# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_exp_3445
_database_code_depnum_ccdc_archive 'CCDC 1416080'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-07-10
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H27 N O5'
_chemical_formula_sum            'C25 H27 N O5'
_chemical_formula_weight         421.48
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   10.7274(4)
_cell_length_b                   10.1113(7)
_cell_length_c                   20.9352(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.118(4)
_cell_angle_gamma                90.00
_cell_volume                     2242.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    109.7
_cell_measurement_theta_max      70.8689
_cell_measurement_theta_min      4.1672
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16436
_diffrn_reflns_theta_full        70.96
_diffrn_reflns_theta_max         70.96
_diffrn_reflns_theta_min         4.17
_diffrn_ambient_temperature      109.7
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00    6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   11.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega  -30.00   19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   27.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -32.00   54.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega    9.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -112.0000 -101.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega   24.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega   22.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   61.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   72.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 18 omega  123.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   72.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000   78.0000 66

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   72.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   83.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   82.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 27 omega  119.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 28 omega   72.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 29 omega   92.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega  139.00  166.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   73.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 33 omega  125.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 34 omega   92.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega  131.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 37 omega   43.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 38 omega   95.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   71.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 41 omega  108.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 67
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1052285000
_diffrn_orient_matrix_UB_12      0.0132839000
_diffrn_orient_matrix_UB_13      0.0419635000
_diffrn_orient_matrix_UB_21      0.1001085000
_diffrn_orient_matrix_UB_22      0.0249170000
_diffrn_orient_matrix_UB_23      0.0601232000
_diffrn_orient_matrix_UB_31      -0.0071052000
_diffrn_orient_matrix_UB_32      0.1498374000
_diffrn_orient_matrix_UB_33      -0.0134806000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7104
_reflns_number_total             7480
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.040
_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)+(0.0624P)²+0.4780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1032
_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 -0.23968(13) -0.35495(17) -0.19812(7) 0.0270(3) Uani 1 1 d . . .
O2 O -0.37498(14) -0.05373(16) -0.18013(6) 0.0258(3) Uani 1 1 d . . .
O3 O -0.56893(13) -0.13562(17) -0.17591(7) 0.0259(3) Uani 1 1 d . . .
O4 O -0.24884(13) -0.54064(16) -0.53841(6) 0.0250(3) Uani 1 1 d . . .
O5 O -0.12579(13) -0.62272(16) -0.44841(6) 0.0234(3) Uani 1 1 d . . .
N1 N -0.23005(15) -0.43861(18) -0.43889(7) 0.0206(3) Uani 1 1 d . . .
H1 H -0.1944 -0.4472 -0.3982 0.025 Uiso 1 1 calc R . .
C1 C -0.45708(18) -0.2236(2) -0.25362(9) 0.0207(4) Uani 1 1 d . . .
C2 C -0.34172(17) -0.2275(2) -0.28694(9) 0.0196(4) Uani 1 1 d . . .
H2 H -0.3258 -0.1388 -0.3052 0.024 Uiso 1 1 calc R . .
C3 C -0.37838(18) -0.3323(2) -0.34280(9) 0.0197(4) Uani 1 1 d . . .
H3 H -0.3171 -0.4074 -0.3362 0.024 Uiso 1 1 calc R . .
C4 C -0.51243(19) -0.3840(2) -0.33403(9) 0.0247(4) Uani 1 1 d . . .
H4A H -0.5743 -0.3687 -0.3737 0.030 Uiso 1 1 calc R . .
H4B H -0.5097 -0.4798 -0.3241 0.030 Uiso 1 1 calc R . .
C5 C -0.54679(18) -0.3059(2) -0.27846(9) 0.0223(4) Uani 1 1 d . . .
H5 H -0.6249 -0.3148 -0.2629 0.027 Uiso 1 1 calc R . .
C6 C -0.45966(17) -0.1287(2) -0.19973(9) 0.0198(4) Uani 1 1 d . . .
C7 C -0.22665(18) -0.2742(2) -0.23954(9) 0.0205(4) Uani 1 1 d . . .
C8 C -0.09796(18) -0.2221(2) -0.24606(9) 0.0202(4) Uani 1 1 d . . .
C9 C 0.00411(19) -0.2631(2) -0.20089(9) 0.0241(4) Uani 1 1 d . . .
H9 H -0.0094 -0.3218 -0.1672 0.029 Uiso 1 1 calc R . .
C10 C 0.12551(19) -0.2192(2) -0.20452(10) 0.0265(5) Uani 1 1 d . . .
H10 H 0.1947 -0.2480 -0.1736 0.032 Uiso 1 1 calc R . .
C11 C 0.14532(18) -0.1324(2) -0.25390(10) 0.0259(5) Uani 1 1 d . . .
H11 H 0.2279 -0.1011 -0.2563 0.031 Uiso 1 1 calc R . .
C12 C 0.04436(19) -0.0922(2) -0.29928(9) 0.0256(4) Uani 1 1 d . . .
H12 H 0.0582 -0.0339 -0.3330 0.031 Uiso 1 1 calc R . .
C13 C -0.07713(19) -0.1365(2) -0.29592(9) 0.0231(4) Uani 1 1 d . . .
H13 H -0.1459 -0.1087 -0.3274 0.028 Uiso 1 1 calc R . .
C14 C -0.37722(17) -0.2729(2) -0.40959(9) 0.0197(4) Uani 1 1 d . . .
C15 C -0.30713(17) -0.3262(2) -0.45489(9) 0.0201(4) Uani 1 1 d . . .
C16 C -0.31327(18) -0.2670(2) -0.51575(9) 0.0243(4) Uani 1 1 d . . .
H16 H -0.2654 -0.3029 -0.5461 0.029 Uiso 1 1 calc R . .
C17 C -0.3881(2) -0.1570(2) -0.53221(10) 0.0267(5) Uani 1 1 d . . .
H17 H -0.3912 -0.1179 -0.5737 0.032 Uiso 1 1 calc R . .
C18 C -0.45898(19) -0.1034(2) -0.48813(10) 0.0258(4) Uani 1 1 d . . .
H18 H -0.5107 -0.0279 -0.4992 0.031 Uiso 1 1 calc R . .
C19 C -0.45258(18) -0.1623(2) -0.42766(10) 0.0238(4) Uani 1 1 d . . .
H19 H -0.5011 -0.1261 -0.3977 0.029 Uiso 1 1 calc R . .
C20 C -0.5859(2) -0.0356(3) -0.12850(10) 0.0295(5) Uani 1 1 d . . .
H20A H -0.5143 -0.0380 -0.0930 0.044 Uiso 1 1 calc R . .
H20B H -0.6642 -0.0529 -0.1114 0.044 Uiso 1 1 calc R . .
H20C H -0.5905 0.0518 -0.1490 0.044 Uiso 1 1 calc R . .
C21 C -0.20592(17) -0.5355(2) -0.48119(9) 0.0204(4) Uani 1 1 d . . .
C22 C -0.10086(19) -0.7514(2) -0.47764(9) 0.0246(4) Uani 1 1 d . . .
C23 C -0.0125(2) -0.8179(3) -0.42297(10) 0.0304(5) Uani 1 1 d . . .
H23A H 0.0634 -0.7636 -0.4114 0.046 Uiso 1 1 calc R . .
H23B H 0.0114 -0.9054 -0.4371 0.046 Uiso 1 1 calc R . .
H23C H -0.0554 -0.8274 -0.3852 0.046 Uiso 1 1 calc R . .
C24 C -0.0348(2) -0.7297(3) -0.53645(10) 0.0334(5) Uani 1 1 d . . .
H24A H -0.0946 -0.6911 -0.5718 0.050 Uiso 1 1 calc R . .
H24B H -0.0043 -0.8146 -0.5504 0.050 Uiso 1 1 calc R . .
H24C H 0.0367 -0.6695 -0.5248 0.050 Uiso 1 1 calc R . .
C25 C -0.2229(2) -0.8286(3) -0.49327(13) 0.0377(5) Uani 1 1 d . . .
H25A H -0.2653 -0.8309 -0.4551 0.057 Uiso 1 1 calc R . .
H25B H -0.2043 -0.9191 -0.5056 0.057 Uiso 1 1 calc R . .
H25C H -0.2779 -0.7858 -0.5292 0.057 Uiso 1 1 calc R . .
O6 O -0.24247(14) -0.8244(2) -0.31906(7) 0.0347(4) Uani 1 1 d . . .
O7 O -0.11258(13) -0.51134(16) -0.30811(6) 0.0239(3) Uani 1 1 d . . .
O8 O 0.08463(13) -0.59062(17) -0.28470(7) 0.0267(3) Uani 1 1 d . . .
O9 O -0.26011(17) -0.95874(19) 0.06188(7) 0.0354(4) Uani 1 1 d . . .
O10 O -0.32176(14) -1.10123(17) -0.02132(7) 0.0284(3) Uani 1 1 d . . .
N2 N -0.24677(17) -0.90844(19) -0.04438(8) 0.0242(4) Uani 1 1 d . . .
H2A H -0.2634 -0.9417 -0.0837 0.029 Uiso 1 1 calc R . .
C26 C -0.07296(18) -0.6889(2) -0.23403(9) 0.0208(4) Uani 1 1 d . . .
C27 C -0.20795(18) -0.6961(2) -0.22129(9) 0.0201(4) Uani 1 1 d . . .
H27 H -0.2424 -0.6070 -0.2131 0.024 Uiso 1 1 calc R . .
C28 C -0.19635(18) -0.7874(2) -0.16052(9) 0.0211(4) Uani 1 1 d . . .
H28 H -0.2726 -0.8453 -0.1631 0.025 Uiso 1 1 calc R . .
C29 C -0.0774(2) -0.8728(2) -0.16644(10) 0.0270(5) Uani 1 1 d . . .
H29A H -0.0287 -0.8929 -0.1233 0.032 Uiso 1 1 calc R . .
H29B H -0.1013 -0.9567 -0.1895 0.032 Uiso 1 1 calc R . .
C30 C -0.00332(19) -0.7856(2) -0.20480(9) 0.0247(4) Uani 1 1 d . . .
H30 H 0.0833 -0.7985 -0.2077 0.030 Uiso 1 1 calc R . .
C31 C -0.03847(18) -0.5876(2) -0.27934(8) 0.0194(4) Uani 1 1 d . . .
C32 C -0.28972(19) -0.7680(2) -0.27758(9) 0.0219(4) Uani 1 1 d . . .
C33 C -0.42972(18) -0.7750(2) -0.27822(9) 0.0221(4) Uani 1 1 d . . .
C34 C -0.4982(2) -0.8621(2) -0.32196(9) 0.0247(4) Uani 1 1 d . . .
H34 H -0.4560 -0.9119 -0.3506 0.030 Uiso 1 1 calc R . .
C35 C -0.6271(2) -0.8770(2) -0.32417(10) 0.0271(5) Uani 1 1 d . . .
H35 H -0.6726 -0.9387 -0.3532 0.032 Uiso 1 1 calc R . .
C36 C -0.68996(19) -0.8012(3) -0.28362(10) 0.0295(5) Uani 1 1 d . . .
H36 H -0.7787 -0.8098 -0.2856 0.035 Uiso 1 1 calc R . .
C37 C -0.6230(2) -0.7132(3) -0.24035(10) 0.0293(5) Uani 1 1 d . . .
H37 H -0.6662 -0.6613 -0.2130 0.035 Uiso 1 1 calc R . .
C38 C -0.4925(2) -0.7003(2) -0.23678(9) 0.0244(4) Uani 1 1 d . . .
H38 H -0.4466 -0.6413 -0.2065 0.029 Uiso 1 1 calc R . .
C39 C -0.17433(18) -0.7139(2) -0.09621(9) 0.0201(4) Uani 1 1 d . . .
C40 C -0.19465(18) -0.7799(2) -0.03917(9) 0.0219(4) Uani 1 1 d . . .
C41 C -0.1612(2) -0.7183(3) 0.02071(10) 0.0314(5) Uani 1 1 d . . .
H41 H -0.1752 -0.7622 0.0591 0.038 Uiso 1 1 calc R . .
C42 C -0.1077(2) -0.5932(3) 0.02439(10) 0.0358(6) Uani 1 1 d . . .
H42 H -0.0842 -0.5529 0.0655 0.043 Uiso 1 1 calc R . .
C43 C -0.0878(2) -0.5258(3) -0.03072(11) 0.0314(5) Uani 1 1 d . . .
H43 H -0.0515 -0.4399 -0.0279 0.038 Uiso 1 1 calc R . .
C44 C -0.12242(19) -0.5876(2) -0.09061(10) 0.0245(4) Uani 1 1 d . . .
H44 H -0.1101 -0.5418 -0.1287 0.029 Uiso 1 1 calc R . .
C45 C 0.1226(2) -0.4959(3) -0.33020(10) 0.0309(5) Uani 1 1 d . . .
H45A H 0.0733 -0.5108 -0.3732 0.046 Uiso 1 1 calc R . .
H45B H 0.2126 -0.5070 -0.3323 0.046 Uiso 1 1 calc R . .
H45C H 0.1074 -0.4059 -0.3158 0.046 Uiso 1 1 calc R . .
C46 C -0.27454(19) -0.9875(2) 0.00498(9) 0.0247(4) Uani 1 1 d . . .
C47 C -0.3488(2) -1.2128(3) 0.02031(11) 0.0312(5) Uani 1 1 d . . .
C48 C -0.2289(2) -1.2495(3) 0.06542(12) 0.0365(6) Uani 1 1 d . . .
H48A H -0.1599 -1.2608 0.0403 0.055 Uiso 1 1 calc R . .
H48B H -0.2421 -1.3324 0.0877 0.055 Uiso 1 1 calc R . .
H48C H -0.2073 -1.1791 0.0974 0.055 Uiso 1 1 calc R . .
C49 C -0.3877(3) -1.3223(3) -0.02858(13) 0.0408(6) Uani 1 1 d . . .
H49A H -0.4653 -1.2964 -0.0572 0.061 Uiso 1 1 calc R . .
H49B H -0.4028 -1.4039 -0.0057 0.061 Uiso 1 1 calc R . .
H49C H -0.3203 -1.3370 -0.0544 0.061 Uiso 1 1 calc R . .
C50 C -0.4570(2) -1.1749(3) 0.05631(12) 0.0396(6) Uani 1 1 d . . .
H50A H -0.4305 -1.1012 0.0858 0.059 Uiso 1 1 calc R . .
H50B H -0.4793 -1.2510 0.0812 0.059 Uiso 1 1 calc R . .
H50C H -0.5305 -1.1482 0.0250 0.059 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 C7 1.216(3) . ?
O2 C6 1.204(3) . ?
O3 C6 1.346(2) . ?
O3 C20 1.448(2) . ?
O4 C21 1.214(2) . ?
O5 C21 1.342(3) . ?
O5 C22 1.480(3) . ?
N1 H1 0.8800 . ?
N1 C15 1.414(3) . ?
N1 C21 1.373(3) . ?
C1 C2 1.514(3) . ?
C1 C5 1.315(3) . ?
C1 C6 1.485(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.581(3) . ?
C2 C7 1.531(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.568(3) . ?
C3 C14 1.524(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.500(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.504(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.401(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.400(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.522(3) . ?
C22 C24 1.530(3) . ?
C22 C25 1.514(3) . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O6 C32 1.215(3) . ?
O7 C31 1.199(3) . ?
O8 C31 1.343(2) . ?
O8 C45 1.454(3) . ?
O9 C46 1.212(3) . ?
O10 C46 1.339(3) . ?
O10 C47 1.482(3) . ?
N2 H2A 0.8800 . ?
N2 C40 1.412(3) . ?
N2 C46 1.376(3) . ?
C26 C27 1.515(3) . ?
C26 C30 1.321(3) . ?
C26 C31 1.482(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.561(3) . ?
C27 C32 1.536(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.562(3) . ?
C28 C39 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.502(3) . ?
C30 H30 0.9500 . ?
C32 C33 1.501(3) . ?
C33 C34 1.394(3) . ?
C33 C38 1.400(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.415(3) . ?
C39 C44 1.391(3) . ?
C40 C41 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 C48 1.516(3) . ?
C47 C49 1.521(4) . ?
C47 C50 1.529(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O3 C20 115.39(16) . . ?
C21 O5 C22 120.61(15) . . ?
C15 N1 H1 117.1 . . ?
C21 N1 H1 117.1 . . ?
C21 N1 C15 125.72(16) . . ?
C5 C1 C2 113.71(18) . . ?
C5 C1 C6 127.48(17) . . ?
C6 C1 C2 118.79(17) . . ?
C1 C2 H2 110.8 . . ?
C1 C2 C3 103.43(16) . . ?
C1 C2 C7 110.08(15) . . ?
C3 C2 H2 110.8 . . ?
C7 C2 H2 110.8 . . ?
C7 C2 C3 110.70(17) . . ?
C2 C3 H3 109.0 . . ?
C4 C3 C2 105.21(15) . . ?
C4 C3 H3 109.0 . . ?
C14 C3 C2 112.18(17) . . ?
C14 C3 H3 109.0 . . ?
C14 C3 C4 112.33(15) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 C3 104.93(16) . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C1 C5 C4 112.66(17) . . ?
C1 C5 H5 123.7 . . ?
C4 C5 H5 123.7 . . ?
O2 C6 O3 124.07(18) . . ?
O2 C6 C1 124.19(17) . . ?
O3 C6 C1 111.73(17) . . ?
O1 C7 C2 119.85(18) . . ?
O1 C7 C8 120.73(18) . . ?
C8 C7 C2 119.40(17) . . ?
C9 C8 C7 117.95(18) . . ?
C9 C8 C13 119.29(18) . . ?
C13 C8 C7 122.75(17) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.72(19) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.66(18) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.87(19) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.87(18) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C3 123.38(18) . . ?
C19 C14 C3 118.40(17) . . ?
C19 C14 C15 118.20(18) . . ?
C14 C15 N1 120.20(17) . . ?
C16 C15 N1 120.05(18) . . ?
C16 C15 C14 119.75(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.83(19) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.25(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C14 C19 H19 118.9 . . ?
C18 C19 C14 122.18(19) . . ?
C18 C19 H19 118.9 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 O5 126.1(2) . . ?
O4 C21 N1 125.86(19) . . ?
O5 C21 N1 108.06(15) . . ?
O5 C22 C23 102.07(16) . . ?
O5 C22 C24 110.08(19) . . ?
O5 C22 C25 109.62(17) . . ?
C23 C22 C24 110.85(18) . . ?
C25 C22 C23 110.4(2) . . ?
C25 C22 C24 113.23(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 O8 C45 114.88(16) . . ?
C46 O10 C47 120.53(16) . . ?
C40 N2 H2A 116.3 . . ?
C46 N2 H2A 116.3 . . ?
C46 N2 C40 127.37(17) . . ?
C30 C26 C27 111.63(18) . . ?
C30 C26 C31 128.91(18) . . ?
C31 C26 C27 119.25(17) . . ?
C26 C27 H27 112.1 . . ?
C26 C27 C28 102.54(16) . . ?
C26 C27 C32 109.47(15) . . ?
C28 C27 H27 112.1 . . ?
C32 C27 H27 112.1 . . ?
C32 C27 C28 107.93(16) . . ?
C27 C28 H28 110.1 . . ?
C27 C28 C29 102.87(15) . . ?
C29 C28 H28 110.1 . . ?
C39 C28 C27 114.38(17) . . ?
C39 C28 H28 110.1 . . ?
C39 C28 C29 109.01(15) . . ?
C28 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C30 C29 C28 103.08(17) . . ?
C30 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C26 C30 C29 111.97(18) . . ?
C26 C30 H30 124.0 . . ?
C29 C30 H30 124.0 . . ?
O7 C31 O8 123.71(19) . . ?
O7 C31 C26 123.57(17) . . ?
O8 C31 C26 112.72(17) . . ?
O6 C32 C27 121.22(18) . . ?
O6 C32 C33 120.11(18) . . ?
C33 C32 C27 118.55(17) . . ?
C34 C33 C32 117.26(18) . . ?
C34 C33 C38 119.51(18) . . ?
C38 C33 C32 123.22(19) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.02(19) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(2) . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C28 119.50(18) . . ?
C44 C39 C28 121.78(17) . . ?
C44 C39 C40 118.39(18) . . ?
N2 C40 C39 118.77(17) . . ?
C41 C40 N2 121.52(18) . . ?
C41 C40 C39 119.7(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(2) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.2(2) . . ?
C44 C43 H43 120.9 . . ?
C39 C44 C43 122.2(2) . . ?
C39 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
O8 C45 H45A 109.5 . . ?
O8 C45 H45B 109.5 . . ?
O8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C46 O10 126.3(2) . . ?
O9 C46 N2 126.1(2) . . ?
O10 C46 N2 107.63(16) . . ?
O10 C47 C48 109.09(18) . . ?
O10 C47 C49 102.51(18) . . ?
O10 C47 C50 109.5(2) . . ?
C48 C47 C49 110.9(2) . . ?
C48 C47 C50 112.93(19) . . ?
C49 C47 C50 111.4(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
O1 C7 C8 C9 -3.8(3) . . . . ?
O1 C7 C8 C13 175.2(2) . . . . ?
N1 C15 C16 C17 -179.97(19) . . . . ?
C1 C2 C3 C4 -2.4(2) . . . . ?
C1 C2 C3 C14 120.05(17) . . . . ?
C1 C2 C7 O1 33.8(3) . . . . ?
C1 C2 C7 C8 -147.93(18) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
C2 C1 C6 O2 -0.3(3) . . . . ?
C2 C1 C6 O3 178.96(17) . . . . ?
C2 C3 C4 C5 2.4(2) . . . . ?
C2 C3 C14 C15 125.6(2) . . . . ?
C2 C3 C14 C19 -56.4(2) . . . . ?
C2 C7 C8 C9 177.92(19) . . . . ?
C2 C7 C8 C13 -3.1(3) . . . . ?
C3 C2 C7 O1 -79.9(2) . . . . ?
C3 C2 C7 C8 98.3(2) . . . . ?
C3 C4 C5 C1 -1.7(2) . . . . ?
C3 C14 C15 N1 -1.7(3) . . . . ?
C3 C14 C15 C16 178.74(18) . . . . ?
C3 C14 C19 C18 -178.79(19) . . . . ?
C4 C3 C14 C15 -116.1(2) . . . . ?
C4 C3 C14 C19 61.8(2) . . . . ?
C5 C1 C2 C3 1.5(2) . . . . ?
C5 C1 C2 C7 -116.8(2) . . . . ?
C5 C1 C6 O2 -178.3(2) . . . . ?
C5 C1 C6 O3 1.0(3) . . . . ?
C6 C1 C2 C3 -176.73(17) . . . . ?
C6 C1 C2 C7 65.0(2) . . . . ?
C6 C1 C5 C4 178.15(19) . . . . ?
C7 C2 C3 C4 115.51(18) . . . . ?
C7 C2 C3 C14 -122.08(17) . . . . ?
C7 C8 C9 C10 179.6(2) . . . . ?
C7 C8 C13 C12 -179.8(2) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 0.3(3) . . . . ?
C13 C8 C9 C10 0.6(3) . . . . ?
C14 C3 C4 C5 -119.88(18) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 N1 C21 O4 -1.4(3) . . . . ?
C15 N1 C21 O5 177.99(17) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
C19 C14 C15 N1 -179.64(18) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C20 O3 C6 O2 6.4(3) . . . . ?
C20 O3 C6 C1 -172.85(17) . . . . ?
C21 O5 C22 C23 -177.11(17) . . . . ?
C21 O5 C22 C24 65.1(2) . . . . ?
C21 O5 C22 C25 -60.0(2) . . . . ?
C21 N1 C15 C14 147.22(19) . . . . ?
C21 N1 C15 C16 -33.2(3) . . . . ?
C22 O5 C21 O4 -12.3(3) . . . . ?
C22 O5 C21 N1 168.32(16) . . . . ?
O6 C32 C33 C34 8.7(3) . . . . ?
O6 C32 C33 C38 -172.3(2) . . . . ?
N2 C40 C41 C42 178.6(2) . . . . ?
C26 C27 C28 C29 -26.53(19) . . . . ?
C26 C27 C28 C39 91.53(19) . . . . ?
C26 C27 C32 O6 9.8(3) . . . . ?
C26 C27 C32 C33 -174.19(18) . . . . ?
C27 C26 C30 C29 -1.1(2) . . . . ?
C27 C26 C31 O7 -1.6(3) . . . . ?
C27 C26 C31 O8 178.44(17) . . . . ?
C27 C28 C29 C30 26.09(19) . . . . ?
C27 C28 C39 C40 163.67(17) . . . . ?
C27 C28 C39 C44 -23.0(3) . . . . ?
C27 C32 C33 C34 -167.42(18) . . . . ?
C27 C32 C33 C38 11.6(3) . . . . ?
C28 C27 C32 O6 -101.1(2) . . . . ?
C28 C27 C32 C33 74.9(2) . . . . ?
C28 C29 C30 C26 -16.4(2) . . . . ?
C28 C39 C40 N2 -6.2(3) . . . . ?
C28 C39 C40 C41 172.83(19) . . . . ?
C28 C39 C44 C43 -172.1(2) . . . . ?
C29 C28 C39 C40 -81.8(2) . . . . ?
C29 C28 C39 C44 91.5(2) . . . . ?
C30 C26 C27 C28 18.2(2) . . . . ?
C30 C26 C27 C32 -96.2(2) . . . . ?
C30 C26 C31 O7 172.7(2) . . . . ?
C30 C26 C31 O8 -7.3(3) . . . . ?
C31 C26 C27 C28 -166.60(17) . . . . ?
C31 C26 C27 C32 79.0(2) . . . . ?
C31 C26 C30 C29 -175.78(19) . . . . ?
C32 C27 C28 C29 88.99(18) . . . . ?
C32 C27 C28 C39 -152.94(16) . . . . ?
C32 C33 C34 C35 178.11(19) . . . . ?
C32 C33 C38 C37 -179.7(2) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C34 C33 C38 C37 -0.7(3) . . . . ?
C34 C35 C36 C37 -1.3(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C33 1.3(3) . . . . ?
C38 C33 C34 C35 -1.0(3) . . . . ?
C39 C28 C29 C30 -95.69(18) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 N2 C46 O9 1.1(4) . . . . ?
C40 N2 C46 O10 -179.70(18) . . . . ?
C40 C39 C44 C43 1.3(3) . . . . ?
C40 C41 C42 C43 1.0(4) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C39 -0.8(3) . . . . ?
C44 C39 C40 N2 -179.71(18) . . . . ?
C44 C39 C40 C41 -0.7(3) . . . . ?
C45 O8 C31 O7 -1.8(3) . . . . ?
C45 O8 C31 C26 178.13(17) . . . . ?
C46 O10 C47 C48 -57.3(3) . . . . ?
C46 O10 C47 C49 -174.84(19) . . . . ?
C46 O10 C47 C50 66.8(2) . . . . ?
C46 N2 C40 C39 -179.3(2) . . . . ?
C46 N2 C40 C41 1.7(3) . . . . ?
C47 O10 C46 O9 -7.0(3) . . . . ?
C47 O10 C46 N2 173.72(17) . . . . ?

