# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2022

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

data_C6BP_TEMPO_0m
_database_code_depnum_ccdc_archive 'CCDC 2189450'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 N O3'
_chemical_formula_weight         436.59

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'
N N 0.0061 0.0033 '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      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                   5.6017(3)
_cell_length_b                   8.0854(5)
_cell_length_c                   27.3009(18)
_cell_angle_alpha                82.667(3)
_cell_angle_beta                 87.626(3)
_cell_angle_gamma                81.944(4)
_cell_volume                     1213.95(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.5638
_cell_measurement_theta_max      30.5557

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            25753
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6003
_reflns_number_gt                4887
_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       'Apex4 v2021.10-RC10 (Bruker, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2015, 2018), 
SHELXLE Rev1275 (Hübschle et al., 2011)
;
_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)+(0.0548P)²+0.7722P] 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         6003
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.8895(2) 1.01638(14) 0.18114(4) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.8965(3) 1.22706(18) 0.22692(5) 0.0417(4) Uani 1 1 d . . . . .
O3 O 1.6303(2) 1.42464(16) 0.05724(5) 0.0273(3) Uani 1 1 d . . . . .
N1 N 1.4672(2) 1.36662(16) 0.08645(5) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.7519(3) 0.64200(19) 0.26069(6) 0.0227(3) Uani 1 1 d . . . . .
H1 H 0.823365 0.528466 0.268488 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8749(3) 0.7530(2) 0.22971(6) 0.0235(3) Uani 1 1 d . . . . .
H2 H 1.030034 0.715949 0.216545 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7698(3) 0.91841(19) 0.21814(6) 0.0210(3) Uani 1 1 d . . . . .
C4 C 0.5491(3) 0.97697(19) 0.23867(6) 0.0221(3) Uani 1 1 d . . . . .
H4 H 0.482302 1.091884 0.231792 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4266(3) 0.86490(19) 0.26956(6) 0.0211(3) Uani 1 1 d . . . . .
H5 H 0.274054 0.903843 0.283503 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5248(3) 0.69493(19) 0.28051(6) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.3810(3) 0.57456(19) 0.30998(6) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.2252(3) 0.6218(2) 0.34883(6) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.221592 0.730379 0.358878 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0765(3) 0.5123(2) 0.37277(6) 0.0278(4) Uani 1 1 d . . . . .
H9 H -0.027961 0.547801 0.398847 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0763(3) 0.3507(2) 0.35952(6) 0.0233(3) Uani 1 1 d . . . . .
C11 C 0.2379(3) 0.3026(2) 0.32206(6) 0.0247(3) Uani 1 1 d . . . . .
H11 H 0.245821 0.192524 0.312882 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3878(3) 0.4114(2) 0.29777(6) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.496349 0.374344 0.272509 0.028 Uiso 1 1 calc R U . . .
C13 C -0.0986(4) 0.2385(2) 0.38519(7) 0.0285(4) Uani 1 1 d . . . . .
H13A H -0.261935 0.303824 0.384830 0.034 Uiso 1 1 calc R U . . .
H13B H -0.052784 0.208248 0.420157 0.034 Uiso 1 1 calc R U . . .
C14 C -0.1103(4) 0.0774(2) 0.36276(7) 0.0298(4) Uani 1 1 d . . . . .
H14A H 0.050416 0.008463 0.364836 0.036 Uiso 1 1 calc R U . . .
H14B H -0.148159 0.106704 0.327347 0.036 Uiso 1 1 calc R U . . .
C15 C -0.2979(4) -0.0284(2) 0.38780(7) 0.0308(4) Uani 1 1 d . . . . .
H15A H -0.455479 0.044161 0.388475 0.037 Uiso 1 1 calc R U . . .
H15B H -0.314879 -0.118687 0.367401 0.037 Uiso 1 1 calc R U . . .
C16 C -0.2404(3) -0.1087(2) 0.44024(7) 0.0284(4) Uani 1 1 d . . . . .
H16A H -0.231591 -0.018826 0.461305 0.034 Uiso 1 1 calc R U . . .
H16B H -0.080177 -0.178205 0.440076 0.034 Uiso 1 1 calc R U . . .
C17 C -0.4271(4) -0.2185(2) 0.46252(7) 0.0353(4) Uani 1 1 d . . . . .
H17A H -0.586117 -0.147955 0.463781 0.042 Uiso 1 1 calc R U . . .
H17B H -0.440305 -0.305589 0.440731 0.042 Uiso 1 1 calc R U . . .
C18 C -0.3663(5) -0.3044(3) 0.51423(8) 0.0494(6) Uani 1 1 d . . . . .
H18A H -0.211576 -0.377572 0.513116 0.074 Uiso 1 1 calc R U . . .
H18B H -0.492994 -0.372080 0.526718 0.074 Uiso 1 1 calc R U . . .
H18C H -0.355096 -0.218994 0.536157 0.074 Uiso 1 1 calc R U . . .
C19 C 0.9438(3) 1.16866(19) 0.18907(6) 0.0207(3) Uani 1 1 d . . . . .
C20 C 1.0677(3) 1.25213(18) 0.14395(6) 0.0181(3) Uani 1 1 d . . . . .
H20 H 0.941777 1.302191 0.119408 0.022 Uiso 1 1 calc R U . . .
C21 C 1.1915(3) 1.39387(19) 0.15884(6) 0.0199(3) Uani 1 1 d . . . . .
H21A H 1.310874 1.345797 0.184363 0.024 Uiso 1 1 calc R U . . .
H21B H 1.069335 1.474263 0.173889 0.024 Uiso 1 1 calc R U . . .
C22 C 1.3203(3) 1.49041(19) 0.11596(6) 0.0200(3) Uani 1 1 d . . . . .
C23 C 1.1424(3) 1.6107(2) 0.08218(7) 0.0271(4) Uani 1 1 d . . . . .
H23A H 1.228281 1.653972 0.052316 0.041 Uiso 1 1 calc R U . . .
H23B H 1.070776 1.704766 0.099714 0.041 Uiso 1 1 calc R U . . .
H23C H 1.014749 1.549948 0.072967 0.041 Uiso 1 1 calc R U . . .
C24 C 1.4935(3) 1.5917(2) 0.13712(7) 0.0276(4) Uani 1 1 d . . . . .
H24A H 1.573134 1.656539 0.110022 0.041 Uiso 1 1 calc R U . . .
H24B H 1.615289 1.514713 0.156545 0.041 Uiso 1 1 calc R U . . .
H24C H 1.403251 1.668764 0.158378 0.041 Uiso 1 1 calc R U . . .
C25 C 1.2514(3) 1.12781(19) 0.11932(6) 0.0192(3) Uani 1 1 d . . . . .
H25A H 1.167645 1.038058 0.109227 0.023 Uiso 1 1 calc R U . . .
H25B H 1.373378 1.074289 0.143753 0.023 Uiso 1 1 calc R U . . .
C26 C 1.3802(3) 1.21042(19) 0.07395(6) 0.0192(3) Uani 1 1 d . . . . .
C27 C 1.2157(3) 1.2547(2) 0.02912(6) 0.0246(3) Uani 1 1 d . . . . .
H27A H 1.295939 1.322075 0.002711 0.037 Uiso 1 1 calc R U . . .
H27B H 1.063605 1.319244 0.038792 0.037 Uiso 1 1 calc R U . . .
H27C H 1.182805 1.150848 0.017289 0.037 Uiso 1 1 calc R U . . .
C28 C 1.6010(3) 1.0888(2) 0.06068(7) 0.0252(3) Uani 1 1 d . . . . .
H28A H 1.550305 0.981525 0.055256 0.038 Uiso 1 1 calc R U . . .
H28B H 1.714780 1.069785 0.087793 0.038 Uiso 1 1 calc R U . . .
H28C H 1.679260 1.137247 0.030502 0.038 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 C19 1.3543(19) . ?
O1 C3 1.4091(19) . ?
O2 C19 1.195(2) . ?
O3 N1 1.2868(17) . ?
N1 C26 1.498(2) . ?
N1 C22 1.499(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.394(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.486(2) . ?
C7 C12 1.396(2) . ?
C7 C8 1.402(2) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 C13 1.518(2) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.519(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.522(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(2) . ?
C20 C21 1.525(2) . ?
C20 C25 1.532(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.534(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.528(2) . ?
C22 C23 1.538(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.533(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.530(2) . ?
C26 C27 1.537(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C19 O1 C3 120.43(12) . . ?
O3 N1 C26 116.09(12) . . ?
O3 N1 C22 116.04(12) . . ?
C26 N1 C22 123.47(12) . . ?
C2 C1 C6 120.87(14) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.50(15) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.17(15) . . ?
C4 C3 O1 122.59(14) . . ?
C2 C3 O1 115.97(14) . . ?
C3 C4 C5 118.93(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.11(15) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.32(14) . . ?
C1 C6 C7 121.57(14) . . ?
C5 C6 C7 120.00(14) . . ?
C12 C7 C8 117.65(15) . . ?
C12 C7 C6 120.29(14) . . ?
C8 C7 C6 121.97(14) . . ?
C9 C8 C7 120.90(15) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.69(16) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 116.99(15) . . ?
C11 C10 C13 123.31(15) . . ?
C9 C10 C13 119.69(15) . . ?
C12 C11 C10 121.79(15) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 120.90(15) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C10 C13 C14 115.18(15) . . ?
C10 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C10 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 113.88(15) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 115.04(16) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 112.80(16) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.16(18) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 O1 123.15(15) . . ?
O2 C19 C20 125.74(15) . . ?
O1 C19 C20 111.10(13) . . ?
C19 C20 C21 109.24(13) . . ?
C19 C20 C25 112.57(12) . . ?
C21 C20 C25 109.91(13) . . ?
C19 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C25 C20 H20 108.3 . . ?
C20 C21 C22 114.19(13) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N1 C22 C24 107.76(13) . . ?
N1 C22 C21 109.01(12) . . ?
C24 C22 C21 108.83(14) . . ?
N1 C22 C23 109.74(14) . . ?
C24 C22 C23 109.16(13) . . ?
C21 C22 C23 112.23(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 113.26(12) . . ?
C20 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C20 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N1 C26 C28 107.84(13) . . ?
N1 C26 C25 109.32(12) . . ?
C28 C26 C25 108.67(13) . . ?
N1 C26 C27 109.61(13) . . ?
C28 C26 C27 109.13(13) . . ?
C25 C26 C27 112.18(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 C4 3.0(3) . . . . ?
C1 C2 C3 O1 -171.21(15) . . . . ?
C19 O1 C3 C4 56.9(2) . . . . ?
C19 O1 C3 C2 -128.99(16) . . . . ?
C2 C3 C4 C5 -3.1(2) . . . . ?
O1 C3 C4 C5 170.66(15) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C2 C1 C6 C5 -1.9(2) . . . . ?
C2 C1 C6 C7 174.36(15) . . . . ?
C4 C5 C6 C1 1.8(2) . . . . ?
C4 C5 C6 C7 -174.60(15) . . . . ?
C1 C6 C7 C12 -35.8(2) . . . . ?
C5 C6 C7 C12 140.38(17) . . . . ?
C1 C6 C7 C8 147.68(17) . . . . ?
C5 C6 C7 C8 -36.1(2) . . . . ?
C12 C7 C8 C9 -2.6(3) . . . . ?
C6 C7 C8 C9 173.97(16) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C8 C9 C10 C13 -177.03(17) . . . . ?
C9 C10 C11 C12 -1.9(3) . . . . ?
C13 C10 C11 C12 176.95(16) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C8 C7 C12 C11 2.6(3) . . . . ?
C6 C7 C12 C11 -174.07(15) . . . . ?
C11 C10 C13 C14 -7.8(3) . . . . ?
C9 C10 C13 C14 171.04(17) . . . . ?
C10 C13 C14 C15 -176.96(15) . . . . ?
C13 C14 C15 C16 -68.6(2) . . . . ?
C14 C15 C16 C17 -177.49(16) . . . . ?
C15 C16 C17 C18 177.89(18) . . . . ?
C3 O1 C19 O2 0.5(3) . . . . ?
C3 O1 C19 C20 -178.96(13) . . . . ?
O2 C19 C20 C21 17.4(2) . . . . ?
O1 C19 C20 C21 -163.14(13) . . . . ?
O2 C19 C20 C25 139.80(18) . . . . ?
O1 C19 C20 C25 -40.75(18) . . . . ?
C19 C20 C21 C22 -179.01(12) . . . . ?
C25 C20 C21 C22 57.02(17) . . . . ?
O3 N1 C22 C24 -45.33(17) . . . . ?
C26 N1 C22 C24 159.20(14) . . . . ?
O3 N1 C22 C21 -163.29(13) . . . . ?
C26 N1 C22 C21 41.24(18) . . . . ?
O3 N1 C22 C23 73.43(17) . . . . ?
C26 N1 C22 C23 -82.04(17) . . . . ?
C20 C21 C22 N1 -46.67(17) . . . . ?
C20 C21 C22 C24 -163.96(13) . . . . ?
C20 C21 C22 C23 75.11(17) . . . . ?
C19 C20 C25 C26 -179.42(13) . . . . ?
C21 C20 C25 C26 -57.40(17) . . . . ?
O3 N1 C26 C28 44.41(17) . . . . ?
C22 N1 C26 C28 -160.13(14) . . . . ?
O3 N1 C26 C25 162.39(12) . . . . ?
C22 N1 C26 C25 -42.16(18) . . . . ?
O3 N1 C26 C27 -74.28(16) . . . . ?
C22 N1 C26 C27 81.18(17) . . . . ?
C20 C25 C26 N1 47.88(17) . . . . ?
C20 C25 C26 C28 165.33(13) . . . . ?
C20 C25 C26 C27 -73.92(17) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_C12BP_TEMPO_0m
_database_code_depnum_ccdc_archive 'CCDC 2189451'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_C12BP_TEMPO_0m      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Six-fold commensurately modulated structure with large numbers 
of weak reflections due to pseudo-translations.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H50 N O3'
_chemical_formula_weight         520.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   5.6298(12)
_cell_length_b                   34.434(7)
_cell_length_c                   47.132(8)
_cell_angle_alpha                82.237(6)
_cell_angle_beta                 88.356(10)
_cell_angle_gamma                86.533(10)
_cell_volume                     9035(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9291
_cell_measurement_theta_min      2.5943
_cell_measurement_theta_max      69.1747

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             3420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1233
_exptl_absorpt_correction_T_max  0.3202
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            85013
_diffrn_reflns_av_unetI/netI     0.2123
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         70.097
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             32201
_reflns_number_gt                16039
_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       'Apex4 v2022.10-RC10 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2015, 2018), 
SHELXLE Rev1275(Hübschle et al., 2011)
;
_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)+(0.0001P)²+22.9187P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         32201
_refine_ls_number_parameters     2084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.1380
_refine_ls_wR_factor_ref         0.3729
_refine_ls_wR_factor_gt          0.3289
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_1 O 1.9798(7) 0.36148(12) -0.00350(7) 0.0511(10) Uani 1 1 d . . . . .
O2_1 O 2.0060(9) 0.33092(15) -0.04242(9) 0.0705(14) Uani 1 1 d . . . . .
O3_1 O 2.7387(7) 0.46176(14) -0.07476(8) 0.0551(11) Uani 1 1 d . . . . .
N1_1 N 2.5742(8) 0.43849(15) -0.06465(9) 0.0453(12) Uani 1 1 d . . . . .
C1_1 C 2.0466(11) 0.3584(2) -0.03086(11) 0.0480(15) Uani 1 1 d . . . . .
C2_1 C 2.1733(10) 0.39358(17) -0.04482(10) 0.0430(14) Uani 1 1 d . . . . .
H2_1 H 2.049853 0.413638 -0.053210 0.052 Uiso 1 1 calc R U . . .
C3_1 C 2.3165(10) 0.41253(18) -0.02381(10) 0.0467(15) Uani 1 1 d . . . . .
H3A_1 H 2.433632 0.392603 -0.014471 0.056 Uiso 1 1 calc R U . . .
H3B_1 H 2.207070 0.420965 -0.008702 0.056 Uiso 1 1 calc R U . . .
C4_1 C 2.4492(10) 0.44813(18) -0.03792(10) 0.0428(14) Uani 1 1 d . . . . .
C5_1 C 2.2772(11) 0.48425(19) -0.04526(12) 0.0522(16) Uani 1 1 d . . . . .
H5A_1 H 2.361416 0.505114 -0.056867 0.078 Uiso 1 1 calc R U . . .
H5B_1 H 2.216441 0.493562 -0.027539 0.078 Uiso 1 1 calc R U . . .
H5C_1 H 2.143953 0.477101 -0.056067 0.078 Uiso 1 1 calc R U . . .
C6_1 C 2.6348(10) 0.4574(2) -0.01764(12) 0.0520(16) Uani 1 1 d . . . . .
H6A_1 H 2.755431 0.435611 -0.014786 0.078 Uiso 1 1 calc R U . . .
H6B_1 H 2.558539 0.461298 0.000802 0.078 Uiso 1 1 calc R U . . .
H6C_1 H 2.710634 0.481437 -0.025797 0.078 Uiso 1 1 calc R U . . .
C7_1 C 2.3360(10) 0.38251(18) -0.06925(11) 0.0466(15) Uani 1 1 d . . . . .
H7A_1 H 2.454012 0.361664 -0.061338 0.056 Uiso 1 1 calc R U . . .
H7B_1 H 2.238935 0.371308 -0.082996 0.056 Uiso 1 1 calc R U . . .
C8_1 C 2.4694(10) 0.41611(19) -0.08556(11) 0.0455(14) Uani 1 1 d . . . . .
C9_1 C 2.3049(10) 0.4436(2) -0.10585(11) 0.0534(16) Uani 1 1 d . . . . .
H9A_1 H 2.384159 0.467831 -0.112494 0.080 Uiso 1 1 calc R U . . .
H9B_1 H 2.156425 0.449892 -0.095642 0.080 Uiso 1 1 calc R U . . .
H9C_1 H 2.269272 0.430546 -0.122347 0.080 Uiso 1 1 calc R U . . .
C10_1 C 2.6715(11) 0.3991(2) -0.10306(12) 0.0557(17) Uani 1 1 d . . . . .
H10A_1 H 2.751919 0.420562 -0.114535 0.084 Uiso 1 1 calc R U . . .
H10B_1 H 2.607311 0.382238 -0.115771 0.084 Uiso 1 1 calc R U . . .
H10C_1 H 2.785635 0.383663 -0.090141 0.084 Uiso 1 1 calc R U . . .
C11_1 C 1.8449(11) 0.33204(18) 0.01275(11) 0.0466(15) Uani 1 1 d . . . . .
C12_1 C 1.9194(11) 0.31966(18) 0.04028(11) 0.0471(14) Uani 1 1 d . . . . .
H12_1 H 2.061340 0.328671 0.046895 0.057 Uiso 1 1 calc R U . . .
C13_1 C 1.7835(11) 0.29376(18) 0.05824(11) 0.0481(15) Uani 1 1 d . . . . .
H13_1 H 1.833252 0.285292 0.077276 0.058 Uiso 1 1 calc R U . . .
C14_1 C 1.5760(11) 0.28005(17) 0.04879(11) 0.0443(14) Uani 1 1 d . . . . .
C15_1 C 1.5099(11) 0.29285(19) 0.02061(11) 0.0505(15) Uani 1 1 d . . . . .
H15_1 H 1.368911 0.283927 0.013677 0.061 Uiso 1 1 calc R U . . .
C16_1 C 1.6473(11) 0.31861(19) 0.00230(11) 0.0499(15) Uani 1 1 d . . . . .
H16_1 H 1.603125 0.326523 -0.017019 0.060 Uiso 1 1 calc R U . . .
C17_1 C 1.4189(11) 0.25351(18) 0.06721(12) 0.0489(15) Uani 1 1 d . . . . .
C18_1 C 1.3818(12) 0.2567(2) 0.09610(12) 0.0563(16) Uani 1 1 d . . . . .
H18_1 H 1.467273 0.274696 0.104845 0.068 Uiso 1 1 calc R U . . .
C19_1 C 1.2166(13) 0.2330(2) 0.11251(13) 0.0606(18) Uani 1 1 d . . . . .
H19_1 H 1.193315 0.235253 0.132285 0.073 Uiso 1 1 calc R U . . .
C20_1 C 1.0871(12) 0.2065(2) 0.10013(13) 0.0553(16) Uani 1 1 d . . . . .
C21_1 C 1.1344(13) 0.2034(2) 0.07161(13) 0.0625(18) Uani 1 1 d . . . . .
H21_1 H 1.053548 0.184782 0.062881 0.075 Uiso 1 1 calc R U . . .
C22_1 C 1.2942(12) 0.2261(2) 0.05535(13) 0.0598(18) Uani 1 1 d . . . . .
H22_1 H 1.319905 0.223063 0.035746 0.072 Uiso 1 1 calc R U . . .
C23_1 C 0.8970(12) 0.1819(2) 0.11589(12) 0.0574(17) Uani 1 1 d . . . . .
H23A_1 H 0.743204 0.190227 0.106641 0.069 Uiso 1 1 calc R U . . .
H23B_1 H 0.934269 0.154249 0.112928 0.069 Uiso 1 1 calc R U . . .
C24_1 C 0.8624(13) 0.1829(2) 0.14745(13) 0.0623(18) Uani 1 1 d . . . . .
H24A_1 H 0.817259 0.210188 0.150873 0.075 Uiso 1 1 calc R U . . .
H24B_1 H 1.014426 0.174789 0.157170 0.075 Uiso 1 1 calc R U . . .
C25_1 C 0.6699(12) 0.1560(2) 0.16028(12) 0.0553(16) Uani 1 1 d . . . . .
H25A_1 H 0.515326 0.165783 0.151765 0.066 Uiso 1 1 calc R U . . .
H25B_1 H 0.707174 0.129375 0.154967 0.066 Uiso 1 1 calc R U . . .
C26_1 C 0.6452(12) 0.15295(19) 0.19256(12) 0.0538(16) Uani 1 1 d . . . . .
H26A_1 H 0.601912 0.179392 0.197808 0.065 Uiso 1 1 calc R U . . .
H26B_1 H 0.801478 0.144133 0.201020 0.065 Uiso 1 1 calc R U . . .
C27_1 C 0.4602(11) 0.12493(19) 0.20558(12) 0.0514(15) Uani 1 1 d . . . . .
H27A_1 H 0.302618 0.134479 0.197816 0.062 Uiso 1 1 calc R U . . .
H27B_1 H 0.499181 0.098806 0.199541 0.062 Uiso 1 1 calc R U . . .
C28_1 C 0.4433(11) 0.12041(19) 0.23795(12) 0.0507(15) Uani 1 1 d . . . . .
H28A_1 H 0.415802 0.146793 0.243969 0.061 Uiso 1 1 calc R U . . .
H28B_1 H 0.598113 0.109215 0.245666 0.061 Uiso 1 1 calc R U . . .
C29_1 C 0.2483(11) 0.09461(19) 0.25132(11) 0.0488(15) Uani 1 1 d . . . . .
H29A_1 H 0.094471 0.104770 0.242774 0.059 Uiso 1 1 calc R U . . .
H29B_1 H 0.281371 0.067706 0.246449 0.059 Uiso 1 1 calc R U . . .
C30_1 C 0.2247(11) 0.09258(19) 0.28366(12) 0.0514(15) Uani 1 1 d . . . . .
H30A_1 H 0.194176 0.119535 0.288555 0.062 Uiso 1 1 calc R U . . .
H30B_1 H 0.377748 0.082030 0.292232 0.062 Uiso 1 1 calc R U . . .
C31_1 C 0.0274(11) 0.06731(19) 0.29699(11) 0.0494(15) Uani 1 1 d . . . . .
H31A_1 H 0.059923 0.040221 0.292468 0.059 Uiso 1 1 calc R U . . .
H31B_1 H -0.125083 0.077494 0.288080 0.059 Uiso 1 1 calc R U . . .
C32_1 C -0.0005(11) 0.0660(2) 0.32951(11) 0.0523(16) Uani 1 1 d . . . . .
H32A_1 H 0.151217 0.055484 0.338451 0.063 Uiso 1 1 calc R U . . .
H32B_1 H -0.031401 0.093084 0.334060 0.063 Uiso 1 1 calc R U . . .
C33_1 C -0.1988(13) 0.0412(2) 0.34258(13) 0.0625(18) Uani 1 1 d . . . . .
H33A_1 H -0.167329 0.014021 0.338124 0.075 Uiso 1 1 calc R U . . .
H33B_1 H -0.350324 0.051552 0.333533 0.075 Uiso 1 1 calc R U . . .
C34_1 C -0.2279(14) 0.0400(2) 0.37488(13) 0.074(2) Uani 1 1 d . . . . .
H34A_1 H -0.269677 0.066526 0.379459 0.111 Uiso 1 1 calc R U . . .
H34B_1 H -0.078120 0.030082 0.384052 0.111 Uiso 1 1 calc R U . . .
H34C_1 H -0.354537 0.022649 0.381937 0.111 Uiso 1 1 calc R U . . .
O1_2 O 1.7671(8) 0.34460(12) 0.16817(8) 0.0517(11) Uani 1 1 d . . . . .
O2_2 O 1.8491(10) 0.31064(16) 0.13199(10) 0.0827(17) Uani 1 1 d . . . . .
O3_2 O 2.5384(7) 0.44776(13) 0.10083(8) 0.0511(10) Uani 1 1 d . . . . .
N1_2 N 2.3768(8) 0.42345(15) 0.11028(9) 0.0430(11) Uani 1 1 d . . . . .
C1_2 C 1.8609(11) 0.34055(19) 0.14206(12) 0.0485(15) Uani 1 1 d . . . . .
C2_2 C 1.9820(10) 0.37636(17) 0.12876(10) 0.0426(14) Uani 1 1 d . . . . .
H2_2 H 1.855652 0.396158 0.120774 0.051 Uiso 1 1 calc R U . . .
C3_2 C 2.1210(10) 0.39517(17) 0.15031(10) 0.0433(14) Uani 1 1 d . . . . .
H3A_2 H 2.009882 0.402291 0.165686 0.052 Uiso 1 1 calc R U . . .
H3B_2 H 2.241832 0.375537 0.159204 0.052 Uiso 1 1 calc R U . . .
C4_2 C 2.2456(10) 0.43181(18) 0.13716(11) 0.0422(13) Uani 1 1 d . . . . .
C5_2 C 2.0718(11) 0.46755(18) 0.13058(12) 0.0495(15) Uani 1 1 d . . . . .
H5A_2 H 2.153983 0.488902 0.119265 0.074 Uiso 1 1 calc R U . . .
H5B_2 H 2.011225 0.476128 0.148562 0.074 Uiso 1 1 calc R U . . .
H5C_2 H 1.938637 0.460529 0.119706 0.074 Uiso 1 1 calc R U . . .
C6_2 C 2.4316(11) 0.44131(19) 0.15793(12) 0.0505(15) Uani 1 1 d . . . . .
H6A_2 H 2.555709 0.419987 0.160338 0.076 Uiso 1 1 calc R U . . .
H6B_2 H 2.354811 0.444149 0.176518 0.076 Uiso 1 1 calc R U . . .
H6C_2 H 2.503191 0.465886 0.150209 0.076 Uiso 1 1 calc R U . . .
C7_2 C 2.1448(10) 0.36724(17) 0.10415(11) 0.0442(14) Uani 1 1 d . . . . .
H7A_2 H 2.049723 0.356238 0.090121 0.053 Uiso 1 1 calc R U . . .
H7B_2 H 2.266069 0.346639 0.111589 0.053 Uiso 1 1 calc R U . . .
C8_2 C 2.2722(10) 0.40183(18) 0.08856(10) 0.0426(14) Uani 1 1 d . . . . .
C9_2 C 2.1065(10) 0.42985(19) 0.06901(11) 0.0517(16) Uani 1 1 d . . . . .
H9A_2 H 2.185819 0.454164 0.062612 0.078 Uiso 1 1 calc R U . . .
H9B_2 H 1.959537 0.435905 0.079590 0.078 Uiso 1 1 calc R U . . .
H9C_2 H 2.068262 0.417403 0.052324 0.078 Uiso 1 1 calc R U . . .
C10_2 C 2.4785(11) 0.3870(2) 0.07032(12) 0.0540(16) Uani 1 1 d . . . . .
H10A_2 H 2.418402 0.370277 0.057215 0.081 Uiso 1 1 calc R U . . .
H10B_2 H 2.596735 0.371856 0.082818 0.081 Uiso 1 1 calc R U . . .
H10C_2 H 2.552509 0.409453 0.059242 0.081 Uiso 1 1 calc R U . . .
C11_2 C 1.6412(11) 0.31440(17) 0.18470(11) 0.0448(14) Uani 1 1 d . . . . .
C12_2 C 1.7139(10) 0.30409(17) 0.21242(11) 0.0444(14) Uani 1 1 d . . . . .
H12_2 H 1.854819 0.313828 0.218719 0.053 Uiso 1 1 calc R U . . .
C13_2 C 1.5775(10) 0.27909(18) 0.23119(11) 0.0449(14) Uani 1 1 d . . . . .
H13_2 H 1.626780 0.271944 0.250388 0.054 Uiso 1 1 calc R U . . .
C14_2 C 1.3699(10) 0.26436(16) 0.22233(11) 0.0396(13) Uani 1 1 d . . . . .
C15_2 C 1.3084(11) 0.27403(18) 0.19372(12) 0.0489(15) Uani 1 1 d . . . . .
H15_2 H 1.171957 0.263502 0.186946 0.059 Uiso 1 1 calc R U . . .
C16_2 C 1.4459(11) 0.29921(18) 0.17466(11) 0.0480(15) Uani 1 1 d . . . . .
H16_2 H 1.403576 0.305537 0.155144 0.058 Uiso 1 1 calc R U . . .
C17_2 C 1.2120(11) 0.24052(17) 0.24273(11) 0.0449(14) Uani 1 1 d . . . . .
C18_2 C 1.1831(11) 0.24674(18) 0.27087(12) 0.0467(14) Uani 1 1 d . . . . .
H18_2 H 1.274800 0.265591 0.277808 0.056 Uiso 1 1 calc R U . . .
C19_2 C 1.0223(11) 0.22609(19) 0.28965(12) 0.0529(16) Uani 1 1 d . . . . .
H19_2 H 1.007604 0.231129 0.308971 0.063 Uiso 1 1 calc R U . . .
C20_2 C 0.8844(11) 0.19836(18) 0.28032(12) 0.0491(15) Uani 1 1 d . . . . .
C21_2 C 0.9197(11) 0.19147(18) 0.25227(12) 0.0505(15) Uani 1 1 d . . . . .
H21_2 H 0.831791 0.172043 0.245458 0.061 Uiso 1 1 calc R U . . .
C22_2 C 1.0793(11) 0.21193(18) 0.23354(12) 0.0506(15) Uani 1 1 d . . . . .
H22_2 H 1.097548 0.206303 0.214386 0.061 Uiso 1 1 calc R U . . .
C23_2 C 0.6983(11) 0.17581(19) 0.29843(12) 0.0514(15) Uani 1 1 d . . . . .
H23A_2 H 0.733530 0.147571 0.297150 0.062 Uiso 1 1 calc R U . . .
H23B_2 H 0.542548 0.183125 0.289372 0.062 Uiso 1 1 calc R U . . .
C24_2 C 0.6678(12) 0.1803(2) 0.32998(12) 0.0559(17) Uani 1 1 d . . . . .
H24A_2 H 0.623416 0.208085 0.331941 0.067 Uiso 1 1 calc R U . . .
H24B_2 H 0.820884 0.173060 0.339693 0.067 Uiso 1 1 calc R U . . .
C25_2 C 0.4768(11) 0.1545(2) 0.34434(12) 0.0537(16) Uani 1 1 d . . . . .
H25A_2 H 0.513518 0.127280 0.340194 0.064 Uiso 1 1 calc R U . . .
H25B_2 H 0.322244 0.163603 0.335563 0.064 Uiso 1 1 calc R U . . .
C26_2 C 0.4494(11) 0.1536(2) 0.37677(12) 0.0548(16) Uani 1 1 d . . . . .
H26A_2 H 0.604472 0.145176 0.385666 0.066 Uiso 1 1 calc R U . . .
H26B_2 H 0.405959 0.180545 0.381048 0.066 Uiso 1 1 calc R U . . .
C27_2 C 0.2614(11) 0.1262(2) 0.39021(11) 0.0527(16) Uani 1 1 d . . . . .
H27A_2 H 0.104395 0.136079 0.382404 0.063 Uiso 1 1 calc R U . . .
H27B_2 H 0.297388 0.099907 0.384364 0.063 Uiso 1 1 calc R U . . .
C28_2 C 0.2437(11) 0.1220(2) 0.42273(11) 0.0539(16) Uani 1 1 d . . . . .
H28A_2 H 0.399591 0.111725 0.430646 0.065 Uiso 1 1 calc R U . . .
H28B_2 H 0.208978 0.148296 0.428687 0.065 Uiso 1 1 calc R U . . .
C29_2 C 0.0534(12) 0.0950(2) 0.43540(11) 0.0556(17) Uani 1 1 d . . . . .
H29A_2 H 0.085320 0.069024 0.428860 0.067 Uiso 1 1 calc R U . . .
H29B_2 H -0.102931 0.105803 0.427926 0.067 Uiso 1 1 calc R U . . .
C30_2 C 0.0390(11) 0.0894(2) 0.46829(11) 0.0538(16) Uani 1 1 d . . . . .
H30A_2 H 0.196543 0.079324 0.475785 0.065 Uiso 1 1 calc R U . . .
H30B_2 H 0.002507 0.115314 0.474834 0.065 Uiso 1 1 calc R U . . .
C31_2 C -0.1474(12) 0.06148(19) 0.48090(11) 0.0529(16) Uani 1 1 d . . . . .
H31A_2 H -0.305827 0.072270 0.474092 0.063 Uiso 1 1 calc R U . . .
H31B_2 H -0.115408 0.036023 0.473550 0.063 Uiso 1 1 calc R U . . .
C32_2 C -0.1558(12) 0.0542(2) 0.51339(12) 0.0560(17) Uani 1 1 d . . . . .
H32A_2 H 0.003475 0.043935 0.520228 0.067 Uiso 1 1 calc R U . . .
H32B_2 H -0.191347 0.079580 0.520751 0.067 Uiso 1 1 calc R U . . .
C33_2 C -0.3373(12) 0.0259(2) 0.52574(12) 0.0552(16) Uani 1 1 d . . . . .
H33A_2 H -0.302171 0.000527 0.518320 0.066 Uiso 1 1 calc R U . . .
H33B_2 H -0.496648 0.036198 0.518991 0.066 Uiso 1 1 calc R U . . .
C34_2 C -0.3445(14) 0.0184(2) 0.55851(14) 0.074(2) Uani 1 1 d . . . . .
H34A_2 H -0.465192 -0.000345 0.564974 0.111 Uiso 1 1 calc R U . . .
H34B_2 H -0.384693 0.043196 0.566096 0.111 Uiso 1 1 calc R U . . .
H34C_2 H -0.188408 0.007700 0.565431 0.111 Uiso 1 1 calc R U . . .
O1_3 O 1.5480(8) 0.34310(13) 0.33534(8) 0.0573(12) Uani 1 1 d . . . . .
O2_3 O 1.6407(10) 0.30430(16) 0.30249(11) 0.0860(18) Uani 1 1 d . . . . .
O3_3 O 2.3218(7) 0.43984(13) 0.26282(8) 0.0511(10) Uani 1 1 d . . . . .
N1_3 N 2.1610(8) 0.41630(14) 0.27381(9) 0.0409(11) Uani 1 1 d . . . . .
C1_3 C 1.6474(11) 0.33557(18) 0.31036(11) 0.0443(14) Uani 1 1 d . . . . .
C2_3 C 1.7667(10) 0.37045(18) 0.29509(11) 0.0443(14) Uani 1 1 d . . . . .
H2_3 H 1.640243 0.389457 0.286116 0.053 Uiso 1 1 calc R U . . .
C3_3 C 1.9076(10) 0.39166(17) 0.31493(10) 0.0415(13) Uani 1 1 d . . . . .
H3A_3 H 2.028683 0.372760 0.324605 0.050 Uiso 1 1 calc R U . . .
H3B_3 H 1.797775 0.400356 0.329910 0.050 Uiso 1 1 calc R U . . .
C4_3 C 2.0328(10) 0.42726(17) 0.30004(10) 0.0409(13) Uani 1 1 d . . . . .
C5_3 C 1.8562(10) 0.46254(18) 0.29165(12) 0.0497(15) Uani 1 1 d . . . . .
H5A_3 H 1.935829 0.482617 0.278674 0.075 Uiso 1 1 calc R U . . .
H5B_3 H 1.799778 0.473559 0.308911 0.075 Uiso 1 1 calc R U . . .
H5C_3 H 1.720567 0.453930 0.282030 0.075 Uiso 1 1 calc R U . . .
C6_3 C 2.2175(10) 0.43902(19) 0.31971(11) 0.0499(15) Uani 1 1 d . . . . .
H6A_3 H 2.343094 0.418018 0.322945 0.075 Uiso 1 1 calc R U . . .
H6B_3 H 2.141480 0.443394 0.338058 0.075 Uiso 1 1 calc R U . . .
H6C_3 H 2.287137 0.463227 0.310788 0.075 Uiso 1 1 calc R U . . .
C7_3 C 1.9310(10) 0.35838(17) 0.27137(11) 0.0433(14) Uani 1 1 d . . . . .
H7A_3 H 1.836895 0.345544 0.258247 0.052 Uiso 1 1 calc R U . . .
H7B_3 H 2.052491 0.338623 0.279978 0.052 Uiso 1 1 calc R U . . .
C8_3 C 2.0582(10) 0.39174(18) 0.25382(10) 0.0433(14) Uani 1 1 d . . . . .
C9_3 C 1.8927(10) 0.4177(2) 0.23268(11) 0.0518(16) Uani 1 1 d . . . . .
H9A_3 H 1.974777 0.440923 0.224213 0.078 Uiso 1 1 calc R U . . .
H9B_3 H 1.748162 0.425950 0.242892 0.078 Uiso 1 1 calc R U . . .
H9C_3 H 1.849666 0.402751 0.217498 0.078 Uiso 1 1 calc R U . . .
C10_3 C 2.2646(11) 0.37495(19) 0.23686(11) 0.0515(15) Uani 1 1 d . . . . .
H10A_3 H 2.204496 0.357399 0.224336 0.077 Uiso 1 1 calc R U . . .
H10B_3 H 2.379048 0.360202 0.250099 0.077 Uiso 1 1 calc R U . . .
H10C_3 H 2.343225 0.396424 0.225203 0.077 Uiso 1 1 calc R U . . .
C11_3 C 1.4290(11) 0.31398(17) 0.35399(11) 0.0468(14) Uani 1 1 d . . . . .
C12_3 C 1.5074(11) 0.30769(18) 0.38172(12) 0.0475(14) Uani 1 1 d . . . . .
H12_3 H 1.645571 0.319386 0.386909 0.057 Uiso 1 1 calc R U . . .
C13_3 C 1.3789(10) 0.28381(18) 0.40186(11) 0.0460(14) Uani 1 1 d . . . . .
H13_3 H 1.432359 0.279064 0.421023 0.055 Uiso 1 1 calc R U . . .
C14_3 C 1.1762(10) 0.26668(17) 0.39509(11) 0.0422(13) Uani 1 1 d . . . . .
C15_3 C 1.1102(11) 0.27220(18) 0.36630(11) 0.0483(15) Uani 1 1 d . . . . .
H15_3 H 0.976503 0.259627 0.360793 0.058 Uiso 1 1 calc R U . . .
C16_3 C 1.2378(11) 0.29586(18) 0.34560(11) 0.0489(15) Uani 1 1 d . . . . .
H16_3 H 1.192978 0.299331 0.326101 0.059 Uiso 1 1 calc R U . . .
C17_3 C 1.0200(12) 0.24564(19) 0.41744(11) 0.0504(15) Uani 1 1 d . . . . .
C18_3 C 0.9914(11) 0.25902(19) 0.44416(11) 0.0499(15) Uani 1 1 d . . . . .
H18_3 H 1.088053 0.278936 0.448683 0.060 Uiso 1 1 calc R U . . .
C19_3 C 0.8247(11) 0.2437(2) 0.46412(12) 0.0554(17) Uani 1 1 d . . . . .
H19_3 H 0.811238 0.253205 0.482145 0.066 Uiso 1 1 calc R U . . .
C20_3 C 0.6766(12) 0.21495(19) 0.45856(12) 0.0526(16) Uani 1 1 d . . . . .
C21_3 C 0.7146(12) 0.2000(2) 0.43284(12) 0.0565(17) Uani 1 1 d . . . . .
H21_3 H 0.627136 0.178626 0.429015 0.068 Uiso 1 1 calc R U . . .
C22_3 C 0.8795(11) 0.2159(2) 0.41243(12) 0.0531(16) Uani 1 1 d . . . . .
H22_3 H 0.895195 0.205959 0.394588 0.064 Uiso 1 1 calc R U . . .
C23_3 C 0.4733(12) 0.2030(2) 0.47885(13) 0.0610(18) Uani 1 1 d . . . . .
H23A_3 H 0.429152 0.225187 0.489635 0.073 Uiso 1 1 calc R U . . .
H23B_3 H 0.334940 0.199367 0.467166 0.073 Uiso 1 1 calc R U . . .
C24_3 C 0.5102(11) 0.16659(19) 0.50026(12) 0.0534(16) Uani 1 1 d . . . . .
H24A_3 H 0.654707 0.168519 0.511367 0.064 Uiso 1 1 calc R U . . .
H24B_3 H 0.534015 0.143291 0.490066 0.064 Uiso 1 1 calc R U . . .
C25_3 C 0.2932(11) 0.1618(2) 0.52074(12) 0.0530(16) Uani 1 1 d . . . . .
H25A_3 H 0.275119 0.185082 0.531048 0.064 Uiso 1 1 calc R U . . .
H25B_3 H 0.149491 0.161772 0.509131 0.064 Uiso 1 1 calc R U . . .
C26_3 C 0.3010(11) 0.1253(2) 0.54271(12) 0.0526(16) Uani 1 1 d . . . . .
H26A_3 H 0.451082 0.123678 0.553372 0.063 Uiso 1 1 calc R U . . .
H26B_3 H 0.298953 0.101797 0.532788 0.063 Uiso 1 1 calc R U . . .
C27_3 C 0.0888(11) 0.1259(2) 0.56387(11) 0.0522(16) Uani 1 1 d . . . . .
H27A_3 H 0.086580 0.150493 0.572599 0.063 Uiso 1 1 calc R U . . .
H27B_3 H -0.059574 0.126428 0.553010 0.063 Uiso 1 1 calc R U . . .
C28_3 C 0.0876(11) 0.0915(2) 0.58781(12) 0.0531(16) Uani 1 1 d . . . . .
H28A_3 H 0.237547 0.090041 0.598467 0.064 Uiso 1 1 calc R U . . .
H28B_3 H 0.079797 0.066747 0.579414 0.064 Uiso 1 1 calc R U . . .
C29_3 C -0.1240(11) 0.0956(2) 0.60853(11) 0.0528(16) Uani 1 1 d . . . . .
H29A_3 H -0.115948 0.120631 0.616523 0.063 Uiso 1 1 calc R U . . .
H29B_3 H -0.272802 0.097162 0.597625 0.063 Uiso 1 1 calc R U . . .
C30_3 C -0.1366(11) 0.0623(2) 0.63325(12) 0.0532(16) Uani 1 1 d . . . . .
H30A_3 H 0.014333 0.059875 0.643783 0.064 Uiso 1 1 calc R U . . .
H30B_3 H -0.153334 0.037337 0.625419 0.064 Uiso 1 1 calc R U . . .
C31_3 C -0.3435(11) 0.0685(2) 0.65408(11) 0.0534(16) Uani 1 1 d . . . . .
H31A_3 H -0.327790 0.093796 0.661445 0.064 Uiso 1 1 calc R U . . .
H31B_3 H -0.493800 0.070580 0.643448 0.064 Uiso 1 1 calc R U . . .
C32_3 C -0.3610(12) 0.03640(19) 0.67938(12) 0.0529(16) Uani 1 1 d . . . . .
H32A_3 H -0.210697 0.034053 0.690035 0.063 Uiso 1 1 calc R U . . .
H32B_3 H -0.379773 0.011088 0.672160 0.063 Uiso 1 1 calc R U . . .
C33_3 C -0.5682(12) 0.0440(2) 0.69987(12) 0.0603(18) Uani 1 1 d . . . . .
H33A_3 H -0.551600 0.069611 0.706719 0.072 Uiso 1 1 calc R U . . .
H33B_3 H -0.718892 0.045692 0.689323 0.072 Uiso 1 1 calc R U . . .
C34_3 C -0.5823(14) 0.0122(2) 0.72564(13) 0.073(2) Uani 1 1 d . . . . .
H34A_3 H -0.611303 -0.012865 0.719119 0.109 Uiso 1 1 calc R U . . .
H34B_3 H -0.712712 0.019367 0.738515 0.109 Uiso 1 1 calc R U . . .
H34C_3 H -0.431842 0.009808 0.735867 0.109 Uiso 1 1 calc R U . . .
C1_4 C 1.4581(10) 0.34402(18) 0.48379(12) 0.0451(14) Uani 1 1 d . . . . .
C2_4 C 1.5758(10) 0.37872(18) 0.46807(10) 0.0441(14) Uani 1 1 d . . . . .
H2_4 H 1.449099 0.397719 0.459151 0.053 Uiso 1 1 calc R U . . .
C3_4 C 1.7238(10) 0.40014(17) 0.48709(10) 0.0428(13) Uani 1 1 d . . . . .
H3A_4 H 1.845960 0.381298 0.496612 0.051 Uiso 1 1 calc R U . . .
H3B_4 H 1.618725 0.409610 0.502223 0.051 Uiso 1 1 calc R U . . .
O1_4 O 1.3823(7) 0.35045(12) 0.51073(7) 0.0477(10) Uani 1 1 d . . . . .
O2_4 O 1.4231(9) 0.31406(14) 0.47461(9) 0.0663(13) Uani 1 1 d . . . . .
O3_4 O 2.1326(7) 0.44558(13) 0.43267(7) 0.0495(10) Uani 1 1 d . . . . .
N1_4 N 1.9726(8) 0.42261(14) 0.44455(9) 0.0415(11) Uani 1 1 d . . . . .
C4_4 C 1.8474(10) 0.43501(17) 0.47075(10) 0.0408(13) Uani 1 1 d . . . . .
C5_4 C 1.6721(10) 0.47006(18) 0.46222(11) 0.0466(14) Uani 1 1 d . . . . .
H5A_4 H 1.752305 0.490115 0.449296 0.070 Uiso 1 1 calc R U . . .
H5B_4 H 1.614439 0.481114 0.479418 0.070 Uiso 1 1 calc R U . . .
H5C_4 H 1.537191 0.461401 0.452488 0.070 Uiso 1 1 calc R U . . .
C6_4 C 2.0396(10) 0.44723(19) 0.48954(11) 0.0487(15) Uani 1 1 d . . . . .
H6A_4 H 2.160601 0.425622 0.493438 0.073 Uiso 1 1 calc R U . . .
H6B_4 H 1.967198 0.453498 0.507650 0.073 Uiso 1 1 calc R U . . .
H6C_4 H 2.113999 0.470386 0.479563 0.073 Uiso 1 1 calc R U . . .
C7_4 C 1.7349(10) 0.36513(18) 0.44419(10) 0.0441(14) Uani 1 1 d . . . . .
H7A_4 H 1.636609 0.351981 0.431684 0.053 Uiso 1 1 calc R U . . .
H7B_4 H 1.856065 0.345359 0.452867 0.053 Uiso 1 1 calc R U . . .
C8_4 C 1.8627(10) 0.39773(19) 0.42561(11) 0.0450(14) Uani 1 1 d . . . . .
C9_4 C 1.6954(10) 0.4234(2) 0.40447(11) 0.0514(16) Uani 1 1 d . . . . .
H9A_4 H 1.776022 0.446755 0.395948 0.077 Uiso 1 1 calc R U . . .
H9B_4 H 1.550545 0.431444 0.414699 0.077 Uiso 1 1 calc R U . . .
H9C_4 H 1.653252 0.408327 0.389317 0.077 Uiso 1 1 calc R U . . .
C10_4 C 2.0654(11) 0.3796(2) 0.40840(12) 0.0535(16) Uani 1 1 d . . . . .
H10A_4 H 2.002309 0.360260 0.397547 0.080 Uiso 1 1 calc R U . . .
H10B_4 H 2.186495 0.366566 0.421531 0.080 Uiso 1 1 calc R U . . .
H10C_4 H 2.136961 0.400233 0.395132 0.080 Uiso 1 1 calc R U . . .
C11_4 C 1.2490(10) 0.32176(16) 0.52817(11) 0.0404(13) Uani 1 1 d . . . . .
C12_4 C 1.3106(10) 0.31311(17) 0.55635(11) 0.0434(13) Uani 1 1 d . . . . .
H12_4 H 1.445757 0.323952 0.563180 0.052 Uiso 1 1 calc R U . . .
C13_4 C 1.1712(11) 0.28803(18) 0.57494(11) 0.0469(15) Uani 1 1 d . . . . .
H13_4 H 1.215178 0.281351 0.594381 0.056 Uiso 1 1 calc R U . . .
C14_4 C 0.9705(10) 0.27286(17) 0.56537(11) 0.0425(13) Uani 1 1 d . . . . .
C15_4 C 0.9128(11) 0.28242(18) 0.53644(11) 0.0457(14) Uani 1 1 d . . . . .
H15_4 H 0.777190 0.271983 0.529386 0.055 Uiso 1 1 calc R U . . .
C16_4 C 1.0524(10) 0.30707(17) 0.51791(11) 0.0446(14) Uani 1 1 d . . . . .
H16_4 H 1.011775 0.313623 0.498351 0.054 Uiso 1 1 calc R U . . .
C17_4 C 0.8147(11) 0.24702(18) 0.58439(11) 0.0460(14) Uani 1 1 d . . . . .
C18_4 C 0.7568(11) 0.25347(19) 0.61249(11) 0.0493(15) Uani 1 1 d . . . . .
H18_4 H 0.829017 0.273707 0.620393 0.059 Uiso 1 1 calc R U . . .
C19_4 C 0.5933(12) 0.2305(2) 0.62919(12) 0.0549(17) Uani 1 1 d . . . . .
H19_4 H 0.558304 0.235413 0.648259 0.066 Uiso 1 1 calc R U . . .
C20_4 C 0.4835(11) 0.20125(18) 0.61883(11) 0.0468(14) Uani 1 1 d . . . . .
C21_4 C 0.5461(12) 0.1939(2) 0.59117(12) 0.0553(16) Uani 1 1 d . . . . .
H21_4 H 0.478020 0.172941 0.583697 0.066 Uiso 1 1 calc R U . . .
C22_4 C 0.7060(11) 0.21658(19) 0.57426(12) 0.0528(16) Uani 1 1 d . . . . .
H22_4 H 0.741934 0.211133 0.555332 0.063 Uiso 1 1 calc R U . . .
C23_4 C 0.2929(11) 0.17736(19) 0.63525(11) 0.0499(15) Uani 1 1 d . . . . .
H23A_4 H 0.136276 0.188209 0.627873 0.060 Uiso 1 1 calc R U . . .
H23B_4 H 0.314259 0.150208 0.630499 0.060 Uiso 1 1 calc R U . . .
C24_4 C 0.2813(11) 0.17507(19) 0.66748(12) 0.0494(15) Uani 1 1 d . . . . .
H24A_4 H 0.247889 0.201756 0.672758 0.059 Uiso 1 1 calc R U . . .
H24B_4 H 0.437656 0.164966 0.675336 0.059 Uiso 1 1 calc R U . . .
C25_4 C 0.0887(11) 0.14836(19) 0.68081(11) 0.0498(15) Uani 1 1 d . . . . .
H25A_4 H 0.117448 0.122263 0.674334 0.060 Uiso 1 1 calc R U . . .
H25B_4 H -0.067760 0.159403 0.673532 0.060 Uiso 1 1 calc R U . . .
C26_4 C 0.0768(10) 0.14290(19) 0.71366(11) 0.0491(15) Uani 1 1 d . . . . .
H26A_4 H 0.232058 0.131291 0.720970 0.059 Uiso 1 1 calc R U . . .
H26B_4 H 0.051258 0.169013 0.720175 0.059 Uiso 1 1 calc R U . . .
C27_4 C -0.1182(11) 0.1170(2) 0.72666(11) 0.0512(15) Uani 1 1 d . . . . .
H27A_4 H -0.087305 0.090388 0.721125 0.061 Uiso 1 1 calc R U . . .
H27B_4 H -0.272441 0.127702 0.718488 0.061 Uiso 1 1 calc R U . . .
C28_4 C -0.1385(11) 0.1136(2) 0.75922(11) 0.0514(15) Uani 1 1 d . . . . .
H28A_4 H 0.014193 0.102089 0.767358 0.062 Uiso 1 1 calc R U . . .
H28B_4 H -0.163350 0.140329 0.764728 0.062 Uiso 1 1 calc R U . . .
C29_4 C -0.3369(11) 0.0891(2) 0.77240(11) 0.0521(15) Uani 1 1 d . . . . .
H29A_4 H -0.309317 0.062134 0.767408 0.063 Uiso 1 1 calc R U . . .
H29B_4 H -0.489015 0.100119 0.763830 0.063 Uiso 1 1 calc R U . . .
C30_4 C -0.3613(11) 0.08679(19) 0.80499(11) 0.0515(15) Uani 1 1 d . . . . .
H30A_4 H -0.209684 0.075675 0.813648 0.062 Uiso 1 1 calc R U . . .
H30B_4 H -0.389667 0.113681 0.810067 0.062 Uiso 1 1 calc R U . . .
C31_4 C -0.5621(11) 0.06191(19) 0.81767(11) 0.0522(16) Uani 1 1 d . . . . .
H31A_4 H -0.533262 0.035099 0.812456 0.063 Uiso 1 1 calc R U . . .
H31B_4 H -0.713104 0.073049 0.808843 0.063 Uiso 1 1 calc R U . . .
C32_4 C -0.5920(11) 0.05899(19) 0.85019(12) 0.0520(15) Uani 1 1 d . . . . .
H32A_4 H -0.440566 0.048332 0.859124 0.062 Uiso 1 1 calc R U . . .
H32B_4 H -0.625754 0.085669 0.855485 0.062 Uiso 1 1 calc R U . . .
C33_4 C -0.7893(12) 0.0333(2) 0.86208(12) 0.0594(17) Uani 1 1 d . . . . .
H33A_4 H -0.755909 0.006715 0.856593 0.071 Uiso 1 1 calc R U . . .
H33B_4 H -0.940608 0.044081 0.853164 0.071 Uiso 1 1 calc R U . . .
C34_4 C -0.8212(14) 0.0298(2) 0.89486(13) 0.071(2) Uani 1 1 d . . . . .
H34A_4 H -0.850693 0.055977 0.900574 0.106 Uiso 1 1 calc R U . . .
H34B_4 H -0.676557 0.017217 0.903935 0.106 Uiso 1 1 calc R U . . .
H34C_4 H -0.956716 0.013825 0.900924 0.106 Uiso 1 1 calc R U . . .
O1_5 O 1.4012(7) 0.36498(12) 0.66249(7) 0.0501(10) Uani 1 1 d . . . . .
O2_5 O 1.4674(9) 0.33363(14) 0.62427(9) 0.0704(14) Uani 1 1 d . . . . .
O3_5 O 2.1709(7) 0.47002(13) 0.59732(7) 0.0493(10) Uani 1 1 d . . . . .
N1_5 N 2.0081(8) 0.44577(15) 0.60635(8) 0.0418(11) Uani 1 1 d . . . . .
C1_5 C 1.4925(10) 0.36207(18) 0.63611(11) 0.0441(14) Uani 1 1 d . . . . .
C2_5 C 1.6139(10) 0.39831(17) 0.62344(10) 0.0421(13) Uani 1 1 d . . . . .
H2_5 H 1.488913 0.418348 0.615431 0.051 Uiso 1 1 calc R U . . .
C3_5 C 1.7534(10) 0.41625(17) 0.64541(10) 0.0421(13) Uani 1 1 d . . . . .
H3A_5 H 1.642951 0.422533 0.661087 0.051 Uiso 1 1 calc R U . . .
H3B_5 H 1.875379 0.396419 0.653805 0.051 Uiso 1 1 calc R U . . .
C4_5 C 1.8754(10) 0.45314(17) 0.63319(10) 0.0406(13) Uani 1 1 d . . . . .
C5_5 C 1.7014(10) 0.48884(18) 0.62707(11) 0.0471(14) Uani 1 1 d . . . . .
H5A_5 H 1.783356 0.510471 0.616061 0.071 Uiso 1 1 calc R U . . .
H5B_5 H 1.640370 0.496888 0.645196 0.071 Uiso 1 1 calc R U . . .
H5C_5 H 1.568580 0.482085 0.616015 0.071 Uiso 1 1 calc R U . . .
C6_5 C 2.0592(10) 0.46173(19) 0.65466(10) 0.0472(15) Uani 1 1 d . . . . .
H6A_5 H 2.182179 0.440223 0.657007 0.071 Uiso 1 1 calc R U . . .
H6B_5 H 1.979885 0.464116 0.673178 0.071 Uiso 1 1 calc R U . . .
H6C_5 H 2.132749 0.486335 0.647494 0.071 Uiso 1 1 calc R U . . .
C7_5 C 1.7809(10) 0.38905(17) 0.59901(10) 0.0425(14) Uani 1 1 d . . . . .
H7A_5 H 1.902363 0.368547 0.606561 0.051 Uiso 1 1 calc R U . . .
H7B_5 H 1.688714 0.378216 0.584629 0.051 Uiso 1 1 calc R U . . .
C8_5 C 1.9061(10) 0.42441(17) 0.58434(10) 0.0412(13) Uani 1 1 d . . . . .
C9_5 C 1.7368(10) 0.45310(19) 0.56538(10) 0.0463(15) Uani 1 1 d . . . . .
H9A_5 H 1.812770 0.477950 0.559866 0.069 Uiso 1 1 calc R U . . .
H9B_5 H 1.588575 0.457928 0.576098 0.069 Uiso 1 1 calc R U . . .
H9C_5 H 1.701348 0.441665 0.548143 0.069 Uiso 1 1 calc R U . . .
C10_5 C 2.1139(10) 0.41056(19) 0.56585(10) 0.0482(15) Uani 1 1 d . . . . .
H10A_5 H 2.191290 0.433393 0.555839 0.072 Uiso 1 1 calc R U . . .
H10B_5 H 2.054247 0.395186 0.551805 0.072 Uiso 1 1 calc R U . . .
H10C_5 H 2.229281 0.394213 0.578084 0.072 Uiso 1 1 calc R U . . .
C11_5 C 1.2673(11) 0.33494(17) 0.67772(11) 0.0454(14) Uani 1 1 d . . . . .
C12_5 C 1.3289(11) 0.32381(18) 0.70581(11) 0.0467(14) Uani 1 1 d . . . . .
H12_5 H 1.466547 0.333240 0.713160 0.056 Uiso 1 1 calc R U . . .
C13_5 C 1.1862(11) 0.29852(18) 0.72323(11) 0.0476(15) Uani 1 1 d . . . . .
H13_5 H 1.226813 0.290858 0.742696 0.057 Uiso 1 1 calc R U . . .
C14_5 C 0.9827(10) 0.28403(18) 0.71261(11) 0.0447(14) Uani 1 1 d . . . . .
C15_5 C 0.9353(11) 0.29508(18) 0.68373(11) 0.0483(15) Uani 1 1 d . . . . .
H15_5 H 0.801770 0.285129 0.675850 0.058 Uiso 1 1 calc R U . . .
C16_5 C 1.0768(11) 0.32014(18) 0.66612(11) 0.0475(15) Uani 1 1 d . . . . .
H16_5 H 1.042573 0.326946 0.646393 0.057 Uiso 1 1 calc R U . . .
C17_5 C 0.8210(11) 0.25943(19) 0.73120(11) 0.0472(15) Uani 1 1 d . . . . .
C18_5 C 0.7759(11) 0.26449(19) 0.75960(12) 0.0505(15) Uani 1 1 d . . . . .
H18_5 H 0.860581 0.283188 0.767722 0.061 Uiso 1 1 calc R U . . .
C19_5 C 0.6094(11) 0.24287(19) 0.77661(11) 0.0501(15) Uani 1 1 d . . . . .
H19_5 H 0.582372 0.247501 0.795892 0.060 Uiso 1 1 calc R U . . .
C20_5 C 0.4833(11) 0.21492(18) 0.76606(11) 0.0483(15) Uani 1 1 d . . . . .
C21_5 C 0.5318(11) 0.20924(19) 0.73758(12) 0.0524(16) Uani 1 1 d . . . . .
H21_5 H 0.448949 0.190234 0.729554 0.063 Uiso 1 1 calc R U . . .
C22_5 C 0.6977(11) 0.23063(18) 0.72072(12) 0.0512(15) Uani 1 1 d . . . . .
H22_5 H 0.727822 0.225521 0.701598 0.061 Uiso 1 1 calc R U . . .
C23_5 C 0.2897(11) 0.1921(2) 0.78238(11) 0.0513(15) Uani 1 1 d . . . . .
H23A_5 H 0.322254 0.164021 0.780273 0.062 Uiso 1 1 calc R U . . .
H23B_5 H 0.137108 0.200585 0.772885 0.062 Uiso 1 1 calc R U . . .
C24_5 C 0.2540(11) 0.1950(2) 0.81423(12) 0.0531(16) Uani 1 1 d . . . . .
H24A_5 H 0.405429 0.187197 0.824187 0.064 Uiso 1 1 calc R U . . .
H24B_5 H 0.209656 0.222591 0.816838 0.064 Uiso 1 1 calc R U . . .
C25_5 C 0.0614(12) 0.1689(2) 0.82745(12) 0.0554(16) Uani 1 1 d . . . . .
H25A_5 H 0.099467 0.141896 0.823052 0.066 Uiso 1 1 calc R U . . .
H25B_5 H -0.091709 0.178286 0.818371 0.066 Uiso 1 1 calc R U . . .
C26_5 C 0.0301(11) 0.1676(2) 0.85988(12) 0.0541(16) Uani 1 1 d . . . . .
H26A_5 H 0.184289 0.159104 0.868977 0.065 Uiso 1 1 calc R U . . .
H26B_5 H -0.014195 0.194455 0.864294 0.065 Uiso 1 1 calc R U . . .
C27_5 C -0.1582(11) 0.1402(2) 0.87291(11) 0.0543(16) Uani 1 1 d . . . . .
H27A_5 H -0.120354 0.113885 0.867085 0.065 Uiso 1 1 calc R U . . .
H27B_5 H -0.314191 0.149934 0.864775 0.065 Uiso 1 1 calc R U . . .
C28_5 C -0.1815(11) 0.1358(2) 0.90553(11) 0.0533(16) Uani 1 1 d . . . . .
H28A_5 H -0.026314 0.125821 0.913804 0.064 Uiso 1 1 calc R U . . .
H28B_5 H -0.220349 0.161929 0.911492 0.064 Uiso 1 1 calc R U . . .
C29_5 C -0.3717(11) 0.1081(2) 0.91767(12) 0.0545(16) Uani 1 1 d . . . . .
H29A_5 H -0.527239 0.118366 0.909655 0.065 Uiso 1 1 calc R U . . .
H29B_5 H -0.334732 0.082122 0.911251 0.065 Uiso 1 1 calc R U . . .
C30_5 C -0.3941(12) 0.1025(2) 0.95020(12) 0.0581(17) Uani 1 1 d . . . . .
H30A_5 H -0.238613 0.092398 0.958279 0.070 Uiso 1 1 calc R U . . .
H30B_5 H -0.433063 0.128408 0.956670 0.070 Uiso 1 1 calc R U . . .
C31_5 C -0.5818(12) 0.0748(2) 0.96181(12) 0.0569(17) Uani 1 1 d . . . . .
H31A_5 H -0.547093 0.049472 0.954329 0.068 Uiso 1 1 calc R U . . .
H31B_5 H -0.737935 0.085707 0.954342 0.068 Uiso 1 1 calc R U . . .
C32_5 C -0.6022(12) 0.0667(2) 0.99446(12) 0.0568(17) Uani 1 1 d . . . . .
H32A_5 H -0.444098 0.057239 1.002085 0.068 Uiso 1 1 calc R U . . .
H32B_5 H -0.647394 0.091721 1.001945 0.068 Uiso 1 1 calc R U . . .
C33_5 C -0.7799(13) 0.0372(2) 1.00543(13) 0.0625(18) Uani 1 1 d . . . . .
H33A_5 H -0.734764 0.012335 0.997784 0.075 Uiso 1 1 calc R U . . .
H33B_5 H -0.937686 0.046803 0.997747 0.075 Uiso 1 1 calc R U . . .
C34_5 C -0.8032(15) 0.0286(2) 1.03792(14) 0.077(2) Uani 1 1 d . . . . .
H34A_5 H -0.922711 0.009137 1.043060 0.116 Uiso 1 1 calc R U . . .
H34B_5 H -0.852322 0.052800 1.045781 0.116 Uiso 1 1 calc R U . . .
H34C_5 H -0.649426 0.018178 1.045810 0.116 Uiso 1 1 calc R U . . .
O1_6 O 1.1407(8) 0.36192(13) 0.82600(8) 0.0559(11) Uani 1 1 d . . . . .
O2_6 O 1.2584(10) 0.32380(15) 0.79326(10) 0.0807(17) Uani 1 1 d . . . . .
O3_6 O 1.9301(7) 0.46099(13) 0.75745(8) 0.0539(11) Uani 1 1 d . . . . .
N1_6 N 1.7676(8) 0.43759(15) 0.76764(9) 0.0457(12) Uani 1 1 d . . . . .
C1_6 C 1.2569(11) 0.3553(2) 0.80153(11) 0.0484(15) Uani 1 1 d . . . . .
C2_6 C 1.3731(10) 0.39119(18) 0.78724(10) 0.0443(14) Uani 1 1 d . . . . .
H2_6 H 1.245727 0.410389 0.778726 0.053 Uiso 1 1 calc R U . . .
C3_6 C 1.5117(10) 0.41112(18) 0.80804(10) 0.0458(14) Uani 1 1 d . . . . .
H3A_6 H 1.632431 0.391849 0.817385 0.055 Uiso 1 1 calc R U . . .
H3B_6 H 1.400579 0.419018 0.823175 0.055 Uiso 1 1 calc R U . . .
C4_6 C 1.6368(10) 0.44731(19) 0.79400(10) 0.0450(14) Uani 1 1 d . . . . .
C5_6 C 1.4618(10) 0.48270(18) 0.78632(12) 0.0500(15) Uani 1 1 d . . . . .
H5A_6 H 1.544211 0.503726 0.774648 0.075 Uiso 1 1 calc R U . . .
H5B_6 H 1.398499 0.492086 0.803908 0.075 Uiso 1 1 calc R U . . .
H5C_6 H 1.330569 0.474950 0.775472 0.075 Uiso 1 1 calc R U . . .
C6_6 C 1.8205(10) 0.4579(2) 0.81437(12) 0.0511(15) Uani 1 1 d . . . . .
H6A_6 H 1.941158 0.436238 0.818023 0.077 Uiso 1 1 calc R U . . .
H6B_6 H 1.741553 0.462767 0.832472 0.077 Uiso 1 1 calc R U . . .
H6C_6 H 1.896806 0.481661 0.805720 0.077 Uiso 1 1 calc R U . . .
C7_6 C 1.5375(11) 0.38022(19) 0.76319(10) 0.0476(15) Uani 1 1 d . . . . .
H7A_6 H 1.442785 0.368512 0.749485 0.057 Uiso 1 1 calc R U . . .
H7B_6 H 1.657047 0.359773 0.771331 0.057 Uiso 1 1 calc R U . . .
C8_6 C 1.6681(10) 0.41397(19) 0.74678(11) 0.0462(14) Uani 1 1 d . . . . .
C9_6 C 1.5038(10) 0.4409(2) 0.72600(11) 0.0526(16) Uani 1 1 d . . . . .
H9A_6 H 1.581807 0.465269 0.719305 0.079 Uiso 1 1 calc R U . . .
H9B_6 H 1.353670 0.447095 0.735912 0.079 Uiso 1 1 calc R U . . .
H9C_6 H 1.471491 0.427522 0.709564 0.079 Uiso 1 1 calc R U . . .
C10_6 C 1.8758(11) 0.3974(2) 0.72983(11) 0.0567(17) Uani 1 1 d . . . . .
H10A_6 H 1.815750 0.381112 0.716413 0.085 Uiso 1 1 calc R U . . .
H10B_6 H 1.985554 0.381421 0.743027 0.085 Uiso 1 1 calc R U . . .
H10C_6 H 1.959797 0.419060 0.719137 0.085 Uiso 1 1 calc R U . . .
C11_6 C 1.0209(11) 0.33177(18) 0.84335(11) 0.0479(15) Uani 1 1 d . . . . .
C12_6 C 1.0896(11) 0.32397(19) 0.87125(11) 0.0498(15) Uani 1 1 d . . . . .
H12_6 H 1.226055 0.335218 0.877382 0.060 Uiso 1 1 calc R U . . .
C13_6 C 0.9567(11) 0.29935(19) 0.89045(12) 0.0500(15) Uani 1 1 d . . . . .
H13_6 H 1.004444 0.293767 0.909813 0.060 Uiso 1 1 calc R U . . .
C14_6 C 0.7558(10) 0.28267(18) 0.88208(11) 0.0450(14) Uani 1 1 d . . . . .
C15_6 C 0.6986(11) 0.29001(19) 0.85311(11) 0.0506(15) Uani 1 1 d . . . . .
H15_6 H 0.566454 0.278058 0.846556 0.061 Uiso 1 1 calc R U . . .
C16_6 C 0.8317(11) 0.31450(18) 0.83365(11) 0.0496(15) Uani 1 1 d . . . . .
H16_6 H 0.791792 0.319135 0.813982 0.060 Uiso 1 1 calc R U . . .
C17_6 C 0.5957(11) 0.26128(19) 0.90352(11) 0.0483(15) Uani 1 1 d . . . . .
C18_6 C 0.5630(11) 0.27248(19) 0.93061(11) 0.0500(15) Uani 1 1 d . . . . .
H18_6 H 0.658841 0.291805 0.936218 0.060 Uiso 1 1 calc R U . . .
C19_6 C 0.3920(12) 0.2559(2) 0.94979(12) 0.0556(17) Uani 1 1 d . . . . .
H19_6 H 0.373709 0.264315 0.968141 0.067 Uiso 1 1 calc R U . . .
C20_6 C 0.2482(11) 0.2275(2) 0.94284(12) 0.0557(17) Uani 1 1 d . . . . .
C21_6 C 0.2928(12) 0.2142(2) 0.91669(12) 0.0584(17) Uani 1 1 d . . . . .
H21_6 H 0.204831 0.193428 0.911885 0.070 Uiso 1 1 calc R U . . .
C22_6 C 0.4622(12) 0.23031(19) 0.89712(12) 0.0545(16) Uani 1 1 d . . . . .
H22_6 H 0.487962 0.220355 0.879373 0.065 Uiso 1 1 calc R U . . .
C23_6 C 0.0401(12) 0.2144(2) 0.96230(13) 0.0573(17) Uani 1 1 d . . . . .
H23A_6 H -0.008786 0.236007 0.973492 0.069 Uiso 1 1 calc R U . . .
H23B_6 H -0.094806 0.210980 0.950027 0.069 Uiso 1 1 calc R U . . .
C24_6 C 0.0773(12) 0.1773(2) 0.98305(12) 0.0570(17) Uani 1 1 d . . . . .
H24A_6 H 0.222144 0.178774 0.994196 0.068 Uiso 1 1 calc R U . . .
H24B_6 H 0.100237 0.154512 0.972355 0.068 Uiso 1 1 calc R U . . .
C25_6 C -0.1395(12) 0.1720(2) 1.00354(12) 0.0567(17) Uani 1 1 d . . . . .
H25A_6 H -0.157519 0.194887 1.014232 0.068 Uiso 1 1 calc R U . . .
H25B_6 H -0.283428 0.172251 0.991923 0.068 Uiso 1 1 calc R U . . .
C26_6 C -0.1308(11) 0.1350(2) 1.02502(11) 0.0560(17) Uani 1 1 d . . . . .
H26A_6 H 0.019656 0.133041 1.035626 0.067 Uiso 1 1 calc R U . . .
H26B_6 H -0.132657 0.111788 1.014685 0.067 Uiso 1 1 calc R U . . .
C27_6 C -0.3425(11) 0.1347(2) 1.04638(12) 0.0519(15) Uani 1 1 d . . . . .
H27A_6 H -0.343763 0.158772 1.055704 0.062 Uiso 1 1 calc R U . . .
H27B_6 H -0.491277 0.135812 1.035518 0.062 Uiso 1 1 calc R U . . .
C28_6 C -0.3444(11) 0.0995(2) 1.06958(12) 0.0564(17) Uani 1 1 d . . . . .
H28A_6 H -0.193581 0.097397 1.080126 0.068 Uiso 1 1 calc R U . . .
H28B_6 H -0.353866 0.075295 1.060571 0.068 Uiso 1 1 calc R U . . .
C29_6 C -0.5535(11) 0.1027(2) 1.09063(12) 0.0549(16) Uani 1 1 d . . . . .
H29A_6 H -0.545888 0.127632 1.098832 0.066 Uiso 1 1 calc R U . . .
H29B_6 H -0.702993 0.104336 1.079880 0.066 Uiso 1 1 calc R U . . .
C30_6 C -0.5650(11) 0.0693(2) 1.11515(12) 0.0551(16) Uani 1 1 d . . . . .
H30A_6 H -0.414058 0.066982 1.125694 0.066 Uiso 1 1 calc R U . . .
H30B_6 H -0.580170 0.044420 1.107170 0.066 Uiso 1 1 calc R U . . .
C31_6 C -0.7721(12) 0.0749(2) 1.13608(12) 0.0536(16) Uani 1 1 d . . . . .
H31A_6 H -0.922859 0.076159 1.125595 0.064 Uiso 1 1 calc R U . . .
H31B_6 H -0.760418 0.100397 1.143295 0.064 Uiso 1 1 calc R U . . .
C32_6 C -0.7825(11) 0.0425(2) 1.16169(12) 0.0530(16) Uani 1 1 d . . . . .
H32A_6 H -0.797470 0.017022 1.154625 0.064 Uiso 1 1 calc R U . . .
H32B_6 H -0.631714 0.041005 1.172190 0.064 Uiso 1 1 calc R U . . .
C33_6 C -0.9889(12) 0.0496(2) 1.18211(12) 0.0593(17) Uani 1 1 d . . . . .
H33A_6 H -1.138995 0.051636 1.171426 0.071 Uiso 1 1 calc R U . . .
H33B_6 H -0.972158 0.074953 1.189294 0.071 Uiso 1 1 calc R U . . .
C34_6 C -1.0063(15) 0.0173(2) 1.20772(13) 0.077(2) Uani 1 1 d . . . . .
H34A_6 H -1.032243 -0.007704 1.200882 0.115 Uiso 1 1 calc R U . . .
H34B_6 H -1.139807 0.024098 1.220287 0.115 Uiso 1 1 calc R U . . .
H34C_6 H -0.858155 0.014915 1.218397 0.115 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_1 C1_1 1.349(6) . ?
O1_1 C11_1 1.428(7) . ?
O2_1 C1_1 1.191(7) . ?
O3_1 N1_1 1.300(6) . ?
N1_1 C8_1 1.485(7) . ?
N1_1 C4_1 1.492(6) . ?
C1_1 C2_1 1.507(8) . ?
C2_1 C7_1 1.525(7) . ?
C2_1 C3_1 1.530(8) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.538(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C6_1 1.513(8) . ?
C4_1 C5_1 1.537(8) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 C8_1 1.525(8) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 C10_1 1.521(7) . ?
C8_1 C9_1 1.539(8) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 C16_1 1.360(8) . ?
C11_1 C12_1 1.379(7) . ?
C12_1 C13_1 1.392(8) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.393(8) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.396(8) . ?
C14_1 C17_1 1.487(8) . ?
C15_1 C16_1 1.403(8) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.390(8) . ?
C17_1 C22_1 1.393(9) . ?
C18_1 C19_1 1.416(9) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.398(9) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.380(8) . ?
C20_1 C23_1 1.520(9) . ?
C21_1 C22_1 1.376(9) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.500(8) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 C25_1 1.529(9) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 C26_1 1.514(7) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 C27_1 1.522(8) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C27_1 C28_1 1.513(7) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 C29_1 1.523(8) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C29_1 C30_1 1.519(7) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 C31_1 1.521(8) . ?
C30_1 H30A_1 0.9900 . ?
C30_1 H30B_1 0.9900 . ?
C31_1 C32_1 1.531(7) . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
C32_1 C33_1 1.513(9) . ?
C32_1 H32A_1 0.9900 . ?
C32_1 H32B_1 0.9900 . ?
C33_1 C34_1 1.522(8) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
O1_2 C1_2 1.346(6) . ?
O1_2 C11_2 1.425(7) . ?
O2_2 C1_2 1.197(7) . ?
O3_2 N1_2 1.302(6) . ?
N1_2 C8_2 1.498(7) . ?
N1_2 C4_2 1.501(6) . ?
C1_2 C2_2 1.499(8) . ?
C2_2 C7_2 1.512(7) . ?
C2_2 C3_2 1.532(7) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C4_2 1.529(8) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.529(8) . ?
C4_2 C6_2 1.532(8) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 C8_2 1.520(8) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 C10_2 1.529(7) . ?
C8_2 C9_2 1.533(8) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 C16_2 1.369(8) . ?
C11_2 C12_2 1.374(8) . ?
C12_2 C13_2 1.396(8) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.398(8) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.393(7) . ?
C14_2 C17_2 1.488(8) . ?
C15_2 C16_2 1.410(8) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.375(7) . ?
C17_2 C22_2 1.392(8) . ?
C18_2 C19_2 1.404(8) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.390(9) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.381(8) . ?
C20_2 C23_2 1.516(8) . ?
C21_2 C22_2 1.395(8) . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.519(7) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 C25_2 1.522(8) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 C26_2 1.528(7) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C26_2 C27_2 1.527(8) . ?
C26_2 H26A_2 0.9900 . ?
C26_2 H26B_2 0.9900 . ?
C27_2 C28_2 1.521(7) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 C29_2 1.517(8) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
C29_2 C30_2 1.537(7) . ?
C29_2 H29A_2 0.9900 . ?
C29_2 H29B_2 0.9900 . ?
C30_2 C31_2 1.521(8) . ?
C30_2 H30A_2 0.9900 . ?
C30_2 H30B_2 0.9900 . ?
C31_2 C32_2 1.518(7) . ?
C31_2 H31A_2 0.9900 . ?
C31_2 H31B_2 0.9900 . ?
C32_2 C33_2 1.507(9) . ?
C32_2 H32A_2 0.9900 . ?
C32_2 H32B_2 0.9900 . ?
C33_2 C34_2 1.531(8) . ?
C33_2 H33A_2 0.9900 . ?
C33_2 H33B_2 0.9900 . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
O1_3 C1_3 1.339(6) . ?
O1_3 C11_3 1.427(7) . ?
O2_3 C1_3 1.188(7) . ?
O3_3 N1_3 1.301(6) . ?
N1_3 C4_3 1.495(6) . ?
N1_3 C8_3 1.498(7) . ?
C1_3 C2_3 1.499(8) . ?
C2_3 C7_3 1.516(7) . ?
C2_3 C3_3 1.528(7) . ?
C2_3 H2_3 1.0000 . ?
C3_3 C4_3 1.528(8) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C6_3 1.521(7) . ?
C4_3 C5_3 1.539(8) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 C8_3 1.525(8) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C8_3 C10_3 1.521(7) . ?
C8_3 C9_3 1.540(8) . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 C16_3 1.370(8) . ?
C11_3 C12_3 1.376(8) . ?
C12_3 C13_3 1.386(8) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.381(8) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.402(7) . ?
C14_3 C17_3 1.492(8) . ?
C15_3 C16_3 1.395(8) . ?
C15_3 H15_3 0.9500 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C22_3 1.379(9) . ?
C17_3 C18_3 1.400(7) . ?
C18_3 C19_3 1.385(8) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.389(9) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.385(8) . ?
C20_3 C23_3 1.511(8) . ?
C21_3 C22_3 1.398(8) . ?
C21_3 H21_3 0.9500 . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.507(9) . ?
C23_3 H23A_3 0.9900 . ?
C23_3 H23B_3 0.9900 . ?
C24_3 C25_3 1.538(8) . ?
C24_3 H24A_3 0.9900 . ?
C24_3 H24B_3 0.9900 . ?
C25_3 C26_3 1.516(8) . ?
C25_3 H25A_3 0.9900 . ?
C25_3 H25B_3 0.9900 . ?
C26_3 C27_3 1.535(8) . ?
C26_3 H26A_3 0.9900 . ?
C26_3 H26B_3 0.9900 . ?
C27_3 C28_3 1.522(8) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 C29_3 1.531(8) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
C29_3 C30_3 1.524(8) . ?
C29_3 H29A_3 0.9900 . ?
C29_3 H29B_3 0.9900 . ?
C30_3 C31_3 1.525(8) . ?
C30_3 H30A_3 0.9900 . ?
C30_3 H30B_3 0.9900 . ?
C31_3 C32_3 1.518(8) . ?
C31_3 H31A_3 0.9900 . ?
C31_3 H31B_3 0.9900 . ?
C32_3 C33_3 1.526(8) . ?
C32_3 H32A_3 0.9900 . ?
C32_3 H32B_3 0.9900 . ?
C33_3 C34_3 1.524(9) . ?
C33_3 H33A_3 0.9900 . ?
C33_3 H33B_3 0.9900 . ?
C34_3 H34A_3 0.9800 . ?
C34_3 H34B_3 0.9800 . ?
C34_3 H34C_3 0.9800 . ?
C1_4 O2_4 1.200(7) . ?
C1_4 O1_4 1.370(6) . ?
C1_4 C2_4 1.498(8) . ?
C2_4 C7_4 1.524(7) . ?
C2_4 C3_4 1.529(8) . ?
C2_4 H2_4 1.0000 . ?
C3_4 C4_4 1.530(8) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
O1_4 C11_4 1.432(7) . ?
O3_4 N1_4 1.299(6) . ?
N1_4 C8_4 1.489(7) . ?
N1_4 C4_4 1.504(6) . ?
C4_4 C5_4 1.530(8) . ?
C4_4 C6_4 1.530(8) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 C8_4 1.530(8) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C8_4 C10_4 1.533(7) . ?
C8_4 C9_4 1.542(8) . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 C16_4 1.371(8) . ?
C11_4 C12_4 1.371(7) . ?
C12_4 C13_4 1.403(8) . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.385(8) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.402(7) . ?
C14_4 C17_4 1.483(8) . ?
C15_4 C16_4 1.394(8) . ?
C15_4 H15_4 0.9500 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C22_4 1.389(8) . ?
C17_4 C18_4 1.399(7) . ?
C18_4 C19_4 1.404(9) . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.363(9) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.393(8) . ?
C20_4 C23_4 1.521(8) . ?
C21_4 C22_4 1.389(9) . ?
C21_4 H21_4 0.9500 . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.510(7) . ?
C23_4 H23A_4 0.9900 . ?
C23_4 H23B_4 0.9900 . ?
C24_4 C25_4 1.530(8) . ?
C24_4 H24A_4 0.9900 . ?
C24_4 H24B_4 0.9900 . ?
C25_4 C26_4 1.534(7) . ?
C25_4 H25A_4 0.9900 . ?
C25_4 H25B_4 0.9900 . ?
C26_4 C27_4 1.520(8) . ?
C26_4 H26A_4 0.9900 . ?
C26_4 H26B_4 0.9900 . ?
C27_4 C28_4 1.525(7) . ?
C27_4 H27A_4 0.9900 . ?
C27_4 H27B_4 0.9900 . ?
C28_4 C29_4 1.510(8) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
C29_4 C30_4 1.530(7) . ?
C29_4 H29A_4 0.9900 . ?
C29_4 H29B_4 0.9900 . ?
C30_4 C31_4 1.520(8) . ?
C30_4 H30A_4 0.9900 . ?
C30_4 H30B_4 0.9900 . ?
C31_4 C32_4 1.528(7) . ?
C31_4 H31A_4 0.9900 . ?
C31_4 H31B_4 0.9900 . ?
C32_4 C33_4 1.510(9) . ?
C32_4 H32A_4 0.9900 . ?
C32_4 H32B_4 0.9900 . ?
C33_4 C34_4 1.539(8) . ?
C33_4 H33A_4 0.9900 . ?
C33_4 H33B_4 0.9900 . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
O1_5 C1_5 1.346(6) . ?
O1_5 C11_5 1.420(7) . ?
O2_5 C1_5 1.208(7) . ?
O3_5 N1_5 1.301(6) . ?
N1_5 C4_5 1.494(6) . ?
N1_5 C8_5 1.496(7) . ?
C1_5 C2_5 1.503(8) . ?
C2_5 C7_5 1.521(7) . ?
C2_5 C3_5 1.533(7) . ?
C2_5 H2_5 1.0000 . ?
C3_5 C4_5 1.517(8) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.526(8) . ?
C4_5 C6_5 1.536(7) . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 C8_5 1.519(8) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C8_5 C10_5 1.530(7) . ?
C8_5 C9_5 1.543(7) . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C11_5 C16_5 1.373(8) . ?
C11_5 C12_5 1.376(7) . ?
C12_5 C13_5 1.390(8) . ?
C12_5 H12_5 0.9500 . ?
C13_5 C14_5 1.408(8) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.392(7) . ?
C14_5 C17_5 1.470(8) . ?
C15_5 C16_5 1.385(8) . ?
C15_5 H15_5 0.9500 . ?
C16_5 H16_5 0.9500 . ?
C17_5 C18_5 1.387(7) . ?
C17_5 C22_5 1.395(9) . ?
C18_5 C19_5 1.399(8) . ?
C18_5 H18_5 0.9500 . ?
C19_5 C20_5 1.382(9) . ?
C19_5 H19_5 0.9500 . ?
C20_5 C21_5 1.400(7) . ?
C20_5 C23_5 1.513(8) . ?
C21_5 C22_5 1.389(8) . ?
C21_5 H21_5 0.9500 . ?
C22_5 H22_5 0.9500 . ?
C23_5 C24_5 1.525(7) . ?
C23_5 H23A_5 0.9900 . ?
C23_5 H23B_5 0.9900 . ?
C24_5 C25_5 1.517(8) . ?
C24_5 H24A_5 0.9900 . ?
C24_5 H24B_5 0.9900 . ?
C25_5 C26_5 1.529(7) . ?
C25_5 H25A_5 0.9900 . ?
C25_5 H25B_5 0.9900 . ?
C26_5 C27_5 1.524(9) . ?
C26_5 H26A_5 0.9900 . ?
C26_5 H26B_5 0.9900 . ?
C27_5 C28_5 1.527(7) . ?
C27_5 H27A_5 0.9900 . ?
C27_5 H27B_5 0.9900 . ?
C28_5 C29_5 1.525(9) . ?
C28_5 H28A_5 0.9900 . ?
C28_5 H28B_5 0.9900 . ?
C29_5 C30_5 1.522(8) . ?
C29_5 H29A_5 0.9900 . ?
C29_5 H29B_5 0.9900 . ?
C30_5 C31_5 1.509(9) . ?
C30_5 H30A_5 0.9900 . ?
C30_5 H30B_5 0.9900 . ?
C31_5 C32_5 1.528(7) . ?
C31_5 H31A_5 0.9900 . ?
C31_5 H31B_5 0.9900 . ?
C32_5 C33_5 1.501(9) . ?
C32_5 H32A_5 0.9900 . ?
C32_5 H32B_5 0.9900 . ?
C33_5 C34_5 1.523(8) . ?
C33_5 H33A_5 0.9900 . ?
C33_5 H33B_5 0.9900 . ?
C34_5 H34A_5 0.9800 . ?
C34_5 H34B_5 0.9800 . ?
C34_5 H34C_5 0.9800 . ?
O1_6 C1_6 1.349(6) . ?
O1_6 C11_6 1.423(7) . ?
O2_6 C1_6 1.202(7) . ?
O3_6 N1_6 1.295(6) . ?
N1_6 C4_6 1.492(6) . ?
N1_6 C8_6 1.498(7) . ?
C1_6 C2_6 1.501(8) . ?
C2_6 C7_6 1.516(7) . ?
C2_6 C3_6 1.527(8) . ?
C2_6 H2_6 1.0000 . ?
C3_6 C4_6 1.531(8) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 C6_6 1.524(8) . ?
C4_6 C5_6 1.531(8) . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 C8_6 1.522(8) . ?
C7_6 H7A_6 0.9900 . ?
C7_6 H7B_6 0.9900 . ?
C8_6 C10_6 1.523(8) . ?
C8_6 C9_6 1.542(8) . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C11_6 C12_6 1.368(8) . ?
C11_6 C16_6 1.369(9) . ?
C12_6 C13_6 1.388(8) . ?
C12_6 H12_6 0.9500 . ?
C13_6 C14_6 1.390(8) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.398(7) . ?
C14_6 C17_6 1.484(8) . ?
C15_6 C16_6 1.393(8) . ?
C15_6 H15_6 0.9500 . ?
C16_6 H16_6 0.9500 . ?
C17_6 C18_6 1.387(7) . ?
C17_6 C22_6 1.411(9) . ?
C18_6 C19_6 1.396(9) . ?
C18_6 H18_6 0.9500 . ?
C19_6 C20_6 1.384(9) . ?
C19_6 H19_6 0.9500 . ?
C20_6 C21_6 1.382(8) . ?
C20_6 C23_6 1.519(9) . ?
C21_6 C22_6 1.394(9) . ?
C21_6 H21_6 0.9500 . ?
C22_6 H22_6 0.9500 . ?
C23_6 C24_6 1.507(9) . ?
C23_6 H23A_6 0.9900 . ?
C23_6 H23B_6 0.9900 . ?
C24_6 C25_6 1.539(8) . ?
C24_6 H24A_6 0.9900 . ?
C24_6 H24B_6 0.9900 . ?
C25_6 C26_6 1.517(9) . ?
C25_6 H25A_6 0.9900 . ?
C25_6 H25B_6 0.9900 . ?
C26_6 C27_6 1.538(8) . ?
C26_6 H26A_6 0.9900 . ?
C26_6 H26B_6 0.9900 . ?
C27_6 C28_6 1.518(8) . ?
C27_6 H27A_6 0.9900 . ?
C27_6 H27B_6 0.9900 . ?
C28_6 C29_6 1.527(8) . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
C29_6 C30_6 1.521(8) . ?
C29_6 H29A_6 0.9900 . ?
C29_6 H29B_6 0.9900 . ?
C30_6 C31_6 1.526(8) . ?
C30_6 H30A_6 0.9900 . ?
C30_6 H30B_6 0.9900 . ?
C31_6 C32_6 1.530(8) . ?
C31_6 H31A_6 0.9900 . ?
C31_6 H31B_6 0.9900 . ?
C32_6 C33_6 1.516(8) . ?
C32_6 H32A_6 0.9900 . ?
C32_6 H32B_6 0.9900 . ?
C33_6 C34_6 1.531(9) . ?
C33_6 H33A_6 0.9900 . ?
C33_6 H33B_6 0.9900 . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 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
C1_1 O1_1 C11_1 120.7(5) . . ?
O3_1 N1_1 C8_1 115.8(4) . . ?
O3_1 N1_1 C4_1 115.8(4) . . ?
C8_1 N1_1 C4_1 124.0(4) . . ?
O2_1 C1_1 O1_1 122.9(6) . . ?
O2_1 C1_1 C2_1 124.6(5) . . ?
O1_1 C1_1 C2_1 112.5(5) . . ?
C1_1 C2_1 C7_1 110.5(5) . . ?
C1_1 C2_1 C3_1 113.2(4) . . ?
C7_1 C2_1 C3_1 109.7(5) . . ?
C1_1 C2_1 H2_1 107.7 . . ?
C7_1 C2_1 H2_1 107.7 . . ?
C3_1 C2_1 H2_1 107.7 . . ?
C2_1 C3_1 C4_1 113.7(4) . . ?
C2_1 C3_1 H3A_1 108.8 . . ?
C4_1 C3_1 H3A_1 108.8 . . ?
C2_1 C3_1 H3B_1 108.8 . . ?
C4_1 C3_1 H3B_1 108.8 . . ?
H3A_1 C3_1 H3B_1 107.7 . . ?
N1_1 C4_1 C6_1 108.0(4) . . ?
N1_1 C4_1 C5_1 109.2(4) . . ?
C6_1 C4_1 C5_1 109.5(5) . . ?
N1_1 C4_1 C3_1 109.7(5) . . ?
C6_1 C4_1 C3_1 109.1(5) . . ?
C5_1 C4_1 C3_1 111.3(5) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C8_1 C7_1 C2_1 115.3(5) . . ?
C8_1 C7_1 H7A_1 108.5 . . ?
C2_1 C7_1 H7A_1 108.5 . . ?
C8_1 C7_1 H7B_1 108.5 . . ?
C2_1 C7_1 H7B_1 108.5 . . ?
H7A_1 C7_1 H7B_1 107.5 . . ?
N1_1 C8_1 C10_1 108.2(5) . . ?
N1_1 C8_1 C7_1 109.0(4) . . ?
C10_1 C8_1 C7_1 109.0(5) . . ?
N1_1 C8_1 C9_1 110.1(5) . . ?
C10_1 C8_1 C9_1 108.9(4) . . ?
C7_1 C8_1 C9_1 111.6(5) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C16_1 C11_1 C12_1 121.9(6) . . ?
C16_1 C11_1 O1_1 122.1(5) . . ?
C12_1 C11_1 O1_1 115.9(5) . . ?
C11_1 C12_1 C13_1 119.0(6) . . ?
C11_1 C12_1 H12_1 120.5 . . ?
C13_1 C12_1 H12_1 120.5 . . ?
C12_1 C13_1 C14_1 121.2(5) . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C13_1 C14_1 C15_1 117.8(5) . . ?
C13_1 C14_1 C17_1 123.7(5) . . ?
C15_1 C14_1 C17_1 118.5(5) . . ?
C14_1 C15_1 C16_1 121.4(6) . . ?
C14_1 C15_1 H15_1 119.3 . . ?
C16_1 C15_1 H15_1 119.3 . . ?
C11_1 C16_1 C15_1 118.7(5) . . ?
C11_1 C16_1 H16_1 120.7 . . ?
C15_1 C16_1 H16_1 120.7 . . ?
C18_1 C17_1 C22_1 118.2(6) . . ?
C18_1 C17_1 C14_1 121.4(6) . . ?
C22_1 C17_1 C14_1 120.2(5) . . ?
C17_1 C18_1 C19_1 120.0(6) . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C20_1 C19_1 C18_1 121.2(6) . . ?
C20_1 C19_1 H19_1 119.4 . . ?
C18_1 C19_1 H19_1 119.4 . . ?
C21_1 C20_1 C19_1 117.1(6) . . ?
C21_1 C20_1 C23_1 118.7(6) . . ?
C19_1 C20_1 C23_1 124.2(6) . . ?
C22_1 C21_1 C20_1 122.5(7) . . ?
C22_1 C21_1 H21_1 118.8 . . ?
C20_1 C21_1 H21_1 118.8 . . ?
C21_1 C22_1 C17_1 121.0(6) . . ?
C21_1 C22_1 H22_1 119.5 . . ?
C17_1 C22_1 H22_1 119.5 . . ?
C24_1 C23_1 C20_1 118.1(6) . . ?
C24_1 C23_1 H23A_1 107.8 . . ?
C20_1 C23_1 H23A_1 107.8 . . ?
C24_1 C23_1 H23B_1 107.8 . . ?
C20_1 C23_1 H23B_1 107.8 . . ?
H23A_1 C23_1 H23B_1 107.1 . . ?
C23_1 C24_1 C25_1 111.8(5) . . ?
C23_1 C24_1 H24A_1 109.3 . . ?
C25_1 C24_1 H24A_1 109.3 . . ?
C23_1 C24_1 H24B_1 109.3 . . ?
C25_1 C24_1 H24B_1 109.3 . . ?
H24A_1 C24_1 H24B_1 107.9 . . ?
C26_1 C25_1 C24_1 113.7(5) . . ?
C26_1 C25_1 H25A_1 108.8 . . ?
C24_1 C25_1 H25A_1 108.8 . . ?
C26_1 C25_1 H25B_1 108.8 . . ?
C24_1 C25_1 H25B_1 108.8 . . ?
H25A_1 C25_1 H25B_1 107.7 . . ?
C25_1 C26_1 C27_1 114.0(5) . . ?
C25_1 C26_1 H26A_1 108.8 . . ?
C27_1 C26_1 H26A_1 108.8 . . ?
C25_1 C26_1 H26B_1 108.8 . . ?
C27_1 C26_1 H26B_1 108.8 . . ?
H26A_1 C26_1 H26B_1 107.6 . . ?
C28_1 C27_1 C26_1 114.1(5) . . ?
C28_1 C27_1 H27A_1 108.7 . . ?
C26_1 C27_1 H27A_1 108.7 . . ?
C28_1 C27_1 H27B_1 108.7 . . ?
C26_1 C27_1 H27B_1 108.7 . . ?
H27A_1 C27_1 H27B_1 107.6 . . ?
C27_1 C28_1 C29_1 115.0(5) . . ?
C27_1 C28_1 H28A_1 108.5 . . ?
C29_1 C28_1 H28A_1 108.5 . . ?
C27_1 C28_1 H28B_1 108.5 . . ?
C29_1 C28_1 H28B_1 108.5 . . ?
H28A_1 C28_1 H28B_1 107.5 . . ?
C30_1 C29_1 C28_1 114.0(5) . . ?
C30_1 C29_1 H29A_1 108.7 . . ?
C28_1 C29_1 H29A_1 108.7 . . ?
C30_1 C29_1 H29B_1 108.7 . . ?
C28_1 C29_1 H29B_1 108.7 . . ?
H29A_1 C29_1 H29B_1 107.6 . . ?
C29_1 C30_1 C31_1 114.0(5) . . ?
C29_1 C30_1 H30A_1 108.7 . . ?
C31_1 C30_1 H30A_1 108.7 . . ?
C29_1 C30_1 H30B_1 108.7 . . ?
C31_1 C30_1 H30B_1 108.7 . . ?
H30A_1 C30_1 H30B_1 107.6 . . ?
C30_1 C31_1 C32_1 114.1(5) . . ?
C30_1 C31_1 H31A_1 108.7 . . ?
C32_1 C31_1 H31A_1 108.7 . . ?
C30_1 C31_1 H31B_1 108.7 . . ?
C32_1 C31_1 H31B_1 108.7 . . ?
H31A_1 C31_1 H31B_1 107.6 . . ?
C33_1 C32_1 C31_1 113.9(5) . . ?
C33_1 C32_1 H32A_1 108.8 . . ?
C31_1 C32_1 H32A_1 108.8 . . ?
C33_1 C32_1 H32B_1 108.8 . . ?
C31_1 C32_1 H32B_1 108.8 . . ?
H32A_1 C32_1 H32B_1 107.7 . . ?
C32_1 C33_1 C34_1 114.0(6) . . ?
C32_1 C33_1 H33A_1 108.8 . . ?
C34_1 C33_1 H33A_1 108.8 . . ?
C32_1 C33_1 H33B_1 108.8 . . ?
C34_1 C33_1 H33B_1 108.8 . . ?
H33A_1 C33_1 H33B_1 107.7 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C1_2 O1_2 C11_2 122.1(4) . . ?
O3_2 N1_2 C8_2 116.3(4) . . ?
O3_2 N1_2 C4_2 115.7(4) . . ?
C8_2 N1_2 C4_2 122.9(4) . . ?
O2_2 C1_2 O1_2 121.2(6) . . ?
O2_2 C1_2 C2_2 126.4(5) . . ?
O1_2 C1_2 C2_2 112.3(5) . . ?
C1_2 C2_2 C7_2 111.1(5) . . ?
C1_2 C2_2 C3_2 113.1(4) . . ?
C7_2 C2_2 C3_2 109.9(5) . . ?
C1_2 C2_2 H2_2 107.5 . . ?
C7_2 C2_2 H2_2 107.5 . . ?
C3_2 C2_2 H2_2 107.5 . . ?
C4_2 C3_2 C2_2 113.9(4) . . ?
C4_2 C3_2 H3A_2 108.8 . . ?
C2_2 C3_2 H3A_2 108.8 . . ?
C4_2 C3_2 H3B_2 108.8 . . ?
C2_2 C3_2 H3B_2 108.8 . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
N1_2 C4_2 C5_2 109.9(4) . . ?
N1_2 C4_2 C3_2 109.2(4) . . ?
C5_2 C4_2 C3_2 112.4(5) . . ?
N1_2 C4_2 C6_2 107.1(4) . . ?
C5_2 C4_2 C6_2 108.8(5) . . ?
C3_2 C4_2 C6_2 109.3(4) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C4_2 C6_2 H6A_2 109.5 . . ?
C4_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C4_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 C8_2 115.5(5) . . ?
C2_2 C7_2 H7A_2 108.4 . . ?
C8_2 C7_2 H7A_2 108.4 . . ?
C2_2 C7_2 H7B_2 108.4 . . ?
C8_2 C7_2 H7B_2 108.4 . . ?
H7A_2 C7_2 H7B_2 107.5 . . ?
N1_2 C8_2 C7_2 108.7(4) . . ?
N1_2 C8_2 C10_2 107.2(4) . . ?
C7_2 C8_2 C10_2 109.9(5) . . ?
N1_2 C8_2 C9_2 110.0(5) . . ?
C7_2 C8_2 C9_2 112.4(5) . . ?
C10_2 C8_2 C9_2 108.5(4) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C16_2 C11_2 C12_2 121.7(5) . . ?
C16_2 C11_2 O1_2 122.3(5) . . ?
C12_2 C11_2 O1_2 115.7(5) . . ?
C11_2 C12_2 C13_2 119.0(5) . . ?
C11_2 C12_2 H12_2 120.5 . . ?
C13_2 C12_2 H12_2 120.5 . . ?
C12_2 C13_2 C14_2 121.4(5) . . ?
C12_2 C13_2 H13_2 119.3 . . ?
C14_2 C13_2 H13_2 119.3 . . ?
C15_2 C14_2 C13_2 117.8(5) . . ?
C15_2 C14_2 C17_2 120.3(5) . . ?
C13_2 C14_2 C17_2 121.9(5) . . ?
C14_2 C15_2 C16_2 120.9(6) . . ?
C14_2 C15_2 H15_2 119.5 . . ?
C16_2 C15_2 H15_2 119.5 . . ?
C11_2 C16_2 C15_2 119.0(5) . . ?
C11_2 C16_2 H16_2 120.5 . . ?
C15_2 C16_2 H16_2 120.5 . . ?
C18_2 C17_2 C22_2 117.3(5) . . ?
C18_2 C17_2 C14_2 122.0(5) . . ?
C22_2 C17_2 C14_2 120.7(5) . . ?
C17_2 C18_2 C19_2 122.0(6) . . ?
C17_2 C18_2 H18_2 119.0 . . ?
C19_2 C18_2 H18_2 119.0 . . ?
C20_2 C19_2 C18_2 120.8(5) . . ?
C20_2 C19_2 H19_2 119.6 . . ?
C18_2 C19_2 H19_2 119.6 . . ?
C21_2 C20_2 C19_2 116.8(6) . . ?
C21_2 C20_2 C23_2 118.3(5) . . ?
C19_2 C20_2 C23_2 125.0(5) . . ?
C20_2 C21_2 C22_2 122.6(6) . . ?
C20_2 C21_2 H21_2 118.7 . . ?
C22_2 C21_2 H21_2 118.7 . . ?
C17_2 C22_2 C21_2 120.5(5) . . ?
C17_2 C22_2 H22_2 119.8 . . ?
C21_2 C22_2 H22_2 119.8 . . ?
C20_2 C23_2 C24_2 119.7(5) . . ?
C20_2 C23_2 H23A_2 107.4 . . ?
C24_2 C23_2 H23A_2 107.4 . . ?
C20_2 C23_2 H23B_2 107.4 . . ?
C24_2 C23_2 H23B_2 107.4 . . ?
H23A_2 C23_2 H23B_2 106.9 . . ?
C23_2 C24_2 C25_2 111.3(5) . . ?
C23_2 C24_2 H24A_2 109.4 . . ?
C25_2 C24_2 H24A_2 109.4 . . ?
C23_2 C24_2 H24B_2 109.4 . . ?
C25_2 C24_2 H24B_2 109.4 . . ?
H24A_2 C24_2 H24B_2 108.0 . . ?
C24_2 C25_2 C26_2 115.4(5) . . ?
C24_2 C25_2 H25A_2 108.4 . . ?
C26_2 C25_2 H25A_2 108.4 . . ?
C24_2 C25_2 H25B_2 108.4 . . ?
C26_2 C25_2 H25B_2 108.4 . . ?
H25A_2 C25_2 H25B_2 107.5 . . ?
C27_2 C26_2 C25_2 113.3(5) . . ?
C27_2 C26_2 H26A_2 108.9 . . ?
C25_2 C26_2 H26A_2 108.9 . . ?
C27_2 C26_2 H26B_2 108.9 . . ?
C25_2 C26_2 H26B_2 108.9 . . ?
H26A_2 C26_2 H26B_2 107.7 . . ?
C28_2 C27_2 C26_2 114.7(5) . . ?
C28_2 C27_2 H27A_2 108.6 . . ?
C26_2 C27_2 H27A_2 108.6 . . ?
C28_2 C27_2 H27B_2 108.6 . . ?
C26_2 C27_2 H27B_2 108.6 . . ?
H27A_2 C27_2 H27B_2 107.6 . . ?
C29_2 C28_2 C27_2 113.4(5) . . ?
C29_2 C28_2 H28A_2 108.9 . . ?
C27_2 C28_2 H28A_2 108.9 . . ?
C29_2 C28_2 H28B_2 108.9 . . ?
C27_2 C28_2 H28B_2 108.9 . . ?
H28A_2 C28_2 H28B_2 107.7 . . ?
C28_2 C29_2 C30_2 114.0(5) . . ?
C28_2 C29_2 H29A_2 108.7 . . ?
C30_2 C29_2 H29A_2 108.7 . . ?
C28_2 C29_2 H29B_2 108.7 . . ?
C30_2 C29_2 H29B_2 108.7 . . ?
H29A_2 C29_2 H29B_2 107.6 . . ?
C31_2 C30_2 C29_2 113.8(5) . . ?
C31_2 C30_2 H30A_2 108.8 . . ?
C29_2 C30_2 H30A_2 108.8 . . ?
C31_2 C30_2 H30B_2 108.8 . . ?
C29_2 C30_2 H30B_2 108.8 . . ?
H30A_2 C30_2 H30B_2 107.7 . . ?
C32_2 C31_2 C30_2 114.4(5) . . ?
C32_2 C31_2 H31A_2 108.7 . . ?
C30_2 C31_2 H31A_2 108.7 . . ?
C32_2 C31_2 H31B_2 108.7 . . ?
C30_2 C31_2 H31B_2 108.7 . . ?
H31A_2 C31_2 H31B_2 107.6 . . ?
C33_2 C32_2 C31_2 114.1(5) . . ?
C33_2 C32_2 H32A_2 108.7 . . ?
C31_2 C32_2 H32A_2 108.7 . . ?
C33_2 C32_2 H32B_2 108.7 . . ?
C31_2 C32_2 H32B_2 108.7 . . ?
H32A_2 C32_2 H32B_2 107.6 . . ?
C32_2 C33_2 C34_2 114.0(5) . . ?
C32_2 C33_2 H33A_2 108.7 . . ?
C34_2 C33_2 H33A_2 108.7 . . ?
C32_2 C33_2 H33B_2 108.7 . . ?
C34_2 C33_2 H33B_2 108.7 . . ?
H33A_2 C33_2 H33B_2 107.6 . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C1_3 O1_3 C11_3 121.8(5) . . ?
O3_3 N1_3 C4_3 116.0(4) . . ?
O3_3 N1_3 C8_3 116.0(4) . . ?
C4_3 N1_3 C8_3 123.4(4) . . ?
O2_3 C1_3 O1_3 121.8(5) . . ?
O2_3 C1_3 C2_3 126.5(5) . . ?
O1_3 C1_3 C2_3 111.7(5) . . ?
C1_3 C2_3 C7_3 110.5(5) . . ?
C1_3 C2_3 C3_3 113.3(4) . . ?
C7_3 C2_3 C3_3 109.1(5) . . ?
C1_3 C2_3 H2_3 107.9 . . ?
C7_3 C2_3 H2_3 107.9 . . ?
C3_3 C2_3 H2_3 107.9 . . ?
C2_3 C3_3 C4_3 114.7(4) . . ?
C2_3 C3_3 H3A_3 108.6 . . ?
C4_3 C3_3 H3A_3 108.6 . . ?
C2_3 C3_3 H3B_3 108.6 . . ?
C4_3 C3_3 H3B_3 108.6 . . ?
H3A_3 C3_3 H3B_3 107.6 . . ?
N1_3 C4_3 C6_3 107.6(4) . . ?
N1_3 C4_3 C3_3 109.0(4) . . ?
C6_3 C4_3 C3_3 109.8(4) . . ?
N1_3 C4_3 C5_3 109.5(4) . . ?
C6_3 C4_3 C5_3 109.1(5) . . ?
C3_3 C4_3 C5_3 111.9(5) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C4_3 C6_3 H6A_3 109.5 . . ?
C4_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C4_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C2_3 C7_3 C8_3 115.2(5) . . ?
C2_3 C7_3 H7A_3 108.5 . . ?
C8_3 C7_3 H7A_3 108.5 . . ?
C2_3 C7_3 H7B_3 108.5 . . ?
C8_3 C7_3 H7B_3 108.5 . . ?
H7A_3 C7_3 H7B_3 107.5 . . ?
N1_3 C8_3 C10_3 107.3(4) . . ?
N1_3 C8_3 C7_3 108.9(4) . . ?
C10_3 C8_3 C7_3 109.7(5) . . ?
N1_3 C8_3 C9_3 109.8(5) . . ?
C10_3 C8_3 C9_3 108.4(4) . . ?
C7_3 C8_3 C9_3 112.6(5) . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C8_3 C10_3 H10A_3 109.5 . . ?
C8_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C8_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C16_3 C11_3 C12_3 122.2(6) . . ?
C16_3 C11_3 O1_3 122.5(5) . . ?
C12_3 C11_3 O1_3 115.2(5) . . ?
C11_3 C12_3 C13_3 118.1(6) . . ?
C11_3 C12_3 H12_3 120.9 . . ?
C13_3 C12_3 H12_3 120.9 . . ?
C14_3 C13_3 C12_3 122.4(5) . . ?
C14_3 C13_3 H13_3 118.8 . . ?
C12_3 C13_3 H13_3 118.8 . . ?
C13_3 C14_3 C15_3 117.5(5) . . ?
C13_3 C14_3 C17_3 122.2(5) . . ?
C15_3 C14_3 C17_3 120.2(5) . . ?
C16_3 C15_3 C14_3 121.1(6) . . ?
C16_3 C15_3 H15_3 119.5 . . ?
C14_3 C15_3 H15_3 119.5 . . ?
C11_3 C16_3 C15_3 118.6(5) . . ?
C11_3 C16_3 H16_3 120.7 . . ?
C15_3 C16_3 H16_3 120.7 . . ?
C22_3 C17_3 C18_3 116.8(6) . . ?
C22_3 C17_3 C14_3 123.5(5) . . ?
C18_3 C17_3 C14_3 119.3(6) . . ?
C19_3 C18_3 C17_3 121.1(6) . . ?
C19_3 C18_3 H18_3 119.4 . . ?
C17_3 C18_3 H18_3 119.4 . . ?
C18_3 C19_3 C20_3 122.0(6) . . ?
C18_3 C19_3 H19_3 119.0 . . ?
C20_3 C19_3 H19_3 119.0 . . ?
C21_3 C20_3 C19_3 116.9(6) . . ?
C21_3 C20_3 C23_3 122.2(6) . . ?
C19_3 C20_3 C23_3 120.8(6) . . ?
C20_3 C21_3 C22_3 121.1(6) . . ?
C20_3 C21_3 H21_3 119.5 . . ?
C22_3 C21_3 H21_3 119.5 . . ?
C17_3 C22_3 C21_3 121.9(6) . . ?
C17_3 C22_3 H22_3 119.0 . . ?
C21_3 C22_3 H22_3 119.0 . . ?
C24_3 C23_3 C20_3 118.3(6) . . ?
C24_3 C23_3 H23A_3 107.7 . . ?
C20_3 C23_3 H23A_3 107.7 . . ?
C24_3 C23_3 H23B_3 107.7 . . ?
C20_3 C23_3 H23B_3 107.7 . . ?
H23A_3 C23_3 H23B_3 107.1 . . ?
C23_3 C24_3 C25_3 110.2(5) . . ?
C23_3 C24_3 H24A_3 109.6 . . ?
C25_3 C24_3 H24A_3 109.6 . . ?
C23_3 C24_3 H24B_3 109.6 . . ?
C25_3 C24_3 H24B_3 109.6 . . ?
H24A_3 C24_3 H24B_3 108.1 . . ?
C26_3 C25_3 C24_3 116.0(5) . . ?
C26_3 C25_3 H25A_3 108.3 . . ?
C24_3 C25_3 H25A_3 108.3 . . ?
C26_3 C25_3 H25B_3 108.3 . . ?
C24_3 C25_3 H25B_3 108.3 . . ?
H25A_3 C25_3 H25B_3 107.4 . . ?
C25_3 C26_3 C27_3 111.3(5) . . ?
C25_3 C26_3 H26A_3 109.4 . . ?
C27_3 C26_3 H26A_3 109.4 . . ?
C25_3 C26_3 H26B_3 109.4 . . ?
C27_3 C26_3 H26B_3 109.4 . . ?
H26A_3 C26_3 H26B_3 108.0 . . ?
C28_3 C27_3 C26_3 115.4(5) . . ?
C28_3 C27_3 H27A_3 108.4 . . ?
C26_3 C27_3 H27A_3 108.4 . . ?
C28_3 C27_3 H27B_3 108.4 . . ?
C26_3 C27_3 H27B_3 108.4 . . ?
H27A_3 C27_3 H27B_3 107.5 . . ?
C27_3 C28_3 C29_3 111.5(5) . . ?
C27_3 C28_3 H28A_3 109.3 . . ?
C29_3 C28_3 H28A_3 109.3 . . ?
C27_3 C28_3 H28B_3 109.3 . . ?
C29_3 C28_3 H28B_3 109.3 . . ?
H28A_3 C28_3 H28B_3 108.0 . . ?
C30_3 C29_3 C28_3 114.6(5) . . ?
C30_3 C29_3 H29A_3 108.6 . . ?
C28_3 C29_3 H29A_3 108.6 . . ?
C30_3 C29_3 H29B_3 108.6 . . ?
C28_3 C29_3 H29B_3 108.6 . . ?
H29A_3 C29_3 H29B_3 107.6 . . ?
C29_3 C30_3 C31_3 112.8(5) . . ?
C29_3 C30_3 H30A_3 109.0 . . ?
C31_3 C30_3 H30A_3 109.0 . . ?
C29_3 C30_3 H30B_3 109.0 . . ?
C31_3 C30_3 H30B_3 109.0 . . ?
H30A_3 C30_3 H30B_3 107.8 . . ?
C32_3 C31_3 C30_3 114.8(5) . . ?
C32_3 C31_3 H31A_3 108.6 . . ?
C30_3 C31_3 H31A_3 108.6 . . ?
C32_3 C31_3 H31B_3 108.6 . . ?
C30_3 C31_3 H31B_3 108.6 . . ?
H31A_3 C31_3 H31B_3 107.5 . . ?
C31_3 C32_3 C33_3 113.1(5) . . ?
C31_3 C32_3 H32A_3 109.0 . . ?
C33_3 C32_3 H32A_3 109.0 . . ?
C31_3 C32_3 H32B_3 109.0 . . ?
C33_3 C32_3 H32B_3 109.0 . . ?
H32A_3 C32_3 H32B_3 107.8 . . ?
C34_3 C33_3 C32_3 113.1(6) . . ?
C34_3 C33_3 H33A_3 109.0 . . ?
C32_3 C33_3 H33A_3 109.0 . . ?
C34_3 C33_3 H33B_3 109.0 . . ?
C32_3 C33_3 H33B_3 109.0 . . ?
H33A_3 C33_3 H33B_3 107.8 . . ?
C33_3 C34_3 H34A_3 109.5 . . ?
C33_3 C34_3 H34B_3 109.5 . . ?
H34A_3 C34_3 H34B_3 109.5 . . ?
C33_3 C34_3 H34C_3 109.5 . . ?
H34A_3 C34_3 H34C_3 109.5 . . ?
H34B_3 C34_3 H34C_3 109.5 . . ?
O2_4 C1_4 O1_4 121.6(5) . . ?
O2_4 C1_4 C2_4 126.5(5) . . ?
O1_4 C1_4 C2_4 111.9(5) . . ?
C1_4 C2_4 C7_4 108.9(5) . . ?
C1_4 C2_4 C3_4 113.9(4) . . ?
C7_4 C2_4 C3_4 109.1(5) . . ?
C1_4 C2_4 H2_4 108.2 . . ?
C7_4 C2_4 H2_4 108.2 . . ?
C3_4 C2_4 H2_4 108.2 . . ?
C2_4 C3_4 C4_4 113.5(4) . . ?
C2_4 C3_4 H3A_4 108.9 . . ?
C4_4 C3_4 H3A_4 108.9 . . ?
C2_4 C3_4 H3B_4 108.9 . . ?
C4_4 C3_4 H3B_4 108.9 . . ?
H3A_4 C3_4 H3B_4 107.7 . . ?
C1_4 O1_4 C11_4 119.9(4) . . ?
O3_4 N1_4 C8_4 116.2(4) . . ?
O3_4 N1_4 C4_4 116.0(4) . . ?
C8_4 N1_4 C4_4 122.7(4) . . ?
N1_4 C4_4 C3_4 109.5(4) . . ?
N1_4 C4_4 C5_4 110.1(4) . . ?
C3_4 C4_4 C5_4 111.9(5) . . ?
N1_4 C4_4 C6_4 106.7(4) . . ?
C3_4 C4_4 C6_4 109.1(4) . . ?
C5_4 C4_4 C6_4 109.4(5) . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C4_4 C6_4 H6A_4 109.5 . . ?
C4_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C4_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C2_4 C7_4 C8_4 115.0(5) . . ?
C2_4 C7_4 H7A_4 108.5 . . ?
C8_4 C7_4 H7A_4 108.5 . . ?
C2_4 C7_4 H7B_4 108.5 . . ?
C8_4 C7_4 H7B_4 108.5 . . ?
H7A_4 C7_4 H7B_4 107.5 . . ?
N1_4 C8_4 C7_4 109.0(4) . . ?
N1_4 C8_4 C10_4 107.1(4) . . ?
C7_4 C8_4 C10_4 109.6(5) . . ?
N1_4 C8_4 C9_4 109.9(5) . . ?
C7_4 C8_4 C9_4 112.7(5) . . ?
C10_4 C8_4 C9_4 108.4(4) . . ?
C8_4 C9_4 H9A_4 109.5 . . ?
C8_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C8_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C8_4 C10_4 H10A_4 109.5 . . ?
C8_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C8_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C16_4 C11_4 C12_4 121.6(5) . . ?
C16_4 C11_4 O1_4 121.1(5) . . ?
C12_4 C11_4 O1_4 116.9(5) . . ?
C11_4 C12_4 C13_4 119.0(5) . . ?
C11_4 C12_4 H12_4 120.5 . . ?
C13_4 C12_4 H12_4 120.5 . . ?
C14_4 C13_4 C12_4 120.9(5) . . ?
C14_4 C13_4 H13_4 119.5 . . ?
C12_4 C13_4 H13_4 119.5 . . ?
C13_4 C14_4 C15_4 118.4(5) . . ?
C13_4 C14_4 C17_4 122.8(5) . . ?
C15_4 C14_4 C17_4 118.8(5) . . ?
C16_4 C15_4 C14_4 120.7(6) . . ?
C16_4 C15_4 H15_4 119.7 . . ?
C14_4 C15_4 H15_4 119.7 . . ?
C11_4 C16_4 C15_4 119.4(5) . . ?
C11_4 C16_4 H16_4 120.3 . . ?
C15_4 C16_4 H16_4 120.3 . . ?
C22_4 C17_4 C18_4 116.7(6) . . ?
C22_4 C17_4 C14_4 120.9(5) . . ?
C18_4 C17_4 C14_4 122.3(5) . . ?
C17_4 C18_4 C19_4 120.9(6) . . ?
C17_4 C18_4 H18_4 119.5 . . ?
C19_4 C18_4 H18_4 119.5 . . ?
C20_4 C19_4 C18_4 121.9(5) . . ?
C20_4 C19_4 H19_4 119.1 . . ?
C18_4 C19_4 H19_4 119.1 . . ?
C19_4 C20_4 C21_4 117.4(6) . . ?
C19_4 C20_4 C23_4 124.0(5) . . ?
C21_4 C20_4 C23_4 118.6(5) . . ?
C22_4 C21_4 C20_4 121.5(6) . . ?
C22_4 C21_4 H21_4 119.3 . . ?
C20_4 C21_4 H21_4 119.3 . . ?
C17_4 C22_4 C21_4 121.6(5) . . ?
C17_4 C22_4 H22_4 119.2 . . ?
C21_4 C22_4 H22_4 119.2 . . ?
C24_4 C23_4 C20_4 118.4(5) . . ?
C24_4 C23_4 H23A_4 107.7 . . ?
C20_4 C23_4 H23A_4 107.7 . . ?
C24_4 C23_4 H23B_4 107.7 . . ?
C20_4 C23_4 H23B_4 107.7 . . ?
H23A_4 C23_4 H23B_4 107.1 . . ?
C23_4 C24_4 C25_4 111.9(5) . . ?
C23_4 C24_4 H24A_4 109.2 . . ?
C25_4 C24_4 H24A_4 109.2 . . ?
C23_4 C24_4 H24B_4 109.2 . . ?
C25_4 C24_4 H24B_4 109.2 . . ?
H24A_4 C24_4 H24B_4 107.9 . . ?
C24_4 C25_4 C26_4 114.6(5) . . ?
C24_4 C25_4 H25A_4 108.6 . . ?
C26_4 C25_4 H25A_4 108.6 . . ?
C24_4 C25_4 H25B_4 108.6 . . ?
C26_4 C25_4 H25B_4 108.6 . . ?
H25A_4 C25_4 H25B_4 107.6 . . ?
C27_4 C26_4 C25_4 114.2(5) . . ?
C27_4 C26_4 H26A_4 108.7 . . ?
C25_4 C26_4 H26A_4 108.7 . . ?
C27_4 C26_4 H26B_4 108.7 . . ?
C25_4 C26_4 H26B_4 108.7 . . ?
H26A_4 C26_4 H26B_4 107.6 . . ?
C26_4 C27_4 C28_4 113.9(5) . . ?
C26_4 C27_4 H27A_4 108.8 . . ?
C28_4 C27_4 H27A_4 108.8 . . ?
C26_4 C27_4 H27B_4 108.8 . . ?
C28_4 C27_4 H27B_4 108.8 . . ?
H27A_4 C27_4 H27B_4 107.7 . . ?
C29_4 C28_4 C27_4 114.5(5) . . ?
C29_4 C28_4 H28A_4 108.6 . . ?
C27_4 C28_4 H28A_4 108.6 . . ?
C29_4 C28_4 H28B_4 108.6 . . ?
C27_4 C28_4 H28B_4 108.6 . . ?
H28A_4 C28_4 H28B_4 107.6 . . ?
C28_4 C29_4 C30_4 114.4(5) . . ?
C28_4 C29_4 H29A_4 108.7 . . ?
C30_4 C29_4 H29A_4 108.7 . . ?
C28_4 C29_4 H29B_4 108.7 . . ?
C30_4 C29_4 H29B_4 108.7 . . ?
H29A_4 C29_4 H29B_4 107.6 . . ?
C31_4 C30_4 C29_4 113.2(5) . . ?
C31_4 C30_4 H30A_4 108.9 . . ?
C29_4 C30_4 H30A_4 108.9 . . ?
C31_4 C30_4 H30B_4 108.9 . . ?
C29_4 C30_4 H30B_4 108.9 . . ?
H30A_4 C30_4 H30B_4 107.7 . . ?
C30_4 C31_4 C32_4 114.7(5) . . ?
C30_4 C31_4 H31A_4 108.6 . . ?
C32_4 C31_4 H31A_4 108.6 . . ?
C30_4 C31_4 H31B_4 108.6 . . ?
C32_4 C31_4 H31B_4 108.6 . . ?
H31A_4 C31_4 H31B_4 107.6 . . ?
C33_4 C32_4 C31_4 113.2(5) . . ?
C33_4 C32_4 H32A_4 108.9 . . ?
C31_4 C32_4 H32A_4 108.9 . . ?
C33_4 C32_4 H32B_4 108.9 . . ?
C31_4 C32_4 H32B_4 108.9 . . ?
H32A_4 C32_4 H32B_4 107.8 . . ?
C32_4 C33_4 C34_4 114.0(6) . . ?
C32_4 C33_4 H33A_4 108.8 . . ?
C34_4 C33_4 H33A_4 108.8 . . ?
C32_4 C33_4 H33B_4 108.8 . . ?
C34_4 C33_4 H33B_4 108.8 . . ?
H33A_4 C33_4 H33B_4 107.7 . . ?
C33_4 C34_4 H34A_4 109.5 . . ?
C33_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C33_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C1_5 O1_5 C11_5 121.7(4) . . ?
O3_5 N1_5 C4_5 116.4(4) . . ?
O3_5 N1_5 C8_5 116.3(4) . . ?
C4_5 N1_5 C8_5 122.6(4) . . ?
O2_5 C1_5 O1_5 121.9(6) . . ?
O2_5 C1_5 C2_5 125.7(5) . . ?
O1_5 C1_5 C2_5 112.3(5) . . ?
C1_5 C2_5 C7_5 110.0(5) . . ?
C1_5 C2_5 C3_5 113.2(4) . . ?
C7_5 C2_5 C3_5 109.3(5) . . ?
C1_5 C2_5 H2_5 108.1 . . ?
C7_5 C2_5 H2_5 108.1 . . ?
C3_5 C2_5 H2_5 108.1 . . ?
C4_5 C3_5 C2_5 114.1(4) . . ?
C4_5 C3_5 H3A_5 108.7 . . ?
C2_5 C3_5 H3A_5 108.7 . . ?
C4_5 C3_5 H3B_5 108.7 . . ?
C2_5 C3_5 H3B_5 108.7 . . ?
H3A_5 C3_5 H3B_5 107.6 . . ?
N1_5 C4_5 C3_5 108.8(4) . . ?
N1_5 C4_5 C5_5 110.0(4) . . ?
C3_5 C4_5 C5_5 112.8(5) . . ?
N1_5 C4_5 C6_5 107.4(4) . . ?
C3_5 C4_5 C6_5 108.7(4) . . ?
C5_5 C4_5 C6_5 109.0(5) . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C4_5 C6_5 H6A_5 109.5 . . ?
C4_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C4_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C8_5 C7_5 C2_5 113.6(5) . . ?
C8_5 C7_5 H7A_5 108.8 . . ?
C2_5 C7_5 H7A_5 108.8 . . ?
C8_5 C7_5 H7B_5 108.8 . . ?
C2_5 C7_5 H7B_5 108.8 . . ?
H7A_5 C7_5 H7B_5 107.7 . . ?
N1_5 C8_5 C7_5 109.8(4) . . ?
N1_5 C8_5 C10_5 107.3(4) . . ?
C7_5 C8_5 C10_5 109.4(5) . . ?
N1_5 C8_5 C9_5 108.9(5) . . ?
C7_5 C8_5 C9_5 112.1(5) . . ?
C10_5 C8_5 C9_5 109.2(4) . . ?
C8_5 C9_5 H9A_5 109.5 . . ?
C8_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C8_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C8_5 C10_5 H10A_5 109.5 . . ?
C8_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C8_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C16_5 C11_5 C12_5 121.8(5) . . ?
C16_5 C11_5 O1_5 122.6(5) . . ?
C12_5 C11_5 O1_5 115.4(5) . . ?
C11_5 C12_5 C13_5 118.8(6) . . ?
C11_5 C12_5 H12_5 120.6 . . ?
C13_5 C12_5 H12_5 120.6 . . ?
C12_5 C13_5 C14_5 121.3(5) . . ?
C12_5 C13_5 H13_5 119.4 . . ?
C14_5 C13_5 H13_5 119.4 . . ?
C15_5 C14_5 C13_5 117.1(5) . . ?
C15_5 C14_5 C17_5 120.9(5) . . ?
C13_5 C14_5 C17_5 121.9(5) . . ?
C16_5 C15_5 C14_5 122.1(6) . . ?
C16_5 C15_5 H15_5 119.0 . . ?
C14_5 C15_5 H15_5 119.0 . . ?
C11_5 C16_5 C15_5 118.7(5) . . ?
C11_5 C16_5 H16_5 120.6 . . ?
C15_5 C16_5 H16_5 120.6 . . ?
C18_5 C17_5 C22_5 116.5(6) . . ?
C18_5 C17_5 C14_5 122.2(6) . . ?
C22_5 C17_5 C14_5 121.3(5) . . ?
C17_5 C18_5 C19_5 121.9(6) . . ?
C17_5 C18_5 H18_5 119.0 . . ?
C19_5 C18_5 H18_5 119.0 . . ?
C20_5 C19_5 C18_5 121.6(5) . . ?
C20_5 C19_5 H19_5 119.2 . . ?
C18_5 C19_5 H19_5 119.2 . . ?
C19_5 C20_5 C21_5 116.6(6) . . ?
C19_5 C20_5 C23_5 125.0(5) . . ?
C21_5 C20_5 C23_5 118.4(6) . . ?
C22_5 C21_5 C20_5 121.8(6) . . ?
C22_5 C21_5 H21_5 119.1 . . ?
C20_5 C21_5 H21_5 119.1 . . ?
C21_5 C22_5 C17_5 121.6(5) . . ?
C21_5 C22_5 H22_5 119.2 . . ?
C17_5 C22_5 H22_5 119.2 . . ?
C20_5 C23_5 C24_5 118.4(5) . . ?
C20_5 C23_5 H23A_5 107.7 . . ?
C24_5 C23_5 H23A_5 107.7 . . ?
C20_5 C23_5 H23B_5 107.7 . . ?
C24_5 C23_5 H23B_5 107.7 . . ?
H23A_5 C23_5 H23B_5 107.1 . . ?
C25_5 C24_5 C23_5 111.4(5) . . ?
C25_5 C24_5 H24A_5 109.4 . . ?
C23_5 C24_5 H24A_5 109.4 . . ?
C25_5 C24_5 H24B_5 109.4 . . ?
C23_5 C24_5 H24B_5 109.4 . . ?
H24A_5 C24_5 H24B_5 108.0 . . ?
C24_5 C25_5 C26_5 114.3(5) . . ?
C24_5 C25_5 H25A_5 108.7 . . ?
C26_5 C25_5 H25A_5 108.7 . . ?
C24_5 C25_5 H25B_5 108.7 . . ?
C26_5 C25_5 H25B_5 108.7 . . ?
H25A_5 C25_5 H25B_5 107.6 . . ?
C27_5 C26_5 C25_5 113.6(5) . . ?
C27_5 C26_5 H26A_5 108.8 . . ?
C25_5 C26_5 H26A_5 108.8 . . ?
C27_5 C26_5 H26B_5 108.8 . . ?
C25_5 C26_5 H26B_5 108.8 . . ?
H26A_5 C26_5 H26B_5 107.7 . . ?
C26_5 C27_5 C28_5 115.1(5) . . ?
C26_5 C27_5 H27A_5 108.5 . . ?
C28_5 C27_5 H27A_5 108.5 . . ?
C26_5 C27_5 H27B_5 108.5 . . ?
C28_5 C27_5 H27B_5 108.5 . . ?
H27A_5 C27_5 H27B_5 107.5 . . ?
C29_5 C28_5 C27_5 113.4(5) . . ?
C29_5 C28_5 H28A_5 108.9 . . ?
C27_5 C28_5 H28A_5 108.9 . . ?
C29_5 C28_5 H28B_5 108.9 . . ?
C27_5 C28_5 H28B_5 108.9 . . ?
H28A_5 C28_5 H28B_5 107.7 . . ?
C30_5 C29_5 C28_5 114.2(5) . . ?
C30_5 C29_5 H29A_5 108.7 . . ?
C28_5 C29_5 H29A_5 108.7 . . ?
C30_5 C29_5 H29B_5 108.7 . . ?
C28_5 C29_5 H29B_5 108.7 . . ?
H29A_5 C29_5 H29B_5 107.6 . . ?
C31_5 C30_5 C29_5 113.4(5) . . ?
C31_5 C30_5 H30A_5 108.9 . . ?
C29_5 C30_5 H30A_5 108.9 . . ?
C31_5 C30_5 H30B_5 108.9 . . ?
C29_5 C30_5 H30B_5 108.9 . . ?
H30A_5 C30_5 H30B_5 107.7 . . ?
C30_5 C31_5 C32_5 115.3(5) . . ?
C30_5 C31_5 H31A_5 108.5 . . ?
C32_5 C31_5 H31A_5 108.5 . . ?
C30_5 C31_5 H31B_5 108.5 . . ?
C32_5 C31_5 H31B_5 108.5 . . ?
H31A_5 C31_5 H31B_5 107.5 . . ?
C33_5 C32_5 C31_5 114.2(5) . . ?
C33_5 C32_5 H32A_5 108.7 . . ?
C31_5 C32_5 H32A_5 108.7 . . ?
C33_5 C32_5 H32B_5 108.7 . . ?
C31_5 C32_5 H32B_5 108.7 . . ?
H32A_5 C32_5 H32B_5 107.6 . . ?
C32_5 C33_5 C34_5 115.2(6) . . ?
C32_5 C33_5 H33A_5 108.5 . . ?
C34_5 C33_5 H33A_5 108.5 . . ?
C32_5 C33_5 H33B_5 108.5 . . ?
C34_5 C33_5 H33B_5 108.5 . . ?
H33A_5 C33_5 H33B_5 107.5 . . ?
C33_5 C34_5 H34A_5 109.5 . . ?
C33_5 C34_5 H34B_5 109.5 . . ?
H34A_5 C34_5 H34B_5 109.5 . . ?
C33_5 C34_5 H34C_5 109.5 . . ?
H34A_5 C34_5 H34C_5 109.5 . . ?
H34B_5 C34_5 H34C_5 109.5 . . ?
C1_6 O1_6 C11_6 121.6(5) . . ?
O3_6 N1_6 C4_6 116.5(5) . . ?
O3_6 N1_6 C8_6 115.6(4) . . ?
C4_6 N1_6 C8_6 123.6(4) . . ?
O2_6 C1_6 O1_6 120.9(6) . . ?
O2_6 C1_6 C2_6 127.1(5) . . ?
O1_6 C1_6 C2_6 112.0(5) . . ?
C1_6 C2_6 C7_6 109.6(5) . . ?
C1_6 C2_6 C3_6 112.8(4) . . ?
C7_6 C2_6 C3_6 109.8(5) . . ?
C1_6 C2_6 H2_6 108.2 . . ?
C7_6 C2_6 H2_6 108.2 . . ?
C3_6 C2_6 H2_6 108.2 . . ?
C2_6 C3_6 C4_6 114.0(4) . . ?
C2_6 C3_6 H3A_6 108.7 . . ?
C4_6 C3_6 H3A_6 108.7 . . ?
C2_6 C3_6 H3B_6 108.7 . . ?
C4_6 C3_6 H3B_6 108.7 . . ?
H3A_6 C3_6 H3B_6 107.6 . . ?
N1_6 C4_6 C6_6 107.4(5) . . ?
N1_6 C4_6 C5_6 109.7(4) . . ?
C6_6 C4_6 C5_6 109.1(5) . . ?
N1_6 C4_6 C3_6 109.1(5) . . ?
C6_6 C4_6 C3_6 109.3(5) . . ?
C5_6 C4_6 C3_6 112.2(5) . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C4_6 C6_6 H6A_6 109.5 . . ?
C4_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C4_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C2_6 C7_6 C8_6 115.2(5) . . ?
C2_6 C7_6 H7A_6 108.5 . . ?
C8_6 C7_6 H7A_6 108.5 . . ?
C2_6 C7_6 H7B_6 108.5 . . ?
C8_6 C7_6 H7B_6 108.5 . . ?
H7A_6 C7_6 H7B_6 107.5 . . ?
N1_6 C8_6 C7_6 109.2(4) . . ?
N1_6 C8_6 C10_6 107.9(5) . . ?
C7_6 C8_6 C10_6 109.2(5) . . ?
N1_6 C8_6 C9_6 109.4(5) . . ?
C7_6 C8_6 C9_6 112.1(5) . . ?
C10_6 C8_6 C9_6 109.1(4) . . ?
C8_6 C9_6 H9A_6 109.5 . . ?
C8_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C8_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C8_6 C10_6 H10A_6 109.5 . . ?
C8_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C8_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C12_6 C11_6 C16_6 121.7(6) . . ?
C12_6 C11_6 O1_6 115.9(6) . . ?
C16_6 C11_6 O1_6 122.1(5) . . ?
C11_6 C12_6 C13_6 118.9(6) . . ?
C11_6 C12_6 H12_6 120.5 . . ?
C13_6 C12_6 H12_6 120.5 . . ?
C12_6 C13_6 C14_6 121.7(5) . . ?
C12_6 C13_6 H13_6 119.1 . . ?
C14_6 C13_6 H13_6 119.1 . . ?
C13_6 C14_6 C15_6 117.3(6) . . ?
C13_6 C14_6 C17_6 121.1(5) . . ?
C15_6 C14_6 C17_6 121.3(6) . . ?
C16_6 C15_6 C14_6 121.3(6) . . ?
C16_6 C15_6 H15_6 119.4 . . ?
C14_6 C15_6 H15_6 119.4 . . ?
C11_6 C16_6 C15_6 118.9(5) . . ?
C11_6 C16_6 H16_6 120.6 . . ?
C15_6 C16_6 H16_6 120.6 . . ?
C18_6 C17_6 C22_6 117.0(6) . . ?
C18_6 C17_6 C14_6 120.5(6) . . ?
C22_6 C17_6 C14_6 122.3(5) . . ?
C17_6 C18_6 C19_6 121.2(6) . . ?
C17_6 C18_6 H18_6 119.4 . . ?
C19_6 C18_6 H18_6 119.4 . . ?
C20_6 C19_6 C18_6 121.9(5) . . ?
C20_6 C19_6 H19_6 119.0 . . ?
C18_6 C19_6 H19_6 119.0 . . ?
C21_6 C20_6 C19_6 116.8(6) . . ?
C21_6 C20_6 C23_6 122.5(6) . . ?
C19_6 C20_6 C23_6 120.5(6) . . ?
C20_6 C21_6 C22_6 122.3(7) . . ?
C20_6 C21_6 H21_6 118.8 . . ?
C22_6 C21_6 H21_6 118.8 . . ?
C21_6 C22_6 C17_6 120.4(6) . . ?
C21_6 C22_6 H22_6 119.8 . . ?
C17_6 C22_6 H22_6 119.8 . . ?
C24_6 C23_6 C20_6 117.8(6) . . ?
C24_6 C23_6 H23A_6 107.9 . . ?
C20_6 C23_6 H23A_6 107.9 . . ?
C24_6 C23_6 H23B_6 107.9 . . ?
C20_6 C23_6 H23B_6 107.9 . . ?
H23A_6 C23_6 H23B_6 107.2 . . ?
C23_6 C24_6 C25_6 110.1(5) . . ?
C23_6 C24_6 H24A_6 109.6 . . ?
C25_6 C24_6 H24A_6 109.6 . . ?
C23_6 C24_6 H24B_6 109.6 . . ?
C25_6 C24_6 H24B_6 109.6 . . ?
H24A_6 C24_6 H24B_6 108.2 . . ?
C26_6 C25_6 C24_6 115.9(6) . . ?
C26_6 C25_6 H25A_6 108.3 . . ?
C24_6 C25_6 H25A_6 108.3 . . ?
C26_6 C25_6 H25B_6 108.3 . . ?
C24_6 C25_6 H25B_6 108.3 . . ?
H25A_6 C25_6 H25B_6 107.4 . . ?
C25_6 C26_6 C27_6 111.6(5) . . ?
C25_6 C26_6 H26A_6 109.3 . . ?
C27_6 C26_6 H26A_6 109.3 . . ?
C25_6 C26_6 H26B_6 109.3 . . ?
C27_6 C26_6 H26B_6 109.3 . . ?
H26A_6 C26_6 H26B_6 108.0 . . ?
C28_6 C27_6 C26_6 115.6(5) . . ?
C28_6 C27_6 H27A_6 108.4 . . ?
C26_6 C27_6 H27A_6 108.4 . . ?
C28_6 C27_6 H27B_6 108.4 . . ?
C26_6 C27_6 H27B_6 108.4 . . ?
H27A_6 C27_6 H27B_6 107.4 . . ?
C27_6 C28_6 C29_6 111.9(5) . . ?
C27_6 C28_6 H28A_6 109.2 . . ?
C29_6 C28_6 H28A_6 109.2 . . ?
C27_6 C28_6 H28B_6 109.2 . . ?
C29_6 C28_6 H28B_6 109.2 . . ?
H28A_6 C28_6 H28B_6 107.9 . . ?
C30_6 C29_6 C28_6 115.5(6) . . ?
C30_6 C29_6 H29A_6 108.4 . . ?
C28_6 C29_6 H29A_6 108.4 . . ?
C30_6 C29_6 H29B_6 108.4 . . ?
C28_6 C29_6 H29B_6 108.4 . . ?
H29A_6 C29_6 H29B_6 107.5 . . ?
C29_6 C30_6 C31_6 113.1(5) . . ?
C29_6 C30_6 H30A_6 109.0 . . ?
C31_6 C30_6 H30A_6 109.0 . . ?
C29_6 C30_6 H30B_6 109.0 . . ?
C31_6 C30_6 H30B_6 109.0 . . ?
H30A_6 C30_6 H30B_6 107.8 . . ?
C30_6 C31_6 C32_6 114.3(5) . . ?
C30_6 C31_6 H31A_6 108.7 . . ?
C32_6 C31_6 H31A_6 108.7 . . ?
C30_6 C31_6 H31B_6 108.7 . . ?
C32_6 C31_6 H31B_6 108.7 . . ?
H31A_6 C31_6 H31B_6 107.6 . . ?
C33_6 C32_6 C31_6 112.6(6) . . ?
C33_6 C32_6 H32A_6 109.1 . . ?
C31_6 C32_6 H32A_6 109.1 . . ?
C33_6 C32_6 H32B_6 109.1 . . ?
C31_6 C32_6 H32B_6 109.1 . . ?
H32A_6 C32_6 H32B_6 107.8 . . ?
C32_6 C33_6 C34_6 113.8(6) . . ?
C32_6 C33_6 H33A_6 108.8 . . ?
C34_6 C33_6 H33A_6 108.8 . . ?
C32_6 C33_6 H33B_6 108.8 . . ?
C34_6 C33_6 H33B_6 108.8 . . ?
H33A_6 C33_6 H33B_6 107.7 . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11_1 O1_1 C1_1 O2_1 -2.9(9) . . . . ?
C11_1 O1_1 C1_1 C2_1 176.3(5) . . . . ?
O2_1 C1_1 C2_1 C7_1 -25.6(9) . . . . ?
O1_1 C1_1 C2_1 C7_1 155.2(5) . . . . ?
O2_1 C1_1 C2_1 C3_1 -149.1(6) . . . . ?
O1_1 C1_1 C2_1 C3_1 31.7(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.2(5) . . . . ?
C7_1 C2_1 C3_1 C4_1 55.3(6) . . . . ?
O3_1 N1_1 C4_1 C6_1 -44.7(7) . . . . ?
C8_1 N1_1 C4_1 C6_1 159.9(5) . . . . ?
O3_1 N1_1 C4_1 C5_1 74.3(6) . . . . ?
C8_1 N1_1 C4_1 C5_1 -81.1(7) . . . . ?
O3_1 N1_1 C4_1 C3_1 -163.5(4) . . . . ?
C8_1 N1_1 C4_1 C3_1 41.1(7) . . . . ?
C2_1 C3_1 C4_1 N1_1 -46.3(6) . . . . ?
C2_1 C3_1 C4_1 C6_1 -164.5(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 74.6(6) . . . . ?
C1_1 C2_1 C7_1 C8_1 178.5(5) . . . . ?
C3_1 C2_1 C7_1 C8_1 -56.0(7) . . . . ?
O3_1 N1_1 C8_1 C10_1 45.7(7) . . . . ?
C4_1 N1_1 C8_1 C10_1 -159.0(5) . . . . ?
O3_1 N1_1 C8_1 C7_1 164.0(5) . . . . ?
C4_1 N1_1 C8_1 C7_1 -40.6(7) . . . . ?
O3_1 N1_1 C8_1 C9_1 -73.3(6) . . . . ?
C4_1 N1_1 C8_1 C9_1 82.1(6) . . . . ?
C2_1 C7_1 C8_1 N1_1 46.3(6) . . . . ?
C2_1 C7_1 C8_1 C10_1 164.2(5) . . . . ?
C2_1 C7_1 C8_1 C9_1 -75.5(6) . . . . ?
C1_1 O1_1 C11_1 C16_1 -48.7(8) . . . . ?
C1_1 O1_1 C11_1 C12_1 134.8(5) . . . . ?
C16_1 C11_1 C12_1 C13_1 -2.4(9) . . . . ?
O1_1 C11_1 C12_1 C13_1 174.1(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.5(9) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.6(8) . . . . ?
C12_1 C13_1 C14_1 C17_1 -177.8(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.1(9) . . . . ?
C17_1 C14_1 C15_1 C16_1 178.6(5) . . . . ?
C12_1 C11_1 C16_1 C15_1 3.0(9) . . . . ?
O1_1 C11_1 C16_1 C15_1 -173.2(5) . . . . ?
C14_1 C15_1 C16_1 C11_1 -1.9(9) . . . . ?
C13_1 C14_1 C17_1 C18_1 35.9(9) . . . . ?
C15_1 C14_1 C17_1 C18_1 -142.5(6) . . . . ?
C13_1 C14_1 C17_1 C22_1 -147.8(6) . . . . ?
C15_1 C14_1 C17_1 C22_1 33.9(8) . . . . ?
C22_1 C17_1 C18_1 C19_1 -1.5(10) . . . . ?
C14_1 C17_1 C18_1 C19_1 175.0(6) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.5(10) . . . . ?
C18_1 C19_1 C20_1 C21_1 2.5(10) . . . . ?
C18_1 C19_1 C20_1 C23_1 -176.4(6) . . . . ?
C19_1 C20_1 C21_1 C22_1 -2.5(11) . . . . ?
C23_1 C20_1 C21_1 C22_1 176.4(6) . . . . ?
C20_1 C21_1 C22_1 C17_1 0.6(11) . . . . ?
C18_1 C17_1 C22_1 C21_1 1.5(10) . . . . ?
C14_1 C17_1 C22_1 C21_1 -175.0(6) . . . . ?
C21_1 C20_1 C23_1 C24_1 174.7(6) . . . . ?
C19_1 C20_1 C23_1 C24_1 -6.4(10) . . . . ?
C20_1 C23_1 C24_1 C25_1 -178.6(6) . . . . ?
C23_1 C24_1 C25_1 C26_1 174.3(6) . . . . ?
C24_1 C25_1 C26_1 C27_1 -177.8(6) . . . . ?
C25_1 C26_1 C27_1 C28_1 177.3(6) . . . . ?
C26_1 C27_1 C28_1 C29_1 176.2(5) . . . . ?
C27_1 C28_1 C29_1 C30_1 -176.4(5) . . . . ?
C28_1 C29_1 C30_1 C31_1 179.1(5) . . . . ?
C29_1 C30_1 C31_1 C32_1 -178.7(5) . . . . ?
C30_1 C31_1 C32_1 C33_1 179.4(6) . . . . ?
C31_1 C32_1 C33_1 C34_1 -179.6(6) . . . . ?
C11_2 O1_2 C1_2 O2_2 -2.5(10) . . . . ?
C11_2 O1_2 C1_2 C2_2 179.3(5) . . . . ?
O2_2 C1_2 C2_2 C7_2 -14.7(9) . . . . ?
O1_2 C1_2 C2_2 C7_2 163.3(5) . . . . ?
O2_2 C1_2 C2_2 C3_2 -138.8(7) . . . . ?
O1_2 C1_2 C2_2 C3_2 39.3(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -179.9(5) . . . . ?
C7_2 C2_2 C3_2 C4_2 55.4(6) . . . . ?
O3_2 N1_2 C4_2 C5_2 73.3(6) . . . . ?
C8_2 N1_2 C4_2 C5_2 -80.6(6) . . . . ?
O3_2 N1_2 C4_2 C3_2 -163.0(4) . . . . ?
C8_2 N1_2 C4_2 C3_2 43.1(7) . . . . ?
O3_2 N1_2 C4_2 C6_2 -44.8(6) . . . . ?
C8_2 N1_2 C4_2 C6_2 161.4(5) . . . . ?
C2_2 C3_2 C4_2 N1_2 -47.4(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 74.8(6) . . . . ?
C2_2 C3_2 C4_2 C6_2 -164.3(5) . . . . ?
C1_2 C2_2 C7_2 C8_2 178.5(5) . . . . ?
C3_2 C2_2 C7_2 C8_2 -55.7(6) . . . . ?
O3_2 N1_2 C8_2 C7_2 163.9(5) . . . . ?
C4_2 N1_2 C8_2 C7_2 -42.4(7) . . . . ?
O3_2 N1_2 C8_2 C10_2 45.2(6) . . . . ?
C4_2 N1_2 C8_2 C10_2 -161.1(5) . . . . ?
O3_2 N1_2 C8_2 C9_2 -72.6(6) . . . . ?
C4_2 N1_2 C8_2 C9_2 81.1(6) . . . . ?
C2_2 C7_2 C8_2 N1_2 47.1(6) . . . . ?
C2_2 C7_2 C8_2 C10_2 164.2(5) . . . . ?
C2_2 C7_2 C8_2 C9_2 -74.9(6) . . . . ?
C1_2 O1_2 C11_2 C16_2 -57.0(8) . . . . ?
C1_2 O1_2 C11_2 C12_2 129.1(6) . . . . ?
C16_2 C11_2 C12_2 C13_2 -3.4(9) . . . . ?
O1_2 C11_2 C12_2 C13_2 170.5(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.2(8) . . . . ?
C12_2 C13_2 C14_2 C15_2 2.8(8) . . . . ?
C12_2 C13_2 C14_2 C17_2 -174.6(5) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2.6(8) . . . . ?
C17_2 C14_2 C15_2 C16_2 174.8(5) . . . . ?
C12_2 C11_2 C16_2 C15_2 3.5(9) . . . . ?
O1_2 C11_2 C16_2 C15_2 -170.0(5) . . . . ?
C14_2 C15_2 C16_2 C11_2 -0.4(9) . . . . ?
C15_2 C14_2 C17_2 C18_2 -144.6(6) . . . . ?
C13_2 C14_2 C17_2 C18_2 32.8(9) . . . . ?
C15_2 C14_2 C17_2 C22_2 32.7(8) . . . . ?
C13_2 C14_2 C17_2 C22_2 -150.0(6) . . . . ?
C22_2 C17_2 C18_2 C19_2 -1.7(9) . . . . ?
C14_2 C17_2 C18_2 C19_2 175.7(6) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.2(10) . . . . ?
C18_2 C19_2 C20_2 C21_2 2.1(9) . . . . ?
C18_2 C19_2 C20_2 C23_2 -177.2(6) . . . . ?
C19_2 C20_2 C21_2 C22_2 -2.1(10) . . . . ?
C23_2 C20_2 C21_2 C22_2 177.2(6) . . . . ?
C18_2 C17_2 C22_2 C21_2 1.7(9) . . . . ?
C14_2 C17_2 C22_2 C21_2 -175.7(6) . . . . ?
C20_2 C21_2 C22_2 C17_2 0.2(10) . . . . ?
C21_2 C20_2 C23_2 C24_2 175.3(6) . . . . ?
C19_2 C20_2 C23_2 C24_2 -5.4(10) . . . . ?
C20_2 C23_2 C24_2 C25_2 -178.6(6) . . . . ?
C23_2 C24_2 C25_2 C26_2 174.1(6) . . . . ?
C24_2 C25_2 C26_2 C27_2 -178.1(6) . . . . ?
C25_2 C26_2 C27_2 C28_2 175.1(6) . . . . ?
C26_2 C27_2 C28_2 C29_2 179.3(6) . . . . ?
C27_2 C28_2 C29_2 C30_2 178.1(6) . . . . ?
C28_2 C29_2 C30_2 C31_2 -178.4(6) . . . . ?
C29_2 C30_2 C31_2 C32_2 177.3(6) . . . . ?
C30_2 C31_2 C32_2 C33_2 -178.8(6) . . . . ?
C31_2 C32_2 C33_2 C34_2 179.7(6) . . . . ?
C11_3 O1_3 C1_3 O2_3 0.2(10) . . . . ?
C11_3 O1_3 C1_3 C2_3 -178.5(5) . . . . ?
O2_3 C1_3 C2_3 C7_3 -13.7(9) . . . . ?
O1_3 C1_3 C2_3 C7_3 164.9(5) . . . . ?
O2_3 C1_3 C2_3 C3_3 -136.4(7) . . . . ?
O1_3 C1_3 C2_3 C3_3 42.2(7) . . . . ?
C1_3 C2_3 C3_3 C4_3 179.7(5) . . . . ?
C7_3 C2_3 C3_3 C4_3 56.2(7) . . . . ?
O3_3 N1_3 C4_3 C6_3 -44.7(6) . . . . ?
C8_3 N1_3 C4_3 C6_3 160.4(5) . . . . ?
O3_3 N1_3 C4_3 C3_3 -163.6(4) . . . . ?
C8_3 N1_3 C4_3 C3_3 41.4(7) . . . . ?
O3_3 N1_3 C4_3 C5_3 73.7(6) . . . . ?
C8_3 N1_3 C4_3 C5_3 -81.3(6) . . . . ?
C2_3 C3_3 C4_3 N1_3 -47.2(6) . . . . ?
C2_3 C3_3 C4_3 C6_3 -164.7(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 74.1(6) . . . . ?
C1_3 C2_3 C7_3 C8_3 178.6(5) . . . . ?
C3_3 C2_3 C7_3 C8_3 -56.2(6) . . . . ?
O3_3 N1_3 C8_3 C10_3 45.2(6) . . . . ?
C4_3 N1_3 C8_3 C10_3 -159.8(5) . . . . ?
O3_3 N1_3 C8_3 C7_3 163.9(5) . . . . ?
C4_3 N1_3 C8_3 C7_3 -41.2(7) . . . . ?
O3_3 N1_3 C8_3 C9_3 -72.3(6) . . . . ?
C4_3 N1_3 C8_3 C9_3 82.6(6) . . . . ?
C2_3 C7_3 C8_3 N1_3 47.0(6) . . . . ?
C2_3 C7_3 C8_3 C10_3 164.2(5) . . . . ?
C2_3 C7_3 C8_3 C9_3 -75.0(6) . . . . ?
C1_3 O1_3 C11_3 C16_3 -58.7(8) . . . . ?
C1_3 O1_3 C11_3 C12_3 126.4(6) . . . . ?
C16_3 C11_3 C12_3 C13_3 -3.5(9) . . . . ?
O1_3 C11_3 C12_3 C13_3 171.4(5) . . . . ?
C11_3 C12_3 C13_3 C14_3 -0.6(9) . . . . ?
C12_3 C13_3 C14_3 C15_3 3.9(9) . . . . ?
C12_3 C13_3 C14_3 C17_3 -171.4(5) . . . . ?
C13_3 C14_3 C15_3 C16_3 -3.4(8) . . . . ?
C17_3 C14_3 C15_3 C16_3 172.0(5) . . . . ?
C12_3 C11_3 C16_3 C15_3 4.0(9) . . . . ?
O1_3 C11_3 C16_3 C15_3 -170.5(5) . . . . ?
C14_3 C15_3 C16_3 C11_3 -0.5(9) . . . . ?
C13_3 C14_3 C17_3 C22_3 -153.1(6) . . . . ?
C15_3 C14_3 C17_3 C22_3 31.7(9) . . . . ?
C13_3 C14_3 C17_3 C18_3 34.2(9) . . . . ?
C15_3 C14_3 C17_3 C18_3 -141.0(6) . . . . ?
C22_3 C17_3 C18_3 C19_3 -1.8(10) . . . . ?
C14_3 C17_3 C18_3 C19_3 171.4(6) . . . . ?
C17_3 C18_3 C19_3 C20_3 -0.8(10) . . . . ?
C18_3 C19_3 C20_3 C21_3 4.6(10) . . . . ?
C18_3 C19_3 C20_3 C23_3 -171.1(6) . . . . ?
C19_3 C20_3 C21_3 C22_3 -5.8(10) . . . . ?
C23_3 C20_3 C21_3 C22_3 169.8(6) . . . . ?
C18_3 C17_3 C22_3 C21_3 0.6(10) . . . . ?
C14_3 C17_3 C22_3 C21_3 -172.3(6) . . . . ?
C20_3 C21_3 C22_3 C17_3 3.4(11) . . . . ?
C21_3 C20_3 C23_3 C24_3 86.2(8) . . . . ?
C19_3 C20_3 C23_3 C24_3 -98.4(8) . . . . ?
C20_3 C23_3 C24_3 C25_3 174.3(6) . . . . ?
C23_3 C24_3 C25_3 C26_3 177.4(6) . . . . ?
C24_3 C25_3 C26_3 C27_3 174.0(5) . . . . ?
C25_3 C26_3 C27_3 C28_3 -176.8(5) . . . . ?
C26_3 C27_3 C28_3 C29_3 177.4(5) . . . . ?
C27_3 C28_3 C29_3 C30_3 -179.7(5) . . . . ?
C28_3 C29_3 C30_3 C31_3 177.4(5) . . . . ?
C29_3 C30_3 C31_3 C32_3 -179.0(5) . . . . ?
C30_3 C31_3 C32_3 C33_3 179.3(5) . . . . ?
C31_3 C32_3 C33_3 C34_3 -178.6(6) . . . . ?
O2_4 C1_4 C2_4 C7_4 -23.7(9) . . . . ?
O1_4 C1_4 C2_4 C7_4 158.6(5) . . . . ?
O2_4 C1_4 C2_4 C3_4 -145.7(6) . . . . ?
O1_4 C1_4 C2_4 C3_4 36.5(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 178.8(5) . . . . ?
C7_4 C2_4 C3_4 C4_4 56.9(6) . . . . ?
O2_4 C1_4 O1_4 C11_4 -2.7(9) . . . . ?
C2_4 C1_4 O1_4 C11_4 175.1(5) . . . . ?
O3_4 N1_4 C4_4 C3_4 -163.2(4) . . . . ?
C8_4 N1_4 C4_4 C3_4 42.9(7) . . . . ?
O3_4 N1_4 C4_4 C5_4 73.4(6) . . . . ?
C8_4 N1_4 C4_4 C5_4 -80.5(6) . . . . ?
O3_4 N1_4 C4_4 C6_4 -45.2(6) . . . . ?
C8_4 N1_4 C4_4 C6_4 160.9(5) . . . . ?
C2_4 C3_4 C4_4 N1_4 -48.5(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 73.8(6) . . . . ?
C2_4 C3_4 C4_4 C6_4 -164.9(5) . . . . ?
C1_4 C2_4 C7_4 C8_4 178.4(5) . . . . ?
C3_4 C2_4 C7_4 C8_4 -56.7(6) . . . . ?
O3_4 N1_4 C8_4 C7_4 164.3(4) . . . . ?
C4_4 N1_4 C8_4 C7_4 -41.8(7) . . . . ?
O3_4 N1_4 C8_4 C10_4 45.9(6) . . . . ?
C4_4 N1_4 C8_4 C10_4 -160.3(5) . . . . ?
O3_4 N1_4 C8_4 C9_4 -71.7(6) . . . . ?
C4_4 N1_4 C8_4 C9_4 82.1(6) . . . . ?
C2_4 C7_4 C8_4 N1_4 47.3(6) . . . . ?
C2_4 C7_4 C8_4 C10_4 164.3(5) . . . . ?
C2_4 C7_4 C8_4 C9_4 -74.9(6) . . . . ?
C1_4 O1_4 C11_4 C16_4 -51.1(7) . . . . ?
C1_4 O1_4 C11_4 C12_4 136.1(5) . . . . ?
C16_4 C11_4 C12_4 C13_4 1.2(8) . . . . ?
O1_4 C11_4 C12_4 C13_4 174.0(5) . . . . ?
C11_4 C12_4 C13_4 C14_4 -1.6(8) . . . . ?
C12_4 C13_4 C14_4 C15_4 1.5(8) . . . . ?
C12_4 C13_4 C14_4 C17_4 -178.5(5) . . . . ?
C13_4 C14_4 C15_4 C16_4 -1.0(8) . . . . ?
C17_4 C14_4 C15_4 C16_4 179.1(5) . . . . ?
C12_4 C11_4 C16_4 C15_4 -0.7(9) . . . . ?
O1_4 C11_4 C16_4 C15_4 -173.2(5) . . . . ?
C14_4 C15_4 C16_4 C11_4 0.5(8) . . . . ?
C13_4 C14_4 C17_4 C22_4 -144.6(6) . . . . ?
C15_4 C14_4 C17_4 C22_4 35.4(8) . . . . ?
C13_4 C14_4 C17_4 C18_4 39.8(9) . . . . ?
C15_4 C14_4 C17_4 C18_4 -140.2(6) . . . . ?
C22_4 C17_4 C18_4 C19_4 -1.0(9) . . . . ?
C14_4 C17_4 C18_4 C19_4 174.7(6) . . . . ?
C17_4 C18_4 C19_4 C20_4 -0.4(10) . . . . ?
C18_4 C19_4 C20_4 C21_4 2.4(10) . . . . ?
C18_4 C19_4 C20_4 C23_4 -175.6(6) . . . . ?
C19_4 C20_4 C21_4 C22_4 -2.9(10) . . . . ?
C23_4 C20_4 C21_4 C22_4 175.3(6) . . . . ?
C18_4 C17_4 C22_4 C21_4 0.5(10) . . . . ?
C14_4 C17_4 C22_4 C21_4 -175.3(6) . . . . ?
C20_4 C21_4 C22_4 C17_4 1.5(11) . . . . ?
C19_4 C20_4 C23_4 C24_4 -22.1(10) . . . . ?
C21_4 C20_4 C23_4 C24_4 159.9(6) . . . . ?
C20_4 C23_4 C24_4 C25_4 -177.1(5) . . . . ?
C23_4 C24_4 C25_4 C26_4 176.7(5) . . . . ?
C24_4 C25_4 C26_4 C27_4 178.8(5) . . . . ?
C25_4 C26_4 C27_4 C28_4 -176.6(5) . . . . ?
C26_4 C27_4 C28_4 C29_4 178.0(6) . . . . ?
C27_4 C28_4 C29_4 C30_4 -178.3(5) . . . . ?
C28_4 C29_4 C30_4 C31_4 -180.0(5) . . . . ?
C29_4 C30_4 C31_4 C32_4 -179.9(5) . . . . ?
C30_4 C31_4 C32_4 C33_4 -178.6(6) . . . . ?
C31_4 C32_4 C33_4 C34_4 179.6(6) . . . . ?
C11_5 O1_5 C1_5 O2_5 -0.8(9) . . . . ?
C11_5 O1_5 C1_5 C2_5 176.4(5) . . . . ?
O2_5 C1_5 C2_5 C7_5 -21.7(8) . . . . ?
O1_5 C1_5 C2_5 C7_5 161.2(5) . . . . ?
O2_5 C1_5 C2_5 C3_5 -144.2(6) . . . . ?
O1_5 C1_5 C2_5 C3_5 38.7(7) . . . . ?
C1_5 C2_5 C3_5 C4_5 -179.4(5) . . . . ?
C7_5 C2_5 C3_5 C4_5 57.7(6) . . . . ?
O3_5 N1_5 C4_5 C3_5 -162.4(4) . . . . ?
C8_5 N1_5 C4_5 C3_5 42.6(7) . . . . ?
O3_5 N1_5 C4_5 C5_5 73.6(6) . . . . ?
C8_5 N1_5 C4_5 C5_5 -81.4(6) . . . . ?
O3_5 N1_5 C4_5 C6_5 -44.9(6) . . . . ?
C8_5 N1_5 C4_5 C6_5 160.1(5) . . . . ?
C2_5 C3_5 C4_5 N1_5 -48.4(6) . . . . ?
C2_5 C3_5 C4_5 C5_5 73.9(6) . . . . ?
C2_5 C3_5 C4_5 C6_5 -165.1(4) . . . . ?
C1_5 C2_5 C7_5 C8_5 178.3(4) . . . . ?
C3_5 C2_5 C7_5 C8_5 -56.9(6) . . . . ?
O3_5 N1_5 C8_5 C7_5 162.5(5) . . . . ?
C4_5 N1_5 C8_5 C7_5 -42.5(7) . . . . ?
O3_5 N1_5 C8_5 C10_5 43.7(6) . . . . ?
C4_5 N1_5 C8_5 C10_5 -161.3(5) . . . . ?
O3_5 N1_5 C8_5 C9_5 -74.4(6) . . . . ?
C4_5 N1_5 C8_5 C9_5 80.6(6) . . . . ?
C2_5 C7_5 C8_5 N1_5 47.8(6) . . . . ?
C2_5 C7_5 C8_5 C10_5 165.3(4) . . . . ?
C2_5 C7_5 C8_5 C9_5 -73.4(6) . . . . ?
C1_5 O1_5 C11_5 C16_5 -52.0(8) . . . . ?
C1_5 O1_5 C11_5 C12_5 133.1(6) . . . . ?
C16_5 C11_5 C12_5 C13_5 -3.5(9) . . . . ?
O1_5 C11_5 C12_5 C13_5 171.4(5) . . . . ?
C11_5 C12_5 C13_5 C14_5 0.5(9) . . . . ?
C12_5 C13_5 C14_5 C15_5 2.1(9) . . . . ?
C12_5 C13_5 C14_5 C17_5 -175.8(5) . . . . ?
C13_5 C14_5 C15_5 C16_5 -1.8(9) . . . . ?
C17_5 C14_5 C15_5 C16_5 176.1(6) . . . . ?
C12_5 C11_5 C16_5 C15_5 3.8(9) . . . . ?
O1_5 C11_5 C16_5 C15_5 -170.8(5) . . . . ?
C14_5 C15_5 C16_5 C11_5 -1.0(9) . . . . ?
C15_5 C14_5 C17_5 C18_5 -143.8(6) . . . . ?
C13_5 C14_5 C17_5 C18_5 33.9(9) . . . . ?
C15_5 C14_5 C17_5 C22_5 33.7(9) . . . . ?
C13_5 C14_5 C17_5 C22_5 -148.6(6) . . . . ?
C22_5 C17_5 C18_5 C19_5 -2.2(9) . . . . ?
C14_5 C17_5 C18_5 C19_5 175.4(6) . . . . ?
C17_5 C18_5 C19_5 C20_5 0.8(10) . . . . ?
C18_5 C19_5 C20_5 C21_5 0.4(9) . . . . ?
C18_5 C19_5 C20_5 C23_5 -176.0(6) . . . . ?
C19_5 C20_5 C21_5 C22_5 -0.2(10) . . . . ?
C23_5 C20_5 C21_5 C22_5 176.5(6) . . . . ?
C20_5 C21_5 C22_5 C17_5 -1.3(10) . . . . ?
C18_5 C17_5 C22_5 C21_5 2.4(10) . . . . ?
C14_5 C17_5 C22_5 C21_5 -175.3(6) . . . . ?
C19_5 C20_5 C23_5 C24_5 -9.9(10) . . . . ?
C21_5 C20_5 C23_5 C24_5 173.8(6) . . . . ?
C20_5 C23_5 C24_5 C25_5 -177.4(5) . . . . ?
C23_5 C24_5 C25_5 C26_5 175.0(5) . . . . ?
C24_5 C25_5 C26_5 C27_5 -178.0(6) . . . . ?
C25_5 C26_5 C27_5 C28_5 175.6(6) . . . . ?
C26_5 C27_5 C28_5 C29_5 180.0(6) . . . . ?
C27_5 C28_5 C29_5 C30_5 178.7(6) . . . . ?
C28_5 C29_5 C30_5 C31_5 -179.5(6) . . . . ?
C29_5 C30_5 C31_5 C32_5 177.1(6) . . . . ?
C30_5 C31_5 C32_5 C33_5 -176.5(6) . . . . ?
C31_5 C32_5 C33_5 C34_5 179.8(6) . . . . ?
C11_6 O1_6 C1_6 O2_6 1.6(9) . . . . ?
C11_6 O1_6 C1_6 C2_6 -178.9(5) . . . . ?
O2_6 C1_6 C2_6 C7_6 -11.1(9) . . . . ?
O1_6 C1_6 C2_6 C7_6 169.5(5) . . . . ?
O2_6 C1_6 C2_6 C3_6 -133.6(7) . . . . ?
O1_6 C1_6 C2_6 C3_6 46.9(7) . . . . ?
C1_6 C2_6 C3_6 C4_6 178.8(5) . . . . ?
C7_6 C2_6 C3_6 C4_6 56.3(7) . . . . ?
O3_6 N1_6 C4_6 C6_6 -44.4(7) . . . . ?
C8_6 N1_6 C4_6 C6_6 160.0(5) . . . . ?
O3_6 N1_6 C4_6 C5_6 74.1(6) . . . . ?
C8_6 N1_6 C4_6 C5_6 -81.6(7) . . . . ?
O3_6 N1_6 C4_6 C3_6 -162.7(5) . . . . ?
C8_6 N1_6 C4_6 C3_6 41.6(7) . . . . ?
C2_6 C3_6 C4_6 N1_6 -47.5(6) . . . . ?
C2_6 C3_6 C4_6 C6_6 -164.6(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 74.2(6) . . . . ?
C1_6 C2_6 C7_6 C8_6 -179.9(5) . . . . ?
C3_6 C2_6 C7_6 C8_6 -55.6(7) . . . . ?
O3_6 N1_6 C8_6 C7_6 163.7(5) . . . . ?
C4_6 N1_6 C8_6 C7_6 -40.5(7) . . . . ?
O3_6 N1_6 C8_6 C10_6 45.1(7) . . . . ?
C4_6 N1_6 C8_6 C10_6 -159.0(5) . . . . ?
O3_6 N1_6 C8_6 C9_6 -73.4(6) . . . . ?
C4_6 N1_6 C8_6 C9_6 82.5(6) . . . . ?
C2_6 C7_6 C8_6 N1_6 45.7(7) . . . . ?
C2_6 C7_6 C8_6 C10_6 163.4(5) . . . . ?
C2_6 C7_6 C8_6 C9_6 -75.7(6) . . . . ?
C1_6 O1_6 C11_6 C12_6 123.6(6) . . . . ?
C1_6 O1_6 C11_6 C16_6 -63.0(8) . . . . ?
C16_6 C11_6 C12_6 C13_6 -3.1(9) . . . . ?
O1_6 C11_6 C12_6 C13_6 170.3(5) . . . . ?
C11_6 C12_6 C13_6 C14_6 -0.3(9) . . . . ?
C12_6 C13_6 C14_6 C15_6 3.2(9) . . . . ?
C12_6 C13_6 C14_6 C17_6 -170.9(6) . . . . ?
C13_6 C14_6 C15_6 C16_6 -2.8(9) . . . . ?
C17_6 C14_6 C15_6 C16_6 171.3(6) . . . . ?
C12_6 C11_6 C16_6 C15_6 3.5(9) . . . . ?
O1_6 C11_6 C16_6 C15_6 -169.5(5) . . . . ?
C14_6 C15_6 C16_6 C11_6 -0.4(9) . . . . ?
C13_6 C14_6 C17_6 C18_6 32.3(9) . . . . ?
C15_6 C14_6 C17_6 C18_6 -141.5(6) . . . . ?
C13_6 C14_6 C17_6 C22_6 -150.8(6) . . . . ?
C15_6 C14_6 C17_6 C22_6 35.3(9) . . . . ?
C22_6 C17_6 C18_6 C19_6 -4.9(9) . . . . ?
C14_6 C17_6 C18_6 C19_6 172.1(6) . . . . ?
C17_6 C18_6 C19_6 C20_6 0.3(10) . . . . ?
C18_6 C19_6 C20_6 C21_6 4.4(10) . . . . ?
C18_6 C19_6 C20_6 C23_6 -170.9(6) . . . . ?
C19_6 C20_6 C21_6 C22_6 -4.5(10) . . . . ?
C23_6 C20_6 C21_6 C22_6 170.7(6) . . . . ?
C20_6 C21_6 C22_6 C17_6 -0.1(11) . . . . ?
C18_6 C17_6 C22_6 C21_6 4.8(10) . . . . ?
C14_6 C17_6 C22_6 C21_6 -172.2(6) . . . . ?
C21_6 C20_6 C23_6 C24_6 87.1(8) . . . . ?
C19_6 C20_6 C23_6 C24_6 -97.9(8) . . . . ?
C20_6 C23_6 C24_6 C25_6 172.3(6) . . . . ?
C23_6 C24_6 C25_6 C26_6 177.8(6) . . . . ?
C24_6 C25_6 C26_6 C27_6 174.0(5) . . . . ?
C25_6 C26_6 C27_6 C28_6 -177.5(5) . . . . ?
C26_6 C27_6 C28_6 C29_6 177.1(5) . . . . ?
C27_6 C28_6 C29_6 C30_6 -178.2(5) . . . . ?
C28_6 C29_6 C30_6 C31_6 177.9(5) . . . . ?
C29_6 C30_6 C31_6 C32_6 -177.6(5) . . . . ?
C30_6 C31_6 C32_6 C33_6 179.2(5) . . . . ?
C31_6 C32_6 C33_6 C34_6 179.1(6) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.070

