# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_TPE-Z-ketenecult
_database_code_depnum_ccdc_archive 'CCDC 1009262'
_audit_update_record             
;
2014-06-19 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_audit_creation_date             2014-02-07
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H37 N O'
_chemical_formula_sum            'C41 H37 N O'
_chemical_formula_weight         559.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8924(6)
_cell_length_b                   10.2910(7)
_cell_length_c                   15.6015(6)
_cell_angle_alpha                91.437(4)
_cell_angle_beta                 94.959(4)
_cell_angle_gamma                101.331(5)
_cell_volume                     1550.04(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4820
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      75.4420
_cell_measurement_theta_min      5.0350
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8563
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.97
_diffrn_reflns_theta_min         4.39
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9433
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  -31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  125.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega -130.00   48.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453    0.0000 -120.0000 178

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega  123.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
 12 omega   85.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -120.0000 78
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0110033000
_diffrn_orient_matrix_UB_12      0.1446473000
_diffrn_orient_matrix_UB_13      0.0324724000
_diffrn_orient_matrix_UB_21      0.1071417000
_diffrn_orient_matrix_UB_22      -0.0192964000
_diffrn_orient_matrix_UB_23      0.0738501000
_diffrn_orient_matrix_UB_31      0.1176744000
_diffrn_orient_matrix_UB_32      0.0453644000
_diffrn_orient_matrix_UB_33      -0.0577392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4661
_reflns_number_total             5512
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0828P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.95289(11) 0.76011(9) 0.65400(6) 0.0296(2) Uani 1 1 d . . .
N1 N 0.85205(13) 0.71469(11) 0.48748(7) 0.0245(3) Uani 1 1 d . . .
H1 H 0.8807 0.7766 0.5286 0.029 Uiso 1 1 calc R . .
C1 C 0.80606(13) 0.59160(13) 0.51231(8) 0.0191(3) Uani 1 1 d . . .
C2 C 0.82444(14) 0.55509(12) 0.59677(8) 0.0204(3) Uani 1 1 d . . .
H2 H 0.7890 0.4657 0.6095 0.024 Uiso 1 1 calc R . .
C3 C 0.89331(14) 0.64367(13) 0.66556(9) 0.0215(3) Uani 1 1 d . . .
C4 C 0.88940(13) 0.59614(13) 0.75610(8) 0.0219(3) Uani 1 1 d . . .
C5 C 0.92990(15) 0.68966(14) 0.82473(9) 0.0262(3) Uani 1 1 d . . .
H5 H 0.9637 0.7800 0.8136 0.031 Uiso 1 1 calc R . .
C6 C 0.92100(16) 0.65126(16) 0.90905(9) 0.0312(3) Uani 1 1 d . . .
H6 H 0.9479 0.7157 0.9552 0.037 Uiso 1 1 calc R . .
C7 C 0.87303(15) 0.51935(16) 0.92635(9) 0.0287(3) Uani 1 1 d . . .
H7 H 0.8658 0.4936 0.9841 0.034 Uiso 1 1 calc R . .
C8 C 0.83574(15) 0.42536(15) 0.85884(9) 0.0261(3) Uani 1 1 d . . .
H8 H 0.8052 0.3346 0.8703 0.031 Uiso 1 1 calc R . .
C9 C 0.84306(14) 0.46402(14) 0.77418(9) 0.0236(3) Uani 1 1 d . . .
H9 H 0.8161 0.3993 0.7282 0.028 Uiso 1 1 calc R . .
C11 C 0.85953(14) 0.75683(13) 0.39862(8) 0.0218(3) Uani 1 1 d . . .
H11 H 0.7969 0.6874 0.3598 0.026 Uiso 1 1 calc R . .
C12 C 1.00637(16) 0.76847(14) 0.37294(9) 0.0283(3) Uani 1 1 d . . .
H12A H 1.0345 0.6817 0.3787 0.034 Uiso 1 1 calc R . .
H12B H 1.0706 0.8339 0.4124 0.034 Uiso 1 1 calc R . .
C13 C 1.01711(15) 0.81171(14) 0.28017(9) 0.0252(3) Uani 1 1 d . . .
H13A H 1.1149 0.8252 0.2670 0.030 Uiso 1 1 calc R . .
H13B H 0.9622 0.7409 0.2401 0.030 Uiso 1 1 calc R . .
C14 C 0.96438(15) 0.93944(13) 0.26689(9) 0.0266(3) Uani 1 1 d . . .
H14A H 0.9643 0.9606 0.2053 0.032 Uiso 1 1 calc R . .
H14B H 1.0276 1.0130 0.3007 0.032 Uiso 1 1 calc R . .
C15 C 0.81870(16) 0.92835(15) 0.29428(10) 0.0304(3) Uani 1 1 d . . .
H15A H 0.7535 0.8621 0.2558 0.036 Uiso 1 1 calc R . .
H15B H 0.7903 1.0149 0.2882 0.036 Uiso 1 1 calc R . .
C16 C 0.81048(15) 0.88715(14) 0.38765(9) 0.0265(3) Uani 1 1 d . . .
H16A H 0.8692 0.9569 0.4269 0.032 Uiso 1 1 calc R . .
H16B H 0.7138 0.8767 0.4026 0.032 Uiso 1 1 calc R . .
C20 C 0.49592(13) 0.18297(13) 0.26939(8) 0.0191(3) Uani 1 1 d . . .
C21 C 0.57519(13) 0.28767(12) 0.33335(8) 0.0187(3) Uani 1 1 d . . .
C22 C 0.70147(14) 0.27416(13) 0.37531(8) 0.0207(3) Uani 1 1 d . . .
H22 H 0.7359 0.1958 0.3652 0.025 Uiso 1 1 calc R . .
C23 C 0.77781(13) 0.37392(13) 0.43175(8) 0.0205(3) Uani 1 1 d . . .
H23 H 0.8645 0.3640 0.4592 0.025 Uiso 1 1 calc R . .
C24 C 0.72732(13) 0.48839(12) 0.44806(8) 0.0188(3) Uani 1 1 d . . .
C25 C 0.59955(14) 0.50092(13) 0.40791(8) 0.0214(3) Uani 1 1 d . . .
H25 H 0.5638 0.5781 0.4194 0.026 Uiso 1 1 calc R . .
C26 C 0.52406(13) 0.40140(13) 0.35124(8) 0.0207(3) Uani 1 1 d . . .
H26 H 0.4368 0.4109 0.3244 0.025 Uiso 1 1 calc R . .
C30 C 0.47405(13) 0.21444(13) 0.18613(8) 0.0190(3) Uani 1 1 d . . .
C31 C 0.54783(14) 0.34610(13) 0.15850(8) 0.0201(3) Uani 1 1 d . . .
C32 C 0.69266(14) 0.37850(14) 0.16647(8) 0.0232(3) Uani 1 1 d . . .
H32 H 0.7446 0.3149 0.1862 0.028 Uiso 1 1 calc R . .
C33 C 0.76075(15) 0.50361(15) 0.14560(9) 0.0266(3) Uani 1 1 d . . .
H33 H 0.8591 0.5251 0.1513 0.032 Uiso 1 1 calc R . .
C34 C 0.68610(16) 0.59680(14) 0.11666(9) 0.0285(3) Uani 1 1 d . . .
H34 H 0.7328 0.6827 0.1034 0.034 Uiso 1 1 calc R . .
C35 C 0.54218(16) 0.56411(14) 0.10702(9) 0.0296(3) Uani 1 1 d . . .
H35 H 0.4905 0.6275 0.0865 0.035 Uiso 1 1 calc R . .
C36 C 0.47382(15) 0.43884(14) 0.12734(8) 0.0250(3) Uani 1 1 d . . .
H36 H 0.3756 0.4167 0.1198 0.030 Uiso 1 1 calc R . .
C41 C 0.45084(13) 0.05076(13) 0.30571(8) 0.0199(3) Uani 1 1 d . . .
C42 C 0.39938(14) 0.04208(14) 0.38659(9) 0.0241(3) Uani 1 1 d . . .
H42 H 0.3849 0.1200 0.4154 0.029 Uiso 1 1 calc R . .
C43 C 0.36921(15) -0.07880(14) 0.42527(9) 0.0272(3) Uani 1 1 d . . .
H43 H 0.3334 -0.0832 0.4799 0.033 Uiso 1 1 calc R . .
C44 C 0.39096(15) -0.19275(14) 0.38477(10) 0.0281(3) Uani 1 1 d . . .
H44 H 0.3725 -0.2750 0.4121 0.034 Uiso 1 1 calc R . .
C45 C 0.44024(15) -0.18635(14) 0.30356(10) 0.0288(3) Uani 1 1 d . . .
H45 H 0.4542 -0.2647 0.2750 0.035 Uiso 1 1 calc R . .
C46 C 0.46900(14) -0.06547(13) 0.26430(9) 0.0236(3) Uani 1 1 d . . .
H46 H 0.5014 -0.0620 0.2087 0.028 Uiso 1 1 calc R . .
C51 C 0.37997(13) 0.12885(12) 0.11821(8) 0.0192(3) Uani 1 1 d . . .
C52 C 0.41458(15) 0.12993(14) 0.03330(9) 0.0242(3) Uani 1 1 d . . .
H52 H 0.4989 0.1837 0.0197 0.029 Uiso 1 1 calc R . .
C53 C 0.32703(16) 0.05323(15) -0.03161(9) 0.0290(3) Uani 1 1 d . . .
H53 H 0.3520 0.0550 -0.0891 0.035 Uiso 1 1 calc R . .
C54 C 0.20373(15) -0.02557(15) -0.01274(9) 0.0293(3) Uani 1 1 d . . .
H54 H 0.1444 -0.0785 -0.0570 0.035 Uiso 1 1 calc R . .
C55 C 0.16749(15) -0.02669(15) 0.07126(9) 0.0276(3) Uani 1 1 d . . .
H55 H 0.0829 -0.0805 0.0844 0.033 Uiso 1 1 calc R . .
C56 C 0.25411(14) 0.05039(14) 0.13626(8) 0.0226(3) Uani 1 1 d . . .
H56 H 0.2276 0.0498 0.1934 0.027 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.2520(17) . ?
N1 C1 1.3380(17) . ?
N1 C11 1.4665(16) . ?
C1 C2 1.3860(18) . ?
C1 C24 1.4920(17) . ?
C2 C3 1.4240(18) . ?
C3 C4 1.5076(18) . ?
C4 C5 1.3985(19) . ?
C4 C9 1.3910(19) . ?
C5 C6 1.388(2) . ?
C6 C7 1.389(2) . ?
C7 C8 1.387(2) . ?
C8 C9 1.3927(19) . ?
C11 C12 1.523(2) . ?
C11 C16 1.5219(19) . ?
C12 C13 1.5313(18) . ?
C13 C14 1.5190(19) . ?
C14 C15 1.522(2) . ?
C15 C16 1.5317(19) . ?
C20 C21 1.5001(17) . ?
C20 C30 1.3562(18) . ?
C20 C41 1.4883(18) . ?
C21 C22 1.3928(19) . ?
C21 C26 1.3944(19) . ?
C22 C23 1.3909(18) . ?
C23 C24 1.3929(19) . ?
C24 C25 1.3920(19) . ?
C25 C26 1.3886(18) . ?
C30 C31 1.4997(18) . ?
C30 C51 1.4918(17) . ?
C31 C32 1.3995(19) . ?
C31 C36 1.386(2) . ?
C32 C33 1.3913(19) . ?
C33 C34 1.382(2) . ?
C34 C35 1.391(2) . ?
C35 C36 1.391(2) . ?
C41 C42 1.3994(19) . ?
C41 C46 1.3950(19) . ?
C42 C43 1.3870(19) . ?
C43 C44 1.381(2) . ?
C44 C45 1.395(2) . ?
C45 C46 1.390(2) . ?
C51 C52 1.3964(19) . ?
C51 C56 1.3994(19) . ?
C52 C53 1.392(2) . ?
C53 C54 1.385(2) . ?
C54 C55 1.388(2) . ?
C55 C56 1.3908(19) . ?

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 N1 C11 126.53(11) . . ?
N1 C1 C2 122.88(12) . . ?
N1 C1 C24 119.66(11) . . ?
C2 C1 C24 117.43(11) . . ?
C1 C2 C3 123.83(12) . . ?
O1 C3 C2 122.66(12) . . ?
O1 C3 C4 119.01(11) . . ?
C2 C3 C4 118.29(11) . . ?
C5 C4 C3 118.49(12) . . ?
C9 C4 C3 122.78(12) . . ?
C9 C4 C5 118.70(13) . . ?
C6 C5 C4 120.40(14) . . ?
C5 C6 C7 120.43(13) . . ?
C8 C7 C6 119.61(13) . . ?
C7 C8 C9 119.99(14) . . ?
C4 C9 C8 120.85(13) . . ?
N1 C11 C12 110.29(11) . . ?
N1 C11 C16 110.90(11) . . ?
C16 C11 C12 110.94(11) . . ?
C11 C12 C13 111.44(12) . . ?
C14 C13 C12 111.02(11) . . ?
C13 C14 C15 111.64(11) . . ?
C14 C15 C16 111.63(12) . . ?
C11 C16 C15 109.77(12) . . ?
C30 C20 C21 119.03(11) . . ?
C30 C20 C41 126.41(12) . . ?
C41 C20 C21 114.55(10) . . ?
C22 C21 C20 120.92(12) . . ?
C22 C21 C26 118.70(12) . . ?
C26 C21 C20 120.38(11) . . ?
C23 C22 C21 120.87(12) . . ?
C22 C23 C24 120.09(12) . . ?
C23 C24 C1 119.74(11) . . ?
C25 C24 C1 120.89(12) . . ?
C25 C24 C23 119.25(12) . . ?
C26 C25 C24 120.47(12) . . ?
C25 C26 C21 120.59(12) . . ?
C20 C30 C31 118.59(11) . . ?
C20 C30 C51 125.33(12) . . ?
C51 C30 C31 116.07(11) . . ?
C32 C31 C30 120.32(12) . . ?
C36 C31 C30 120.56(12) . . ?
C36 C31 C32 119.09(12) . . ?
C33 C32 C31 120.19(13) . . ?
C34 C33 C32 120.36(13) . . ?
C33 C34 C35 119.63(13) . . ?
C36 C35 C34 120.14(14) . . ?
C31 C36 C35 120.55(13) . . ?
C42 C41 C20 119.88(12) . . ?
C46 C41 C20 121.53(12) . . ?
C46 C41 C42 118.38(12) . . ?
C43 C42 C41 120.83(13) . . ?
C44 C43 C42 120.36(13) . . ?
C43 C44 C45 119.61(13) . . ?
C46 C45 C44 120.06(13) . . ?
C45 C46 C41 120.73(13) . . ?
C52 C51 C30 119.71(12) . . ?
C52 C51 C56 118.39(12) . . ?
C56 C51 C30 121.85(12) . . ?
C53 C52 C51 120.82(13) . . ?
C54 C53 C52 120.26(13) . . ?
C53 C54 C55 119.51(13) . . ?
C54 C55 C56 120.48(13) . . ?
C55 C56 C51 120.52(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.88 2.05 2.6964(15) 129.8 .

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
O1 C3 C4 C5 11.40(19) . . . . ?
O1 C3 C4 C9 -170.73(13) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
N1 C1 C24 C23 120.07(14) . . . . ?
N1 C1 C24 C25 -63.91(17) . . . . ?
N1 C11 C12 C13 179.72(11) . . . . ?
N1 C11 C16 C15 -179.71(11) . . . . ?
C1 N1 C11 C12 -99.48(15) . . . . ?
C1 N1 C11 C16 137.21(14) . . . . ?
C1 C2 C3 O1 -5.8(2) . . . . ?
C1 C2 C3 C4 171.91(12) . . . . ?
C1 C24 C25 C26 -176.97(11) . . . . ?
C2 C1 C24 C23 -61.86(17) . . . . ?
C2 C1 C24 C25 114.17(14) . . . . ?
C2 C3 C4 C5 -166.42(12) . . . . ?
C2 C3 C4 C9 11.45(19) . . . . ?
C3 C4 C5 C6 176.60(13) . . . . ?
C3 C4 C9 C8 -177.28(13) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C4 C9 C8 0.6(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 C9 -1.7(2) . . . . ?
C7 C8 C9 C4 0.9(2) . . . . ?
C9 C4 C5 C6 -1.4(2) . . . . ?
C11 N1 C1 C2 168.39(13) . . . . ?
C11 N1 C1 C24 -13.6(2) . . . . ?
C11 C12 C13 C14 54.69(16) . . . . ?
C12 C11 C16 C15 57.36(15) . . . . ?
C12 C13 C14 C15 -53.77(16) . . . . ?
C13 C14 C15 C16 55.42(16) . . . . ?
C14 C15 C16 C11 -56.71(16) . . . . ?
C16 C11 C12 C13 -57.00(15) . . . . ?
C20 C21 C22 C23 177.15(11) . . . . ?
C20 C21 C26 C25 -177.52(11) . . . . ?
C20 C30 C31 C32 59.69(18) . . . . ?
C20 C30 C31 C36 -118.27(14) . . . . ?
C20 C30 C51 C52 -145.89(14) . . . . ?
C20 C30 C51 C56 36.6(2) . . . . ?
C20 C41 C42 C43 -173.80(12) . . . . ?
C20 C41 C46 C45 172.97(12) . . . . ?
C21 C20 C30 C31 9.11(19) . . . . ?
C21 C20 C30 C51 -170.13(12) . . . . ?
C21 C20 C41 C42 41.17(16) . . . . ?
C21 C20 C41 C46 -133.45(13) . . . . ?
C21 C22 C23 C24 1.0(2) . . . . ?
C22 C21 C26 C25 1.84(19) . . . . ?
C22 C23 C24 C1 176.66(12) . . . . ?
C22 C23 C24 C25 0.57(19) . . . . ?
C23 C24 C25 C26 -0.93(19) . . . . ?
C24 C1 C2 C3 -177.92(12) . . . . ?
C24 C25 C26 C21 -0.29(19) . . . . ?
C26 C21 C22 C23 -2.21(19) . . . . ?
C30 C20 C21 C22 -116.74(14) . . . . ?
C30 C20 C21 C26 62.61(17) . . . . ?
C30 C20 C41 C42 -140.03(14) . . . . ?
C30 C20 C41 C46 45.3(2) . . . . ?
C30 C31 C32 C33 -176.18(11) . . . . ?
C30 C31 C36 C35 175.78(12) . . . . ?
C30 C51 C52 C53 -178.54(13) . . . . ?
C30 C51 C56 C55 178.91(12) . . . . ?
C31 C30 C51 C52 34.85(17) . . . . ?
C31 C30 C51 C56 -142.62(13) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C31 C36 C35 -2.2(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C34 C35 C36 0.7(2) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
C36 C31 C32 C33 1.81(19) . . . . ?
C41 C20 C21 C22 62.16(16) . . . . ?
C41 C20 C21 C26 -118.49(13) . . . . ?
C41 C20 C30 C31 -169.64(12) . . . . ?
C41 C20 C30 C51 11.1(2) . . . . ?
C41 C42 C43 C44 0.7(2) . . . . ?
C42 C41 C46 C45 -1.74(19) . . . . ?
C42 C43 C44 C45 -1.6(2) . . . . ?
C43 C44 C45 C46 0.9(2) . . . . ?
C44 C45 C46 C41 0.8(2) . . . . ?
C46 C41 C42 C43 0.99(19) . . . . ?
C51 C30 C31 C32 -121.00(13) . . . . ?
C51 C30 C31 C36 61.04(17) . . . . ?
C51 C52 C53 C54 0.0(2) . . . . ?
C52 C51 C56 C55 1.4(2) . . . . ?
C52 C53 C54 C55 0.5(2) . . . . ?
C53 C54 C55 C56 -0.1(2) . . . . ?
C54 C55 C56 C51 -0.9(2) . . . . ?
C56 C51 C52 C53 -1.0(2) . . . . ?

