# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2430253'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;

_audit_creation_date             2023-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H27 N O6'
_chemical_formula_sum            'C20 H27 N O6'
_chemical_formula_weight         377.42
_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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5296(2)
_cell_length_b                   9.5745(2)
_cell_length_c                   45.0172(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4107.42(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24352
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      75.7490
_cell_measurement_theta_min      1.9340
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0348
1 0 1 0.0348
1 5 -2 0.0591
-1 -5 2 0.0591
0 0 1 0.0306
0 0 -1 0.0306
-2 0 5 0.0317
2 0 -5 0.0317

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06

_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            83504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -20.00   1.00    3.73    --  -41.01 125.00-120.00   67
  2  ω    -67.00  35.00   1.00    3.73    --  -41.01  37.00-120.00  102
  3  ω     13.00  41.00   1.00    3.73    --   41.01  50.00  68.34   28
  4  ω     12.00  38.00   1.00    3.73    --   41.01  52.00 -85.34   26
  5  ω     12.00  38.00   1.00    3.73    --   41.01  52.00 160.32   26
  6  ω     12.00  38.00   1.00    3.73    --   41.01  52.00-131.00   26
  7  ω     13.00  41.00   1.00    3.73    --   41.01  50.00 178.76   28
  8  ω     12.00  38.00   1.00    3.73    --   41.01  52.00-167.20   26
  9  ω    -11.00  75.00   1.00    3.73    --   41.01 -77.00 120.00   86
 10  ω     13.00  41.00   1.00    3.73    --   41.01  50.00-110.79   28
 11  ω      6.00  82.00   1.00    3.73    --   41.01 -99.00 150.00   76
 12  ω     12.00  39.00   1.00    3.73    --   41.01  51.00-142.39   27
 13  ω     13.00  41.00   1.00    3.73    --   41.01  50.00 143.02   28
 14  ω     12.00  38.00   1.00    3.73    --   41.01  52.00 127.76   26
 15  ω     13.00  45.00   1.00    3.73    --   41.01  48.00  94.62   32
 16  ω     13.00  41.00   1.00    3.73    --   41.01  50.00  39.23   28
 17  ω     13.00  43.00   1.00    3.73    --   41.01  49.00 120.38   30
 18  ω     38.00 109.00   1.00   10.93    --  113.00-111.00 -60.00   71
 19  ω     97.00 178.00   1.00   10.93    --  113.00  45.00 120.00   81
 20  ω     61.00 146.00   1.00   10.93    --  113.00 178.00-150.00   85
 21  ω     38.00 109.00   1.00   10.93    --  113.00-111.00-120.00   71
 22  ω     38.00 109.00   1.00   10.93    --  113.00-111.00 150.00   71
 23  ω    113.00 178.00   1.00   10.93    --  113.00  61.00 150.00   65
 24  ω     97.00 178.00   1.00   10.93    --  113.00  45.00  90.00   81
 25  ω    105.00 178.00   1.00   10.93    --  113.00 111.00   0.00   73
 26  ω     39.00 143.00   1.00   10.93    --  113.00 -61.00 -90.00  104
 27  ω    113.00 178.00   1.00   10.93    --  113.00  61.00   0.00   65
 28  ω     29.00 107.00   1.00   10.93    --  113.00 -94.00 -90.00   78
 29  ω     38.00 109.00   1.00   10.93    --  113.00-111.00  90.00   71
 30  ω    115.00 178.00   1.00   10.93    --  113.00  77.00 120.00   63
 31  ω    115.00 178.00   1.00   10.93    --  113.00  77.00 -30.00   63
 32  ω     38.00 109.00   1.00   10.93    --  113.00-111.00  30.00   71
 33  ω     38.00 109.00   1.00   10.93    --  113.00-111.00-180.00   71
 34  ω     86.00 178.00   1.00   10.93    --  113.00  41.00 -50.44   92
 35  ω     38.00 109.00   1.00   10.93    --  113.00-111.00  60.00   71
 36  ω     34.00 108.00   1.00   10.93    --  113.00-104.00 -96.00   74
 37  ω     38.00 109.00   1.00   10.93    --  113.00-111.00 -30.00   71
 38  ω     35.00 144.00   1.00   10.93    --  113.00 -30.00-120.00  109
 39  ω     38.00 109.00   1.00   10.93    --  113.00-111.00-150.00   71
 40  ω     38.00 109.00   1.00   10.93    --  113.00-111.00 120.00   71
 41  ω     38.00 141.00   1.00   10.93    --  113.00 -45.00 -30.00  103
 42  ω     38.00 109.00   1.00   10.93    --  113.00-111.00   0.00   71
 43  ω     86.00 178.00   1.00   10.93    --  113.00  42.00  57.23   92
 44  ω    -71.00  30.00   1.00    3.73    --  -41.01  57.00  60.00  101
 45  ω   -117.00 -15.00   1.00    3.73    --  -41.01 -37.00  60.00  102
 46  ω    -67.00  35.00   1.00    3.73    --  -41.01  37.00   0.00  102
 47  ω     12.00  38.00   1.00    3.73    --   41.01  52.00 -52.50   26
 48  ω     12.00  38.00   1.00    3.73    --   41.01  52.00 -30.61   26
 49  ω     13.00  53.00   1.00    3.73    --   41.01  45.00 -32.18   40
 50  ω     12.00  38.00   1.00    3.73    --   41.01  52.00  89.62   26
 51  ω     15.00 117.00   1.00    3.73    --   41.01  37.00-150.00  102
 52  ω     13.00  53.00   1.00    3.73    --   41.01  45.00  54.86   40
 53  ω     12.00  38.00   1.00    3.73    --   41.01  52.00  17.06   26
 54  ω     12.00  39.00   1.00    3.73    --   41.01  51.00   4.46   27
 55  ω     15.00 117.00   1.00    3.73    --   41.01  37.00 -60.00  102
 56  ω     86.00 178.00   1.00   10.93    --  113.00  42.00   1.65   92
 57  ω     82.00 151.00   1.00   10.93    --  113.00  30.00-120.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1086011000
_diffrn_orient_matrix_UB_12      -0.0993001000
_diffrn_orient_matrix_UB_13      -0.0140047000
_diffrn_orient_matrix_UB_21      -0.1116706000
_diffrn_orient_matrix_UB_22      -0.1161226000
_diffrn_orient_matrix_UB_23      -0.0016830000
_diffrn_orient_matrix_UB_31      -0.0428221000
_diffrn_orient_matrix_UB_32      0.0506133000
_diffrn_orient_matrix_UB_33      -0.0311933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7498
_reflns_number_total             8376
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 3015 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       0.00078(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+0.7290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40A-C38A = C40B-C38B = C39B-C38B = C39A-C38A
 1.54 with sigma of 0.005
 C40B-C39B
 2.5 with sigma of 0.01
 C40B-C37B
 2.5 with sigma of 0.01
 C37B-C39B
 2.5 with sigma of 0.01
 O11-C37A \\sim O11-C37B
 with sigma of 0.01
 O12B-C37B \\sim O12A-C37A
 with sigma of 0.01
 C38B-C37B \\sim C38A-C37A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C37A \\sim C37B \\sim C38A \\sim C38B \\sim C39A \\sim C39B \\sim C40A \\sim
C40B \\sim O11 \\sim O12A \\sim O12B: within 3A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 3A
4. Others
 Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=
 Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(O12B)=1-FVAR(1)
 Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(O12A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C23(H23), C24(H24), C26(H26),
 C27(H27), C38A(H38A), C38B(H38B)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C30(H30A,H30B)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36)
5.d X=CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C39A(H39A,H39B,H39C), C39B(H39D,H39E,
 H39F), C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6490(3) 0.0677(3) 0.40302(6) 0.0383(5) Uani 1 1 d . . . . .
H1A H 0.703285 0.027147 0.419367 0.057 Uiso 1 1 calc R U . . .
H1B H 0.632794 0.167115 0.406922 0.057 Uiso 1 1 calc R U . . .
H1C H 0.701167 0.057152 0.384398 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5109(3) -0.0061(2) 0.40053(4) 0.0289(4) Uani 1 1 d . . . . .
C3 C 0.2587(2) 0.0185(2) 0.39188(5) 0.0289(4) Uani 1 1 d . . . . .
H3 H 0.265915 -0.084739 0.388911 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1895(3) 0.0825(3) 0.36469(5) 0.0336(5) Uani 1 1 d . . . . .
H4 H 0.251886 0.068001 0.347098 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0884(3) 0.2662(3) 0.39351(5) 0.0338(5) Uani 1 1 d . . . . .
C6 C 0.1416(2) 0.2036(2) 0.42203(5) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.232043 0.249178 0.427785 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1635(3) 0.0468(2) 0.41870(5) 0.0304(5) Uani 1 1 d . . . . .
H7 H 0.070699 0.000619 0.415433 0.037 Uiso 1 1 calc R U . . .
C8 C -0.0054(4) 0.0435(4) 0.33328(7) 0.0589(8) Uani 1 1 d . . . . .
H8A H 0.054306 0.018082 0.316399 0.088 Uiso 1 1 calc R U . . .
H8B H -0.024709 0.144039 0.332718 0.088 Uiso 1 1 calc R U . . .
H8C H -0.093906 -0.008234 0.332148 0.088 Uiso 1 1 calc R U . . .
C9 C -0.0144(3) 0.3577(3) 0.39095(6) 0.0481(6) Uani 1 1 d . . . . .
H9A H -0.035183 0.397723 0.372150 0.058 Uiso 1 1 calc R U . . .
H9B H -0.067735 0.383546 0.407919 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0751(3) 0.3057(3) 0.46826(5) 0.0379(6) Uani 1 1 d . . . . .
C11 C -0.0401(3) 0.3100(3) 0.49119(6) 0.0418(6) Uani 1 1 d . . . . .
H11 H -0.084128 0.215214 0.492053 0.050 Uiso 1 1 calc R U . . .
C12 C -0.1517(4) 0.4130(5) 0.48142(8) 0.0800(13) Uani 1 1 d . . . . .
H12A H -0.109428 0.505536 0.478943 0.120 Uiso 1 1 calc R U . . .
H12B H -0.225670 0.417641 0.496515 0.120 Uiso 1 1 calc R U . . .
H12C H -0.192158 0.382326 0.462500 0.120 Uiso 1 1 calc R U . . .
C13 C 0.0164(4) 0.3434(5) 0.52157(7) 0.0733(11) Uani 1 1 d . . . . .
H13A H 0.052578 0.439185 0.521763 0.110 Uiso 1 1 calc R U . . .
H13B H 0.092326 0.278295 0.526456 0.110 Uiso 1 1 calc R U . . .
H13C H -0.058900 0.334436 0.536272 0.110 Uiso 1 1 calc R U . . .
C14 C 0.1963(3) -0.1500(3) 0.45025(6) 0.0413(6) Uani 1 1 d . . . . .
H14A H 0.248206 -0.181669 0.468071 0.050 Uiso 1 1 calc R U . . .
H14B H 0.230943 -0.204191 0.433006 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0421(3) -0.1779(3) 0.45446(6) 0.0381(5) Uani 1 1 d . . . . .
C16 C -0.0274(3) -0.1187(3) 0.47837(6) 0.0430(6) Uani 1 1 d . . . . .
H16 H 0.024497 -0.068407 0.492867 0.052 Uiso 1 1 calc R U . . .
C17 C -0.1715(3) -0.1315(3) 0.48149(6) 0.0480(7) Uani 1 1 d . . . . .
H17 H -0.217634 -0.090386 0.498028 0.058 Uiso 1 1 calc R U . . .
C18 C -0.2475(3) -0.2038(3) 0.46066(7) 0.0522(7) Uani 1 1 d . . . . .
H18 H -0.346403 -0.211761 0.462674 0.063 Uiso 1 1 calc R U . . .
C19 C -0.1807(4) -0.2650(3) 0.43680(7) 0.0572(8) Uani 1 1 d . . . . .
H19 H -0.233363 -0.315291 0.422428 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0352(4) -0.2526(3) 0.43385(6) 0.0479(7) Uani 1 1 d . . . . .
H20 H 0.010933 -0.295771 0.417560 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3986(2) 0.0749(2) 0.39551(4) 0.0280(4) Uani 1 1 d . . . . .
H1 H 0.409(3) 0.161(3) 0.3956(6) 0.034 Uiso 1 1 d . U . . .
O1 O 0.5033(2) -0.13390(16) 0.40244(4) 0.0422(4) Uani 1 1 d . . . . .
O2 O 0.16562(19) 0.22927(18) 0.36847(3) 0.0354(4) Uani 1 1 d . . . . .
O3 O 0.0644(2) 0.0099(2) 0.36017(4) 0.0431(4) Uani 1 1 d . . . . .
O4 O 0.22324(18) -0.00374(19) 0.44540(3) 0.0361(4) Uani 1 1 d . . . . .
O5 O 0.03921(18) 0.22406(19) 0.44513(4) 0.0369(4) Uani 1 1 d . . . . .
O6 O 0.1846(2) 0.3659(3) 0.46966(5) 0.0646(7) Uani 1 1 d . . . . .
C21 C 0.4592(3) -0.4505(3) 0.44077(5) 0.0392(6) Uani 1 1 d . . . . .
H21A H 0.374759 -0.482122 0.451205 0.059 Uiso 1 1 calc R U . . .
H21B H 0.459463 -0.348273 0.439724 0.059 Uiso 1 1 calc R U . . .
H21C H 0.542685 -0.482431 0.451524 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4604(2) -0.5098(2) 0.40988(5) 0.0309(5) Uani 1 1 d . . . . .
C23 C 0.4743(2) -0.4692(2) 0.35710(5) 0.0305(5) Uani 1 1 d . . . . .
H23 H 0.405858 -0.547906 0.355334 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6187(3) -0.5242(3) 0.34928(5) 0.0355(5) Uani 1 1 d . . . . .
H24 H 0.648972 -0.591775 0.364969 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6872(3) -0.3166(3) 0.32575(6) 0.0407(6) Uani 1 1 d . . . . .
C26 C 0.5479(3) -0.2479(3) 0.33069(5) 0.0352(5) Uani 1 1 d . . . . .
H26 H 0.552947 -0.185328 0.348451 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4318(2) -0.3551(3) 0.33492(5) 0.0316(5) Uani 1 1 d . . . . .
H27 H 0.411474 -0.399939 0.315321 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7309(4) -0.6679(4) 0.31448(9) 0.0723(11) Uani 1 1 d . . . . .
H28A H 0.715917 -0.717944 0.295766 0.108 Uiso 1 1 calc R U . . .
H28B H 0.754985 -0.734747 0.330155 0.108 Uiso 1 1 calc R U . . .
H28C H 0.807802 -0.600849 0.312051 0.108 Uiso 1 1 calc R U . . .
C29 C 0.7775(3) -0.2877(4) 0.30439(8) 0.0617(9) Uani 1 1 d . . . . .
H29A H 0.865481 -0.334365 0.303723 0.074 Uiso 1 1 calc R U . . .
H29B H 0.754655 -0.220265 0.289698 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1847(3) -0.3574(3) 0.34270(6) 0.0409(6) Uani 1 1 d . . . . .
H30A H 0.105996 -0.298449 0.349663 0.049 Uiso 1 1 calc R U . . .
H30B H 0.192156 -0.438562 0.356241 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1534(2) -0.4087(3) 0.31175(5) 0.0372(5) Uani 1 1 d . . . . .
C32 C 0.1529(3) -0.3156(4) 0.28802(7) 0.0515(7) Uani 1 1 d . . . . .
H32 H 0.171817 -0.219465 0.291326 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1247(4) -0.3633(6) 0.25939(7) 0.0718(12) Uani 1 1 d . . . . .
H33 H 0.124902 -0.300055 0.243139 0.086 Uiso 1 1 calc R U . . .
C34 C 0.0959(4) -0.5057(6) 0.25468(8) 0.0754(12) Uani 1 1 d . . . . .
H34 H 0.073999 -0.538505 0.235311 0.090 Uiso 1 1 calc R U . . .
C35 C 0.0994(4) -0.5966(5) 0.27802(8) 0.0664(9) Uani 1 1 d . . . . .
H35 H 0.081882 -0.693083 0.274817 0.080 Uiso 1 1 calc R U . . .
C36 C 0.1285(3) -0.5486(3) 0.30631(7) 0.0483(7) Uani 1 1 d . . . . .
H36 H 0.131496 -0.613049 0.322345 0.058 Uiso 1 1 calc R U . . .
C37A C 0.5523(6) -0.0306(4) 0.30514(9) 0.0515(9) Uani 0.725(5) 1 d D U P A 1
C37B C 0.4768(16) -0.0353(10) 0.30529(19) 0.0567(16) Uani 0.275(5) 1 d D U P A
2
C38A C 0.5020(5) 0.0446(4) 0.27751(8) 0.0502(9) Uani 0.725(5) 1 d D U P A 1
H38A H 0.570122 0.120786 0.272701 0.060 Uiso 0.725(5) 1 calc R U P A 1
C38B C 0.4164(13) 0.0191(11) 0.2763(2) 0.0601(16) Uani 0.275(5) 1 d D U P A 2
H38B H 0.335184 -0.039474 0.269725 0.072 Uiso 0.275(5) 1 calc R U P A 2
C39A C 0.4874(7) -0.0500(6) 0.25039(9) 0.0619(12) Uani 0.725(5) 1 d D U P A 1
H39A H 0.411322 -0.117038 0.253743 0.093 Uiso 0.725(5) 1 calc R U P A 1
H39B H 0.575510 -0.100502 0.247158 0.093 Uiso 0.725(5) 1 calc R U P A 1
H39C H 0.465925 0.006867 0.232870 0.093 Uiso 0.725(5) 1 calc R U P A 1
C39B C 0.5296(15) 0.0249(16) 0.2521(2) 0.062(2) Uani 0.275(5) 1 d D U P A 2
H39D H 0.490165 0.066851 0.234064 0.093 Uiso 0.275(5) 1 calc R U P A 2
H39E H 0.562138 -0.069954 0.247666 0.093 Uiso 0.275(5) 1 calc R U P A 2
H39F H 0.608670 0.081448 0.259060 0.093 Uiso 0.275(5) 1 calc R U P A 2
C40A C 0.3586(7) 0.1102(7) 0.28363(15) 0.0784(15) Uani 0.725(5) 1 d D U P A 1
H40A H 0.291094 0.036684 0.288661 0.118 Uiso 0.725(5) 1 calc R U P A 1
H40B H 0.326398 0.160139 0.265892 0.118 Uiso 0.725(5) 1 calc R U P A 1
H40C H 0.366366 0.175794 0.300258 0.118 Uiso 0.725(5) 1 calc R U P A 1
C40B C 0.3691(18) 0.1704(12) 0.2826(4) 0.072(2) Uani 0.275(5) 1 d D U P A 2
H40D H 0.292424 0.169735 0.297083 0.107 Uiso 0.275(5) 1 calc R U P A 2
H40E H 0.336588 0.213722 0.264085 0.107 Uiso 0.275(5) 1 calc R U P A 2
H40F H 0.448248 0.223955 0.290549 0.107 Uiso 0.275(5) 1 calc R U P A 2
N2 N 0.4711(2) -0.4187(2) 0.38748(4) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.471(3) -0.334(3) 0.3908(6) 0.037 Uiso 1 1 d . U . . .
O7 O 0.4539(2) -0.63624(17) 0.40567(4) 0.0445(4) Uani 1 1 d . . . . .
O8 O 0.72031(18) -0.4151(2) 0.34725(4) 0.0417(4) Uani 1 1 d . . . . .
O9 O 0.6059(2) -0.5952(2) 0.32246(4) 0.0463(5) Uani 1 1 d . . . . .
O10 O 0.31149(18) -0.27880(19) 0.34406(4) 0.0387(4) Uani 1 1 d . . . . .
O11 O 0.5092(2) -0.1678(2) 0.30484(4) 0.0464(5) Uani 1 1 d D U . . .
O12A O 0.6189(6) 0.0231(4) 0.32456(8) 0.0750(12) Uani 0.725(5) 1 d D U P A 1
O12B O 0.5127(13) 0.0308(9) 0.32677(18) 0.0618(19) Uani 0.275(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.498(3) . ?
C2 N1 1.341(3) . ?
C2 O1 1.229(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.519(3) . ?
C3 C7 1.534(3) . ?
C3 N1 1.447(3) . ?
C4 H4 1.0000 . ?
C4 O2 1.434(3) . ?
C4 O3 1.394(3) . ?
C5 C6 1.505(3) . ?
C5 C9 1.320(4) . ?
C5 O2 1.391(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.523(3) . ?
C6 O5 1.440(3) . ?
C7 H7 1.0000 . ?
C7 O4 1.415(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O3 1.418(3) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C10 C11 1.508(3) . ?
C10 O5 1.346(3) . ?
C10 O6 1.193(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.515(5) . ?
C11 C13 1.504(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.505(4) . ?
C14 O4 1.441(3) . ?
C15 C16 1.386(4) . ?
C15 C20 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(5) . ?
C20 H20 0.9500 . ?
N1 H1 0.83(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.502(3) . ?
C22 N2 1.337(3) . ?
C22 O7 1.227(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.515(3) . ?
C23 C27 1.534(3) . ?
C23 N2 1.450(3) . ?
C24 H24 1.0000 . ?
C24 O8 1.427(3) . ?
C24 O9 1.391(3) . ?
C25 C26 1.498(4) . ?
C25 C29 1.320(4) . ?
C25 O8 1.388(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.522(3) . ?
C26 O11 1.442(3) . ?
C27 H27 1.0000 . ?
C27 O10 1.420(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 O9 1.426(4) . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(4) . ?
C30 O10 1.424(3) . ?
C31 C32 1.391(4) . ?
C31 C36 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.365(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C37A C38A 1.515(5) . ?
C37A O11 1.375(5) . ?
C37A O12A 1.197(5) . ?
C37B C38B 1.519(11) . ?
C37B O11 1.305(9) . ?
C37B O12B 1.206(11) . ?
C38A H38A 1.0000 . ?
C38A C39A 1.526(5) . ?
C38A C40A 1.529(5) . ?
C38B H38B 1.0000 . ?
C38B C39B 1.534(7) . ?
C38B C40B 1.544(7) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
N2 H2 0.82(3) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 116.20(19) . . ?
O1 C2 C1 121.1(2) . . ?
O1 C2 N1 122.7(2) . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C7 107.83(19) . . ?
C7 C3 H3 108.7 . . ?
N1 C3 H3 108.7 . . ?
N1 C3 C4 109.92(19) . . ?
N1 C3 C7 112.93(18) . . ?
C3 C4 H4 108.9 . . ?
O2 C4 C3 111.60(18) . . ?
O2 C4 H4 108.9 . . ?
O3 C4 C3 106.73(19) . . ?
O3 C4 H4 108.9 . . ?
O3 C4 O2 111.7(2) . . ?
C9 C5 C6 126.1(2) . . ?
C9 C5 O2 119.4(2) . . ?
O2 C5 C6 114.3(2) . . ?
C5 C6 H6 109.7 . . ?
C5 C6 C7 110.77(18) . . ?
C7 C6 H6 109.7 . . ?
O5 C6 C5 109.50(19) . . ?
O5 C6 H6 109.7 . . ?
O5 C6 C7 107.35(18) . . ?
C3 C7 H7 109.2 . . ?
C6 C7 C3 109.43(18) . . ?
C6 C7 H7 109.2 . . ?
O4 C7 C3 111.7(2) . . ?
O4 C7 C6 107.98(18) . . ?
O4 C7 H7 109.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
C5 C9 H9A 120.0 . . ?
C5 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
O5 C10 C11 111.1(2) . . ?
O6 C10 C11 126.0(2) . . ?
O6 C10 O5 122.9(2) . . ?
C10 C11 H11 107.9 . . ?
C10 C11 C12 109.3(2) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 C10 111.5(2) . . ?
C13 C11 H11 107.9 . . ?
C13 C11 C12 112.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
O4 C14 H14A 109.3 . . ?
O4 C14 H14B 109.3 . . ?
O4 C14 C15 111.4(2) . . ?
C16 C15 C14 119.5(2) . . ?
C20 C15 C14 121.8(3) . . ?
C20 C15 C16 118.5(3) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.6(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C2 N1 C3 122.61(19) . . ?
C2 N1 H1 118(2) . . ?
C3 N1 H1 119(2) . . ?
C5 O2 C4 115.38(18) . . ?
C4 O3 C8 114.3(2) . . ?
C7 O4 C14 112.93(18) . . ?
C10 O5 C6 117.72(19) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N2 C22 C21 116.88(19) . . ?
O7 C22 C21 121.0(2) . . ?
O7 C22 N2 122.1(2) . . ?
C24 C23 H23 108.2 . . ?
C24 C23 C27 109.66(19) . . ?
C27 C23 H23 108.2 . . ?
N2 C23 H23 108.2 . . ?
N2 C23 C24 110.75(19) . . ?
N2 C23 C27 111.76(18) . . ?
C23 C24 H24 108.8 . . ?
O8 C24 C23 112.1(2) . . ?
O8 C24 H24 108.8 . . ?
O9 C24 C23 106.98(19) . . ?
O9 C24 H24 108.8 . . ?
O9 C24 O8 111.2(2) . . ?
C29 C25 C26 126.4(3) . . ?
C29 C25 O8 120.1(3) . . ?
O8 C25 C26 113.4(2) . . ?
C25 C26 H26 109.8 . . ?
C25 C26 C27 111.5(2) . . ?
C27 C26 H26 109.8 . . ?
O11 C26 C25 109.9(2) . . ?
O11 C26 H26 109.8 . . ?
O11 C26 C27 105.9(2) . . ?
C23 C27 H27 108.7 . . ?
C26 C27 C23 111.70(19) . . ?
C26 C27 H27 108.7 . . ?
O10 C27 C23 113.02(18) . . ?
O10 C27 C26 106.01(19) . . ?
O10 C27 H27 108.7 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O9 C28 H28A 109.5 . . ?
O9 C28 H28B 109.5 . . ?
O9 C28 H28C 109.5 . . ?
C25 C29 H29A 120.0 . . ?
C25 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
O10 C30 H30A 109.1 . . ?
O10 C30 H30B 109.1 . . ?
O10 C30 C31 112.3(2) . . ?
C32 C31 C30 120.2(3) . . ?
C36 C31 C30 120.9(2) . . ?
C36 C31 C32 119.0(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 119.3 . . ?
O11 C37A C38A 110.6(3) . . ?
O12A C37A C38A 124.3(4) . . ?
O12A C37A O11 125.1(4) . . ?
O11 C37B C38B 114.2(8) . . ?
O12B C37B C38B 128.1(9) . . ?
O12B C37B O11 117.1(8) . . ?
C37A C38A H38A 108.6 . . ?
C37A C38A C39A 113.8(3) . . ?
C37A C38A C40A 109.3(4) . . ?
C39A C38A H38A 108.6 . . ?
C39A C38A C40A 107.8(5) . . ?
C40A C38A H38A 108.6 . . ?
C37B C38B H38B 110.8 . . ?
C37B C38B C39B 110.9(9) . . ?
C37B C38B C40B 106.0(8) . . ?
C39B C38B H38B 110.8 . . ?
C39B C38B C40B 107.5(8) . . ?
C40B C38B H38B 110.8 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C22 N2 C23 119.69(19) . . ?
C22 N2 H2 120(2) . . ?
C23 N2 H2 120(2) . . ?
C25 O8 C24 112.81(19) . . ?
C24 O9 C28 112.6(2) . . ?
C27 O10 C30 113.58(19) . . ?
C37A O11 C26 115.1(3) . . ?
C37B O11 C26 124.4(4) . . ?

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
_geom_hbond_publ_flag
N1 H1 O7 0.83(3) 2.04(3) 2.853(3) 166(3) 1_565 yes
N2 H2 O1 0.82(3) 2.01(3) 2.826(2) 170(3) . yes

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
C1 C2 N1 C3 178.5(2) . . . . ?
C3 C4 O2 C5 -55.3(3) . . . . ?
C3 C4 O3 C8 -172.0(2) . . . . ?
C3 C7 O4 C14 -83.9(2) . . . . ?
C4 C3 C7 C6 -57.7(2) . . . . ?
C4 C3 C7 O4 -177.28(18) . . . . ?
C4 C3 N1 C2 -132.2(2) . . . . ?
C5 C6 C7 C3 53.9(3) . . . . ?
C5 C6 C7 O4 175.69(19) . . . . ?
C5 C6 O5 C10 -115.5(2) . . . . ?
C6 C5 O2 C4 50.9(3) . . . . ?
C6 C7 O4 C14 155.8(2) . . . . ?
C7 C3 C4 O2 57.7(2) . . . . ?
C7 C3 C4 O3 -64.6(2) . . . . ?
C7 C3 N1 C2 107.4(2) . . . . ?
C7 C6 O5 C10 124.2(2) . . . . ?
C9 C5 C6 C7 135.5(3) . . . . ?
C9 C5 C6 O5 17.3(4) . . . . ?
C9 C5 O2 C4 -134.1(3) . . . . ?
C11 C10 O5 C6 -176.9(2) . . . . ?
C14 C15 C16 C17 174.1(2) . . . . ?
C14 C15 C20 C19 -173.5(3) . . . . ?
C15 C14 O4 C7 -64.7(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C15 C20 C19 1.5(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C15 -0.9(5) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
N1 C3 C4 O2 -65.8(2) . . . . ?
N1 C3 C4 O3 171.87(18) . . . . ?
N1 C3 C7 C6 63.9(2) . . . . ?
N1 C3 C7 O4 -55.6(2) . . . . ?
O1 C2 N1 C3 -0.1(3) . . . . ?
O2 C4 O3 C8 65.7(3) . . . . ?
O2 C5 C6 C7 -49.9(3) . . . . ?
O2 C5 C6 O5 -168.13(19) . . . . ?
O3 C4 O2 C5 64.2(2) . . . . ?
O4 C14 C15 C16 -62.4(3) . . . . ?
O4 C14 C15 C20 112.5(3) . . . . ?
O5 C6 C7 C3 173.37(17) . . . . ?
O5 C6 C7 O4 -64.8(2) . . . . ?
O5 C10 C11 C12 -80.6(3) . . . . ?
O5 C10 C11 C13 154.9(3) . . . . ?
O6 C10 C11 C12 99.0(4) . . . . ?
O6 C10 C11 C13 -25.5(5) . . . . ?
O6 C10 O5 C6 3.5(4) . . . . ?
C21 C22 N2 C23 179.4(2) . . . . ?
C23 C24 O8 C25 -60.0(3) . . . . ?
C23 C24 O9 C28 -172.3(3) . . . . ?
C23 C27 O10 C30 -70.6(2) . . . . ?
C24 C23 C27 C26 -48.6(2) . . . . ?
C24 C23 C27 O10 -168.01(19) . . . . ?
C24 C23 N2 C22 -78.8(3) . . . . ?
C25 C26 C27 C23 47.4(3) . . . . ?
C25 C26 C27 O10 170.87(18) . . . . ?
C25 C26 O11 C37A -90.8(4) . . . . ?
C25 C26 O11 C37B -125.2(9) . . . . ?
C26 C25 O8 C24 58.5(3) . . . . ?
C26 C27 O10 C30 166.76(19) . . . . ?
C27 C23 C24 O8 54.2(2) . . . . ?
C27 C23 C24 O9 -67.9(2) . . . . ?
C27 C23 N2 C22 158.6(2) . . . . ?
C27 C26 O11 C37A 148.6(3) . . . . ?
C27 C26 O11 C37B 114.3(9) . . . . ?
C29 C25 C26 C27 130.8(3) . . . . ?
C29 C25 C26 O11 13.7(4) . . . . ?
C29 C25 O8 C24 -124.2(3) . . . . ?
C30 C31 C32 C33 179.6(3) . . . . ?
C30 C31 C36 C35 179.9(3) . . . . ?
C31 C30 O10 C27 -59.8(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C31 C36 C35 -1.9(4) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C33 C34 C35 C36 1.3(6) . . . . ?
C34 C35 C36 C31 0.5(5) . . . . ?
C36 C31 C32 C33 1.4(4) . . . . ?
C38A C37A O11 C26 -178.1(3) . . . . ?
C38B C37B O11 C26 -170.2(6) . . . . ?
N2 C23 C24 O8 -69.6(3) . . . . ?
N2 C23 C24 O9 168.30(19) . . . . ?
N2 C23 C27 C26 74.6(2) . . . . ?
N2 C23 C27 O10 -44.8(3) . . . . ?
O7 C22 N2 C23 0.4(4) . . . . ?
O8 C24 O9 C28 65.0(3) . . . . ?
O8 C25 C26 C27 -52.0(3) . . . . ?
O8 C25 C26 O11 -169.1(2) . . . . ?
O9 C24 O8 C25 59.7(3) . . . . ?
O10 C30 C31 C32 -51.9(3) . . . . ?
O10 C30 C31 C36 126.3(3) . . . . ?
O11 C26 C27 C23 166.87(18) . . . . ?
O11 C26 C27 O10 -69.6(2) . . . . ?
O11 C37A C38A C39A -29.8(6) . . . . ?
O11 C37A C38A C40A 90.7(5) . . . . ?
O11 C37B C38B C39B -70.2(14) . . . . ?
O11 C37B C38B C40B 173.4(12) . . . . ?
O12A C37A C38A C39A 150.9(6) . . . . ?
O12A C37A C38A C40A -88.5(7) . . . . ?
O12A C37A O11 C26 1.1(7) . . . . ?
O12B C37B C38B C39B 100.3(16) . . . . ?
O12B C37B C38B C40B -16.1(18) . . . . ?
O12B C37B O11 C26 18.2(17) . . . . ?

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2430254'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;

_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H29 N O6'
_chemical_formula_sum            'C21 H29 N O6'
_chemical_formula_weight         391.45
_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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.7354(2)
_cell_length_b                   15.1012(2)
_cell_length_c                   29.1138(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6478.47(14)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    32084
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      76.3580
_cell_measurement_theta_min      2.9940
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0654
0 1 0 0.0394
-1 0 5 0.0930
1 0 -5 0.0930
-1 0 0 0.0641
1 0 0 0.0641
5 -4 3 0.0901
-5 4 -2 0.0638
-1 -2 -5 0.0965
2 1 5 0.1022
-1 1 -5 0.0983

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10

_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.725
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -63.00   1.00    4.00    --  -41.01-147.00  18.00   53
  2  ω    -67.00  35.00   1.00    4.00    --  -41.01  37.00 120.00  102
  3  ω     15.00 117.00   1.00    4.00    --   41.01  37.00 -30.00  102
  4  ω    113.00 178.00   1.00   16.00    --  113.00  61.00 150.00   65
  5  ω    115.00 178.00   1.00   16.00    --  113.00  77.00 -30.00   63
  6  ω     29.00 107.00   1.00   16.00    --  113.00 -94.00 120.00   78
  7  ω    115.00 178.00   1.00   16.00    --  113.00  77.00  60.00   63
  8  ω    115.00 178.00   1.00   16.00    --  113.00  77.00   0.00   63
  9  ω     38.00 109.00   1.00   16.00    --  113.00-111.00  60.00   71
 10  ω    113.00 178.00   1.00   16.00    --  113.00  61.00 120.00   65
 11  ω     97.00 178.00   1.00   16.00    --  113.00  45.00-180.00   81
 12  ω     38.00 109.00   1.00   16.00    --  113.00-111.00  30.00   71
 13  ω     38.00 109.00   1.00   16.00    --  113.00-111.00 -30.00   71
 14  ω     38.00 109.00   1.00   16.00    --  113.00-111.00 -60.00   71
 15  ω    115.00 178.00   1.00   16.00    --  113.00  77.00 -60.00   63
 16  ω    -87.00 -20.00   1.00    4.00    --  -41.01 125.00-120.00   67
 17  ω     11.00 115.00   1.00    4.00    --   41.01  61.00-161.00  104
 18  ω     15.00 117.00   1.00    4.00    --   41.01  37.00 120.00  102
 19  ω     82.00 178.00   1.00   16.00    --  113.00  30.00   0.00   96
 20  ω     82.00 178.00   1.00   16.00    --  113.00  30.00  90.00   96
 21  ω     83.00 178.00   1.00   16.00    --  113.00  61.00-161.00   95
 22  ω     83.00 178.00   1.00   16.00    --  113.00  59.00  28.00   95
 23  ω     82.00 178.00   1.00   16.00    --  113.00  30.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0454148000
_diffrn_orient_matrix_UB_12      -0.0538679000
_diffrn_orient_matrix_UB_13      0.0386124000
_diffrn_orient_matrix_UB_21      0.0585478000
_diffrn_orient_matrix_UB_22      0.0486262000
_diffrn_orient_matrix_UB_23      0.0358911000
_diffrn_orient_matrix_UB_31      -0.0736595000
_diffrn_orient_matrix_UB_32      0.0717660000
_diffrn_orient_matrix_UB_33      0.0046959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                12433
_reflns_number_total             13538
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 5179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(5)
_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     831
_refine_ls_number_reflns         13538
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+0.7196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35B-C33B \\sim C33B-C34B \\sim C35A-C33A \\sim C34A-C33A
 with sigma of 0.005
 C33B-C32 \\sim C33A-C32
 with sigma of 0.005
 O16-C53A \\sim O16-C53B
 with sigma of 0.005
 C53A-C54 \\sim C53B-C54
 with sigma of 0.005
 O18B-C60 \\sim O18A-C60
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C32 \\sim C33A \\sim C34A \\sim C34B \\sim C35A \\sim C35B: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C53A \\sim C53B \\sim C54 \\sim O16: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C60 \\sim O17 \\sim O18A \\sim O18B: within 3A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 3A
4. Others
 Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35B)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=
 Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C53B)=Sof(H53C)=Sof(H53D)=1-FVAR(2)
 Sof(C53A)=Sof(H53A)=Sof(H53B)=FVAR(2)
 Sof(O18B)=1-FVAR(3)
 Sof(O18A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C12(H12), C24(H24), C25(H25), C27(H27),
 C28(H28), C33A(H33A), C33B(H33B), C45(H45), C46(H46), C48(H48), C49(H49),
 C61(H61)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B), C30(H30A,H30B), C31(H31A,H31B),
 C36(H36A,H36B), C51(H51A,H51B), C52(H52A,H52B), C53A(H53A,H53B), C53B(H53C,
 H53D)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,
 H34F), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C43(H43A,H43B,H43C),
 C50(H50A,H50B,H50C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6601(2) 0.4316(3) 0.42152(11) 0.0603(8) Uani 1 1 d . . . . .
H1A H 0.667248 0.367819 0.426704 0.090 Uiso 1 1 calc R U . . .
H1B H 0.653173 0.442872 0.388556 0.090 Uiso 1 1 calc R U . . .
H1C H 0.606111 0.452739 0.437830 0.090 Uiso 1 1 calc R U . . .
C2 C 0.74296(18) 0.4798(2) 0.43920(8) 0.0436(5) Uani 1 1 d . . . . .
C3 C 0.87710(15) 0.56682(17) 0.41834(7) 0.0347(5) Uani 1 1 d . . . . .
H3A H 0.875426 0.584695 0.451405 0.042 Uiso 1 1 calc R U . . .
C4 C 0.88489(15) 0.64969(16) 0.38888(7) 0.0340(4) Uani 1 1 d . . . . .
H4 H 0.882979 0.633744 0.355553 0.041 Uiso 1 1 calc R U . . .
C5 C 1.04421(16) 0.64300(17) 0.38878(8) 0.0377(5) Uani 1 1 d . . . . .
C6 C 1.04839(16) 0.55779(17) 0.41499(8) 0.0367(5) Uani 1 1 d . . . . .
H6 H 1.099072 0.520696 0.402678 0.044 Uiso 1 1 calc R U . . .
C7 C 0.95917(16) 0.50676(16) 0.41056(7) 0.0351(5) Uani 1 1 d . . . . .
H7 H 0.958081 0.456373 0.432835 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7995(2) 0.7729(2) 0.36604(10) 0.0537(7) Uani 1 1 d . . . . .
H8A H 0.791243 0.745257 0.335873 0.081 Uiso 1 1 calc R U . . .
H8B H 0.852124 0.812550 0.365091 0.081 Uiso 1 1 calc R U . . .
H8C H 0.745099 0.806971 0.373970 0.081 Uiso 1 1 calc R U . . .
C9 C 1.0796(2) 0.6444(2) 0.34069(10) 0.0512(6) Uani 1 1 d . . . . .
H9A H 1.045663 0.679477 0.317645 0.061 Uiso 1 1 calc R U . . .
H9B H 1.108270 0.589836 0.328721 0.061 Uiso 1 1 calc R U . . .
C10 C 1.1281(2) 0.6940(2) 0.37827(12) 0.0558(7) Uani 1 1 d . . . . .
H10A H 1.186614 0.669777 0.389310 0.067 Uiso 1 1 calc R U . . .
H10B H 1.124023 0.759394 0.378238 0.067 Uiso 1 1 calc R U . . .
C11 C 1.11725(16) 0.51982(17) 0.48606(8) 0.0383(5) Uani 1 1 d . . . . .
C12 C 1.14905(19) 0.5574(2) 0.53104(9) 0.0488(6) Uani 1 1 d . . . . .
H12 H 1.178450 0.508639 0.548889 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0724(2) 0.5940(2) 0.55947(10) 0.0568(7) Uani 1 1 d . . . . .
H13A H 1.042094 0.641585 0.542471 0.085 Uiso 1 1 calc R U . . .
H13B H 1.096464 0.617485 0.588384 0.085 Uiso 1 1 calc R U . . .
H13C H 1.028684 0.546756 0.566052 0.085 Uiso 1 1 calc R U . . .
C14 C 1.2214(2) 0.6270(3) 0.52035(12) 0.0698(10) Uani 1 1 d . . . . .
H14A H 1.266744 0.601621 0.499540 0.105 Uiso 1 1 calc R U . . .
H14B H 1.250924 0.645508 0.548928 0.105 Uiso 1 1 calc R U . . .
H14C H 1.192825 0.678341 0.505722 0.105 Uiso 1 1 calc R U . . .
C15 C 0.9865(3) 0.3870(2) 0.35885(10) 0.0630(9) Uani 1 1 d . . . . .
H15A H 0.944220 0.343831 0.372885 0.076 Uiso 1 1 calc R U . . .
H15B H 1.046544 0.380619 0.373768 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9945(2) 0.37046(19) 0.30794(9) 0.0514(7) Uani 1 1 d . . . . .
C17 C 0.9177(2) 0.3702(2) 0.28016(10) 0.0533(7) Uani 1 1 d . . . . .
H17 H 0.859421 0.377682 0.293564 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9256(2) 0.3591(2) 0.23309(11) 0.0540(7) Uani 1 1 d . . . . .
H18 H 0.872886 0.359927 0.214281 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0095(2) 0.3468(2) 0.21364(10) 0.0569(7) Uani 1 1 d . . . . .
H19 H 1.015180 0.339691 0.181350 0.068 Uiso 1 1 calc R U . . .
C20 C 1.0853(3) 0.3448(3) 0.24127(13) 0.0754(11) Uani 1 1 d . . . . .
H20 H 1.143281 0.334524 0.228043 0.091 Uiso 1 1 calc R U . . .
C21 C 1.0776(2) 0.3577(3) 0.28818(13) 0.0700(10) Uani 1 1 d . . . . .
H21 H 1.130502 0.357709 0.306806 0.084 Uiso 1 1 calc R U . . .
N1 N 0.79359(14) 0.52001(16) 0.40733(6) 0.0394(4) Uani 1 1 d . . . . .
H1 H 0.782(2) 0.515(2) 0.3789(12) 0.045(8) Uiso 1 1 d . . . . .
O1 O 0.76284(15) 0.47963(17) 0.48011(6) 0.0558(5) Uani 1 1 d . . . . .
O2 O 0.96784(11) 0.69491(11) 0.39944(6) 0.0372(3) Uani 1 1 d . . . . .
O3 O 0.81404(12) 0.70614(13) 0.39965(6) 0.0418(4) Uani 1 1 d . . . . .
O4 O 1.06642(12) 0.57890(12) 0.46247(6) 0.0411(4) Uani 1 1 d . . . . .
O5 O 1.13552(16) 0.44842(14) 0.47098(7) 0.0531(5) Uani 1 1 d . . . . .
O6 O 0.95347(13) 0.47400(12) 0.36464(5) 0.0390(4) Uani 1 1 d . . . . .
C22 C 1.3324(2) 0.9074(2) 0.41086(11) 0.0601(8) Uani 1 1 d . . . . .
H22A H 1.327546 0.842659 0.409903 0.090 Uiso 1 1 calc R U . . .
H22B H 1.343233 0.926538 0.442546 0.090 Uiso 1 1 calc R U . . .
H22C H 1.382878 0.926557 0.391371 0.090 Uiso 1 1 calc R U . . .
C23 C 1.24579(18) 0.94761(18) 0.39369(8) 0.0415(5) Uani 1 1 d . . . . .
C24 C 1.10798(18) 1.02742(17) 0.41465(7) 0.0400(5) Uani 1 1 d . . . . .
H24 H 1.105750 1.038175 0.380775 0.048 Uiso 1 1 calc R U . . .
C25 C 1.10135(17) 1.11659(17) 0.43912(8) 0.0387(5) Uani 1 1 d . . . . .
H25 H 1.108832 1.108670 0.473007 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9425(2) 1.1041(2) 0.44504(10) 0.0499(6) Uani 1 1 d . . . . .
C27 C 0.9386(2) 1.0153(2) 0.42164(9) 0.0474(6) Uani 1 1 d . . . . .
H27 H 0.887318 0.979027 0.433969 0.057 Uiso 1 1 calc R U . . .
C28 C 1.0285(2) 0.96730(17) 0.42763(8) 0.0432(5) Uani 1 1 d . . . . .
H28 H 1.029331 0.912745 0.408168 0.052 Uiso 1 1 calc R U . . .
C29 C 1.1799(3) 1.2495(2) 0.44811(16) 0.0720(10) Uani 1 1 d . . . . .
H29A H 1.231030 1.283423 0.435677 0.108 Uiso 1 1 calc R U . . .
H29B H 1.192251 1.234148 0.480208 0.108 Uiso 1 1 calc R U . . .
H29C H 1.124532 1.285308 0.446406 0.108 Uiso 1 1 calc R U . . .
C30 C 0.9172(3) 1.1127(3) 0.49483(13) 0.0710(10) Uani 1 1 d . . . . .
H30A H 0.893788 1.059443 0.510716 0.085 Uiso 1 1 calc R U . . .
H30B H 0.954023 1.152850 0.514221 0.085 Uiso 1 1 calc R U . . .
C31 C 0.8593(3) 1.1534(3) 0.45827(17) 0.0802(12) Uani 1 1 d . . . . .
H31A H 0.799977 1.125322 0.451719 0.096 Uiso 1 1 calc R U . . .
H31B H 0.860166 1.218656 0.455221 0.096 Uiso 1 1 calc R U . . .
C32 C 0.8457(3) 1.0314(2) 0.35516(12) 0.0631(8) Uani 1 1 d D U . . .
C33A C 0.8651(4) 1.0578(4) 0.30451(19) 0.0602(17) Uani 0.527(6) 1 d D U P A 1
H33A H 0.913749 1.018813 0.291736 0.072 Uiso 0.527(6) 1 calc R U P A 1
C33B C 0.8245(4) 1.0922(5) 0.3134(2) 0.064(2) Uani 0.473(6) 1 d D . P A 2
H33B H 0.775822 1.064797 0.294156 0.076 Uiso 0.473(6) 1 calc R U P A 2
C34A C 0.7781(5) 1.0430(6) 0.2783(3) 0.088(3) Uani 0.527(6) 1 d D U P A 1
H34A H 0.757847 0.981783 0.282617 0.133 Uiso 0.527(6) 1 calc R U P A 1
H34B H 0.788556 1.054052 0.245539 0.133 Uiso 0.527(6) 1 calc R U P A 1
H34C H 0.731337 1.083649 0.289666 0.133 Uiso 0.527(6) 1 calc R U P A 1
C34B C 0.9120(5) 1.0985(6) 0.2859(2) 0.0618(18) Uani 0.473(6) 1 d D U P A 2
H34D H 0.901358 1.133577 0.258090 0.093 Uiso 0.473(6) 1 calc R U P A 2
H34E H 0.932074 1.038895 0.277271 0.093 Uiso 0.473(6) 1 calc R U P A 2
H34F H 0.958936 1.127057 0.304574 0.093 Uiso 0.473(6) 1 calc R U P A 2
C35A C 0.8959(6) 1.1538(5) 0.3025(3) 0.076(2) Uani 0.527(6) 1 d D U P A 1
H35A H 0.850754 1.191514 0.317640 0.113 Uiso 0.527(6) 1 calc R U P A 1
H35B H 0.902438 1.172039 0.270362 0.113 Uiso 0.527(6) 1 calc R U P A 1
H35C H 0.954399 1.159877 0.318217 0.113 Uiso 0.527(6) 1 calc R U P A 1
C35B C 0.7936(7) 1.1829(5) 0.3304(3) 0.089(3) Uani 0.473(6) 1 d D U P A 2
H35D H 0.839036 1.207154 0.351471 0.134 Uiso 0.473(6) 1 calc R U P A 2
H35E H 0.735395 1.177023 0.346404 0.134 Uiso 0.473(6) 1 calc R U P A 2
H35F H 0.786355 1.222930 0.304104 0.134 Uiso 0.473(6) 1 calc R U P A 2
C36 C 1.0283(3) 0.8521(2) 0.48403(11) 0.0657(9) Uani 1 1 d . . . . .
H36A H 1.082030 0.819831 0.472274 0.079 Uiso 1 1 calc R U . . .
H36B H 0.973544 0.827928 0.468856 0.079 Uiso 1 1 calc R U . . .
C37 C 1.0212(2) 0.84101(16) 0.53502(9) 0.0471(6) Uani 1 1 d . . . . .
C38 C 0.9380(2) 0.82575(19) 0.55564(11) 0.0524(7) Uani 1 1 d . . . . .
H38 H 0.885405 0.818981 0.537074 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9304(2) 0.8202(2) 0.60299(12) 0.0530(7) Uani 1 1 d . . . . .
H39 H 0.872848 0.809876 0.616725 0.064 Uiso 1 1 calc R U . . .
C40 C 1.0060(2) 0.82974(18) 0.63001(10) 0.0474(6) Uani 1 1 d . . . . .
H40 H 1.000633 0.826946 0.662495 0.057 Uiso 1 1 calc R U . . .
C41 C 1.0891(2) 0.8433(2) 0.61026(11) 0.0534(7) Uani 1 1 d . . . . .
H41 H 1.141573 0.849280 0.628967 0.064 Uiso 1 1 calc R U . . .
C42 C 1.0966(2) 0.8482(2) 0.56261(11) 0.0535(7) Uani 1 1 d . . . . .
H42 H 1.154540 0.856537 0.549001 0.064 Uiso 1 1 calc R U . . .
N2 N 1.19364(16) 0.98603(15) 0.42550(7) 0.0418(5) Uani 1 1 d . . . . .
H2 H 1.211(2) 0.990(2) 0.4532(13) 0.055(10) Uiso 1 1 d . . . . .
O7 O 1.22400(15) 0.94338(17) 0.35310(6) 0.0546(5) Uani 1 1 d . . . . .
O8 O 1.01516(13) 1.15661(13) 0.42911(7) 0.0465(4) Uani 1 1 d . . . . .
O9 O 1.16822(14) 1.17093(14) 0.42210(7) 0.0521(5) Uani 1 1 d . . . . .
O10 O 0.92816(16) 1.02974(18) 0.37299(7) 0.0622(6) Uani 1 1 d . . . . .
O11 O 0.7790(2) 1.0074(2) 0.37568(11) 0.0849(9) Uani 1 1 d . . . . .
O12 O 1.03669(15) 0.94380(12) 0.47459(6) 0.0470(4) Uani 1 1 d . . . . .
C43 C 0.8552(2) 0.5860(3) 0.24958(11) 0.0607(8) Uani 1 1 d . . . . .
H43A H 0.852451 0.650813 0.250427 0.091 Uiso 1 1 calc R U . . .
H43B H 0.862393 0.566174 0.217735 0.091 Uiso 1 1 calc R U . . .
H43C H 0.906977 0.565545 0.267856 0.091 Uiso 1 1 calc R U . . .
C44 C 0.76871(19) 0.5482(2) 0.26916(9) 0.0466(6) Uani 1 1 d . . . . .
C45 C 0.63255(17) 0.46153(19) 0.25389(7) 0.0419(6) Uani 1 1 d . . . . .
H45 H 0.634328 0.450888 0.287784 0.050 Uiso 1 1 calc R U . . .
C46 C 0.61819(17) 0.37340(18) 0.22986(8) 0.0387(5) Uani 1 1 d . . . . .
H46 H 0.618236 0.381425 0.195769 0.046 Uiso 1 1 calc R U . . .
C47 C 0.45938(18) 0.3894(2) 0.23313(9) 0.0447(6) Uani 1 1 d . . . . .
C48 C 0.46318(19) 0.4800(2) 0.25444(9) 0.0472(6) Uani 1 1 d . . . . .
H48 H 0.411769 0.517313 0.243118 0.057 Uiso 1 1 calc R U . . .
C49 C 0.55398(18) 0.52408(19) 0.24338(8) 0.0440(6) Uani 1 1 d . . . . .
H49 H 0.560655 0.580040 0.261426 0.053 Uiso 1 1 calc R U . . .
C50 C 0.6956(3) 0.2413(3) 0.21416(14) 0.0689(9) Uani 1 1 d . . . . .
H50A H 0.701853 0.260650 0.182189 0.103 Uiso 1 1 calc R U . . .
H50B H 0.641296 0.204215 0.217192 0.103 Uiso 1 1 calc R U . . .
H50C H 0.749231 0.207067 0.223104 0.103 Uiso 1 1 calc R U . . .
C51 C 0.4178(2) 0.3785(2) 0.18665(10) 0.0512(6) Uani 1 1 d . . . . .
H51A H 0.446892 0.336433 0.165099 0.061 Uiso 1 1 calc R U . . .
H51B H 0.390300 0.431273 0.172082 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3718(2) 0.3408(2) 0.22884(13) 0.0626(8) Uani 1 1 d . . . . .
H52A H 0.316134 0.370537 0.239997 0.075 Uiso 1 1 calc R U . . .
H52B H 0.372715 0.275716 0.233015 0.075 Uiso 1 1 calc R U . . .
C53A C 0.5185(13) 0.6268(6) 0.18492(17) 0.062(2) Uani 0.63(3) 1 d D U P B 1
H53A H 0.552679 0.674160 0.200860 0.074 Uiso 0.63(3) 1 calc R U P B 1
H53B H 0.454197 0.629922 0.194622 0.074 Uiso 0.63(3) 1 calc R U P B 1
C53B C 0.5532(17) 0.6336(4) 0.1835(3) 0.052(3) Uani 0.37(3) 1 d D U P B 2
H53C H 0.613633 0.660861 0.188157 0.062 Uiso 0.37(3) 1 calc R U P B 2
H53D H 0.508451 0.665664 0.202647 0.062 Uiso 0.37(3) 1 calc R U P B 2
C54 C 0.5262(3) 0.63789(19) 0.13282(11) 0.0582(8) Uani 1 1 d D U . . .
C55 C 0.4449(3) 0.6551(3) 0.11140(15) 0.0698(9) Uani 1 1 d . . . . .
H55 H 0.391435 0.661603 0.129295 0.084 Uiso 1 1 calc R U . . .
C56 C 0.4401(3) 0.6631(3) 0.06465(16) 0.0761(11) Uani 1 1 d . . . . .
H56 H 0.383327 0.674951 0.050444 0.091 Uiso 1 1 calc R U . . .
C57 C 0.5164(3) 0.6542(2) 0.03812(12) 0.0636(9) Uani 1 1 d . . . . .
H57 H 0.512811 0.660025 0.005682 0.076 Uiso 1 1 calc R U . . .
C58 C 0.5986(3) 0.6365(2) 0.05895(12) 0.0581(7) Uani 1 1 d . . . . .
H58 H 0.651876 0.629570 0.040916 0.070 Uiso 1 1 calc R U . . .
C59 C 0.6030(2) 0.6291(2) 0.10642(11) 0.0566(7) Uani 1 1 d . . . . .
H59 H 0.659625 0.617704 0.120823 0.068 Uiso 1 1 calc R U . . .
C60 C 0.3808(2) 0.48473(19) 0.32464(10) 0.0505(6) Uani 1 1 d D U . . .
C61 C 0.3827(2) 0.45268(18) 0.37342(10) 0.0478(6) Uani 1 1 d . . . . .
H61 H 0.432741 0.483773 0.390082 0.057 Uiso 1 1 calc R U . . .
C62 C 0.2936(2) 0.4727(2) 0.39740(11) 0.0576(7) Uani 1 1 d . . . . .
H62A H 0.283424 0.536837 0.397690 0.086 Uiso 1 1 calc R U . . .
H62B H 0.296023 0.450659 0.429038 0.086 Uiso 1 1 calc R U . . .
H62C H 0.243826 0.443567 0.380975 0.086 Uiso 1 1 calc R U . . .
C63 C 0.4022(3) 0.3533(2) 0.37355(13) 0.0654(9) Uani 1 1 d . . . . .
H63A H 0.355760 0.322500 0.355513 0.098 Uiso 1 1 calc R U . . .
H63B H 0.401308 0.331264 0.405206 0.098 Uiso 1 1 calc R U . . .
H63C H 0.462061 0.342402 0.360011 0.098 Uiso 1 1 calc R U . . .
N3 N 0.71806(16) 0.50046(18) 0.24004(7) 0.0448(5) Uani 1 1 d . . . . .
H3 H 0.735(2) 0.493(2) 0.2148(12) 0.041(8) Uiso 1 1 d . . . . .
O13 O 0.74669(14) 0.56112(18) 0.30934(6) 0.0577(5) Uani 1 1 d . . . . .
O14 O 0.53426(12) 0.33590(13) 0.24480(6) 0.0439(4) Uani 1 1 d . . . . .
O15 O 0.68727(14) 0.31654(15) 0.24313(7) 0.0509(5) Uani 1 1 d . . . . .
O16 O 0.55540(13) 0.54299(12) 0.19564(6) 0.0421(4) Uani 1 1 d D U . . .
O17 O 0.46004(15) 0.47250(17) 0.30396(7) 0.0565(5) Uani 1 1 d . U . . .
O18A O 0.3110(3) 0.5092(3) 0.30373(13) 0.0686(11) Uani 0.746(9) 1 d D U P C 1
O18B O 0.3426(9) 0.5487(6) 0.3115(3) 0.0564(16) Uani 0.254(9) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.512(4) . ?
C2 N1 1.337(3) . ?
C2 O1 1.227(3) . ?
C3 H3A 1.0000 . ?
C3 C4 1.522(3) . ?
C3 C7 1.528(3) . ?
C3 N1 1.455(3) . ?
C4 H4 1.0000 . ?
C4 O2 1.434(3) . ?
C4 O3 1.384(3) . ?
C5 C6 1.497(4) . ?
C5 C9 1.494(3) . ?
C5 C10 1.488(4) . ?
C5 O2 1.406(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.529(3) . ?
C6 O4 1.443(3) . ?
C7 H7 1.0000 . ?
C7 O6 1.428(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O3 1.421(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(3) . ?
C11 O4 1.352(3) . ?
C11 O5 1.195(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.505(4) . ?
C12 C14 1.528(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.507(4) . ?
C15 O6 1.412(3) . ?
C16 C17 1.391(5) . ?
C16 C21 1.366(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
N1 H1 0.85(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.499(4) . ?
C23 N2 1.336(3) . ?
C23 O7 1.226(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.526(3) . ?
C24 C28 1.530(4) . ?
C24 N2 1.443(3) . ?
C25 H25 1.0000 . ?
C25 O8 1.436(3) . ?
C25 O9 1.375(3) . ?
C26 C27 1.505(4) . ?
C26 C30 1.503(4) . ?
C26 C31 1.485(4) . ?
C26 O8 1.410(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.520(4) . ?
C27 O10 1.441(3) . ?
C28 H28 1.0000 . ?
C28 O12 1.418(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O9 1.418(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.496(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33A 1.554(6) . ?
C32 C33B 1.554(6) . ?
C32 O10 1.322(4) . ?
C32 O11 1.206(5) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.509(6) . ?
C33A C35A 1.520(6) . ?
C33B H33B 1.0000 . ?
C33B C34B 1.521(6) . ?
C33B C35B 1.526(7) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.498(4) . ?
C36 O12 1.418(3) . ?
C37 C38 1.385(4) . ?
C37 C42 1.375(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(4) . ?
C42 H42 0.9500 . ?
N2 H2 0.85(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.508(4) . ?
C44 N3 1.340(3) . ?
C44 O13 1.229(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.518(4) . ?
C45 C49 1.525(4) . ?
C45 N3 1.448(3) . ?
C46 H46 1.0000 . ?
C46 O14 1.428(3) . ?
C46 O15 1.387(3) . ?
C47 C48 1.504(4) . ?
C47 C51 1.494(4) . ?
C47 C52 1.490(4) . ?
C47 O14 1.409(3) . ?
C48 H48 1.0000 . ?
C48 C49 1.529(4) . ?
C48 O17 1.447(3) . ?
C49 H49 1.0000 . ?
C49 O16 1.419(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 O15 1.421(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.514(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54 1.530(6) . ?
C53A O16 1.412(5) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54 1.530(7) . ?
C53B O16 1.413(6) . ?
C54 C55 1.375(5) . ?
C54 C59 1.374(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.368(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.372(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.501(4) . ?
C60 O17 1.326(3) . ?
C60 O18A 1.251(5) . ?
C60 O18B 1.182(7) . ?
C61 H61 1.0000 . ?
C61 C62 1.517(4) . ?
C61 C63 1.528(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N3 H3 0.78(3) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 115.7(2) . . ?
O1 C2 C1 121.5(2) . . ?
O1 C2 N1 122.8(3) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 C7 110.16(18) . . ?
C7 C3 H3A 108.8 . . ?
N1 C3 H3A 108.8 . . ?
N1 C3 C4 109.82(19) . . ?
N1 C3 C7 110.4(2) . . ?
C3 C4 H4 110.3 . . ?
O2 C4 C3 109.59(18) . . ?
O2 C4 H4 110.3 . . ?
O3 C4 C3 108.78(18) . . ?
O3 C4 H4 110.3 . . ?
O3 C4 O2 107.53(18) . . ?
C9 C5 C6 118.4(2) . . ?
C10 C5 C6 121.0(2) . . ?
C10 C5 C9 60.7(2) . . ?
O2 C5 C6 113.55(19) . . ?
O2 C5 C9 118.6(2) . . ?
O2 C5 C10 115.0(2) . . ?
C5 C6 H6 109.2 . . ?
C5 C6 C7 110.78(19) . . ?
C7 C6 H6 109.2 . . ?
O4 C6 C5 107.82(19) . . ?
O4 C6 H6 109.2 . . ?
O4 C6 C7 110.50(19) . . ?
C3 C7 C6 111.63(19) . . ?
C3 C7 H7 110.0 . . ?
C6 C7 H7 110.0 . . ?
O6 C7 C3 107.33(18) . . ?
O6 C7 C6 107.70(18) . . ?
O6 C7 H7 110.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
C5 C9 H9A 117.8 . . ?
C5 C9 H9B 117.8 . . ?
C5 C9 C10 59.47(19) . . ?
H9A C9 H9B 115.0 . . ?
C10 C9 H9A 117.8 . . ?
C10 C9 H9B 117.8 . . ?
C5 C10 C9 59.87(18) . . ?
C5 C10 H10A 117.8 . . ?
C5 C10 H10B 117.8 . . ?
C9 C10 H10A 117.8 . . ?
C9 C10 H10B 117.8 . . ?
H10A C10 H10B 114.9 . . ?
O4 C11 C12 111.5(2) . . ?
O5 C11 C12 126.2(2) . . ?
O5 C11 O4 122.2(2) . . ?
C11 C12 H12 108.0 . . ?
C11 C12 C13 112.6(2) . . ?
C11 C12 C14 107.4(2) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 112.5(3) . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
O6 C15 H15A 110.2 . . ?
O6 C15 H15B 110.2 . . ?
O6 C15 C16 107.4(2) . . ?
C17 C16 C15 120.6(3) . . ?
C21 C16 C15 120.5(3) . . ?
C21 C16 C17 118.9(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.6(3) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C2 N1 C3 122.7(2) . . ?
C2 N1 H1 122(2) . . ?
C3 N1 H1 115(2) . . ?
C5 O2 C4 111.68(17) . . ?
C4 O3 C8 113.25(19) . . ?
C11 O4 C6 116.28(19) . . ?
C15 O6 C7 114.46(19) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
N2 C23 C22 115.7(2) . . ?
O7 C23 C22 121.5(2) . . ?
O7 C23 N2 122.7(3) . . ?
C25 C24 H24 108.4 . . ?
C25 C24 C28 111.1(2) . . ?
C28 C24 H24 108.4 . . ?
N2 C24 H24 108.4 . . ?
N2 C24 C25 109.6(2) . . ?
N2 C24 C28 111.0(2) . . ?
C24 C25 H25 110.4 . . ?
O8 C25 C24 109.5(2) . . ?
O8 C25 H25 110.4 . . ?
O9 C25 C24 108.2(2) . . ?
O9 C25 H25 110.4 . . ?
O9 C25 O8 108.0(2) . . ?
C30 C26 C27 120.3(3) . . ?
C31 C26 C27 122.1(3) . . ?
C31 C26 C30 60.1(3) . . ?
O8 C26 C27 112.4(2) . . ?
O8 C26 C30 117.2(3) . . ?
O8 C26 C31 115.5(3) . . ?
C26 C27 H27 110.8 . . ?
C26 C27 C28 109.8(2) . . ?
C28 C27 H27 110.8 . . ?
O10 C27 C26 108.3(2) . . ?
O10 C27 H27 110.8 . . ?
O10 C27 C28 106.1(2) . . ?
C24 C28 H28 109.8 . . ?
C27 C28 C24 110.8(2) . . ?
C27 C28 H28 109.8 . . ?
O12 C28 C24 108.7(2) . . ?
O12 C28 C27 107.7(2) . . ?
O12 C28 H28 109.8 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
C26 C30 H30A 117.8 . . ?
C26 C30 H30B 117.8 . . ?
H30A C30 H30B 115.0 . . ?
C31 C30 C26 59.4(2) . . ?
C31 C30 H30A 117.8 . . ?
C31 C30 H30B 117.8 . . ?
C26 C31 C30 60.5(2) . . ?
C26 C31 H31A 117.7 . . ?
C26 C31 H31B 117.7 . . ?
C30 C31 H31A 117.7 . . ?
C30 C31 H31B 117.7 . . ?
H31A C31 H31B 114.8 . . ?
O10 C32 C33A 102.0(3) . . ?
O10 C32 C33B 120.2(4) . . ?
O11 C32 C33A 134.2(4) . . ?
O11 C32 C33B 113.6(4) . . ?
O11 C32 O10 123.3(3) . . ?
C32 C33A H33A 109.5 . . ?
C34A C33A C32 106.6(5) . . ?
C34A C33A H33A 109.5 . . ?
C34A C33A C35A 112.1(6) . . ?
C35A C33A C32 109.6(5) . . ?
C35A C33A H33A 109.5 . . ?
C32 C33B H33B 109.8 . . ?
C34B C33B C32 106.2(4) . . ?
C34B C33B H33B 109.8 . . ?
C34B C33B C35B 111.6(7) . . ?
C35B C33B C32 109.7(5) . . ?
C35B C33B H33B 109.8 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O12 C36 H36A 110.1 . . ?
O12 C36 H36B 110.1 . . ?
O12 C36 C37 107.9(2) . . ?
C38 C37 C36 120.7(3) . . ?
C42 C37 C36 120.9(3) . . ?
C42 C37 C38 118.4(3) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 120.9(3) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C23 N2 C24 122.6(2) . . ?
C23 N2 H2 121(3) . . ?
C24 N2 H2 116(2) . . ?
C26 O8 C25 111.6(2) . . ?
C25 O9 C29 113.2(2) . . ?
C32 O10 C27 119.1(3) . . ?
C28 O12 C36 115.1(2) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N3 C44 C43 115.8(2) . . ?
O13 C44 C43 121.5(2) . . ?
O13 C44 N3 122.7(3) . . ?
C46 C45 H45 108.5 . . ?
C46 C45 C49 110.15(19) . . ?
C49 C45 H45 108.5 . . ?
N3 C45 H45 108.5 . . ?
N3 C45 C46 110.4(2) . . ?
N3 C45 C49 110.7(2) . . ?
C45 C46 H46 110.5 . . ?
O14 C46 C45 109.1(2) . . ?
O14 C46 H46 110.5 . . ?
O15 C46 C45 108.2(2) . . ?
O15 C46 H46 110.5 . . ?
O15 C46 O14 107.8(2) . . ?
C51 C47 C48 119.3(3) . . ?
C52 C47 C48 121.0(3) . . ?
C52 C47 C51 61.0(2) . . ?
O14 C47 C48 113.1(2) . . ?
O14 C47 C51 118.4(2) . . ?
O14 C47 C52 114.6(3) . . ?
C47 C48 H48 110.4 . . ?
C47 C48 C49 110.0(2) . . ?
C49 C48 H48 110.4 . . ?
O17 C48 C47 109.8(2) . . ?
O17 C48 H48 110.4 . . ?
O17 C48 C49 105.8(2) . . ?
C45 C49 C48 110.6(2) . . ?
C45 C49 H49 110.1 . . ?
C48 C49 H49 110.1 . . ?
O16 C49 C45 108.06(19) . . ?
O16 C49 C48 107.9(2) . . ?
O16 C49 H49 110.1 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O15 C50 H50A 109.5 . . ?
O15 C50 H50B 109.5 . . ?
O15 C50 H50C 109.5 . . ?
C47 C51 H51A 117.8 . . ?
C47 C51 H51B 117.8 . . ?
C47 C51 C52 59.36(19) . . ?
H51A C51 H51B 115.0 . . ?
C52 C51 H51A 117.8 . . ?
C52 C51 H51B 117.8 . . ?
C47 C52 C51 59.66(19) . . ?
C47 C52 H52A 117.8 . . ?
C47 C52 H52B 117.8 . . ?
C51 C52 H52A 117.8 . . ?
C51 C52 H52B 117.8 . . ?
H52A C52 H52B 114.9 . . ?
H53A C53A H53B 108.6 . . ?
C54 C53A H53A 110.4 . . ?
C54 C53A H53B 110.4 . . ?
O16 C53A H53A 110.4 . . ?
O16 C53A H53B 110.4 . . ?
O16 C53A C54 106.8(3) . . ?
H53C C53B H53D 108.6 . . ?
C54 C53B H53C 110.4 . . ?
C54 C53B H53D 110.4 . . ?
O16 C53B H53C 110.4 . . ?
O16 C53B H53D 110.4 . . ?
O16 C53B C54 106.7(4) . . ?
C55 C54 C53A 114.0(7) . . ?
C55 C54 C53B 132.3(10) . . ?
C59 C54 C53A 127.2(7) . . ?
C59 C54 C53B 108.7(10) . . ?
C59 C54 C55 118.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(3) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.4(3) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C54 C59 C58 120.7(3) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
O17 C60 C61 111.6(3) . . ?
O18A C60 C61 124.8(3) . . ?
O18A C60 O17 122.9(3) . . ?
O18B C60 C61 125.4(5) . . ?
O18B C60 O17 112.7(6) . . ?
C60 C61 H61 108.7 . . ?
C60 C61 C62 110.8(3) . . ?
C60 C61 C63 108.8(2) . . ?
C62 C61 H61 108.7 . . ?
C62 C61 C63 110.9(3) . . ?
C63 C61 H61 108.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C44 N3 C45 121.8(2) . . ?
C44 N3 H3 120(2) . . ?
C45 N3 H3 118(2) . . ?
C47 O14 C46 112.19(19) . . ?
C46 O15 C50 113.1(2) . . ?
C53A O16 C49 113.0(3) . . ?
C53B O16 C49 116.0(4) . . ?
C60 O17 C48 118.0(2) . . ?

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
C1 C2 N1 C3 -178.0(3) . . . . ?
C3 C4 O2 C5 63.0(2) . . . . ?
C3 C4 O3 C8 -163.3(2) . . . . ?
C3 C7 O6 C15 -145.9(3) . . . . ?
C4 C3 C7 C6 50.2(2) . . . . ?
C4 C3 C7 O6 -67.6(2) . . . . ?
C4 C3 N1 C2 -142.0(2) . . . . ?
C5 C6 C7 C3 -46.6(2) . . . . ?
C5 C6 C7 O6 71.0(2) . . . . ?
C5 C6 O4 C11 -146.7(2) . . . . ?
C6 C5 C9 C10 -111.6(3) . . . . ?
C6 C5 C10 C9 107.4(3) . . . . ?
C6 C5 O2 C4 -61.0(2) . . . . ?
C6 C7 O6 C15 93.7(3) . . . . ?
C7 C3 C4 O2 -57.5(2) . . . . ?
C7 C3 C4 O3 -174.76(17) . . . . ?
C7 C3 N1 C2 96.3(3) . . . . ?
C7 C6 O4 C11 92.2(2) . . . . ?
C9 C5 C6 C7 -94.1(3) . . . . ?
C9 C5 C6 O4 144.8(2) . . . . ?
C9 C5 O2 C4 84.9(3) . . . . ?
C10 C5 C6 C7 -165.2(2) . . . . ?
C10 C5 C6 O4 73.8(3) . . . . ?
C10 C5 O2 C4 153.6(2) . . . . ?
C12 C11 O4 C6 167.2(2) . . . . ?
C15 C16 C17 C18 177.0(3) . . . . ?
C15 C16 C21 C20 -178.3(4) . . . . ?
C16 C15 O6 C7 -168.0(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C16 C21 C20 0.1(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 -1.9(7) . . . . ?
C19 C20 C21 C16 1.6(7) . . . . ?
C21 C16 C17 C18 -1.4(5) . . . . ?
N1 C3 C4 O2 -179.24(17) . . . . ?
N1 C3 C4 O3 63.5(2) . . . . ?
N1 C3 C7 C6 171.63(17) . . . . ?
N1 C3 C7 O6 53.8(2) . . . . ?
O1 C2 N1 C3 0.4(5) . . . . ?
O2 C4 O3 C8 78.1(3) . . . . ?
O2 C5 C6 C7 51.8(3) . . . . ?
O2 C5 C6 O4 -69.2(2) . . . . ?
O2 C5 C9 C10 104.2(3) . . . . ?
O2 C5 C10 C9 -110.1(2) . . . . ?
O3 C4 O2 C5 -178.92(18) . . . . ?
O4 C6 C7 C3 72.9(2) . . . . ?
O4 C6 C7 O6 -169.56(18) . . . . ?
O4 C11 C12 C13 52.8(3) . . . . ?
O4 C11 C12 C14 -71.6(3) . . . . ?
O5 C11 C12 C13 -129.7(3) . . . . ?
O5 C11 C12 C14 105.9(3) . . . . ?
O5 C11 O4 C6 -10.4(3) . . . . ?
O6 C15 C16 C17 -64.0(4) . . . . ?
O6 C15 C16 C21 114.4(4) . . . . ?
C22 C23 N2 C24 -179.7(3) . . . . ?
C24 C25 O8 C26 61.7(3) . . . . ?
C24 C25 O9 C29 -168.8(3) . . . . ?
C24 C28 O12 C36 -130.6(3) . . . . ?
C25 C24 C28 C27 50.8(3) . . . . ?
C25 C24 C28 O12 -67.4(3) . . . . ?
C25 C24 N2 C23 -135.1(3) . . . . ?
C26 C27 C28 C24 -49.8(3) . . . . ?
C26 C27 C28 O12 69.1(3) . . . . ?
C26 C27 O10 C32 -93.0(3) . . . . ?
C27 C26 C30 C31 -112.0(4) . . . . ?
C27 C26 C31 C30 109.0(3) . . . . ?
C27 C26 O8 C25 -63.1(3) . . . . ?
C27 C28 O12 C36 109.2(3) . . . . ?
C28 C24 C25 O8 -55.6(2) . . . . ?
C28 C24 C25 O9 -173.1(2) . . . . ?
C28 C24 N2 C23 101.8(3) . . . . ?
C28 C27 O10 C32 149.1(3) . . . . ?
C30 C26 C27 C28 -88.3(3) . . . . ?
C30 C26 C27 O10 156.2(3) . . . . ?
C30 C26 O8 C25 82.5(3) . . . . ?
C31 C26 C27 C28 -159.9(3) . . . . ?
C31 C26 C27 O10 84.6(4) . . . . ?
C31 C26 O8 C25 150.4(3) . . . . ?
C33A C32 O10 C27 174.4(3) . . . . ?
C33B C32 O10 C27 147.1(5) . . . . ?
C36 C37 C38 C39 -176.5(3) . . . . ?
C36 C37 C42 C41 176.0(3) . . . . ?
C37 C36 O12 C28 -169.6(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C37 C42 C41 -2.2(5) . . . . ?
C38 C39 C40 C41 -1.0(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C37 1.1(5) . . . . ?
C42 C37 C38 C39 1.8(4) . . . . ?
N2 C24 C25 O8 -178.65(18) . . . . ?
N2 C24 C25 O9 63.8(2) . . . . ?
N2 C24 C28 C27 173.06(19) . . . . ?
N2 C24 C28 O12 54.8(3) . . . . ?
O7 C23 N2 C24 -1.3(4) . . . . ?
O8 C25 O9 C29 72.8(3) . . . . ?
O8 C26 C27 C28 56.1(3) . . . . ?
O8 C26 C27 O10 -59.4(3) . . . . ?
O8 C26 C30 C31 105.2(3) . . . . ?
O8 C26 C31 C30 -108.1(3) . . . . ?
O9 C25 O8 C26 179.3(2) . . . . ?
O10 C27 C28 C24 67.1(3) . . . . ?
O10 C27 C28 O12 -174.1(2) . . . . ?
O10 C32 C33A C34A 168.2(6) . . . . ?
O10 C32 C33A C35A -70.3(6) . . . . ?
O10 C32 C33B C34B 31.0(8) . . . . ?
O10 C32 C33B C35B -89.7(6) . . . . ?
O11 C32 C33A C34A -3.7(9) . . . . ?
O11 C32 C33A C35A 117.8(6) . . . . ?
O11 C32 C33B C34B -167.5(6) . . . . ?
O11 C32 C33B C35B 71.8(7) . . . . ?
O11 C32 O10 C27 -12.5(6) . . . . ?
O12 C36 C37 C38 101.8(4) . . . . ?
O12 C36 C37 C42 -76.5(4) . . . . ?
C43 C44 N3 C45 -178.9(3) . . . . ?
C45 C46 O14 C47 62.4(2) . . . . ?
C45 C46 O15 C50 -164.1(3) . . . . ?
C45 C49 O16 C53A -151.7(9) . . . . ?
C45 C49 O16 C53B -128.4(11) . . . . ?
C46 C45 C49 C48 53.1(2) . . . . ?
C46 C45 C49 O16 -64.8(2) . . . . ?
C46 C45 N3 C44 -145.6(3) . . . . ?
C47 C48 C49 C45 -49.3(3) . . . . ?
C47 C48 C49 O16 68.7(3) . . . . ?
C47 C48 O17 C60 -98.5(3) . . . . ?
C48 C47 C51 C52 -111.4(3) . . . . ?
C48 C47 C52 C51 108.6(3) . . . . ?
C48 C47 O14 C46 -60.8(3) . . . . ?
C48 C49 O16 C53A 88.7(9) . . . . ?
C48 C49 O16 C53B 111.9(11) . . . . ?
C49 C45 C46 O14 -58.5(2) . . . . ?
C49 C45 C46 O15 -175.50(19) . . . . ?
C49 C45 N3 C44 92.2(3) . . . . ?
C49 C48 O17 C60 142.9(3) . . . . ?
C51 C47 C48 C49 -93.4(3) . . . . ?
C51 C47 C48 O17 150.6(2) . . . . ?
C51 C47 O14 C46 86.0(3) . . . . ?
C52 C47 C48 C49 -165.2(3) . . . . ?
C52 C47 C48 O17 78.8(3) . . . . ?
C52 C47 O14 C46 155.0(2) . . . . ?
C53A C54 C55 C56 -177.3(6) . . . . ?
C53A C54 C59 C58 176.6(6) . . . . ?
C53B C54 C55 C56 173.9(5) . . . . ?
C53B C54 C59 C58 -175.7(4) . . . . ?
C54 C53A O16 C49 179.2(7) . . . . ?
C54 C53B O16 C49 -163.0(9) . . . . ?
C54 C55 C56 C57 -0.1(6) . . . . ?
C55 C54 C59 C58 -0.6(5) . . . . ?
C55 C56 C57 C58 0.3(6) . . . . ?
C56 C57 C58 C59 -0.7(5) . . . . ?
C57 C58 C59 C54 0.8(5) . . . . ?
C59 C54 C55 C56 0.2(5) . . . . ?
C61 C60 O17 C48 165.5(2) . . . . ?
N3 C45 C46 O14 178.97(19) . . . . ?
N3 C45 C46 O15 61.9(3) . . . . ?
N3 C45 C49 C48 175.46(18) . . . . ?
N3 C45 C49 O16 57.6(2) . . . . ?
O13 C44 N3 C45 0.9(5) . . . . ?
O14 C46 O15 C50 78.0(3) . . . . ?
O14 C47 C48 C49 53.1(3) . . . . ?
O14 C47 C48 O17 -63.0(3) . . . . ?
O14 C47 C51 C52 104.0(3) . . . . ?
O14 C47 C52 C51 -110.2(3) . . . . ?
O15 C46 O14 C47 179.6(2) . . . . ?
O16 C53A C54 C55 123.9(10) . . . . ?
O16 C53A C54 C59 -53.4(15) . . . . ?
O16 C53B C54 C55 100.0(13) . . . . ?
O16 C53B C54 C59 -85.9(14) . . . . ?
O17 C48 C49 C45 69.2(3) . . . . ?
O17 C48 C49 O16 -172.8(2) . . . . ?
O17 C60 C61 C62 176.3(3) . . . . ?
O17 C60 C61 C63 -61.5(4) . . . . ?
O18A C60 C61 C62 -12.5(5) . . . . ?
O18A C60 C61 C63 109.7(4) . . . . ?
O18A C60 O17 C48 -5.9(5) . . . . ?
O18B C60 C61 C62 34.0(10) . . . . ?
O18B C60 C61 C63 156.2(9) . . . . ?
O18B C60 O17 C48 -47.2(8) . . . . ?

