# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_211226g
_database_code_depnum_ccdc_archive 'CCDC 2144010'
loop_
_audit_author_name
_audit_author_address
'Biquan Xiong'
;Hunan Institute of Science and Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_chemical_formula_moiety         'C28 H35 N O'
_chemical_formula_sum            'C28 H35 N O'
_chemical_formula_weight         401.57
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.8041(11)
_cell_length_b                   10.9905(12)
_cell_length_c                   11.7996(14)
_cell_angle_alpha                83.266(2)
_cell_angle_beta                 79.515(1)
_cell_angle_gamma                87.061(3)
_cell_volume                     1241.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298.15
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_cell_measurement_reflns_used    1596
_cell_measurement_theta_min      2.733
_cell_measurement_theta_max      22.682
_exptl_absorpt_coefficient_mu    0.064
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             436.168
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.21
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.9819
_diffrn_reflns_Laue_measured_fraction_max 0.9819
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7762
_diffrn_reflns_point_group_measured_fraction_full 0.9819
_diffrn_reflns_point_group_measured_fraction_max 0.9819
_diffrn_reflns_theta_full        24.9949
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.42
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9819
_diffrn_measured_fraction_theta_max 0.9819
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2381
_reflns_number_total             4276
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2916
_refine_diff_density_min         -0.2584
_refine_diff_density_rms         0.0584
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             8.3995
_refine_ls_goodness_of_fit_ref   0.9497
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      0.9497
_refine_ls_shift/su_max          -0.0351
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1784
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1') = Uanis(C14) = Uanis(C14')
3. Others
 Sof(N1')=Sof(H1'a)=Sof(H1'b)=Sof(C14')=Sof(H14d)=Sof(H14e)=Sof(H14f)=1-FVAR(1)
 Sof(N1)=Sof(H1a)=Sof(H1b)=Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(1)
4.a Riding coordinates:
 N1(H1a,H1b), N1'(H1'a,H1'b)
4.b Ternary CH refined with riding coordinates:
 C7(H7)
4.c Me refined with riding coordinates:
 C14(H14a,H14b,H14c), C14'(H14d,H14e,H14f)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C20(H20)
4.e Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C26(H26a,H26b,
 H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c)
;
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_refinement_flags_posn
_atom_site_disorder_group
N1 N -0.2066(11) 0.2541(12) 0.1047(12) 0.0869(9) Uani 0.356(12) . 1
H1a H -0.2293(11) 0.2858(12) 0.0365(12) 0.1043(11) Uiso 0.356(12) R 1
H1b H -0.2453(11) 0.1846(12) 0.1418(12) 0.1043(11) Uiso 0.356(12) R 1
N1' N 0.6154(6) 0.1428(7) 0.5034(6) 0.0869(9) Uani 0.644(12) . 2
H1'a H 0.6440(6) 0.0696(7) 0.4791(6) 0.1043(11) Uiso 0.644(12) R 2
H1'b H 0.6564(6) 0.1731(7) 0.5560(6) 0.1043(11) Uiso 0.644(12) R 2
O1 O 0.3397(2) 0.93057(19) 0.1345(2) 0.0857(7) Uani 1.000000 . .
C1 C -0.1117(3) 0.3199(2) 0.1574(3) 0.0708(8) Uani 1.000000 . .
C2 C 0.0141(3) 0.3667(3) 0.1049(3) 0.0739(8) Uani 1.000000 . .
H2 H 0.0400(3) 0.3691(3) 0.0248(3) 0.0887(9) Uiso 1.000000 R .
C3 C 0.1041(3) 0.4109(2) 0.1685(2) 0.0651(7) Uani 1.000000 . .
H3 H 0.1881(3) 0.4428(2) 0.1298(2) 0.0782(9) Uiso 1.000000 R .
C4 C 0.0710(2) 0.40838(18) 0.2878(2) 0.0468(6) Uani 1.000000 . .
C5 C -0.0554(3) 0.3595(2) 0.3404(2) 0.0650(7) Uani 1.000000 . .
H5 H -0.0805(3) 0.3542(2) 0.4207(2) 0.0779(9) Uiso 1.000000 R .
C6 C -0.1458(3) 0.3178(3) 0.2757(3) 0.0819(9) Uani 1.000000 . .
H6 H -0.2312(3) 0.2880(3) 0.3136(3) 0.0982(11) Uiso 1.000000 R .
C7 C 0.1668(2) 0.45943(19) 0.35949(19) 0.0473(6) Uani 1.000000 . .
H7 H 0.1075(2) 0.47410(19) 0.43327(19) 0.0568(7) Uiso 1.000000 R .
C8 C 0.2835(2) 0.37128(19) 0.39151(19) 0.0481(6) Uani 1.000000 . .
C9 C 0.3321(3) 0.2699(2) 0.3352(2) 0.0600(7) Uani 1.000000 . .
H9 H 0.2926(3) 0.2526(2) 0.2731(2) 0.0720(8) Uiso 1.000000 R .
C10 C 0.4391(3) 0.1925(2) 0.3689(3) 0.0723(8) Uani 1.000000 . .
H10 H 0.4683(3) 0.1249(2) 0.3292(3) 0.0868(9) Uiso 1.000000 R .
C11 C 0.5022(3) 0.2141(3) 0.4596(3) 0.0698(8) Uani 1.000000 . .
C12 C 0.4563(3) 0.3174(3) 0.5152(3) 0.0781(8) Uani 1.000000 . .
H12 H 0.4983(3) 0.3361(3) 0.5754(3) 0.0938(10) Uiso 1.000000 R .
C13 C 0.3488(3) 0.3932(2) 0.4825(2) 0.0692(8) Uani 1.000000 . .
H13 H 0.3195(3) 0.4605(2) 0.5226(2) 0.0831(9) Uiso 1.000000 R .
C14 C 0.6011(14) 0.1106(18) 0.4782(17) 0.0869(9) Uani 0.356(12) . 1
H14a H 0.6468(14) 0.1232(18) 0.5411(17) 0.1304(14) Uiso 0.356(12) R 1
H14b H 0.5518(14) 0.0355(18) 0.4966(17) 0.1304(14) Uiso 0.356(12) R 1
H14c H 0.6690(14) 0.1059(18) 0.4089(17) 0.1304(14) Uiso 0.356(12) R 1
C14' C -0.2089(8) 0.2906(9) 0.0772(8) 0.0869(9) Uani 0.644(12) . 2
H14d H -0.2932(8) 0.2586(9) 0.1230(8) 0.1304(14) Uiso 0.644(12) R 2
H14e H -0.2298(8) 0.3640(9) 0.0301(8) 0.1304(14) Uiso 0.644(12) R 2
H14f H -0.1646(8) 0.2308(9) 0.0283(8) 0.1304(14) Uiso 0.644(12) R 2
C15 C 0.2177(2) 0.58586(18) 0.30304(19) 0.0445(5) Uani 1.000000 . .
C16 C 0.3529(2) 0.60416(19) 0.24250(19) 0.0485(6) Uani 1.000000 . .
H16 H 0.4156(2) 0.53769(19) 0.23888(19) 0.0582(7) Uiso 1.000000 R .
C17 C 0.3977(2) 0.7188(2) 0.1870(2) 0.0505(6) Uani 1.000000 . .
C18 C 0.2985(3) 0.81752(19) 0.1931(2) 0.0530(6) Uani 1.000000 . .
C19 C 0.1611(2) 0.80419(19) 0.2564(2) 0.0485(6) Uani 1.000000 . .
C20 C 0.1258(2) 0.68707(19) 0.30855(19) 0.0474(6) Uani 1.000000 . .
H20 H 0.0360(2) 0.67565(19) 0.34931(19) 0.0569(7) Uiso 1.000000 R .
C21 C 0.5491(2) 0.7355(2) 0.1216(2) 0.0648(7) Uani 1.000000 . .
C22 C 0.6389(3) 0.6161(3) 0.1376(3) 0.1017(11) Uani 1.000000 . .
H22a H 0.7324(6) 0.6299(7) 0.0984(17) 0.1525(17) Uiso 1.000000 GR .
H22b H 0.6383(19) 0.5931(12) 0.2187(3) 0.1525(17) Uiso 1.000000 GR .
H22c H 0.6013(14) 0.5516(6) 0.1056(17) 0.1525(17) Uiso 1.000000 GR .
C23 C 0.6196(3) 0.8388(3) 0.1675(3) 0.0982(11) Uani 1.000000 . .
H23a H 0.5703(15) 0.9153(5) 0.1536(18) 0.1472(16) Uiso 1.000000 GR .
H23b H 0.618(2) 0.8197(11) 0.2492(5) 0.1472(16) Uiso 1.000000 GR .
H23c H 0.7140(8) 0.8452(15) 0.1279(15) 0.1472(16) Uiso 1.000000 GR .
C24 C 0.5522(3) 0.7674(3) -0.0094(2) 0.0883(10) Uani 1.000000 . .
H24a H 0.4972(17) 0.8408(11) -0.0224(3) 0.1324(14) Uiso 1.000000 GR .
H24b H 0.6462(4) 0.7800(18) -0.0481(3) 0.1324(14) Uiso 1.000000 GR .
H24c H 0.515(2) 0.7012(9) -0.0395(4) 0.1324(14) Uiso 1.000000 GR .
C25 C 0.0555(3) 0.9143(2) 0.2675(2) 0.0642(7) Uani 1.000000 . .
C26 C -0.0844(3) 0.8747(3) 0.3443(3) 0.0852(9) Uani 1.000000 . .
H26a H -0.1214(11) 0.8102(13) 0.3118(10) 0.1278(14) Uiso 1.000000 GR .
H26b H -0.0695(5) 0.8460(18) 0.4212(5) 0.1278(14) Uiso 1.000000 GR .
H26c H -0.1489(8) 0.9435(6) 0.3473(15) 0.1278(14) Uiso 1.000000 GR .
C27 C 0.0218(3) 0.9652(3) 0.1465(3) 0.0994(11) Uani 1.000000 . .
H27a H 0.1038(7) 0.9985(18) 0.0981(7) 0.1491(16) Uiso 1.000000 GR .
H27b H -0.010(2) 0.9001(5) 0.1112(9) 0.1491(16) Uiso 1.000000 GR .
H27c H -0.0494(17) 1.0284(14) 0.1557(3) 0.1491(16) Uiso 1.000000 GR .
C28 C 0.1107(4) 1.0156(3) 0.3254(3) 0.1014(12) Uani 1.000000 . .
H28a H 0.122(2) 0.9843(7) 0.4027(8) 0.1521(17) Uiso 1.000000 GR .
H28b H 0.1985(13) 1.0414(15) 0.2812(12) 0.1521(17) Uiso 1.000000 GR .
H28c H 0.0458(13) 1.0841(9) 0.3284(19) 0.1521(17) Uiso 1.000000 GR .
H1 H 0.297(7) 0.982(5) 0.153(6) 0.25(3) Uiso 1.000000 . .


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 H1a 0.9001 . ?
N1 H1b 0.9000 . ?
N1 C1 1.470(16) . ?
N1' H1'a 0.9001 . ?
N1' H1'b 0.9000 . ?
N1' C11 1.463(7) . ?
O1 C18 1.390(3) . ?
O1 H1 0.72(6) . ?
C1 C2 1.372(4) . ?
C1 C6 1.373(4) . ?
C1 C14' 1.529(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 C5 1.385(3) . ?
C4 C7 1.538(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.533(3) . ?
C7 C15 1.535(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C11 C12 1.391(4) . ?
C11 C14 1.480(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(4) . ?
C13 H13 0.9300 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C14' H14d 0.9600 . ?
C14' H14e 0.9600 . ?
C14' H14f 0.9600 . ?
C15 C16 1.398(3) . ?
C15 C20 1.395(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(3) . ?
C17 C18 1.418(3) . ?
C17 C21 1.553(3) . ?
C18 C19 1.422(3) . ?
C19 C20 1.392(3) . ?
C19 C25 1.553(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.554(4) . ?
C21 C23 1.555(4) . ?
C21 C24 1.540(4) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C25 C26 1.551(4) . ?
C25 C27 1.557(4) . ?
C25 C28 1.541(4) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 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
H1b N1 H1a 120.0 . . ?
C1 N1 H1a 119.5 . . ?
C1 N1 H1b 120.5 . . ?
H1'b N1' H1'a 120.0 . . ?
C11 N1' H1'a 121.2 . . ?
C11 N1' H1'b 118.8 . . ?
H1 O1 C18 115(5) . . ?
C2 C1 N1 127.4(6) . . ?
C6 C1 N1 114.7(5) . . ?
C6 C1 C2 117.3(3) . . ?
C14' C1 N1 18.6(4) . . ?
C14' C1 C2 116.6(4) . . ?
C14' C1 C6 125.6(4) . . ?
H2 C2 C1 119.15(17) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.15(16) . . ?
H3 C3 C2 119.29(16) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.29(14) . . ?
C5 C4 C3 116.6(2) . . ?
C7 C4 C3 122.4(2) . . ?
C7 C4 C5 121.0(2) . . ?
H5 C5 C4 119.24(15) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.24(17) . . ?
C5 C6 C1 121.5(3) . . ?
H6 C6 C1 119.25(17) . . ?
H6 C6 C5 119.25(17) . . ?
H7 C7 C4 105.59(11) . . ?
C8 C7 C4 115.28(17) . . ?
C8 C7 H7 105.59(12) . . ?
C15 C7 C4 110.43(18) . . ?
C15 C7 H7 105.59(11) . . ?
C15 C7 C8 113.43(17) . . ?
C9 C8 C7 124.6(2) . . ?
C13 C8 C7 119.2(2) . . ?
C13 C8 C9 116.2(2) . . ?
H9 C9 C8 119.08(14) . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.08(16) . . ?
H10 C10 C9 119.20(16) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.20(16) . . ?
C10 C11 N1' 127.7(4) . . ?
C12 C11 N1' 115.3(4) . . ?
C12 C11 C10 117.0(2) . . ?
C14 C11 N1' 20.7(5) . . ?
C14 C11 C10 107.6(7) . . ?
C14 C11 C12 135.2(7) . . ?
H12 C12 C11 119.38(17) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.38(17) . . ?
C12 C13 C8 122.1(3) . . ?
H13 C13 C8 118.96(14) . . ?
H13 C13 C12 118.96(17) . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H14d C14' C1 109.5 . . ?
H14e C14' C1 109.5 . . ?
H14e C14' H14d 109.5 . . ?
H14f C14' C1 109.5 . . ?
H14f C14' H14d 109.5 . . ?
H14f C14' H14e 109.5 . . ?
C16 C15 C7 122.69(19) . . ?
C20 C15 C7 119.51(19) . . ?
C20 C15 C16 117.78(19) . . ?
H16 C16 C15 118.70(12) . . ?
C17 C16 C15 122.6(2) . . ?
C17 C16 H16 118.70(13) . . ?
C18 C17 C16 117.0(2) . . ?
C21 C17 C16 121.0(2) . . ?
C21 C17 C18 122.0(2) . . ?
C17 C18 O1 117.7(2) . . ?
C19 C18 O1 119.9(2) . . ?
C19 C18 C17 122.40(19) . . ?
C20 C19 C18 116.5(2) . . ?
C25 C19 C18 122.0(2) . . ?
C25 C19 C20 121.5(2) . . ?
C19 C20 C15 123.6(2) . . ?
H20 C20 C15 118.19(12) . . ?
H20 C20 C19 118.19(13) . . ?
C22 C21 C17 111.3(2) . . ?
C23 C21 C17 111.0(2) . . ?
C23 C21 C22 107.4(2) . . ?
C24 C21 C17 110.6(2) . . ?
C24 C21 C22 107.3(2) . . ?
C24 C21 C23 109.0(2) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 C21 109.5 . . ?
H23b C23 C21 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C21 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C26 C25 C19 111.1(2) . . ?
C27 C25 C19 110.6(2) . . ?
C27 C25 C26 106.4(2) . . ?
C28 C25 C19 110.8(2) . . ?
C28 C25 C26 106.9(2) . . ?
C28 C25 C27 110.9(2) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 C25 109.5 . . ?
H27b C27 C25 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C25 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 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
N1 C1 C2 C3 -170.1(6) . . . . ?
N1 C1 C6 C5 170.1(5) . . . . ?
N1' C11 C10 C9 -179.2(4) . . . . ?
N1' C11 C12 C13 -179.7(4) . . . . ?
O1 C18 C17 C16 -177.4(2) . . . . ?
O1 C18 C17 C21 2.3(3) . . . . ?
O1 C18 C19 C20 177.3(2) . . . . ?
O1 C18 C19 C25 -2.9(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C5 C4 2.1(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C7 -178.5(2) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C7 C8 -83.9(2) . . . . ?
C3 C4 C7 C15 46.3(2) . . . . ?
C4 C7 C8 C9 19.7(2) . . . . ?
C4 C7 C8 C13 -161.1(2) . . . . ?
C4 C7 C15 C16 -105.39(19) . . . . ?
C4 C7 C15 C20 72.67(19) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C7 C8 C13 C12 -179.4(2) . . . . ?
C7 C15 C16 C17 177.4(2) . . . . ?
C7 C15 C20 C19 -177.56(19) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C8 C13 C12 C11 -1.3(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C9 C10 C11 C14 175.4(8) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C15 C16 C17 C21 179.4(2) . . . . ?
C15 C20 C19 C18 1.1(2) . . . . ?
C15 C20 C19 C25 -178.7(2) . . . . ?
C16 C17 C18 C19 2.7(2) . . . . ?
C16 C17 C21 C22 -5.3(3) . . . . ?
C16 C17 C21 C23 -124.9(2) . . . . ?
C16 C17 C21 C24 113.9(2) . . . . ?
C17 C18 C19 C20 -2.8(3) . . . . ?
C17 C18 C19 C25 177.0(2) . . . . ?
C18 C19 C25 C26 -178.1(2) . . . . ?
C18 C19 C25 C27 63.9(3) . . . . ?
C18 C19 C25 C28 -59.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_211226h
_database_code_depnum_ccdc_archive 'CCDC 2144013'
loop_
_audit_author_name
_audit_author_address
'Biquan Xiong'
;Hunan Institute of Science and Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H37 N O3'
_chemical_formula_weight         447.60

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.9675(11)
_cell_length_b                   12.6997(13)
_cell_length_c                   20.234(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.754(3)
_cell_angle_gamma                90.00
_cell_volume                     2507.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2193
_cell_measurement_theta_min      2.608
_cell_measurement_theta_max      27.993

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9814
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11864
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4418
_reflns_number_gt                2193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0077(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4418
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.0176(3) 0.2785(3) 0.18076(17) 0.0622(11) Uani 1 1 d . . .
H1A H 1.0647 0.2944 0.2200 0.075 Uiso 1 1 calc R . .
H1B H 1.0543 0.2423 0.1532 0.075 Uiso 1 1 calc R . .
O1 O 0.5315(3) 0.6386(2) 0.11204(14) 0.0535(8) Uani 1 1 d . . .
O2 O 0.2143(3) 0.4592(2) 0.27315(14) 0.0622(9) Uani 1 1 d . . .
O3 O 0.0624(3) 0.1318(2) -0.01742(14) 0.0588(9) Uani 1 1 d . . .
H3 H 0.0063 0.1584 -0.0482 0.088 Uiso 1 1 calc R . .
C1 C 0.8817(4) 0.3112(3) 0.16192(19) 0.0413(10) Uani 1 1 d . . .
C2 C 0.8212(4) 0.3681(3) 0.20428(19) 0.0433(10) Uani 1 1 d . . .
H2 H 0.8701 0.3833 0.2475 0.052 Uiso 1 1 calc R . .
C3 C 0.6882(4) 0.4039(3) 0.18461(18) 0.0396(10) Uani 1 1 d . . .
H3A H 0.6492 0.4430 0.2147 0.048 Uiso 1 1 calc R . .
C4 C 0.6126(3) 0.3827(3) 0.12133(17) 0.0334(9) Uani 1 1 d . . .
C5 C 0.6747(4) 0.3206(3) 0.07977(19) 0.0435(10) Uani 1 1 d . . .
H5 H 0.6257 0.3037 0.0369 0.052 Uiso 1 1 calc R . .
C6 C 0.8043(4) 0.2838(3) 0.09941(19) 0.0464(11) Uani 1 1 d . . .
H6 H 0.8414 0.2400 0.0709 0.056 Uiso 1 1 calc R . .
C7 C 0.4693(3) 0.4279(3) 0.09402(18) 0.0342(9) Uani 1 1 d . . .
H7 H 0.4784 0.4759 0.0573 0.041 Uiso 1 1 calc R . .
C8 C 0.4184(3) 0.4941(3) 0.14663(17) 0.0331(9) Uani 1 1 d . . .
C9 C 0.4520(4) 0.6006(3) 0.15381(19) 0.0388(10) Uani 1 1 d . . .
C10 C 0.4033(4) 0.6615(3) 0.19997(19) 0.0432(10) Uani 1 1 d . . .
H10 H 0.4248 0.7328 0.2039 0.052 Uiso 1 1 calc R . .
C11 C 0.3226(4) 0.6170(3) 0.24064(19) 0.0439(10) Uani 1 1 d . . .
H11 H 0.2891 0.6587 0.2715 0.053 Uiso 1 1 calc R . .
C12 C 0.2916(4) 0.5117(3) 0.23566(18) 0.0403(10) Uani 1 1 d . . .
C13 C 0.3383(3) 0.4521(3) 0.18830(19) 0.0426(10) Uani 1 1 d . . .
H13 H 0.3151 0.3811 0.1842 0.051 Uiso 1 1 calc R . .
C14 C 0.5574(5) 0.7476(3) 0.1116(2) 0.0740(15) Uani 1 1 d . . .
H14A H 0.4720 0.7851 0.1024 0.111 Uiso 1 1 calc R . .
H14B H 0.6080 0.7633 0.0772 0.111 Uiso 1 1 calc R . .
H14C H 0.6097 0.7686 0.1548 0.111 Uiso 1 1 calc R . .
C15 C 0.1617(5) 0.5180(4) 0.3220(3) 0.0822(16) Uani 1 1 d . . .
H15A H 0.2363 0.5471 0.3544 0.123 Uiso 1 1 calc R . .
H15B H 0.1084 0.4726 0.3445 0.123 Uiso 1 1 calc R . .
H15C H 0.1048 0.5739 0.3000 0.123 Uiso 1 1 calc R . .
C16 C 0.3639(3) 0.3449(3) 0.06321(17) 0.0338(9) Uani 1 1 d . . .
C17 C 0.2581(3) 0.3749(3) 0.01160(16) 0.0346(9) Uani 1 1 d . . .
H17 H 0.2562 0.4439 -0.0040 0.042 Uiso 1 1 calc R . .
C18 C 0.1548(3) 0.3072(3) -0.01809(16) 0.0309(9) Uani 1 1 d . . .
C19 C 0.1629(3) 0.2051(3) 0.00795(16) 0.0353(9) Uani 1 1 d . . .
C20 C 0.2686(3) 0.1687(3) 0.05899(16) 0.0325(9) Uani 1 1 d . . .
C21 C 0.3669(3) 0.2427(3) 0.08586(17) 0.0336(9) Uani 1 1 d . . .
H21 H 0.4381 0.2223 0.1207 0.040 Uiso 1 1 calc R . .
C22 C 0.0427(4) 0.3407(3) -0.07804(18) 0.0385(10) Uani 1 1 d . . .
C23 C 0.0584(5) 0.4559(3) -0.0960(2) 0.0706(15) Uani 1 1 d . . .
H23A H 0.0582 0.4989 -0.0570 0.106 Uiso 1 1 calc R . .
H23B H -0.0165 0.4760 -0.1316 0.106 Uiso 1 1 calc R . .
H23C H 0.1432 0.4653 -0.1107 0.106 Uiso 1 1 calc R . .
C24 C -0.0997(4) 0.3310(4) -0.0626(2) 0.0610(13) Uani 1 1 d . . .
H24A H -0.1247 0.2580 -0.0623 0.091 Uiso 1 1 calc R . .
H24B H -0.1644 0.3674 -0.0966 0.091 Uiso 1 1 calc R . .
H24C H -0.1002 0.3614 -0.0192 0.091 Uiso 1 1 calc R . .
C25 C 0.0495(4) 0.2766(4) -0.14132(18) 0.0665(14) Uani 1 1 d . . .
H25A H 0.1339 0.2914 -0.1553 0.100 Uiso 1 1 calc R . .
H25B H -0.0263 0.2953 -0.1768 0.100 Uiso 1 1 calc R . .
H25C H 0.0450 0.2029 -0.1315 0.100 Uiso 1 1 calc R . .
C26 C 0.2779(4) 0.0543(3) 0.08332(18) 0.0401(10) Uani 1 1 d . . .
C27 C 0.1590(4) 0.0269(3) 0.1171(2) 0.0606(13) Uani 1 1 d . . .
H27A H 0.1618 0.0714 0.1557 0.091 Uiso 1 1 calc R . .
H27B H 0.1663 -0.0454 0.1312 0.091 Uiso 1 1 calc R . .
H27C H 0.0739 0.0373 0.0856 0.091 Uiso 1 1 calc R . .
C28 C 0.2810(4) -0.0209(3) 0.0243(2) 0.0554(12) Uani 1 1 d . . .
H28A H 0.1964 -0.0154 -0.0081 0.083 Uiso 1 1 calc R . .
H28B H 0.2926 -0.0919 0.0409 0.083 Uiso 1 1 calc R . .
H28C H 0.3559 -0.0025 0.0034 0.083 Uiso 1 1 calc R . .
C29 C 0.4090(4) 0.0342(3) 0.1355(2) 0.0662(14) Uani 1 1 d . . .
H29A H 0.4869 0.0521 0.1166 0.099 Uiso 1 1 calc R . .
H29B H 0.4137 -0.0388 0.1480 0.099 Uiso 1 1 calc R . .
H29C H 0.4088 0.0767 0.1747 0.099 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.393(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
O1 C9 1.359(4) . ?
O1 C14 1.408(5) . ?
O2 C12 1.361(4) . ?
O2 C15 1.421(5) . ?
O3 C19 1.387(4) . ?
O3 H3 0.8200 . ?
C1 C2 1.353(5) . ?
C1 C6 1.385(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.387(5) . ?
C4 C7 1.535(5) . ?
C5 C6 1.355(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.522(5) . ?
C7 C16 1.529(4) . ?
C7 H7 0.9800 . ?
C8 C13 1.381(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.375(5) . ?
C16 C17 1.378(4) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(5) . ?
C18 C22 1.532(4) . ?
C19 C20 1.395(4) . ?
C20 C21 1.386(4) . ?
C20 C26 1.531(5) . ?
C21 H21 0.9300 . ?
C22 C24 1.520(5) . ?
C22 C23 1.523(5) . ?
C22 C25 1.530(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C29 1.524(5) . ?
C26 C27 1.525(5) . ?
C26 C28 1.534(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C9 O1 C14 119.0(3) . . ?
C12 O2 C15 117.5(3) . . ?
C19 O3 H3 109.5 . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 N1 121.3(3) . . ?
C6 C1 N1 120.3(4) . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 C7 123.8(3) . . ?
C5 C4 C7 119.5(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C16 111.5(3) . . ?
C8 C7 C4 111.9(3) . . ?
C16 C7 C4 113.6(3) . . ?
C8 C7 H7 106.4 . . ?
C16 C7 H7 106.4 . . ?
C4 C7 H7 106.4 . . ?
C13 C8 C9 117.9(4) . . ?
C13 C8 C7 122.0(3) . . ?
C9 C8 C7 120.1(3) . . ?
O1 C9 C10 123.6(3) . . ?
O1 C9 C8 116.0(4) . . ?
C10 C9 C8 120.4(4) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
O2 C12 C11 125.5(4) . . ?
O2 C12 C13 115.4(4) . . ?
C11 C12 C13 119.0(4) . . ?
C12 C13 C8 122.2(4) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.4(3) . . ?
C21 C16 C7 123.3(3) . . ?
C17 C16 C7 118.3(3) . . ?
C16 C17 C18 123.0(3) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 115.7(3) . . ?
C17 C18 C22 122.0(3) . . ?
C19 C18 C22 122.2(3) . . ?
O3 C19 C20 115.6(3) . . ?
O3 C19 C18 120.1(3) . . ?
C20 C19 C18 124.3(3) . . ?
C21 C20 C19 115.7(3) . . ?
C21 C20 C26 121.7(3) . . ?
C19 C20 C26 122.6(3) . . ?
C16 C21 C20 122.9(3) . . ?
C16 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C24 C22 C23 105.8(3) . . ?
C24 C22 C25 109.3(3) . . ?
C23 C22 C25 106.7(3) . . ?
C24 C22 C18 112.1(3) . . ?
C23 C22 C18 111.2(3) . . ?
C25 C22 C18 111.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C27 106.6(3) . . ?
C29 C26 C20 111.6(3) . . ?
C27 C26 C20 111.1(3) . . ?
C29 C26 C28 106.5(3) . . ?
C27 C26 C28 110.3(3) . . ?
C20 C26 C28 110.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 -3.9(6) . . . . ?
N1 C1 C2 C3 177.5(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C2 C3 C4 C7 -174.5(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C7 C4 C5 C6 175.8(3) . . . . ?
C4 C5 C6 C1 -2.6(6) . . . . ?
C2 C1 C6 C5 5.1(6) . . . . ?
N1 C1 C6 C5 -176.3(3) . . . . ?
C3 C4 C7 C8 -3.0(5) . . . . ?
C5 C4 C7 C8 -179.7(3) . . . . ?
C3 C4 C7 C16 -130.4(4) . . . . ?
C5 C4 C7 C16 52.8(4) . . . . ?
C16 C7 C8 C13 34.9(4) . . . . ?
C4 C7 C8 C13 -93.6(4) . . . . ?
C16 C7 C8 C9 -144.9(3) . . . . ?
C4 C7 C8 C9 86.6(4) . . . . ?
C14 O1 C9 C10 -5.3(5) . . . . ?
C14 O1 C9 C8 173.4(3) . . . . ?
C13 C8 C9 O1 179.7(3) . . . . ?
C7 C8 C9 O1 -0.5(4) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
O1 C9 C10 C11 179.8(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C15 O2 C12 C11 -0.4(5) . . . . ?
C15 O2 C12 C13 -178.9(3) . . . . ?
C10 C11 C12 O2 179.5(3) . . . . ?
C10 C11 C12 C13 -2.1(5) . . . . ?
O2 C12 C13 C8 -179.7(3) . . . . ?
C11 C12 C13 C8 1.7(5) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
C7 C8 C13 C12 -179.7(3) . . . . ?
C8 C7 C16 C21 -95.5(4) . . . . ?
C4 C7 C16 C21 32.1(5) . . . . ?
C8 C7 C16 C17 82.3(4) . . . . ?
C4 C7 C16 C17 -150.0(3) . . . . ?
C21 C16 C17 C18 0.4(5) . . . . ?
C7 C16 C17 C18 -177.6(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C16 C17 C18 C22 -176.5(3) . . . . ?
C17 C18 C19 O3 178.6(3) . . . . ?
C22 C18 C19 O3 -4.4(5) . . . . ?
C17 C18 C19 C20 -2.1(5) . . . . ?
C22 C18 C19 C20 174.9(3) . . . . ?
O3 C19 C20 C21 -178.1(3) . . . . ?
C18 C19 C20 C21 2.6(5) . . . . ?
O3 C19 C20 C26 2.9(5) . . . . ?
C18 C19 C20 C26 -176.4(4) . . . . ?
C17 C16 C21 C20 0.1(5) . . . . ?
C7 C16 C21 C20 178.0(3) . . . . ?
C19 C20 C21 C16 -1.5(5) . . . . ?
C26 C20 C21 C16 177.5(4) . . . . ?
C17 C18 C22 C24 -121.2(4) . . . . ?
C19 C18 C22 C24 62.0(5) . . . . ?
C17 C18 C22 C23 -3.0(5) . . . . ?
C19 C18 C22 C23 -179.8(4) . . . . ?
C17 C18 C22 C25 115.9(4) . . . . ?
C19 C18 C22 C25 -60.9(5) . . . . ?
C21 C20 C26 C29 -3.3(5) . . . . ?
C19 C20 C26 C29 175.6(4) . . . . ?
C21 C20 C26 C27 115.6(4) . . . . ?
C19 C20 C26 C27 -65.5(4) . . . . ?
C21 C20 C26 C28 -121.7(4) . . . . ?
C19 C20 C26 C28 57.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.055
