# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu_ddz21085_0m
_audit_block_doi                 10.5517/ccdc.csd.cc28tjpb
_database_code_depnum_ccdc_archive 'CCDC 2109912'
loop_
_audit_author_name
_audit_author_address
'Tingting Xia'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H37 N O2'
_chemical_formula_weight         455.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.4789(5)
_cell_length_b                   18.2766(13)
_cell_length_c                   22.8772(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2708.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6778
_cell_measurement_theta_min      6.190
_cell_measurement_theta_max      139.370

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4811
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19163
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_max         70.239
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5098
_reflns_number_gt                4146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.995

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0771P)²+0.3355P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1550 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.09(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     343
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_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
O1 O 0.6710(3) 0.65161(17) 0.62938(13) 0.0749(8) Uani 1 1 d . . . . .
O2 O 0.5094(4) 0.70698(17) 0.55468(13) 0.0781(8) Uani 1 1 d . . . . .
N1 N 0.3182(3) 0.65025(13) 0.62015(11) 0.0411(6) Uani 1 1 d . . . . .
C1 C 0.3598(6) 0.74977(19) 0.73273(16) 0.0573(9) Uani 1 1 d . . . . .
H1 H 0.4666 0.7160 0.7355 0.069 Uiso 1 1 calc R U . . .
C2 C 0.4007(7) 0.8229(2) 0.74151(19) 0.0693(11) Uani 1 1 d . . . . .
H2 H 0.5350 0.8378 0.7494 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2466(8) 0.8738(2) 0.73874(19) 0.0725(11) Uani 1 1 d . . . . .
H3 H 0.2747 0.9230 0.7455 0.087 Uiso 1 1 calc R U . . .
C4 C 0.0486(8) 0.8512(2) 0.7258(2) 0.0763(12) Uani 1 1 d . . . . .
H4 H -0.0575 0.8853 0.7237 0.092 Uiso 1 1 calc R U . . .
C5 C 0.0066(6) 0.77720(19) 0.71588(17) 0.0594(9) Uani 1 1 d . . . . .
H5 H -0.1269 0.7626 0.7066 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1619(5) 0.72576(17) 0.71981(13) 0.0433(7) Uani 1 1 d . . . . .
C7 C 0.1098(4) 0.64515(16) 0.70990(13) 0.0403(7) Uani 1 1 d . . . . .
H7 H -0.0202 0.6437 0.6880 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2738(4) 0.60635(16) 0.67188(13) 0.0389(6) Uani 1 1 d . . . . .
H8 H 0.4010 0.6041 0.6950 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5121(5) 0.66744(18) 0.60489(15) 0.0515(8) Uani 1 1 d . . . . .
C10 C 0.3002(6) 0.7227(3) 0.5394(2) 0.0840(14) Uani 1 1 d . . . . .
H10A H 0.2760 0.7125 0.4983 0.101 Uiso 1 1 calc R U . . .
H10B H 0.2685 0.7738 0.5468 0.101 Uiso 1 1 calc R U . . .
C11 C 0.1700(5) 0.6739(2) 0.57715(16) 0.0602(9) Uani 1 1 d . . . . .
H11A H 0.0570 0.7007 0.5950 0.072 Uiso 1 1 calc R U . . .
H11B H 0.1151 0.6329 0.5552 0.072 Uiso 1 1 calc R U . . .
C12 C 0.2204(4) 0.52889(17) 0.65465(13) 0.0411(6) Uani 1 1 d . . . . .
C13 C 0.0247(5) 0.50727(18) 0.63695(18) 0.0546(8) Uani 1 1 d . . . . .
H13 H -0.0831 0.5409 0.6375 0.065 Uiso 1 1 calc R U . . .
C14 C -0.0121(5) 0.43612(19) 0.61841(17) 0.0576(9) Uani 1 1 d . . . . .
H14 H -0.1444 0.4236 0.6062 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1404(5) 0.38294(17) 0.61735(14) 0.0460(7) Uani 1 1 d . . . . .
C16 C 0.3359(5) 0.40564(18) 0.63489(17) 0.0540(8) Uani 1 1 d . . . . .
H16 H 0.4437 0.3720 0.6344 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3754(5) 0.47667(18) 0.65315(16) 0.0503(8) Uani 1 1 d . . . . .
H17 H 0.5084 0.4895 0.6646 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0988(6) 0.30577(19) 0.59552(16) 0.0547(8) Uani 1 1 d . . . . .
C19 C -0.1225(7) 0.2817(2) 0.6070(2) 0.0800(13) Uani 1 1 d . . . . .
H19A H -0.1524 0.2862 0.6479 0.120 Uiso 1 1 calc R U . . .
H19B H -0.1393 0.2317 0.5951 0.120 Uiso 1 1 calc R U . . .
H19C H -0.2153 0.3121 0.5851 0.120 Uiso 1 1 calc R U . . .
C20 C 0.2443(9) 0.2502(2) 0.6247(3) 0.1007(18) Uani 1 1 d . . . . .
H20A H 0.3848 0.2628 0.6159 0.151 Uiso 1 1 calc R U . . .
H20B H 0.2150 0.2021 0.6101 0.151 Uiso 1 1 calc R U . . .
H20C H 0.2239 0.2511 0.6662 0.151 Uiso 1 1 calc R U . . .
C21 C 0.1352(9) 0.3044(3) 0.5297(2) 0.0958(17) Uani 1 1 d . . . . .
H21A H 0.0503 0.3407 0.5112 0.144 Uiso 1 1 calc R U . . .
H21B H 0.1004 0.2569 0.5146 0.144 Uiso 1 1 calc R U . . .
H21C H 0.2778 0.3146 0.5217 0.144 Uiso 1 1 calc R U . . .
C22 C 0.0732(4) 0.60492(17) 0.76686(14) 0.0438(7) Uani 1 1 d . . . . .
C23 C -0.1224(5) 0.58224(19) 0.78250(16) 0.0550(8) Uani 1 1 d . . . . .
H23 H -0.2315 0.5907 0.7570 0.066 Uiso 1 1 calc R U . . .
C24 C -0.1608(6) 0.5473(2) 0.83511(17) 0.0626(10) Uani 1 1 d . . . . .
H24 H -0.2947 0.5324 0.8437 0.075 Uiso 1 1 calc R U . . .
C25 C -0.0059(6) 0.5339(2) 0.87524(16) 0.0599(9) Uani 1 1 d . . . . .
C26 C 0.1893(7) 0.5568(3) 0.85944(19) 0.0795(13) Uani 1 1 d . . . . .
H26 H 0.2983 0.5481 0.8850 0.095 Uiso 1 1 calc R U . . .
C27 C 0.2293(6) 0.5921(3) 0.80705(18) 0.0726(12) Uani 1 1 d . . . . .
H27 H 0.3629 0.6074 0.7987 0.087 Uiso 1 1 calc R U . . .
C28 C -0.0507(7) 0.4958(3) 0.93339(19) 0.0777(12) Uani 1 1 d D . . . .
C29 C -0.175(2) 0.5508(6) 0.9721(4) 0.131(3) Uani 0.7 1 d D U P A 1
H29A H -0.3096 0.5580 0.9556 0.196 Uiso 0.7 1 calc R U P A 1
H29B H -0.1032 0.5967 0.9736 0.196 Uiso 0.7 1 calc R U P A 1
H29C H -0.1882 0.5314 1.0109 0.196 Uiso 0.7 1 calc R U P A 1
C30 C -0.180(2) 0.4300(5) 0.9262(4) 0.134(3) Uani 0.7 1 d D U P A 1
H30A H -0.2937 0.4409 0.9008 0.201 Uiso 0.7 1 calc R U P A 1
H30B H -0.2318 0.4149 0.9637 0.201 Uiso 0.7 1 calc R U P A 1
H30C H -0.0989 0.3913 0.9096 0.201 Uiso 0.7 1 calc R U P A 1
C31 C 0.1492(16) 0.4856(6) 0.9713(4) 0.129(3) Uani 0.7 1 d D U P A 1
H31A H 0.1122 0.4671 1.0091 0.193 Uiso 0.7 1 calc R U P A 1
H31B H 0.2175 0.5319 0.9757 0.193 Uiso 0.7 1 calc R U P A 1
H31C H 0.2403 0.4517 0.9523 0.193 Uiso 0.7 1 calc R U P A 1
C29' C -0.292(3) 0.4769(13) 0.9391(9) 0.124(4) Uani 0.3 1 d D U P A 2
H29D H -0.3242 0.4668 0.9793 0.186 Uiso 0.3 1 calc R U P A 2
H29E H -0.3232 0.4348 0.9157 0.186 Uiso 0.3 1 calc R U P A 2
H29F H -0.3719 0.5179 0.9259 0.186 Uiso 0.3 1 calc R U P A 2
C30' C 0.063(4) 0.4189(9) 0.9291(8) 0.108(4) Uani 0.3 1 d D U P A 2
H30D H 0.2078 0.4266 0.9226 0.162 Uiso 0.3 1 calc R U P A 2
H30E H 0.0061 0.3913 0.8973 0.162 Uiso 0.3 1 calc R U P A 2
H30F H 0.0439 0.3924 0.9650 0.162 Uiso 0.3 1 calc R U P A 2
C31' C 0.022(5) 0.5433(13) 0.9818(7) 0.121(4) Uani 0.3 1 d D U P A 2
H31D H 0.1699 0.5417 0.9838 0.181 Uiso 0.3 1 calc R U P A 2
H31E H -0.0351 0.5263 1.0181 0.181 Uiso 0.3 1 calc R U P A 2
H31F H -0.0219 0.5927 0.9749 0.181 Uiso 0.3 1 calc R 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
O1 C9 1.207(4) . ?
O2 C9 1.357(4) . ?
O2 C10 1.429(5) . ?
N1 C9 1.341(4) . ?
N1 C11 1.442(4) . ?
N1 C8 1.458(4) . ?
C1 C2 1.377(5) . ?
C1 C6 1.387(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.528(4) . ?
C7 C22 1.515(4) . ?
C7 C8 1.545(4) . ?
C7 H7 0.9800 . ?
C8 C12 1.510(4) . ?
C8 H8 0.9800 . ?
C10 C11 1.502(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.386(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(4) . ?
C15 C18 1.520(5) . ?
C16 C17 1.388(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.522(5) . ?
C18 C21 1.525(5) . ?
C18 C20 1.537(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.380(4) . ?
C22 C27 1.387(5) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(5) . ?
C25 C28 1.530(5) . ?
C26 C27 1.386(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C30 1.475(9) . ?
C28 C31' 1.485(18) . ?
C28 C29 1.563(10) . ?
C28 C31 1.570(11) . ?
C28 C30' 1.589(16) . ?
C28 C29' 1.604(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 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
C9 O2 C10 109.1(3) . . ?
C9 N1 C11 112.1(3) . . ?
C9 N1 C8 121.7(2) . . ?
C11 N1 C8 126.0(2) . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C7 119.1(3) . . ?
C1 C6 C7 122.7(3) . . ?
C22 C7 C6 112.0(2) . . ?
C22 C7 C8 111.7(2) . . ?
C6 C7 C8 112.0(2) . . ?
C22 C7 H7 106.9 . . ?
C6 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
N1 C8 C12 110.4(2) . . ?
N1 C8 C7 109.9(2) . . ?
C12 C8 C7 114.8(2) . . ?
N1 C8 H8 107.1 . . ?
C12 C8 H8 107.1 . . ?
C7 C8 H8 107.1 . . ?
O1 C9 N1 128.4(3) . . ?
O1 C9 O2 122.1(3) . . ?
N1 C9 O2 109.4(3) . . ?
O2 C10 C11 105.8(3) . . ?
O2 C10 H10A 110.6 . . ?
C11 C10 H10A 110.6 . . ?
O2 C10 H10B 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
N1 C11 C10 101.3(3) . . ?
N1 C11 H11A 111.5 . . ?
C10 C11 H11A 111.5 . . ?
N1 C11 H11B 111.5 . . ?
C10 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
C17 C12 C13 117.3(3) . . ?
C17 C12 C8 119.1(3) . . ?
C13 C12 C8 123.5(3) . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 122.7(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 115.7(3) . . ?
C14 C15 C18 122.0(3) . . ?
C16 C15 C18 122.2(3) . . ?
C17 C16 C15 122.3(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C12 C17 C16 121.2(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C15 C18 C19 112.2(3) . . ?
C15 C18 C21 108.2(3) . . ?
C19 C18 C21 108.1(4) . . ?
C15 C18 C20 111.2(3) . . ?
C19 C18 C20 108.2(4) . . ?
C21 C18 C20 108.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 116.5(3) . . ?
C23 C22 C7 120.8(3) . . ?
C27 C22 C7 122.6(3) . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 116.0(3) . . ?
C26 C25 C28 122.6(4) . . ?
C24 C25 C28 121.4(4) . . ?
C25 C26 C27 122.6(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C30 C28 C25 112.5(5) . . ?
C31' C28 C25 108.8(8) . . ?
C30 C28 C29 107.1(7) . . ?
C25 C28 C29 107.3(5) . . ?
C30 C28 C31 115.7(7) . . ?
C25 C28 C31 112.2(5) . . ?
C29 C28 C31 100.8(7) . . ?
C31' C28 C30' 114.6(14) . . ?
C25 C28 C30' 105.2(6) . . ?
C31' C28 C29' 111.9(14) . . ?
C25 C28 C29' 110.7(8) . . ?
C30' C28 C29' 105.4(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 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
C6 C1 C2 C3 1.1(6) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C1 C6 C7 -179.8(3) . . . . ?
C5 C6 C7 C22 -96.4(3) . . . . ?
C1 C6 C7 C22 83.5(4) . . . . ?
C5 C6 C7 C8 137.3(3) . . . . ?
C1 C6 C7 C8 -42.8(4) . . . . ?
C9 N1 C8 C12 -103.3(3) . . . . ?
C11 N1 C8 C12 70.4(4) . . . . ?
C9 N1 C8 C7 129.1(3) . . . . ?
C11 N1 C8 C7 -57.3(4) . . . . ?
C22 C7 C8 N1 -174.8(2) . . . . ?
C6 C7 C8 N1 -48.3(3) . . . . ?
C22 C7 C8 C12 60.0(3) . . . . ?
C6 C7 C8 C12 -173.5(2) . . . . ?
C11 N1 C9 O1 -175.1(4) . . . . ?
C8 N1 C9 O1 -0.7(6) . . . . ?
C11 N1 C9 O2 4.2(4) . . . . ?
C8 N1 C9 O2 178.6(3) . . . . ?
C10 O2 C9 O1 -174.6(4) . . . . ?
C10 O2 C9 N1 6.1(5) . . . . ?
C9 O2 C10 C11 -13.3(5) . . . . ?
C9 N1 C11 C10 -11.8(4) . . . . ?
C8 N1 C11 C10 174.0(3) . . . . ?
O2 C10 C11 N1 14.6(5) . . . . ?
N1 C8 C12 C17 93.2(3) . . . . ?
C7 C8 C12 C17 -141.9(3) . . . . ?
N1 C8 C12 C13 -83.2(4) . . . . ?
C7 C8 C12 C13 41.7(4) . . . . ?
C17 C12 C13 C14 -0.2(6) . . . . ?
C8 C12 C13 C14 176.3(3) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C13 C14 C15 C18 -178.5(4) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C18 C15 C16 C17 178.0(3) . . . . ?
C13 C12 C17 C16 -0.2(5) . . . . ?
C8 C12 C17 C16 -176.9(3) . . . . ?
C15 C16 C17 C12 -0.1(6) . . . . ?
C14 C15 C18 C19 -31.1(5) . . . . ?
C16 C15 C18 C19 152.0(4) . . . . ?
C14 C15 C18 C21 88.1(4) . . . . ?
C16 C15 C18 C21 -88.7(5) . . . . ?
C14 C15 C18 C20 -152.4(4) . . . . ?
C16 C15 C18 C20 30.7(5) . . . . ?
C6 C7 C22 C23 109.2(3) . . . . ?
C8 C7 C22 C23 -124.3(3) . . . . ?
C6 C7 C22 C27 -67.6(4) . . . . ?
C8 C7 C22 C27 58.9(4) . . . . ?
C27 C22 C23 C24 -1.1(6) . . . . ?
C7 C22 C23 C24 -178.0(3) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C23 C24 C25 C28 179.6(4) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C28 C25 C26 C27 -179.2(5) . . . . ?
C25 C26 C27 C22 -1.4(8) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C7 C22 C27 C26 178.3(4) . . . . ?
C26 C25 C28 C30 -133.1(7) . . . . ?
C24 C25 C28 C30 46.6(8) . . . . ?
C26 C25 C28 C31' 56.0(14) . . . . ?
C24 C25 C28 C31' -124.2(14) . . . . ?
C26 C25 C28 C29 109.3(7) . . . . ?
C24 C25 C28 C29 -71.0(7) . . . . ?
C26 C25 C28 C31 -0.6(7) . . . . ?
C24 C25 C28 C31 179.2(6) . . . . ?
C26 C25 C28 C30' -67.2(10) . . . . ?
C24 C25 C28 C30' 112.6(10) . . . . ?
C26 C25 C28 C29' 179.4(11) . . . . ?
C24 C25 C28 C29' -0.9(11) . . . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4



