# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jiang6cult
_database_code_depnum_ccdc_archive 'CCDC 1953404'
loop_
_audit_author_name
_audit_author_address
'Meijuan Jiang'
;Hong Kong University of Science and Technology
China
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2014-09-29
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        DM-TPE-BMO
_chemical_formula_moiety         'C39 H31 N O4'
_chemical_formula_sum            'C39 H31 N O4'
_chemical_formula_weight         577.65
_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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.6750(2)
_cell_length_b                   25.8334(4)
_cell_length_c                   9.09259(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1467(16)
_cell_angle_gamma                90.00
_cell_volume                     2960.15(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10983
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      75.6120
_cell_measurement_theta_min      4.8770
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91658
_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    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15784
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.90
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9690
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00   25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   57.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   82.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453  -99.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega   82.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega   44.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   85.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  175.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega   32.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -30.0000 110
;
_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      -0.1109220000
_diffrn_orient_matrix_UB_12      0.0179325000
_diffrn_orient_matrix_UB_13      -0.0663692000
_diffrn_orient_matrix_UB_21      0.0456851000
_diffrn_orient_matrix_UB_22      0.0152981000
_diffrn_orient_matrix_UB_23      -0.1441169000
_diffrn_orient_matrix_UB_31      -0.0235551000
_diffrn_orient_matrix_UB_32      -0.0547715000
_diffrn_orient_matrix_UB_33      -0.0622116000
_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                4960
_reflns_number_total             5263
_reflns_odcompleteness_completeness 99.69
_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         0.189
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.034
_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     400
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0419P)²+0.9048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0803
_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.,yellow fluorescence
;
_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 -0.04755(6) 0.12040(3) -0.01888(9) 0.02666(18) Uani 1 1 d . . .
O2 O -0.17163(7) 0.16657(3) -0.16336(9) 0.0319(2) Uani 1 1 d . . .
O3 O 0.29406(7) 0.43747(3) 0.96927(9) 0.02998(19) Uani 1 1 d . . .
O4 O 0.66640(6) 0.75050(3) 0.64059(8) 0.02482(17) Uani 1 1 d . . .
N1 N 0.04726(7) 0.18446(4) 0.10311(10) 0.0243(2) Uani 1 1 d . . .
C1 C 0.03593(9) 0.13566(4) 0.08226(12) 0.0245(2) Uani 1 1 d . . .
C2 C 0.10238(10) 0.09369(4) 0.15284(14) 0.0305(3) Uani 1 1 d . . .
H2A H 0.0573 0.0687 0.1979 0.046 Uiso 1 1 calc R . .
H2B H 0.1542 0.1083 0.2293 0.046 Uiso 1 1 calc R . .
H2C H 0.1397 0.0762 0.0781 0.046 Uiso 1 1 calc R . .
C3 C -0.09567(9) 0.16646(4) -0.07313(13) 0.0249(2) Uani 1 1 d . . .
C4 C -0.03333(8) 0.20773(4) 0.00688(12) 0.0224(2) Uani 1 1 d . . .
C5 C -0.05372(9) 0.25832(4) -0.01802(12) 0.0233(2) Uani 1 1 d . . .
H5 H -0.1102 0.2656 -0.0924 0.028 Uiso 1 1 calc R . .
C11 C -0.00177(8) 0.30316(4) 0.05242(12) 0.0212(2) Uani 1 1 d . . .
C12 C 0.07717(8) 0.30020(4) 0.17228(12) 0.0208(2) Uani 1 1 d . . .
H12 H 0.0993 0.2673 0.2110 0.025 Uiso 1 1 calc R . .
C13 C 0.12305(8) 0.34454(4) 0.23458(12) 0.0207(2) Uani 1 1 d . . .
H13 H 0.1765 0.3415 0.3157 0.025 Uiso 1 1 calc R . .
C14 C 0.09322(8) 0.39401(4) 0.18173(11) 0.0195(2) Uani 1 1 d . . .
C15 C 0.01398(9) 0.39666(4) 0.06221(13) 0.0252(2) Uani 1 1 d . . .
H15 H -0.0080 0.4295 0.0233 0.030 Uiso 1 1 calc R . .
C16 C -0.03275(9) 0.35244(4) -0.00016(12) 0.0261(2) Uani 1 1 d . . .
H16 H -0.0870 0.3555 -0.0803 0.031 Uiso 1 1 calc R . .
C20 C 0.31569(8) 0.57890(4) 0.40334(11) 0.0183(2) Uani 1 1 d . . .
C21 C 0.25237(8) 0.53134(4) 0.36313(11) 0.0183(2) Uani 1 1 d . . .
C22 C 0.29461(8) 0.48190(4) 0.39207(11) 0.0192(2) Uani 1 1 d . . .
H22 H 0.3600 0.4784 0.4528 0.023 Uiso 1 1 calc R . .
C23 C 0.24331(8) 0.43815(4) 0.33441(11) 0.0201(2) Uani 1 1 d . . .
H23 H 0.2756 0.4053 0.3534 0.024 Uiso 1 1 calc R . .
C24 C 0.14492(8) 0.44090(4) 0.24866(11) 0.0188(2) Uani 1 1 d . . .
C25 C 0.09990(8) 0.49023(4) 0.22659(12) 0.0209(2) Uani 1 1 d . . .
H25 H 0.0315 0.4935 0.1736 0.025 Uiso 1 1 calc R . .
C26 C 0.15309(8) 0.53416(4) 0.28044(12) 0.0206(2) Uani 1 1 d . . .
H26 H 0.1213 0.5671 0.2607 0.025 Uiso 1 1 calc R . .
C30 C 0.37413(8) 0.58507(4) 0.53609(11) 0.0186(2) Uani 1 1 d . . .
C31 C 0.35819(8) 0.54965(4) 0.66158(11) 0.0185(2) Uani 1 1 d . . .
C32 C 0.44055(8) 0.51973(4) 0.72981(12) 0.0236(2) Uani 1 1 d . . .
H32 H 0.5106 0.5255 0.7055 0.028 Uiso 1 1 calc R . .
C33 C 0.42331(9) 0.48165(4) 0.83261(12) 0.0247(2) Uani 1 1 d . . .
H33 H 0.4804 0.4607 0.8745 0.030 Uiso 1 1 calc R . .
C34 C 0.32187(9) 0.47446(4) 0.87347(11) 0.0215(2) Uani 1 1 d . . .
C35 C 0.23997(8) 0.50666(4) 0.81418(12) 0.0222(2) Uani 1 1 d . . .
H35 H 0.1716 0.5036 0.8469 0.027 Uiso 1 1 calc R . .
C36 C 0.25736(8) 0.54302(4) 0.70824(12) 0.0205(2) Uani 1 1 d . . .
H36 H 0.2001 0.5638 0.6664 0.025 Uiso 1 1 calc R . .
C37 C 0.37167(10) 0.39948(5) 1.01772(14) 0.0332(3) Uani 1 1 d . . .
H37A H 0.3947 0.3815 0.9317 0.050 Uiso 1 1 calc R . .
H37B H 0.3409 0.3744 1.0818 0.050 Uiso 1 1 calc R . .
H37C H 0.4328 0.4164 1.0730 0.050 Uiso 1 1 calc R . .
C41 C 0.45556(8) 0.62675(4) 0.56313(11) 0.0185(2) Uani 1 1 d . . .
C42 C 0.45469(9) 0.65990(4) 0.68408(12) 0.0228(2) Uani 1 1 d . . .
H42 H 0.4044 0.6543 0.7528 0.027 Uiso 1 1 calc R . .
C43 C 0.52508(9) 0.70072(4) 0.70650(12) 0.0238(2) Uani 1 1 d . . .
H43 H 0.5221 0.7230 0.7890 0.029 Uiso 1 1 calc R . .
C44 C 0.60047(8) 0.70918(4) 0.60807(11) 0.0196(2) Uani 1 1 d . . .
C45 C 0.60455(8) 0.67619(4) 0.48793(11) 0.0201(2) Uani 1 1 d . . .
H45 H 0.6560 0.6814 0.4207 0.024 Uiso 1 1 calc R . .
C46 C 0.53231(8) 0.63534(4) 0.46709(11) 0.0200(2) Uani 1 1 d . . .
H46 H 0.5356 0.6128 0.3852 0.024 Uiso 1 1 calc R . .
C47 C 0.74068(8) 0.76299(4) 0.53843(12) 0.0240(2) Uani 1 1 d . . .
H47A H 0.7024 0.7707 0.4415 0.036 Uiso 1 1 calc R . .
H47B H 0.7883 0.7335 0.5294 0.036 Uiso 1 1 calc R . .
H47C H 0.7823 0.7933 0.5743 0.036 Uiso 1 1 calc R . .
C51 C 0.31489(8) 0.61766(4) 0.28160(11) 0.0188(2) Uani 1 1 d . . .
C52 C 0.31869(9) 0.60114(4) 0.13605(12) 0.0234(2) Uani 1 1 d . . .
H52 H 0.3216 0.5652 0.1153 0.028 Uiso 1 1 calc R . .
C53 C 0.31824(10) 0.63655(5) 0.02150(13) 0.0329(3) Uani 1 1 d . . .
H53 H 0.3200 0.6247 -0.0771 0.039 Uiso 1 1 calc R . .
C54 C 0.31530(11) 0.68911(5) 0.05009(13) 0.0341(3) Uani 1 1 d . . .
H54 H 0.3175 0.7134 -0.0281 0.041 Uiso 1 1 calc R . .
C55 C 0.30918(9) 0.70620(4) 0.19360(13) 0.0272(2) Uani 1 1 d . . .
H55 H 0.3061 0.7422 0.2135 0.033 Uiso 1 1 calc R . .
C56 C 0.30759(8) 0.67089(4) 0.30803(12) 0.0211(2) Uani 1 1 d . . .
H56 H 0.3015 0.6829 0.4055 0.025 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3828(14) . ?
O1 C3 1.4024(13) . ?
O2 C3 1.1962(14) . ?
O3 C34 1.3645(13) . ?
O3 C37 1.4255(14) . ?
O4 C44 1.3682(12) . ?
O4 C47 1.4286(13) . ?
N1 C1 1.2807(15) . ?
N1 C4 1.4067(14) . ?
C1 C2 1.4769(16) . ?
C3 C4 1.4720(15) . ?
C4 C5 1.3468(15) . ?
C5 C11 1.4476(15) . ?
C11 C12 1.4004(15) . ?
C11 C16 1.4012(15) . ?
C12 C13 1.3787(15) . ?
C13 C14 1.4029(14) . ?
C14 C15 1.4003(15) . ?
C14 C24 1.4769(14) . ?
C15 C16 1.3802(15) . ?
C20 C21 1.4915(14) . ?
C20 C30 1.3564(15) . ?
C20 C51 1.4918(14) . ?
C21 C22 1.3989(14) . ?
C21 C26 1.3970(15) . ?
C22 C23 1.3792(15) . ?
C23 C24 1.4000(15) . ?
C24 C25 1.4020(14) . ?
C25 C26 1.3825(15) . ?
C30 C31 1.4931(14) . ?
C30 C41 1.4935(14) . ?
C31 C32 1.3905(15) . ?
C31 C36 1.3995(15) . ?
C32 C33 1.3903(15) . ?
C33 C34 1.3885(16) . ?
C34 C35 1.3929(15) . ?
C35 C36 1.3800(15) . ?
C41 C42 1.3947(15) . ?
C41 C46 1.3928(15) . ?
C42 C43 1.3824(15) . ?
C43 C44 1.3947(15) . ?
C44 C45 1.3910(15) . ?
C45 C46 1.3966(15) . ?
C51 C52 1.3963(15) . ?
C51 C56 1.4007(15) . ?
C52 C53 1.3859(16) . ?
C53 C54 1.3836(18) . ?
C54 C55 1.3876(18) . ?
C55 C56 1.3855(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C3 105.37(8) . . ?
C34 O3 C37 117.55(9) . . ?
C44 O4 C47 117.74(8) . . ?
C1 N1 C4 105.42(9) . . ?
O1 C1 C2 116.09(10) . . ?
N1 C1 O1 116.41(10) . . ?
N1 C1 C2 127.49(11) . . ?
O1 C3 C4 104.50(9) . . ?
O2 C3 O1 122.07(10) . . ?
O2 C3 C4 133.42(10) . . ?
N1 C4 C3 108.28(9) . . ?
C5 C4 N1 129.25(10) . . ?
C5 C4 C3 122.45(10) . . ?
C4 C5 C11 129.21(10) . . ?
C12 C11 C5 123.63(10) . . ?
C12 C11 C16 117.77(10) . . ?
C16 C11 C5 118.59(10) . . ?
C13 C12 C11 120.61(10) . . ?
C12 C13 C14 121.99(10) . . ?
C13 C14 C24 120.96(9) . . ?
C15 C14 C13 117.06(9) . . ?
C15 C14 C24 121.98(9) . . ?
C16 C15 C14 121.27(10) . . ?
C15 C16 C11 121.29(10) . . ?
C21 C20 C51 114.23(8) . . ?
C30 C20 C21 122.90(9) . . ?
C30 C20 C51 122.76(9) . . ?
C22 C21 C20 121.39(9) . . ?
C26 C21 C20 121.27(9) . . ?
C26 C21 C22 116.96(9) . . ?
C23 C22 C21 121.42(9) . . ?
C22 C23 C24 121.73(9) . . ?
C23 C24 C14 121.16(9) . . ?
C23 C24 C25 116.77(9) . . ?
C25 C24 C14 122.05(9) . . ?
C26 C25 C24 121.33(9) . . ?
C25 C26 C21 121.66(9) . . ?
C20 C30 C31 120.15(9) . . ?
C20 C30 C41 122.22(9) . . ?
C31 C30 C41 117.63(8) . . ?
C32 C31 C30 121.67(9) . . ?
C32 C31 C36 117.58(9) . . ?
C36 C31 C30 120.62(9) . . ?
C33 C32 C31 121.92(10) . . ?
C34 C33 C32 119.42(10) . . ?
O3 C34 C33 125.06(10) . . ?
O3 C34 C35 115.63(10) . . ?
C33 C34 C35 119.32(10) . . ?
C36 C35 C34 120.56(10) . . ?
C35 C36 C31 120.95(10) . . ?
C42 C41 C30 120.58(9) . . ?
C46 C41 C30 121.90(9) . . ?
C46 C41 C42 117.49(9) . . ?
C43 C42 C41 121.69(10) . . ?
C42 C43 C44 120.04(10) . . ?
O4 C44 C43 115.35(9) . . ?
O4 C44 C45 125.08(9) . . ?
C45 C44 C43 119.57(9) . . ?
C44 C45 C46 119.38(9) . . ?
C41 C46 C45 121.81(10) . . ?
C52 C51 C20 119.99(9) . . ?
C52 C51 C56 118.19(10) . . ?
C56 C51 C20 121.80(9) . . ?
C53 C52 C51 120.85(10) . . ?
C54 C53 C52 120.30(11) . . ?
C53 C54 C55 119.63(11) . . ?
C56 C55 C54 120.23(11) . . ?
C55 C56 C51 120.73(10) . . ?

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 N1 -0.05(11) . . . . ?
O1 C3 C4 C5 178.22(10) . . . . ?
O2 C3 C4 N1 178.80(12) . . . . ?
O2 C3 C4 C5 -2.9(2) . . . . ?
O3 C34 C35 C36 -175.41(9) . . . . ?
O4 C44 C45 C46 -179.92(9) . . . . ?
N1 C4 C5 C11 -3.4(2) . . . . ?
C1 O1 C3 O2 -179.68(11) . . . . ?
C1 O1 C3 C4 -0.66(11) . . . . ?
C1 N1 C4 C3 0.81(12) . . . . ?
C1 N1 C4 C5 -177.31(11) . . . . ?
C3 O1 C1 N1 1.33(12) . . . . ?
C3 O1 C1 C2 -178.14(9) . . . . ?
C3 C4 C5 C11 178.72(10) . . . . ?
C4 N1 C1 O1 -1.34(13) . . . . ?
C4 N1 C1 C2 178.05(11) . . . . ?
C4 C5 C11 C12 -5.36(18) . . . . ?
C4 C5 C11 C16 175.59(11) . . . . ?
C5 C11 C12 C13 -179.70(10) . . . . ?
C5 C11 C16 C15 -179.85(11) . . . . ?
C11 C12 C13 C14 0.06(16) . . . . ?
C12 C11 C16 C15 1.04(17) . . . . ?
C12 C13 C14 C15 0.17(16) . . . . ?
C12 C13 C14 C24 -178.90(10) . . . . ?
C13 C14 C15 C16 0.22(17) . . . . ?
C13 C14 C24 C23 18.85(15) . . . . ?
C13 C14 C24 C25 -162.91(10) . . . . ?
C14 C15 C16 C11 -0.84(18) . . . . ?
C14 C24 C25 C26 -174.93(10) . . . . ?
C15 C14 C24 C23 -160.17(10) . . . . ?
C15 C14 C24 C25 18.06(16) . . . . ?
C16 C11 C12 C13 -0.65(16) . . . . ?
C20 C21 C22 C23 -169.45(9) . . . . ?
C20 C21 C26 C25 171.61(10) . . . . ?
C20 C30 C31 C32 121.13(11) . . . . ?
C20 C30 C31 C36 -54.71(14) . . . . ?
C20 C30 C41 C42 128.45(11) . . . . ?
C20 C30 C41 C46 -49.20(15) . . . . ?
C20 C51 C52 C53 -179.86(10) . . . . ?
C20 C51 C56 C55 178.67(10) . . . . ?
C21 C20 C30 C31 -14.22(15) . . . . ?
C21 C20 C30 C41 165.87(9) . . . . ?
C21 C20 C51 C52 -38.63(13) . . . . ?
C21 C20 C51 C56 139.67(10) . . . . ?
C21 C22 C23 C24 -2.29(16) . . . . ?
C22 C21 C26 C25 -1.46(15) . . . . ?
C22 C23 C24 C14 177.08(9) . . . . ?
C22 C23 C24 C25 -1.24(15) . . . . ?
C23 C24 C25 C26 3.38(15) . . . . ?
C24 C14 C15 C16 179.28(10) . . . . ?
C24 C25 C26 C21 -2.06(16) . . . . ?
C26 C21 C22 C23 3.61(15) . . . . ?
C30 C20 C21 C22 -45.23(15) . . . . ?
C30 C20 C21 C26 142.00(11) . . . . ?
C30 C20 C51 C52 137.61(11) . . . . ?
C30 C20 C51 C56 -44.09(15) . . . . ?
C30 C31 C32 C33 -171.09(10) . . . . ?
C30 C31 C36 C35 173.60(9) . . . . ?
C30 C41 C42 C43 -175.98(10) . . . . ?
C30 C41 C46 C45 176.26(9) . . . . ?
C31 C30 C41 C42 -51.45(13) . . . . ?
C31 C30 C41 C46 130.90(10) . . . . ?
C31 C32 C33 C34 -2.69(17) . . . . ?
C32 C31 C36 C35 -2.40(15) . . . . ?
C32 C33 C34 O3 177.81(10) . . . . ?
C32 C33 C34 C35 -2.03(16) . . . . ?
C33 C34 C35 C36 4.45(16) . . . . ?
C34 C35 C36 C31 -2.20(16) . . . . ?
C36 C31 C32 C33 4.86(16) . . . . ?
C37 O3 C34 C33 -7.81(16) . . . . ?
C37 O3 C34 C35 172.04(10) . . . . ?
C41 C30 C31 C32 -58.97(13) . . . . ?
C41 C30 C31 C36 125.20(10) . . . . ?
C41 C42 C43 C44 -0.94(17) . . . . ?
C42 C41 C46 C45 -1.46(15) . . . . ?
C42 C43 C44 O4 -179.83(10) . . . . ?
C42 C43 C44 C45 -0.27(16) . . . . ?
C43 C44 C45 C46 0.58(15) . . . . ?
C44 C45 C46 C41 0.31(15) . . . . ?
C46 C41 C42 C43 1.77(16) . . . . ?
C47 O4 C44 C43 -176.08(9) . . . . ?
C47 O4 C44 C45 4.40(15) . . . . ?
C51 C20 C21 C22 131.00(10) . . . . ?
C51 C20 C21 C26 -41.76(13) . . . . ?
C51 C20 C30 C31 169.86(9) . . . . ?
C51 C20 C30 C41 -10.04(16) . . . . ?
C51 C52 C53 C54 0.78(18) . . . . ?
C52 C51 C56 C55 -3.00(15) . . . . ?
C52 C53 C54 C55 -2.2(2) . . . . ?
C53 C54 C55 C56 0.94(19) . . . . ?
C54 C55 C56 C51 1.68(17) . . . . ?
C56 C51 C52 C53 1.78(16) . . . . ?

