# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_n200728a
_database_code_depnum_ccdc_archive 'CCDC 2033127'
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H31 N O5'
_chemical_formula_weight         545.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0610(7)
_cell_length_b                   12.6713(7)
_cell_length_c                   16.0933(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.8880(10)
_cell_angle_gamma                90
_cell_volume                     2867.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5200
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      23.76

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   0.982
_exptl_transmission_factor_max   0.985
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18371
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5946
_reflns_number_gt                4032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1253P)²+0.5020P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5946
_refine_ls_number_parameters     384
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.1994
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.21422(13) 0.16059(15) 0.18783(11) 0.0663(5) Uani 1 1 d . . . . .
O1 O 0.22594(18) 0.3911(2) 0.16284(14) 0.1365(11) Uani 1 1 d D . . . .
C12 C 0.3123(3) 0.4005(4) 0.2148(2) 0.1447(18) Uani 0.530(5) 1 d D . P A 1
H12A H 0.3694 0.3974 0.1818 0.174 Uiso 0.530(5) 1 calc R U P A 1
H12B H 0.3151 0.3463 0.2574 0.174 Uiso 0.530(5) 1 calc R U P A 1
C35 C 0.2981(6) 0.5093(7) 0.2521(6) 0.161(3) Uani 0.530(5) 1 d D . P A 1
H35A H 0.2915 0.5602 0.2082 0.242 Uiso 0.530(5) 1 d R U P A 1
H35B H 0.3519 0.5272 0.2867 0.242 Uiso 0.530(5) 1 d R U P A 1
H35C H 0.2416 0.5093 0.2848 0.242 Uiso 0.530(5) 1 d R U P A 1
C12' C 0.3123(3) 0.4005(4) 0.2148(2) 0.1447(18) Uani 0.470(5) 1 d D . P A 2
H12C H 0.2996 0.4421 0.2640 0.174 Uiso 0.470(5) 1 calc R U P A 2
H12D H 0.3345 0.3313 0.2321 0.174 Uiso 0.470(5) 1 calc R U P A 2
C35' C 0.3835(6) 0.4525(9) 0.1641(6) 0.161(3) Uani 0.470(5) 1 d D . P A 2
H35D H 0.3893 0.4141 0.1130 0.242 Uiso 0.470(5) 1 d R U P A 2
H35E H 0.4438 0.4532 0.1929 0.242 Uiso 0.470(5) 1 d R U P A 2
H35F H 0.3641 0.5236 0.1522 0.242 Uiso 0.470(5) 1 d R U P A 2
O2 O 0.15640(15) 0.2924(2) 0.25362(13) 0.1186(8) Uani 1 1 d . . . . .
O3 O -0.22981(13) 0.33959(13) 0.17216(11) 0.0834(5) Uani 1 1 d . . . . .
O4 O -0.63903(16) 0.05480(17) 0.05981(15) 0.1121(7) Uani 1 1 d . . . . .
O5 O 0.4308(2) 0.3474(5) -0.1201(2) 0.217(2) Uani 1 1 d D . . . .
C1 C -0.09266(14) 0.28478(14) 0.02859(11) 0.0513(5) Uani 1 1 d . . . . .
C2 C -0.17404(16) 0.27573(17) -0.02023(13) 0.0616(5) Uani 1 1 d . . . . .
H2 H -0.2293 0.2487 0.0026 0.074 Uiso 1 1 calc R U . . .
C3 C -0.17403(18) 0.30658(19) -0.10299(14) 0.0705(6) Uani 1 1 d . . . . .
H3 H -0.2290 0.2999 -0.1354 0.085 Uiso 1 1 calc R U . . .
C4 C -0.09265(18) 0.34702(19) -0.13698(14) 0.0698(6) Uani 1 1 d . . . . .
H4 H -0.0928 0.3689 -0.1921 0.084 Uiso 1 1 calc R U . . .
C5 C -0.01103(16) 0.35500(17) -0.08916(12) 0.0616(5) Uani 1 1 d . . . . .
H5 H 0.0440 0.3814 -0.1128 0.074 Uiso 1 1 calc R U . . .
C6 C -0.00908(15) 0.32420(15) -0.00576(11) 0.0522(5) Uani 1 1 d . . . . .
C7 C 0.07997(15) 0.33238(14) 0.04494(12) 0.0548(5) Uani 1 1 d . . . . .
C8 C 0.07409(16) 0.32696(16) 0.12790(12) 0.0606(5) Uani 1 1 d . . . . .
C9 C -0.02029(17) 0.31517(18) 0.16876(13) 0.0660(6) Uani 1 1 d . . . . .
H9A H -0.0477 0.3846 0.1768 0.079 Uiso 1 1 calc R U . . .
H9B H -0.0107 0.2834 0.2231 0.079 Uiso 1 1 calc R U . . .
C10 C -0.09038(15) 0.24737(15) 0.11823(11) 0.0557(5) Uani 1 1 d . . . . .
C11 C 0.15605(18) 0.3335(2) 0.18730(14) 0.0707(6) Uani 1 1 d . . . . .
C13 C 0.17151(15) 0.34070(17) 0.00007(13) 0.0592(5) Uani 1 1 d . . . . .
C14 C 0.22064(18) 0.2506(2) -0.02016(17) 0.0832(7) Uani 1 1 d . . . . .
H14 H 0.1948 0.1852 -0.0072 0.100 Uiso 1 1 calc R U . . .
C15 C 0.3059(2) 0.2548(3) -0.0586(2) 0.1107(11) Uani 1 1 d D . . . .
H15 H 0.3378 0.1928 -0.0716 0.133 Uiso 1 1 calc R U . . .
C16 C 0.3449(2) 0.3509(4) -0.0783(2) 0.1112(13) Uani 1 1 d D . . . .
C17 C 0.2966(2) 0.4417(3) -0.06197(18) 0.1029(11) Uani 1 1 d D . . . .
H17 H 0.3215 0.5067 -0.0773 0.123 Uiso 1 1 calc R U . . .
C18 C 0.2100(2) 0.4362(2) -0.02220(15) 0.0806(7) Uani 1 1 d . . . . .
H18 H 0.1773 0.4981 -0.0104 0.097 Uiso 1 1 calc R U . . .
C19 C 0.4882(5) 0.4219(8) -0.1339(5) 0.185(5) Uani 0.659(10) 1 d D . P B 1
H19A H 0.4594 0.4697 -0.1731 0.277 Uiso 0.659(10) 1 d R U P B 1
H19B H 0.5457 0.3939 -0.1566 0.277 Uiso 0.659(10) 1 d R U P B 1
H19C H 0.5028 0.4588 -0.0832 0.277 Uiso 0.659(10) 1 d R U P B 1
C19' C 0.5103(8) 0.3070(11) -0.0928(8) 0.162(8) Uani 0.341(10) 1 d D . P B 2
H19D H 0.5472 0.3613 -0.0659 0.243 Uiso 0.341(10) 1 d R U P B 2
H19E H 0.5448 0.2796 -0.1391 0.243 Uiso 0.341(10) 1 d R U P B 2
H19F H 0.4985 0.2512 -0.0540 0.243 Uiso 0.341(10) 1 d R U P B 2
C20 C -0.18672(17) 0.25764(18) 0.16088(12) 0.0628(5) Uani 1 1 d . . . . .
C21 C -0.07232(15) 0.12965(16) 0.12559(11) 0.0556(5) Uani 1 1 d . . . . .
C22 C 0.00164(17) 0.06761(17) 0.09855(13) 0.0642(5) Uani 1 1 d . . . . .
H22 H 0.0517 0.0974 0.0696 0.077 Uiso 1 1 calc R U . . .
C23 C 0.00033(19) -0.04004(19) 0.11511(14) 0.0740(7) Uani 1 1 d . . . . .
H23 H 0.0499 -0.0825 0.0973 0.089 Uiso 1 1 calc R U . . .
C24 C -0.0728(2) -0.0835(2) 0.15711(15) 0.0806(7) Uani 1 1 d . . . . .
H24 H -0.0719 -0.1556 0.1680 0.097 Uiso 1 1 calc R U . . .
C25 C -0.1489(2) -0.0234(2) 0.18431(15) 0.0772(7) Uani 1 1 d . . . . .
H25 H -0.1991 -0.0538 0.2127 0.093 Uiso 1 1 calc R U . . .
C26 C -0.14670(16) 0.08297(17) 0.16736(12) 0.0612(5) Uani 1 1 d . . . . .
C27 C -0.29849(18) 0.1436(2) 0.23790(14) 0.0771(7) Uani 1 1 d . . . . .
H27A H -0.3101 0.2067 0.2703 0.092 Uiso 1 1 calc R U . . .
H27B H -0.2856 0.0864 0.2766 0.092 Uiso 1 1 calc R U . . .
C28 C -0.38701(17) 0.11759(19) 0.18873(12) 0.0672(6) Uani 1 1 d . . . . .
C29 C -0.4176(2) 0.0155(2) 0.17877(16) 0.0820(7) Uani 1 1 d . . . . .
H29 H -0.3813 -0.0387 0.2017 0.098 Uiso 1 1 calc R U . . .
C30 C -0.5007(2) -0.0099(2) 0.13583(17) 0.0851(8) Uani 1 1 d . . . . .
H30 H -0.5193 -0.0800 0.1301 0.102 Uiso 1 1 calc R U . . .
C31 C -0.5549(2) 0.0689(2) 0.10204(16) 0.0806(7) Uani 1 1 d . . . . .
C32 C -0.5251(2) 0.1727(2) 0.1110(2) 0.0993(9) Uani 1 1 d . . . . .
H32 H -0.5613 0.2268 0.0878 0.119 Uiso 1 1 calc R U . . .
C33 C -0.4429(2) 0.1961(2) 0.15377(18) 0.0879(8) Uani 1 1 d . . . . .
H33 H -0.4242 0.2662 0.1594 0.106 Uiso 1 1 calc R U . . .
C34 C -0.6710(3) -0.0492(3) 0.0434(2) 0.1136(11) Uani 1 1 d . . . . .
H34A H -0.6241 -0.0859 0.0117 0.170 Uiso 1 1 d R U . . .
H34B H -0.7297 -0.0465 0.0123 0.170 Uiso 1 1 d R U . . .
H34C H -0.6808 -0.0857 0.0948 0.170 Uiso 1 1 d R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C20 1.362(3) . ?
N1 C26 1.410(3) . ?
N1 C27 1.459(3) . ?
O1 C11 1.290(3) . ?
O1 C12 1.469(3) . ?
C12 C35 1.517(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
O2 C11 1.188(3) . ?
O3 C20 1.217(3) . ?
O4 C31 1.367(3) . ?
O4 C34 1.416(4) . ?
O5 C19 1.264(7) . ?
O5 C19' 1.300(9) . ?
O5 C16 1.393(4) . ?
C1 C2 1.383(3) . ?
C1 C6 1.399(3) . ?
C1 C10 1.518(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.488(3) . ?
C7 C8 1.341(3) . ?
C7 C13 1.489(3) . ?
C8 C11 1.488(3) . ?
C8 C9 1.498(3) . ?
C9 C10 1.532(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C21 1.517(3) . ?
C10 C20 1.534(3) . ?
C13 C18 1.375(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.359(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(5) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C21 C22 1.379(3) . ?
C21 C26 1.385(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(3) . ?
C25 H25 0.9300 . ?
C27 C28 1.501(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.372(3) . ?
C28 C33 1.382(4) . ?
C29 C30 1.386(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(4) . ?
C32 C33 1.369(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C20 N1 C26 111.10(18) . . ?
C20 N1 C27 123.12(19) . . ?
C26 N1 C27 125.55(19) . . ?
C11 O1 C12 120.0(2) . . ?
O1 C12 C35 100.7(5) . . ?
O1 C12 H12A 111.6 . . ?
C35 C12 H12A 111.6 . . ?
O1 C12 H12B 111.6 . . ?
C35 C12 H12B 111.6 . . ?
H12A C12 H12B 109.4 . . ?
C12 C35 H35A 109.4 . . ?
C12 C35 H35B 109.6 . . ?
H35A C35 H35B 109.5 . . ?
C12 C35 H35C 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C31 O4 C34 119.0(3) . . ?
C19 O5 C16 128.5(7) . . ?
C19' O5 C16 126.7(6) . . ?
C2 C1 C6 119.87(18) . . ?
C2 C1 C10 121.27(19) . . ?
C6 C1 C10 118.78(17) . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.37(18) . . ?
C5 C6 C7 120.73(19) . . ?
C1 C6 C7 120.89(17) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C13 123.62(19) . . ?
C6 C7 C13 117.74(17) . . ?
C7 C8 C11 125.3(2) . . ?
C7 C8 C9 120.74(19) . . ?
C11 C8 C9 113.97(18) . . ?
C8 C9 C10 112.96(16) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C21 C10 C1 112.47(15) . . ?
C21 C10 C9 113.85(17) . . ?
C1 C10 C9 109.47(17) . . ?
C21 C10 C20 101.32(17) . . ?
C1 C10 C20 113.14(17) . . ?
C9 C10 C20 106.28(16) . . ?
O2 C11 O1 122.0(2) . . ?
O2 C11 C8 123.0(2) . . ?
O1 C11 C8 114.9(2) . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 C7 122.4(2) . . ?
C14 C13 C7 119.80(19) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 O5 123.9(4) . . ?
C15 C16 O5 115.8(4) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 121.1(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
O5 C19 H19A 108.9 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 110.0 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C19' H19D 109.0 . . ?
O5 C19' H19E 108.7 . . ?
H19D C19' H19E 109.5 . . ?
O5 C19' H19F 110.6 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
O3 C20 N1 125.3(2) . . ?
O3 C20 C10 125.8(2) . . ?
N1 C20 C10 108.85(17) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 C10 131.4(2) . . ?
C26 C21 C10 109.33(18) . . ?
C21 C22 C23 119.1(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 117.1(2) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C21 122.3(2) . . ?
C25 C26 N1 128.3(2) . . ?
C21 C26 N1 109.39(19) . . ?
N1 C27 C28 114.52(18) . . ?
N1 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N1 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C33 117.1(2) . . ?
C29 C28 C27 121.6(2) . . ?
C33 C28 C27 121.2(2) . . ?
C28 C29 C30 122.6(2) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 O4 125.2(3) . . ?
C30 C31 C32 119.1(3) . . ?
O4 C31 C32 115.7(2) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C28 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
O4 C34 H34A 109.3 . . ?
O4 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.7 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 O1 C12 C35 -103.2(5) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C10 C1 C2 C3 -177.55(18) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 179.43(19) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C10 C1 C6 C5 177.79(17) . . . . ?
C2 C1 C6 C7 -178.57(17) . . . . ?
C10 C1 C6 C7 -1.7(3) . . . . ?
C5 C6 C7 C8 164.00(19) . . . . ?
C1 C6 C7 C8 -16.5(3) . . . . ?
C5 C6 C7 C13 -19.0(3) . . . . ?
C1 C6 C7 C13 160.44(18) . . . . ?
C6 C7 C8 C11 179.85(19) . . . . ?
C13 C7 C8 C11 3.1(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C13 C7 C8 C9 -178.01(19) . . . . ?
C7 C8 C9 C10 34.7(3) . . . . ?
C11 C8 C9 C10 -146.23(19) . . . . ?
C2 C1 C10 C21 82.8(2) . . . . ?
C6 C1 C10 C21 -94.1(2) . . . . ?
C2 C1 C10 C9 -149.62(18) . . . . ?
C6 C1 C10 C9 33.6(2) . . . . ?
C2 C1 C10 C20 -31.3(2) . . . . ?
C6 C1 C10 C20 151.87(18) . . . . ?
C8 C9 C10 C21 78.1(2) . . . . ?
C8 C9 C10 C1 -48.7(2) . . . . ?
C8 C9 C10 C20 -171.25(17) . . . . ?
C12 O1 C11 O2 4.8(5) . . . . ?
C12 O1 C11 C8 -177.8(3) . . . . ?
C7 C8 C11 O2 -151.8(3) . . . . ?
C9 C8 C11 O2 29.3(4) . . . . ?
C7 C8 C11 O1 30.9(4) . . . . ?
C9 C8 C11 O1 -148.1(3) . . . . ?
C8 C7 C13 C18 -93.2(3) . . . . ?
C6 C7 C13 C18 90.0(2) . . . . ?
C8 C7 C13 C14 86.6(3) . . . . ?
C6 C7 C13 C14 -90.2(2) . . . . ?
C18 C13 C14 C15 2.0(4) . . . . ?
C7 C13 C14 C15 -177.8(2) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
C14 C15 C16 O5 -177.9(3) . . . . ?
C19 O5 C16 C17 16.5(8) . . . . ?
C19' O5 C16 C17 122.9(10) . . . . ?
C19 O5 C16 C15 -168.1(6) . . . . ?
C19' O5 C16 C15 -61.6(11) . . . . ?
C15 C16 C17 C18 2.7(5) . . . . ?
O5 C16 C17 C18 178.0(3) . . . . ?
C14 C13 C18 C17 -1.5(4) . . . . ?
C7 C13 C18 C17 178.2(2) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C26 N1 C20 O3 -177.7(2) . . . . ?
C27 N1 C20 O3 -2.9(3) . . . . ?
C26 N1 C20 C10 -0.6(2) . . . . ?
C27 N1 C20 C10 174.15(18) . . . . ?
C21 C10 C20 O3 178.0(2) . . . . ?
C1 C10 C20 O3 -61.4(3) . . . . ?
C9 C10 C20 O3 58.8(3) . . . . ?
C21 C10 C20 N1 0.9(2) . . . . ?
C1 C10 C20 N1 121.57(18) . . . . ?
C9 C10 C20 N1 -118.28(19) . . . . ?
C1 C10 C21 C22 57.7(3) . . . . ?
C9 C10 C21 C22 -67.5(3) . . . . ?
C20 C10 C21 C22 178.8(2) . . . . ?
C1 C10 C21 C26 -122.08(18) . . . . ?
C9 C10 C21 C26 112.7(2) . . . . ?
C20 C10 C21 C26 -1.0(2) . . . . ?
C26 C21 C22 C23 -1.0(3) . . . . ?
C10 C21 C22 C23 179.2(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C24 C25 C26 N1 180.0(2) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C10 C21 C26 C25 -179.0(2) . . . . ?
C22 C21 C26 N1 -179.15(18) . . . . ?
C10 C21 C26 N1 0.7(2) . . . . ?
C20 N1 C26 C25 179.6(2) . . . . ?
C27 N1 C26 C25 5.0(4) . . . . ?
C20 N1 C26 C21 -0.1(2) . . . . ?
C27 N1 C26 C21 -174.66(19) . . . . ?
C20 N1 C27 C28 93.0(3) . . . . ?
C26 N1 C27 C28 -93.0(3) . . . . ?
N1 C27 C28 C29 98.4(3) . . . . ?
N1 C27 C28 C33 -83.7(3) . . . . ?
C33 C28 C29 C30 0.0(4) . . . . ?
C27 C28 C29 C30 177.9(2) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 O4 -178.6(3) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C34 O4 C31 C30 -5.0(4) . . . . ?
C34 O4 C31 C32 175.9(3) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
O4 C31 C32 C33 178.6(3) . . . . ?
C31 C32 C33 C28 0.4(5) . . . . ?
C29 C28 C33 C32 -0.1(4) . . . . ?
C27 C28 C33 C32 -178.0(3) . . . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-2



