6_6 H 0.329946 0.200893 0.678396 0.075 Uiso 1 1 calc R U . . .
C7_6 C 0.43374(6) 0.20003(6) 0.72106(13) 0.0838(6) Uani 1 1 d . . . . .
H7A_6 H 0.417360 0.178336 0.694591 0.126 Uiso 1 1 calc R U . . .
H7B_6 H 0.424621 0.202182 0.774988 0.126 Uiso 1 1 calc R U . . .
H7C_6 H 0.455471 0.200547 0.730094 0.126 Uiso 1 1 calc R U . . .
O1_6 O 0.43919(4) 0.22747(4) 0.66844(8) 0.0797(4) Uani 1 1 d . . . . .
C1_7 C 0.28347(4) 0.35296(4) 0.48289(10) 0.0574(4) Uani 1 1 d . . . . .
C2_7 C 0.25993(5) 0.36305(5) 0.50399(10) 0.0639(4) Uani 1 1 d . . . . .
H2_7 H 0.240632 0.348390 0.537258 0.077 Uiso 1 1 calc R U . . .
C3_7 C 0.26417(5) 0.39405(5) 0.47735(12) 0.0695(5) Uani 1 1 d . . . . .
H3_7 H 0.247881 0.400586 0.492442 0.083 Uiso 1 1 calc R U . . .
C4_7 C 0.29208(5) 0.41555(5) 0.42875(11) 0.0661(4) Uani 1 1 d . . . . .
C5_7 C 0.31540(5) 0.40579(5) 0.40536(10) 0.0629(4) Uani 1 1 d . . . . .
H5_7 H 0.334317 0.420250 0.370782 0.076 Uiso 1 1 calc R U . . .
C6_7 C 0.31095(4) 0.37479(4) 0.43273(10) 0.0604(4) Uani 1 1 d . . . . .
H6_7 H 0.327132 0.368221 0.416810 0.072 Uiso 1 1 calc R U . . .
C7_7 C 0.32203(6) 0.46820(6) 0.35441(15) 0.0897(6) Uani 1 1 d . . . . .
H7A_7 H 0.320325 0.456639 0.301188 0.134 Uiso 1 1 calc R U . . .
H7B_7 H 0.343739 0.474127 0.381765 0.134 Uiso 1 1 calc R U . . .
H7C_7 H 0.321080 0.489098 0.343817 0.134 Uiso 1 1 calc R U . . .
O1_7 O 0.29448(4) 0.44615(3) 0.40714(9) 0.0810(4) 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
C1_1 C6_1 1.389(2) . ?
C1_1 C2_1 1.403(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.383(2) . ?
C2_1 C1_3 1.537(3) . ?
C3_1 C4_1 1.404(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.411(2) . ?
C4_1 C13_1 1.423(2) . ?
C5_1 C6_1 1.422(2) . ?
C5_1 C10_1 1.428(2) . ?
C6_1 C7_1 1.433(2) . ?
C7_1 C8_1 1.353(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.452(2) . ?
C8_1 C1_6 1.486(2) . ?
C9_1 C14_1 1.374(2) . ?
C9_1 C10_1 1.443(2) . ?
C10_1 C11_1 1.412(2) . ?
C11_1 C12_1 1.442(2) . ?
C11_1 C16_1 1.456(2) . ?
C12_1 C13_1 1.370(2) . ?
C12_1 C1_7 1.487(2) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.411(2) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C20_1 1.399(2) . ?
C15_1 C16_1 1.431(2) . ?
C16_1 C17_1 1.401(2) . ?
C17_1 C18_1 1.396(2) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.424(2) . ?
C18_1 C24_1 1.456(2) . ?
C19_1 C20_1 1.381(2) . ?
C19_1 C21_1 1.415(2) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.364(2) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.449(3) . ?
C22_1 C31_1 1.452(3) . ?
C23_1 C24_1 1.417(2) . ?
C23_1 C28_1 1.426(3) . ?
C24_1 C25_1 1.432(2) . ?
C25_1 C26_1 1.376(3) . ?
C25_1 C1_5 1.489(3) . ?
C26_1 C27_1 1.418(3) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.405(3) . ?
C27_1 C34_1 1.417(3) . ?
C28_1 C29_1 1.422(3) . ?
C29_1 C32_1 1.390(3) . ?
C29_1 C30_1 1.432(3) . ?
C30_1 C31_1 1.353(3) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C1_4 1.486(3) . ?
C32_1 C33_1 1.399(3) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.379(3) . ?
C33_1 C1_2 1.536(3) . ?
C34_1 H34_1 0.9500 . ?
C1_2 C2A_2 1.511(6) . ?
C1_2 C4B_2 1.525(10) . ?
C1_2 C3B_2 1.531(10) . ?
C1_2 C4_2 1.535(11) . ?
C1_2 C3_2 1.537(11) . ?
C1_2 C3A_2 1.543(5) . ?
C1_2 C4A_2 1.571(5) . ?
C1_2 C2_2 1.574(11) . ?
C1_2 C2B_2 1.580(10) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C2A_2 H2AA_2 0.9800 . ?
C2A_2 H2AB_2 0.9800 . ?
C2A_2 H2AC_2 0.9800 . ?
C3A_2 H3AA_2 0.9800 . ?
C3A_2 H3AB_2 0.9800 . ?
C3A_2 H3AC_2 0.9800 . ?
C4A_2 H4AA_2 0.9800 . ?
C4A_2 H4AB_2 0.9800 . ?
C4A_2 H4AC_2 0.9800 . ?
C2B_2 H2BA_2 0.9800 . ?
C2B_2 H2BB_2 0.9800 . ?
C2B_2 H2BC_2 0.9800 . ?
C3B_2 H3BA_2 0.9800 . ?
C3B_2 H3BB_2 0.9800 . ?
C3B_2 H3BC_2 0.9800 . ?
C4B_2 H4BA_2 0.9800 . ?
C4B_2 H4BB_2 0.9800 . ?
C4B_2 H4BC_2 0.9800 . ?
C1_3 C4_3 1.520(3) . ?
C1_3 C2_3 1.525(3) . ?
C1_3 C3_3 1.537(3) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.386(3) . ?
C1_4 C6_4 1.404(3) . ?
C2_4 C3_4 1.381(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.377(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 O1_4 1.375(2) . ?
C4_4 C5_4 1.391(3) . ?
C5_4 C6_4 1.373(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 O1_4 1.420(3) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C1_5 C2_5 1.397(2) . ?
C1_5 C6_5 1.398(3) . ?
C2_5 C3_5 1.373(2) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.385(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 O1_5 1.370(2) . ?
C4_5 C5_5 1.391(3) . ?
C5_5 C6_5 1.376(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C7_5 O1_5 1.422(2) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C1_6 C6_6 1.389(2) . ?
C1_6 C2_6 1.395(3) . ?
C2_6 C3_6 1.371(3) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.381(3) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.374(3) . ?
C4_6 O1_6 1.377(2) . ?
C5_6 C6_6 1.388(2) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C7_6 O1_6 1.413(2) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C1_7 C6_7 1.389(2) . ?
C1_7 C2_7 1.390(2) . ?
C2_7 C3_7 1.381(2) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.382(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 O1_7 1.374(2) . ?
C4_7 C5_7 1.380(3) . ?
C5_7 C6_7 1.382(2) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C7_7 O1_7 1.417(2) . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6_1 C1_1 C2_1 122.59(17) . . ?
C6_1 C1_1 H1_1 118.7 . . ?
C2_1 C1_1 H1_1 118.7 . . ?
C3_1 C2_1 C1_1 117.51(16) . . ?
C3_1 C2_1 C1_3 120.73(16) . . ?
C1_1 C2_1 C1_3 121.59(17) . . ?
C2_1 C3_1 C4_1 122.02(17) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 119.97(16) . . ?
C3_1 C4_1 C13_1 121.75(16) . . ?
C5_1 C4_1 C13_1 117.79(15) . . ?
C4_1 C5_1 C6_1 118.47(15) . . ?
C4_1 C5_1 C10_1 120.79(15) . . ?
C6_1 C5_1 C10_1 120.69(15) . . ?
C1_1 C6_1 C5_1 119.38(16) . . ?
C1_1 C6_1 C7_1 121.72(17) . . ?
C5_1 C6_1 C7_1 118.74(15) . . ?
C8_1 C7_1 C6_1 122.73(16) . . ?
C8_1 C7_1 H7_1 118.6 . . ?
C6_1 C7_1 H7_1 118.6 . . ?
C7_1 C8_1 C9_1 119.33(16) . . ?
C7_1 C8_1 C1_6 119.71(16) . . ?
C9_1 C8_1 C1_6 120.92(15) . . ?
C14_1 C9_1 C10_1 118.33(15) . . ?
C14_1 C9_1 C8_1 121.57(16) . . ?
C10_1 C9_1 C8_1 120.10(15) . . ?
C11_1 C10_1 C5_1 119.92(15) . . ?
C11_1 C10_1 C9_1 121.66(15) . . ?
C5_1 C10_1 C9_1 118.37(15) . . ?
C10_1 C11_1 C12_1 118.50(15) . . ?
C10_1 C11_1 C16_1 118.41(15) . . ?
C12_1 C11_1 C16_1 123.08(15) . . ?
C13_1 C12_1 C11_1 119.91(16) . . ?
C13_1 C12_1 C1_7 116.55(15) . . ?
C11_1 C12_1 C1_7 122.81(15) . . ?
C12_1 C13_1 C4_1 122.46(16) . . ?
C12_1 C13_1 H13_1 118.8 . . ?
C4_1 C13_1 H13_1 118.8 . . ?
C9_1 C14_1 C15_1 122.09(16) . . ?
C9_1 C14_1 H14_1 119.0 . . ?
C15_1 C14_1 H14_1 119.0 . . ?
C20_1 C15_1 C14_1 120.00(16) . . ?
C20_1 C15_1 C16_1 119.41(16) . . ?
C14_1 C15_1 C16_1 120.57(15) . . ?
C17_1 C16_1 C15_1 117.30(15) . . ?
C17_1 C16_1 C11_1 124.68(16) . . ?
C15_1 C16_1 C11_1 117.96(15) . . ?
C18_1 C17_1 C16_1 122.59(17) . . ?
C18_1 C17_1 H17_1 118.7 . . ?
C16_1 C17_1 H17_1 118.7 . . ?
C17_1 C18_1 C19_1 118.04(16) . . ?
C17_1 C18_1 C24_1 123.82(17) . . ?
C19_1 C18_1 C24_1 118.07(16) . . ?
C20_1 C19_1 C21_1 120.65(17) . . ?
C20_1 C19_1 C18_1 119.33(16) . . ?
C21_1 C19_1 C18_1 119.92(16) . . ?
C19_1 C20_1 C15_1 121.43(17) . . ?
C19_1 C20_1 H20_1 119.3 . . ?
C15_1 C20_1 H20_1 119.3 . . ?
C22_1 C21_1 C19_1 121.79(18) . . ?
C22_1 C21_1 H21_1 119.1 . . ?
C19_1 C21_1 H21_1 119.1 . . ?
C21_1 C22_1 C23_1 118.47(17) . . ?
C21_1 C22_1 C31_1 122.08(18) . . ?
C23_1 C22_1 C31_1 119.27(16) . . ?
C24_1 C23_1 C28_1 119.82(17) . . ?
C24_1 C23_1 C22_1 121.09(16) . . ?
C28_1 C23_1 C22_1 118.99(17) . . ?
C23_1 C24_1 C25_1 118.66(16) . . ?
C23_1 C24_1 C18_1 117.28(16) . . ?
C25_1 C24_1 C18_1 123.98(16) . . ?
C26_1 C25_1 C24_1 119.16(18) . . ?
C26_1 C25_1 C1_5 118.39(17) . . ?
C24_1 C25_1 C1_5 121.89(16) . . ?
C25_1 C26_1 C27_1 122.71(19) . . ?
C25_1 C26_1 H26_1 118.6 . . ?
C27_1 C26_1 H26_1 118.6 . . ?
C28_1 C27_1 C34_1 119.4(2) . . ?
C28_1 C27_1 C26_1 117.96(18) . . ?
C34_1 C27_1 C26_1 122.2(2) . . ?
C27_1 C28_1 C29_1 119.25(18) . . ?
C27_1 C28_1 C23_1 120.44(18) . . ?
C29_1 C28_1 C23_1 120.24(19) . . ?
C32_1 C29_1 C28_1 119.0(2) . . ?
C32_1 C29_1 C30_1 121.9(2) . . ?
C28_1 C29_1 C30_1 119.06(18) . . ?
C31_1 C30_1 C29_1 122.50(19) . . ?
C31_1 C30_1 H30_1 118.7 . . ?
C29_1 C30_1 H30_1 118.7 . . ?
C30_1 C31_1 C22_1 119.86(19) . . ?
C30_1 C31_1 C1_4 120.80(17) . . ?
C22_1 C31_1 C1_4 119.34(17) . . ?
C29_1 C32_1 C33_1 122.6(2) . . ?
C29_1 C32_1 H32_1 118.7 . . ?
C33_1 C32_1 H32_1 118.7 . . ?
C34_1 C33_1 C32_1 118.0(2) . . ?
C34_1 C33_1 C1_2 122.0(2) . . ?
C32_1 C33_1 C1_2 119.9(2) . . ?
C33_1 C34_1 C27_1 121.8(2) . . ?
C33_1 C34_1 H34_1 119.1 . . ?
C27_1 C34_1 H34_1 119.1 . . ?
C4B_2 C1_2 C3B_2 112.5(8) . . ?
C2A_2 C1_2 C33_1 114.0(3) . . ?
C4B_2 C1_2 C33_1 114.3(7) . . ?
C3B_2 C1_2 C33_1 108.7(7) . . ?
C4_2 C1_2 C33_1 110.0(10) . . ?
C4_2 C1_2 C3_2 111.6(9) . . ?
C33_1 C1_2 C3_2 112.2(11) . . ?
C2A_2 C1_2 C3A_2 111.0(4) . . ?
C33_1 C1_2 C3A_2 107.2(3) . . ?
C2A_2 C1_2 C4A_2 107.3(4) . . ?
C33_1 C1_2 C4A_2 108.3(3) . . ?
C3A_2 C1_2 C4A_2 108.9(3) . . ?
C4_2 C1_2 C2_2 106.2(8) . . ?
C33_1 C1_2 C2_2 108.7(9) . . ?
C3_2 C1_2 C2_2 107.9(9) . . ?
C4B_2 C1_2 C2B_2 106.8(7) . . ?
C3B_2 C1_2 C2B_2 107.7(8) . . ?
C33_1 C1_2 C2B_2 106.5(6) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C1_2 C2A_2 H2AA_2 109.5 . . ?
C1_2 C2A_2 H2AB_2 109.5 . . ?
H2AA_2 C2A_2 H2AB_2 109.5 . . ?
C1_2 C2A_2 H2AC_2 109.5 . . ?
H2AA_2 C2A_2 H2AC_2 109.5 . . ?
H2AB_2 C2A_2 H2AC_2 109.5 . . ?
C1_2 C3A_2 H3AA_2 109.5 . . ?
C1_2 C3A_2 H3AB_2 109.5 . . ?
H3AA_2 C3A_2 H3AB_2 109.5 . . ?
C1_2 C3A_2 H3AC_2 109.5 . . ?
H3AA_2 C3A_2 H3AC_2 109.5 . . ?
H3AB_2 C3A_2 H3AC_2 109.5 . . ?
C1_2 C4A_2 H4AA_2 109.5 . . ?
C1_2 C4A_2 H4AB_2 109.5 . . ?
H4AA_2 C4A_2 H4AB_2 109.5 . . ?
C1_2 C4A_2 H4AC_2 109.5 . . ?
H4AA_2 C4A_2 H4AC_2 109.5 . . ?
H4AB_2 C4A_2 H4AC_2 109.5 . . ?
C1_2 C2B_2 H2BA_2 109.5 . . ?
C1_2 C2B_2 H2BB_2 109.5 . . ?
H2BA_2 C2B_2 H2BB_2 109.5 . . ?
C1_2 C2B_2 H2BC_2 109.5 . . ?
H2BA_2 C2B_2 H2BC_2 109.5 . . ?
H2BB_2 C2B_2 H2BC_2 109.5 . . ?
C1_2 C3B_2 H3BA_2 109.5 . . ?
C1_2 C3B_2 H3BB_2 109.5 . . ?
H3BA_2 C3B_2 H3BB_2 109.5 . . ?
C1_2 C3B_2 H3BC_2 109.5 . . ?
H3BA_2 C3B_2 H3BC_2 109.5 . . ?
H3BB_2 C3B_2 H3BC_2 109.5 . . ?
C1_2 C4B_2 H4BA_2 109.5 . . ?
C1_2 C4B_2 H4BB_2 109.5 . . ?
H4BA_2 C4B_2 H4BB_2 109.5 . . ?
C1_2 C4B_2 H4BC_2 109.5 . . ?
H4BA_2 C4B_2 H4BC_2 109.5 . . ?
H4BB_2 C4B_2 H4BC_2 109.5 . . ?
C4_3 C1_3 C2_3 108.55(18) . . ?
C4_3 C1_3 C3_3 108.39(19) . . ?
C2_3 C1_3 C3_3 109.35(18) . . ?
C4_3 C1_3 C2_1 112.29(16) . . ?
C2_3 C1_3 C2_1 110.83(16) . . ?
C3_3 C1_3 C2_1 107.36(17) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 C6_4 116.80(19) . . ?
C2_4 C1_4 C31_1 121.27(17) . . ?
C6_4 C1_4 C31_1 121.91(17) . . ?
C3_4 C2_4 C1_4 122.40(18) . . ?
C3_4 C2_4 H2_4 118.8 . . ?
C1_4 C2_4 H2_4 118.8 . . ?
C4_4 C3_4 C2_4 119.45(19) . . ?
C4_4 C3_4 H3_4 120.3 . . ?
C2_4 C3_4 H3_4 120.3 . . ?
O1_4 C4_4 C3_4 124.91(18) . . ?
O1_4 C4_4 C5_4 115.25(18) . . ?
C3_4 C4_4 C5_4 119.8(2) . . ?
C6_4 C5_4 C4_4 119.95(18) . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 121.52(18) . . ?
C5_4 C6_4 H6_4 119.2 . . ?
C1_4 C6_4 H6_4 119.2 . . ?
O1_4 C7_4 H7A_4 109.5 . . ?
O1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
O1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 O1_4 C7_4 116.91(17) . . ?
C2_5 C1_5 C6_5 116.71(18) . . ?
C2_5 C1_5 C25_1 120.63(17) . . ?
C6_5 C1_5 C25_1 122.49(17) . . ?
C3_5 C2_5 C1_5 122.70(17) . . ?
C3_5 C2_5 H2_5 118.6 . . ?
C1_5 C2_5 H2_5 118.6 . . ?
C2_5 C3_5 C4_5 119.32(17) . . ?
C2_5 C3_5 H3_5 120.3 . . ?
C4_5 C3_5 H3_5 120.3 . . ?
O1_5 C4_5 C3_5 124.39(17) . . ?
O1_5 C4_5 C5_5 116.11(17) . . ?
C3_5 C4_5 C5_5 119.48(18) . . ?
C6_5 C5_5 C4_5 120.36(19) . . ?
C6_5 C5_5 H5_5 119.8 . . ?
C4_5 C5_5 H5_5 119.8 . . ?
C5_5 C6_5 C1_5 121.31(18) . . ?
C5_5 C6_5 H6_5 119.3 . . ?
C1_5 C6_5 H6_5 119.3 . . ?
O1_5 C7_5 H7A_5 109.5 . . ?
O1_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
O1_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 O1_5 C7_5 117.10(16) . . ?
C6_6 C1_6 C2_6 117.11(16) . . ?
C6_6 C1_6 C8_1 120.88(16) . . ?
C2_6 C1_6 C8_1 121.94(15) . . ?
C3_6 C2_6 C1_6 121.72(17) . . ?
C3_6 C2_6 H2_6 119.1 . . ?
C1_6 C2_6 H2_6 119.1 . . ?
C2_6 C3_6 C4_6 120.04(19) . . ?
C2_6 C3_6 H3_6 120.0 . . ?
C4_6 C3_6 H3_6 120.0 . . ?
C5_6 C4_6 O1_6 125.11(17) . . ?
C5_6 C4_6 C3_6 119.85(17) . . ?
O1_6 C4_6 C3_6 115.04(17) . . ?
C4_6 C5_6 C6_6 119.74(17) . . ?
C4_6 C5_6 H5_6 120.1 . . ?
C6_6 C5_6 H5_6 120.1 . . ?
C5_6 C6_6 C1_6 121.54(17) . . ?
C5_6 C6_6 H6_6 119.2 . . ?
C1_6 C6_6 H6_6 119.2 . . ?
O1_6 C7_6 H7A_6 109.5 . . ?
O1_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
O1_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 O1_6 C7_6 116.78(16) . . ?
C6_7 C1_7 C2_7 117.71(16) . . ?
C6_7 C1_7 C12_1 119.59(15) . . ?
C2_7 C1_7 C12_1 122.57(15) . . ?
C3_7 C2_7 C1_7 121.05(17) . . ?
C3_7 C2_7 H2_7 119.5 . . ?
C1_7 C2_7 H2_7 119.5 . . ?
C2_7 C3_7 C4_7 120.02(17) . . ?
C2_7 C3_7 H3_7 120.0 . . ?
C4_7 C3_7 H3_7 120.0 . . ?
O1_7 C4_7 C5_7 124.29(17) . . ?
O1_7 C4_7 C3_7 115.65(17) . . ?
C5_7 C4_7 C3_7 120.07(17) . . ?
C4_7 C5_7 C6_7 119.33(17) . . ?
C4_7 C5_7 H5_7 120.3 . . ?
C6_7 C5_7 H5_7 120.3 . . ?
C5_7 C6_7 C1_7 121.80(17) . . ?
C5_7 C6_7 H6_7 119.1 . . ?
C1_7 C6_7 H6_7 119.1 . . ?
O1_7 C7_7 H7A_7 109.5 . . ?
O1_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
O1_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C4_7 O1_7 C7_7 117.11(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 C1_1 C2_1 C3_1 -0.6(3) . . . . ?
C6_1 C1_1 C2_1 C1_3 174.76(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.2(3) . . . . ?
C1_3 C2_1 C3_1 C4_1 -174.14(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.1(3) . . . . ?
C2_1 C3_1 C4_1 C13_1 171.95(16) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.1(2) . . . . ?
C13_1 C4_1 C5_1 C6_1 -174.25(14) . . . . ?
C3_1 C4_1 C5_1 C10_1 175.26(14) . . . . ?
C13_1 C4_1 C5_1 C10_1 3.1(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.4(3) . . . . ?
C2_1 C1_1 C6_1 C7_1 -176.76(16) . . . . ?
C4_1 C5_1 C6_1 C1_1 2.7(2) . . . . ?
C10_1 C5_1 C6_1 C1_1 -174.64(16) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.20(15) . . . . ?
C10_1 C5_1 C6_1 C7_1 0.8(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 173.13(16) . . . . ?
C5_1 C6_1 C7_1 C8_1 -2.2(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 1.9(2) . . . . ?
C6_1 C7_1 C8_1 C1_6 -175.68(15) . . . . ?
C7_1 C8_1 C9_1 C14_1 -179.97(16) . . . . ?
C1_6 C8_1 C9_1 C14_1 -2.4(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.3(2) . . . . ?
C1_6 C8_1 C9_1 C10_1 177.29(14) . . . . ?
C4_1 C5_1 C10_1 C11_1 1.0(2) . . . . ?
C6_1 C5_1 C10_1 C11_1 178.34(14) . . . . ?
C4_1 C5_1 C10_1 C9_1 -176.61(14) . . . . ?
C6_1 C5_1 C10_1 C9_1 0.7(2) . . . . ?
C14_1 C9_1 C10_1 C11_1 1.1(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -178.59(14) . . . . ?
C14_1 C9_1 C10_1 C5_1 178.69(14) . . . . ?
C8_1 C9_1 C10_1 C5_1 -1.0(2) . . . . ?
C5_1 C10_1 C11_1 C12_1 -7.2(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 170.33(14) . . . . ?
C5_1 C10_1 C11_1 C16_1 173.64(14) . . . . ?
C9_1 C10_1 C11_1 C16_1 -8.8(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 9.5(2) . . . . ?
C16_1 C11_1 C12_1 C13_1 -171.46(15) . . . . ?
C10_1 C11_1 C12_1 C1_7 -160.46(14) . . . . ?
C16_1 C11_1 C12_1 C1_7 18.6(2) . . . . ?
C11_1 C12_1 C13_1 C4_1 -5.5(2) . . . . ?
C1_7 C12_1 C13_1 C4_1 165.07(14) . . . . ?
C3_1 C4_1 C13_1 C12_1 -172.86(16) . . . . ?
C5_1 C4_1 C13_1 C12_1 -0.9(2) . . . . ?
C10_1 C9_1 C14_1 C15_1 3.6(2) . . . . ?
C8_1 C9_1 C14_1 C15_1 -176.75(14) . . . . ?
C9_1 C14_1 C15_1 C20_1 -178.49(15) . . . . ?
C9_1 C14_1 C15_1 C16_1 -0.2(2) . . . . ?
C20_1 C15_1 C16_1 C17_1 -12.0(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 169.77(14) . . . . ?
C20_1 C15_1 C16_1 C11_1 170.73(14) . . . . ?
C14_1 C15_1 C16_1 C11_1 -7.5(2) . . . . ?
C10_1 C11_1 C16_1 C17_1 -165.31(15) . . . . ?
C12_1 C11_1 C16_1 C17_1 15.6(2) . . . . ?
C10_1 C11_1 C16_1 C15_1 11.8(2) . . . . ?
C12_1 C11_1 C16_1 C15_1 -167.30(14) . . . . ?
C15_1 C16_1 C17_1 C18_1 5.6(2) . . . . ?
C11_1 C16_1 C17_1 C18_1 -177.24(15) . . . . ?
C16_1 C17_1 C18_1 C19_1 7.0(2) . . . . ?
C16_1 C17_1 C18_1 C24_1 -176.09(15) . . . . ?
C17_1 C18_1 C19_1 C20_1 -13.5(2) . . . . ?
C24_1 C18_1 C19_1 C20_1 169.36(14) . . . . ?
C17_1 C18_1 C19_1 C21_1 162.82(15) . . . . ?
C24_1 C18_1 C19_1 C21_1 -14.3(2) . . . . ?
C21_1 C19_1 C20_1 C15_1 -168.95(15) . . . . ?
C18_1 C19_1 C20_1 C15_1 7.4(2) . . . . ?
C14_1 C15_1 C20_1 C19_1 -176.11(14) . . . . ?
C16_1 C15_1 C20_1 C19_1 5.6(2) . . . . ?
C20_1 C19_1 C21_1 C22_1 174.29(15) . . . . ?
C18_1 C19_1 C21_1 C22_1 -2.0(2) . . . . ?
C19_1 C21_1 C22_1 C23_1 11.3(2) . . . . ?
C19_1 C21_1 C22_1 C31_1 -173.59(15) . . . . ?
C21_1 C22_1 C23_1 C24_1 -4.2(2) . . . . ?
C31_1 C22_1 C23_1 C24_1 -179.41(14) . . . . ?
C21_1 C22_1 C23_1 C28_1 172.01(15) . . . . ?
C31_1 C22_1 C23_1 C28_1 -3.2(2) . . . . ?
C28_1 C23_1 C24_1 C25_1 -10.9(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 165.27(15) . . . . ?
C28_1 C23_1 C24_1 C18_1 172.14(15) . . . . ?
C22_1 C23_1 C24_1 C18_1 -11.7(2) . . . . ?
C17_1 C18_1 C24_1 C23_1 -156.30(16) . . . . ?
C19_1 C18_1 C24_1 C23_1 20.6(2) . . . . ?
C17_1 C18_1 C24_1 C25_1 26.9(2) . . . . ?
C19_1 C18_1 C24_1 C25_1 -156.18(15) . . . . ?
C23_1 C24_1 C25_1 C26_1 12.2(2) . . . . ?
C18_1 C24_1 C25_1 C26_1 -170.99(16) . . . . ?
C23_1 C24_1 C25_1 C1_5 -159.01(15) . . . . ?
C18_1 C24_1 C25_1 C1_5 17.8(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 -4.7(3) . . . . ?
C1_5 C25_1 C26_1 C27_1 166.84(16) . . . . ?
C25_1 C26_1 C27_1 C28_1 -4.3(3) . . . . ?
C25_1 C26_1 C27_1 C34_1 -176.69(18) . . . . ?
C34_1 C27_1 C28_1 C29_1 1.1(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 -171.53(16) . . . . ?
C34_1 C27_1 C28_1 C23_1 178.27(17) . . . . ?
C26_1 C27_1 C28_1 C23_1 5.7(3) . . . . ?
C24_1 C23_1 C28_1 C27_1 1.9(2) . . . . ?
C22_1 C23_1 C28_1 C27_1 -174.31(16) . . . . ?
C24_1 C23_1 C28_1 C29_1 179.08(15) . . . . ?
C22_1 C23_1 C28_1 C29_1 2.9(2) . . . . ?
C27_1 C28_1 C29_1 C32_1 -1.3(3) . . . . ?
C23_1 C28_1 C29_1 C32_1 -178.47(17) . . . . ?
C27_1 C28_1 C29_1 C30_1 176.29(17) . . . . ?
C23_1 C28_1 C29_1 C30_1 -0.9(3) . . . . ?
C32_1 C29_1 C30_1 C31_1 176.76(18) . . . . ?
C28_1 C29_1 C30_1 C31_1 -0.7(3) . . . . ?
C29_1 C30_1 C31_1 C22_1 0.3(3) . . . . ?
C29_1 C30_1 C31_1 C1_4 -178.91(16) . . . . ?
C21_1 C22_1 C31_1 C30_1 -173.39(16) . . . . ?
C23_1 C22_1 C31_1 C30_1 1.7(2) . . . . ?
C21_1 C22_1 C31_1 C1_4 5.8(2) . . . . ?
C23_1 C22_1 C31_1 C1_4 -179.09(15) . . . . ?
C28_1 C29_1 C32_1 C33_1 0.1(3) . . . . ?
C30_1 C29_1 C32_1 C33_1 -177.38(19) . . . . ?
C29_1 C32_1 C33_1 C34_1 1.2(3) . . . . ?
C29_1 C32_1 C33_1 C1_2 178.0(2) . . . . ?
C32_1 C33_1 C34_1 C27_1 -1.4(3) . . . . ?
C1_2 C33_1 C34_1 C27_1 -178.1(2) . . . . ?
C28_1 C27_1 C34_1 C33_1 0.3(3) . . . . ?
C26_1 C27_1 C34_1 C33_1 172.58(19) . . . . ?
C34_1 C33_1 C1_2 C2A_2 -10.6(5) . . . . ?
C32_1 C33_1 C1_2 C2A_2 172.8(4) . . . . ?
C34_1 C33_1 C1_2 C4B_2 -170.0(9) . . . . ?
C32_1 C33_1 C1_2 C4B_2 13.4(9) . . . . ?
C34_1 C33_1 C1_2 C3B_2 63.5(8) . . . . ?
C32_1 C33_1 C1_2 C3B_2 -113.2(8) . . . . ?
C34_1 C33_1 C1_2 C4_2 -104.5(8) . . . . ?
C32_1 C33_1 C1_2 C4_2 78.9(8) . . . . ?
C34_1 C33_1 C1_2 C3_2 130.7(9) . . . . ?
C32_1 C33_1 C1_2 C3_2 -46.0(9) . . . . ?
C34_1 C33_1 C1_2 C3A_2 112.6(3) . . . . ?
C32_1 C33_1 C1_2 C3A_2 -64.0(4) . . . . ?
C34_1 C33_1 C1_2 C4A_2 -130.0(3) . . . . ?
C32_1 C33_1 C1_2 C4A_2 53.3(4) . . . . ?
C34_1 C33_1 C1_2 C2_2 11.4(8) . . . . ?
C32_1 C33_1 C1_2 C2_2 -165.2(8) . . . . ?
C34_1 C33_1 C1_2 C2B_2 -52.3(8) . . . . ?
C32_1 C33_1 C1_2 C2B_2 131.1(8) . . . . ?
C3_1 C2_1 C1_3 C4_3 -164.48(19) . . . . ?
C1_1 C2_1 C1_3 C4_3 20.4(3) . . . . ?
C3_1 C2_1 C1_3 C2_3 -42.9(2) . . . . ?
C1_1 C2_1 C1_3 C2_3 141.94(19) . . . . ?
C3_1 C2_1 C1_3 C3_3 76.5(2) . . . . ?
C1_1 C2_1 C1_3 C3_3 -98.7(2) . . . . ?
C30_1 C31_1 C1_4 C2_4 52.3(2) . . . . ?
C22_1 C31_1 C1_4 C2_4 -126.94(19) . . . . ?
C30_1 C31_1 C1_4 C6_4 -129.2(2) . . . . ?
C22_1 C31_1 C1_4 C6_4 51.5(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.4(3) . . . . ?
C31_1 C1_4 C2_4 C3_4 178.93(18) . . . . ?
C1_4 C2_4 C3_4 C4_4 -2.1(3) . . . . ?
C2_4 C3_4 C4_4 O1_4 -178.24(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.4(3) . . . . ?
O1_4 C4_4 C5_4 C6_4 179.49(17) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.1(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.6(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.0(3) . . . . ?
C31_1 C1_4 C6_4 C5_4 -177.56(17) . . . . ?
C3_4 C4_4 O1_4 C7_4 4.3(3) . . . . ?
C5_4 C4_4 O1_4 C7_4 -176.38(18) . . . . ?
C26_1 C25_1 C1_5 C2_5 -134.69(18) . . . . ?
C24_1 C25_1 C1_5 C2_5 36.6(2) . . . . ?
C26_1 C25_1 C1_5 C6_5 40.5(2) . . . . ?
C24_1 C25_1 C1_5 C6_5 -148.21(17) . . . . ?
C6_5 C1_5 C2_5 C3_5 3.3(2) . . . . ?
C25_1 C1_5 C2_5 C3_5 178.78(15) . . . . ?
C1_5 C2_5 C3_5 C4_5 -2.8(3) . . . . ?
C2_5 C3_5 C4_5 O1_5 -178.57(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.1(3) . . . . ?
O1_5 C4_5 C5_5 C6_5 -179.00(16) . . . . ?
C3_5 C4_5 C5_5 C6_5 2.4(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.9(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.9(3) . . . . ?
C25_1 C1_5 C6_5 C5_5 -176.30(16) . . . . ?
C3_5 C4_5 O1_5 C7_5 -19.5(2) . . . . ?
C5_5 C4_5 O1_5 C7_5 162.02(17) . . . . ?
C7_1 C8_1 C1_6 C6_6 -53.3(2) . . . . ?
C9_1 C8_1 C1_6 C6_6 129.09(17) . . . . ?
C7_1 C8_1 C1_6 C2_6 123.45(19) . . . . ?
C9_1 C8_1 C1_6 C2_6 -54.1(2) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.1(3) . . . . ?
C8_1 C1_6 C2_6 C3_6 -176.83(16) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.4(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.7(3) . . . . ?
C2_6 C3_6 C4_6 O1_6 -179.00(16) . . . . ?
O1_6 C4_6 C5_6 C6_6 179.05(16) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.6(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.2(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.0(2) . . . . ?
C8_1 C1_6 C6_6 C5_6 176.96(15) . . . . ?
C5_6 C4_6 O1_6 C7_6 3.7(3) . . . . ?
C3_6 C4_6 O1_6 C7_6 -176.62(16) . . . . ?
C13_1 C12_1 C1_7 C6_7 -113.03(18) . . . . ?
C11_1 C12_1 C1_7 C6_7 57.2(2) . . . . ?
C13_1 C12_1 C1_7 C2_7 62.7(2) . . . . ?
C11_1 C12_1 C1_7 C2_7 -127.09(18) . . . . ?
C6_7 C1_7 C2_7 C3_7 -1.3(3) . . . . ?
C12_1 C1_7 C2_7 C3_7 -177.10(16) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.2(3) . . . . ?
C2_7 C3_7 C4_7 O1_7 -178.45(16) . . . . ?
C2_7 C3_7 C4_7 C5_7 1.3(3) . . . . ?
O1_7 C4_7 C5_7 C6_7 178.15(16) . . . . ?
C3_7 C4_7 C5_7 C6_7 -1.6(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 0.4(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.0(2) . . . . ?
C12_1 C1_7 C6_7 C5_7 176.95(15) . . . . ?
C5_7 C4_7 O1_7 C7_7 2.8(3) . . . . ?
C3_7 C4_7 O1_7 C7_7 -177.44(17) . . . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033




