# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_wsj-peake-2no2-ag
_database_code_depnum_ccdc_archive 'CCDC 2159566'
loop_
_audit_author_name
_audit_author_address
'sujing wang'
;peking university
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H38 N2 O7'
_chemical_formula_weight         502.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   6.16740(10)
_cell_length_b                   28.3059(4)
_cell_length_c                   7.81700(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.001(2)
_cell_angle_gamma                90
_cell_volume                     1274.00(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6687
_cell_measurement_theta_min      3.1040
_cell_measurement_theta_max      76.0320

_exptl_crystal_description       bolck
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8063
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         76.658
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_point_group_measured_fraction_full 0.788
_reflns_number_total             3959
_reflns_number_gt                3723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.516
_reflns_Friedel_fraction_max     0.514
_reflns_Friedel_fraction_full    0.567

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0653P)²+0.0765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0136(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1202 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(15)
_chemical_absolute_configuration s
_refine_ls_number_reflns         3959
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
O16 O 0.5880(4) 0.42124(8) 0.6036(3) 0.0619(5) Uani 1 1 d . . . . .
O19 O 0.3548(4) 0.46995(10) 0.9462(3) 0.0697(6) Uani 1 1 d . . . . .
H19 H 0.398471 0.456146 1.044975 0.105 Uiso 1 1 calc R U . . .
N34 N 1.3267(4) 0.32594(10) 0.8270(4) 0.0664(7) Uani 1 1 d . . . . .
O36 O 1.3425(4) 0.35261(11) 0.9528(4) 0.0847(8) Uani 1 1 d . . . . .
O33 O 0.9118(5) 0.32580(13) 0.0151(4) 0.0921(9) Uani 1 1 d . . . . .
C2 C 0.2953(4) 0.53759(9) 0.6242(3) 0.0408(5) Uani 1 1 d . . . . .
O35 O 1.4440(5) 0.29076(11) 0.8416(4) 0.0962(9) Uani 1 1 d . . . . .
C11 C 0.3909(4) 0.58308(9) 0.7407(3) 0.0411(5) Uani 1 1 d . . . . .
H11 H 0.545850 0.587469 0.735181 0.049 Uiso 1 1 calc R U . . .
N31 N 1.0278(5) 0.30813(12) 0.1611(4) 0.0716(8) Uani 1 1 d . . . . .
C10 C 0.2614(4) 0.63049(9) 0.6650(3) 0.0411(5) Uani 1 1 d . . . . .
C5 C 0.2586(4) 0.63649(9) 0.4669(3) 0.0414(5) Uani 1 1 d . . . . .
H5 H 0.422582 0.634618 0.480195 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1471(4) 0.59370(10) 0.3494(3) 0.0467(6) Uani 1 1 d . . . . .
H4A H -0.012378 0.590789 0.342851 0.056 Uiso 1 1 calc R U . . .
H4B H 0.145071 0.598513 0.226017 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6023(5) 0.40869(12) 0.4474(4) 0.0564(7) Uani 1 1 d . . . . .
C29 C 1.1496(5) 0.33644(10) 0.6471(4) 0.0526(6) Uani 1 1 d . . . . .
C25 C 0.8041(5) 0.37674(10) 0.4692(3) 0.0492(6) Uani 1 1 d . . . . .
C3 C 0.2767(5) 0.54830(9) 0.4262(3) 0.0460(6) Uani 1 1 d . . . . .
H3A H 0.432005 0.550376 0.422564 0.055 Uiso 1 1 calc R U . . .
H3B H 0.198146 0.522199 0.348160 0.055 Uiso 1 1 calc R U . . .
C24 C 0.0539(4) 0.52197(11) 0.6206(4) 0.0545(6) Uani 1 1 d . . . . .
H24A H 0.054295 0.521055 0.743518 0.082 Uiso 1 1 calc R U . . .
H24B H 0.018683 0.491120 0.566772 0.082 Uiso 1 1 calc R U . . .
H24C H -0.061394 0.544033 0.549454 0.082 Uiso 1 1 calc R U . . .
C28 C 1.1722(5) 0.31605(11) 0.4945(4) 0.0557(7) Uani 1 1 d . . . . .
H28 H 1.292559 0.295271 0.503396 0.067 Uiso 1 1 calc R U . . .
O32 O 1.1581(6) 0.27454(13) 0.1779(4) 0.1042(10) Uani 1 1 d . . . . .
C9 C 0.4060(5) 0.67198(10) 0.7793(4) 0.0513(6) Uani 1 1 d . . . . .
H9A H 0.400427 0.670756 0.901643 0.062 Uiso 1 1 calc R U . . .
H9B H 0.566706 0.668151 0.790219 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0189(5) 0.63180(12) 0.6823(4) 0.0546(6) Uani 1 1 d . . . . .
H22A H -0.094193 0.618385 0.574275 0.082 Uiso 1 1 calc R U . . .
H22B H -0.022262 0.663930 0.695669 0.082 Uiso 1 1 calc R U . . .
H22C H 0.022943 0.613892 0.787702 0.082 Uiso 1 1 calc R U . . .
C30 C 0.9689(4) 0.36668(10) 0.6401(4) 0.0482(6) Uani 1 1 d . . . . .
H30 H 0.958941 0.379710 0.746266 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5535(5) 0.48930(11) 0.9136(4) 0.0515(6) Uani 1 1 d . . . . .
C6 C 0.1764(5) 0.68509(10) 0.3723(4) 0.0516(6) Uani 1 1 d . . . . .
C26 C 0.8243(5) 0.35775(12) 0.3123(4) 0.0558(6) Uani 1 1 d . . . . .
H26 H 0.715691 0.364951 0.197435 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4772(4) 0.49707(9) 0.7045(3) 0.0437(5) Uani 1 1 d . . . . .
H1 H 0.617061 0.506203 0.680693 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3931(5) 0.45088(10) 0.6018(4) 0.0552(6) Uani 1 1 d . . . . .
H15A H 0.299634 0.433881 0.658258 0.066 Uiso 1 1 calc R U . . .
H15B H 0.295999 0.457752 0.476040 0.066 Uiso 1 1 calc R U . . .
C27 C 1.0078(5) 0.32800(11) 0.3288(4) 0.0564(7) Uani 1 1 d . . . . .
O18 O 0.4684(6) 0.42070(18) 0.3035(3) 0.1339(17) Uani 1 1 d . . . . .
C20 C 0.2337(7) 0.68794(13) 0.1974(5) 0.0686(8) Uani 1 1 d . . . . .
H20A H 0.391276 0.678072 0.223681 0.103 Uiso 1 1 calc R U . . .
H20B H 0.214964 0.719894 0.153328 0.103 Uiso 1 1 calc R U . . .
H20C H 0.130765 0.667641 0.105599 0.103 Uiso 1 1 calc R U . . .
C13 C 0.6199(6) 0.53588(12) 1.0162(4) 0.0606(7) Uani 1 1 d . . . . .
H13A H 0.646346 0.530556 1.144746 0.073 Uiso 1 1 calc R U . . .
H13B H 0.764312 0.547020 1.007544 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4364(6) 0.57376(11) 0.9434(3) 0.0575(7) Uani 1 1 d . . . . .
H12A H 0.487997 0.602651 1.012846 0.069 Uiso 1 1 calc R U . . .
H12B H 0.293673 0.563700 0.958076 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3181(6) 0.72376(11) 0.5022(4) 0.0607(7) Uani 1 1 d . . . . .
H7A H 0.476844 0.722405 0.505815 0.073 Uiso 1 1 calc R U . . .
H7B H 0.255130 0.754317 0.452774 0.073 Uiso 1 1 calc R U . . .
C21 C -0.0847(6) 0.69449(14) 0.3182(5) 0.0702(8) Uani 1 1 d . . . . .
H21A H -0.170498 0.668000 0.250513 0.105 Uiso 1 1 calc R U . . .
H21B H -0.125914 0.722368 0.243579 0.105 Uiso 1 1 calc R U . . .
H21C H -0.120962 0.698973 0.426718 0.105 Uiso 1 1 calc R U . . .
C8 C 0.3205(6) 0.72000(11) 0.6961(4) 0.0620(7) Uani 1 1 d . . . . .
H8A H 0.164871 0.725247 0.695580 0.074 Uiso 1 1 calc R U . . .
H8B H 0.420603 0.744372 0.771035 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7575(6) 0.45513(13) 0.9854(4) 0.0664(8) Uani 1 1 d . . . . .
H23A H 0.805756 0.452927 1.116331 0.100 Uiso 1 1 calc R U . . .
H23B H 0.884257 0.466460 0.952855 0.100 Uiso 1 1 calc R U . . .
H23C H 0.710774 0.424502 0.932215 0.100 Uiso 1 1 calc 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
O16 C17 1.304(3) . ?
O16 C15 1.462(3) . ?
O19 C14 1.446(3) . ?
O19 H19 0.8200 . ?
N34 O35 1.212(4) . ?
N34 O36 1.215(4) . ?
N34 C29 1.469(4) . ?
O33 N31 1.216(4) . ?
C2 C3 1.540(3) . ?
C2 C24 1.544(3) . ?
C2 C11 1.566(3) . ?
C2 C1 1.569(3) . ?
C11 C12 1.530(3) . ?
C11 C10 1.566(3) . ?
C11 H11 0.9800 . ?
N31 O32 1.221(4) . ?
N31 C27 1.472(4) . ?
C10 C22 1.549(3) . ?
C10 C9 1.550(3) . ?
C10 C5 1.552(3) . ?
C5 C4 1.526(3) . ?
C5 C6 1.558(4) . ?
C5 H5 0.9800 . ?
C4 C3 1.519(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C17 O18 1.182(3) . ?
C17 C25 1.498(4) . ?
C29 C28 1.376(4) . ?
C29 C30 1.391(4) . ?
C25 C26 1.385(4) . ?
C25 C30 1.388(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 C27 1.371(4) . ?
C28 H28 0.9300 . ?
C9 C8 1.517(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C30 H30 0.9300 . ?
C14 C13 1.521(4) . ?
C14 C23 1.526(4) . ?
C14 C1 1.546(4) . ?
C6 C20 1.532(4) . ?
C6 C21 1.534(4) . ?
C6 C7 1.535(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C1 C15 1.524(4) . ?
C1 H1 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 C12 1.514(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C7 C8 1.514(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C17 O16 C15 118.6(2) . . ?
C14 O19 H19 109.5 . . ?
O35 N34 O36 124.2(3) . . ?
O35 N34 C29 118.1(3) . . ?
O36 N34 C29 117.7(3) . . ?
C3 C2 C24 108.3(2) . . ?
C3 C2 C11 107.45(19) . . ?
C24 C2 C11 113.9(2) . . ?
C3 C2 C1 109.33(18) . . ?
C24 C2 C1 110.1(2) . . ?
C11 C2 C1 107.59(18) . . ?
C12 C11 C10 114.8(2) . . ?
C12 C11 C2 110.6(2) . . ?
C10 C11 C2 116.76(18) . . ?
C12 C11 H11 104.4 . . ?
C10 C11 H11 104.4 . . ?
C2 C11 H11 104.4 . . ?
O33 N31 O32 124.4(3) . . ?
O33 N31 C27 118.0(3) . . ?
O32 N31 C27 117.6(3) . . ?
C22 C10 C9 107.8(2) . . ?
C22 C10 C5 114.8(2) . . ?
C9 C10 C5 106.88(19) . . ?
C22 C10 C11 111.4(2) . . ?
C9 C10 C11 108.7(2) . . ?
C5 C10 C11 107.03(17) . . ?
C4 C5 C10 110.8(2) . . ?
C4 C5 C6 114.5(2) . . ?
C10 C5 C6 117.1(2) . . ?
C4 C5 H5 104.3 . . ?
C10 C5 H5 104.3 . . ?
C6 C5 H5 104.3 . . ?
C3 C4 C5 111.96(19) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
O18 C17 O16 123.6(3) . . ?
O18 C17 C25 123.4(3) . . ?
O16 C17 C25 113.0(2) . . ?
C28 C29 C30 123.6(3) . . ?
C28 C29 N34 118.3(3) . . ?
C30 C29 N34 118.2(3) . . ?
C26 C25 C30 120.4(3) . . ?
C26 C25 C17 117.9(2) . . ?
C30 C25 C17 121.7(2) . . ?
C4 C3 C2 113.74(19) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 C29 116.4(3) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
C8 C9 C10 113.1(2) . . ?
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 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C30 C29 117.7(2) . . ?
C25 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
O19 C14 C13 108.7(2) . . ?
O19 C14 C23 109.5(2) . . ?
C13 C14 C23 109.0(2) . . ?
O19 C14 C1 106.5(2) . . ?
C13 C14 C1 110.9(2) . . ?
C23 C14 C1 112.2(2) . . ?
C20 C6 C21 107.4(3) . . ?
C20 C6 C7 107.1(2) . . ?
C21 C6 C7 110.6(2) . . ?
C20 C6 C5 109.3(2) . . ?
C21 C6 C5 114.5(2) . . ?
C7 C6 C5 107.7(2) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C15 C1 C14 110.6(2) . . ?
C15 C1 C2 110.90(19) . . ?
C14 C1 C2 115.5(2) . . ?
C15 C1 H1 106.4 . . ?
C14 C1 H1 106.4 . . ?
C2 C1 H1 106.4 . . ?
O16 C15 C1 111.3(2) . . ?
O16 C15 H15A 109.4 . . ?
C1 C15 H15A 109.4 . . ?
O16 C15 H15B 109.4 . . ?
C1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C28 C27 C26 122.9(3) . . ?
C28 C27 N31 118.5(3) . . ?
C26 C27 N31 118.5(3) . . ?
C6 C20 H20A 109.5 . . ?
C6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 C14 113.1(2) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C12 C11 110.3(2) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C8 C7 C6 114.3(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C8 C9 111.7(2) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C3 C2 C11 C12 -174.6(2) . . . . ?
C24 C2 C11 C12 65.4(3) . . . . ?
C1 C2 C11 C12 -57.0(2) . . . . ?
C3 C2 C11 C10 51.7(2) . . . . ?
C24 C2 C11 C10 -68.3(3) . . . . ?
C1 C2 C11 C10 169.32(18) . . . . ?
C12 C11 C10 C22 -60.6(3) . . . . ?
C2 C11 C10 C22 71.2(2) . . . . ?
C12 C11 C10 C9 58.1(3) . . . . ?
C2 C11 C10 C9 -170.11(19) . . . . ?
C12 C11 C10 C5 173.2(2) . . . . ?
C2 C11 C10 C5 -55.0(2) . . . . ?
C22 C10 C5 C4 -68.0(3) . . . . ?
C9 C10 C5 C4 172.5(2) . . . . ?
C11 C10 C5 C4 56.2(2) . . . . ?
C22 C10 C5 C6 65.8(3) . . . . ?
C9 C10 C5 C6 -53.6(3) . . . . ?
C11 C10 C5 C6 -170.0(2) . . . . ?
C10 C5 C4 C3 -59.9(2) . . . . ?
C6 C5 C4 C3 165.0(2) . . . . ?
C15 O16 C17 O18 1.5(5) . . . . ?
C15 O16 C17 C25 -177.5(2) . . . . ?
O35 N34 C29 C28 -20.5(4) . . . . ?
O36 N34 C29 C28 161.1(3) . . . . ?
O35 N34 C29 C30 159.8(3) . . . . ?
O36 N34 C29 C30 -18.6(4) . . . . ?
O18 C17 C25 C26 -4.7(5) . . . . ?
O16 C17 C25 C26 174.3(3) . . . . ?
O18 C17 C25 C30 174.3(4) . . . . ?
O16 C17 C25 C30 -6.6(4) . . . . ?
C5 C4 C3 C2 57.7(3) . . . . ?
C24 C2 C3 C4 72.7(3) . . . . ?
C11 C2 C3 C4 -50.8(3) . . . . ?
C1 C2 C3 C4 -167.3(2) . . . . ?
C30 C29 C28 C27 1.7(4) . . . . ?
N34 C29 C28 C27 -177.9(3) . . . . ?
C22 C10 C9 C8 -69.9(3) . . . . ?
C5 C10 C9 C8 54.0(3) . . . . ?
C11 C10 C9 C8 169.2(2) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C17 C25 C30 C29 179.7(3) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
N34 C29 C30 C25 179.3(2) . . . . ?
C4 C5 C6 C20 -59.7(3) . . . . ?
C10 C5 C6 C20 168.2(2) . . . . ?
C4 C5 C6 C21 60.9(3) . . . . ?
C10 C5 C6 C21 -71.3(3) . . . . ?
C4 C5 C6 C7 -175.7(2) . . . . ?
C10 C5 C6 C7 52.1(3) . . . . ?
C30 C25 C26 C27 1.3(4) . . . . ?
C17 C25 C26 C27 -179.6(3) . . . . ?
O19 C14 C1 C15 -57.5(3) . . . . ?
C13 C14 C1 C15 -175.6(2) . . . . ?
C23 C14 C1 C15 62.3(3) . . . . ?
O19 C14 C1 C2 69.4(3) . . . . ?
C13 C14 C1 C2 -48.7(3) . . . . ?
C23 C14 C1 C2 -170.7(2) . . . . ?
C3 C2 C1 C15 -65.4(3) . . . . ?
C24 C2 C1 C15 53.5(3) . . . . ?
C11 C2 C1 C15 178.2(2) . . . . ?
C3 C2 C1 C14 167.8(2) . . . . ?
C24 C2 C1 C14 -73.3(3) . . . . ?
C11 C2 C1 C14 51.4(3) . . . . ?
C17 O16 C15 C1 -121.5(3) . . . . ?
C14 C1 C15 O16 -79.6(3) . . . . ?
C2 C1 C15 O16 151.0(2) . . . . ?
C29 C28 C27 C26 -1.7(4) . . . . ?
C29 C28 C27 N31 178.4(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C25 C26 C27 N31 -179.9(3) . . . . ?
O33 N31 C27 C28 -165.5(3) . . . . ?
O32 N31 C27 C28 15.3(5) . . . . ?
O33 N31 C27 C26 14.6(5) . . . . ?
O32 N31 C27 C26 -164.6(4) . . . . ?
O19 C14 C13 C12 -65.8(3) . . . . ?
C23 C14 C13 C12 174.9(2) . . . . ?
C1 C14 C13 C12 51.0(3) . . . . ?
C14 C13 C12 C11 -58.8(3) . . . . ?
C10 C11 C12 C13 -163.2(2) . . . . ?
C2 C11 C12 C13 62.1(3) . . . . ?
C20 C6 C7 C8 -168.4(3) . . . . ?
C21 C6 C7 C8 74.8(3) . . . . ?
C5 C6 C7 C8 -51.0(3) . . . . ?
C6 C7 C8 C9 55.6(4) . . . . ?
C10 C9 C8 C7 -57.0(3) . . . . ?

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.034

