# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1828118'
loop_
_audit_author_name
_audit_author_address
'Hao S' "_?????-???'f"
_audit_update_record             
;
2018-03-07 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H27 N O2'
_chemical_formula_sum            'C34 H27 N O2'
_chemical_formula_weight         481.57

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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   15.321(17)
_cell_length_b                   12.734(14)
_cell_length_c                   13.342(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.00(2)
_cell_angle_gamma                90.00
_cell_volume                     2502(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2110
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13625
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4926
_reflns_number_gt                2423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP

_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)+(0.0457P)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       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4926
_refine_ls_number_parameters     334
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      1.271
_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 0.06718(15) 0.60805(16) 0.1684(2) 0.0606(7) Uani 1 1 d . . .
O1 O 0.00513(14) 0.76416(14) 0.24870(19) 0.0799(7) Uani 1 1 d . . .
H1 H 0.0353 0.7349 0.2148 0.120 Uiso 1 1 calc R . .
O2 O -0.14533(14) 0.48924(18) 0.45829(19) 0.0879(7) Uani 1 1 d . . .
C1 C 0.12040(17) 0.56721(19) 0.1090(2) 0.0541(7) Uani 1 1 d . . .
C2 C 0.18332(13) 0.49032(13) 0.14485(17) 0.0565(7) Uani 1 1 d . . .
H2 H 0.1894 0.4607 0.2102 0.068 Uiso 1 1 calc R . .
C3 C 0.23645(13) 0.45719(13) 0.08631(17) 0.0553(7) Uani 1 1 d R . .
H3 H 0.2780 0.4035 0.1111 0.066 Uiso 1 1 d R . .
C4 C 0.23096(17) 0.50007(18) -0.0080(2) 0.0513(7) Uani 1 1 d . . .
C5 C 0.16570(18) 0.57464(19) -0.0443(2) 0.0590(8) Uani 1 1 d . . .
H5 H 0.1580 0.6027 -0.1106 0.071 Uiso 1 1 calc R . .
C6 C 0.11248(18) 0.6081(2) 0.0142(3) 0.0611(8) Uani 1 1 d . . .
H6 H 0.0696 0.6602 -0.0113 0.073 Uiso 1 1 calc R . .
C7 C 0.29184(17) 0.46732(19) -0.0689(2) 0.0532(7) Uani 1 1 d . . .
C8 C 0.33588(17) 0.5364(2) -0.1101(2) 0.0567(7) Uani 1 1 d . . .
C9 C 0.33944(17) 0.6477(2) -0.0813(3) 0.0596(8) Uani 1 1 d D . .
C10 C 0.36623(18) 0.6786(2) 0.0188(3) 0.0674(9) Uani 1 1 d . . .
H10 H 0.3838 0.6284 0.0712 0.081 Uiso 1 1 calc R . .
C11 C 0.3681(2) 0.7814(3) 0.0447(3) 0.0833(10) Uani 1 1 d . . .
H11 H 0.3868 0.8014 0.1144 0.100 Uiso 1 1 calc R . .
C12 C 0.3430(3) 0.8547(3) -0.0297(4) 0.0980(13) Uani 1 1 d . . .
H12 H 0.3436 0.9253 -0.0117 0.118 Uiso 1 1 calc R . .
C13 C 0.3173(2) 0.8265(3) -0.1295(4) 0.0998(13) Uani 1 1 d . . .
H13 H 0.3001 0.8778 -0.1807 0.120 Uiso 1 1 calc R . .
C14 C 0.3159(2) 0.7242(3) -0.1578(3) 0.0816(10) Uani 1 1 d D . .
H14 H 0.2992 0.7056 -0.2279 0.098 Uiso 1 1 calc R . .
C15 C 0.38375(19) 0.5088(2) -0.1852(2) 0.0612(8) Uani 1 1 d D . .
C16 C 0.4681(2) 0.5443(2) -0.1804(3) 0.0784(9) Uani 1 1 d . . .
H16 H 0.4966 0.5903 -0.1274 0.094 Uiso 1 1 calc R . .
C17 C 0.5118(2) 0.5148(3) -0.2507(4) 0.0977(12) Uani 1 1 d . . .
H17 H 0.5700 0.5395 -0.2454 0.117 Uiso 1 1 calc R . .
C18 C 0.4712(3) 0.4499(3) -0.3281(4) 0.1049(13) Uani 1 1 d . . .
H18 H 0.5016 0.4288 -0.3761 0.126 Uiso 1 1 calc R . .
C19 C 0.3876(3) 0.4153(3) -0.3370(3) 0.0948(11) Uani 1 1 d . . .
H19 H 0.3602 0.3704 -0.3916 0.114 Uiso 1 1 calc R . .
C20 C 0.3428(2) 0.4432(2) -0.2700(3) 0.0731(9) Uani 1 1 d D . .
H20 H 0.2837 0.4195 -0.2788 0.088 Uiso 1 1 calc R . .
C21 C 0.29926(18) 0.35360(19) -0.0818(2) 0.0532(7) Uani 1 1 d . . .
C22 C 0.38136(19) 0.3061(2) -0.0707(2) 0.0631(8) Uani 1 1 d . . .
H22 H 0.4342 0.3461 -0.0524 0.076 Uiso 1 1 calc R . .
C23 C 0.3866(2) 0.2026(2) -0.0859(2) 0.0742(9) Uani 1 1 d . . .
H23 H 0.4429 0.1714 -0.0789 0.089 Uiso 1 1 calc R . .
C24 C 0.3114(3) 0.1438(2) -0.1112(3) 0.0782(10) Uani 1 1 d . . .
H24 H 0.3155 0.0723 -0.1232 0.094 Uiso 1 1 calc R . .
C25 C 0.2299(2) 0.1876(2) -0.1193(2) 0.0739(9) Uani 1 1 d . . .
H25 H 0.1779 0.1462 -0.1351 0.089 Uiso 1 1 calc R . .
C26 C 0.22382(19) 0.2928(2) -0.1043(2) 0.0616(8) Uani 1 1 d . . .
H26 H 0.1675 0.3231 -0.1096 0.074 Uiso 1 1 calc R . .
C27 C 0.03354(18) 0.5489(2) 0.2224(2) 0.0599(8) Uani 1 1 d . . .
H27 H 0.0425 0.4768 0.2194 0.072 Uiso 1 1 calc R . .
C28 C -0.01742(16) 0.5870(2) 0.2879(2) 0.0547(7) Uani 1 1 d . . .
C29 C -0.02972(18) 0.6929(2) 0.2988(2) 0.0599(8) Uani 1 1 d . . .
C30 C -0.07995(19) 0.7259(2) 0.3611(3) 0.0695(9) Uani 1 1 d . . .
H30 H -0.0891 0.7974 0.3683 0.083 Uiso 1 1 calc R . .
C31 C -0.11675(19) 0.6567(3) 0.4126(3) 0.0726(9) Uani 1 1 d . . .
H31 H -0.1510 0.6806 0.4557 0.087 Uiso 1 1 calc R . .
C32 C -0.10495(18) 0.5513(2) 0.4031(3) 0.0653(8) Uani 1 1 d . . .
C33 C -0.05563(18) 0.5175(2) 0.3410(2) 0.0610(8) Uani 1 1 d . . .
H33 H -0.0473 0.4459 0.3339 0.073 Uiso 1 1 calc R . .
C34 C -0.1365(2) 0.3815(2) 0.4487(3) 0.0941(12) Uani 1 1 d . . .
H34A H -0.1637 0.3610 0.3777 0.141 Uiso 1 1 calc R . .
H34B H -0.1663 0.3459 0.4934 0.141 Uiso 1 1 calc R . .
H34C H -0.0733 0.3631 0.4682 0.141 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 C27 1.249(3) . ?
N1 C1 1.385(3) . ?
O1 C29 1.324(3) . ?
O1 H1 0.8200 . ?
O2 C32 1.342(3) . ?
O2 C34 1.388(3) . ?
C1 C6 1.342(4) . ?
C1 C2 1.365(3) . ?
C2 C3 1.3421 . ?
C2 H2 0.9300 . ?
C3 C4 1.353(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(3) . ?
C4 C7 1.457(4) . ?
C5 C6 1.344(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.317(3) . ?
C7 C21 1.466(4) . ?
C8 C15 1.439(4) . ?
C8 C9 1.465(4) . ?
C9 C10 1.343(4) . ?
C9 C14 1.385(4) . ?
C10 C11 1.353(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.339(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.329(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.354(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.354(4) . ?
C15 C20 1.407(4) . ?
C16 C17 1.347(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.334(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.328(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.318(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.354(3) . ?
C21 C22 1.366(4) . ?
C22 C23 1.340(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.336(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.344(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.408(4) . ?
C27 H27 0.9300 . ?
C28 C33 1.362(4) . ?
C28 C29 1.375(4) . ?
C29 C30 1.346(4) . ?
C30 C31 1.334(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.337(4) . ?
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
C27 N1 C1 120.4(2) . . ?
C29 O1 H1 109.5 . . ?
C32 O2 C34 117.3(3) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 N1 118.6(3) . . ?
C2 C1 N1 122.7(3) . . ?
C3 C2 C1 120.33(17) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.49(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C7 121.2(2) . . ?
C5 C4 C7 121.3(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C4 121.4(2) . . ?
C8 C7 C21 123.1(3) . . ?
C4 C7 C21 115.5(2) . . ?
C7 C8 C15 123.0(3) . . ?
C7 C8 C9 121.6(3) . . ?
C15 C8 C9 115.5(2) . . ?
C10 C9 C14 118.2(3) . . ?
C10 C9 C8 121.5(3) . . ?
C14 C9 C8 120.3(3) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C16 C15 C20 116.4(3) . . ?
C16 C15 C8 123.3(3) . . ?
C20 C15 C8 120.3(3) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 C7 120.1(2) . . ?
C22 C21 C7 121.5(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 C28 122.5(3) . . ?
N1 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C33 C28 C29 119.4(3) . . ?
C33 C28 C27 119.3(3) . . ?
C29 C28 C27 121.3(3) . . ?
O1 C29 C30 118.5(3) . . ?
O1 C29 C28 122.2(3) . . ?
C30 C29 C28 119.3(3) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 O2 125.2(3) . . ?
C33 C32 C31 119.1(3) . . ?
O2 C32 C31 115.8(3) . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
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
C27 N1 C1 C6 141.4(3) . . . . ?
C27 N1 C1 C2 -41.5(4) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
N1 C1 C2 C3 -176.56(17) . . . . ?
C1 C2 C3 C4 1.54(16) . . . . ?
C2 C3 C4 C5 -3.5(3) . . . . ?
C2 C3 C4 C7 176.97(16) . . . . ?
C3 C4 C5 C6 3.6(4) . . . . ?
C7 C4 C5 C6 -176.9(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
N1 C1 C6 C5 176.8(2) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C3 C4 C7 C8 -131.0(3) . . . . ?
C5 C4 C7 C8 49.5(4) . . . . ?
C3 C4 C7 C21 49.7(3) . . . . ?
C5 C4 C7 C21 -129.8(3) . . . . ?
C4 C7 C8 C15 -168.8(3) . . . . ?
C21 C7 C8 C15 10.4(4) . . . . ?
C4 C7 C8 C9 11.5(4) . . . . ?
C21 C7 C8 C9 -169.3(2) . . . . ?
C7 C8 C9 C10 52.6(4) . . . . ?
C15 C8 C9 C10 -127.1(3) . . . . ?
C7 C8 C9 C14 -128.1(3) . . . . ?
C15 C8 C9 C14 52.2(4) . . . . ?
C14 C9 C10 C11 1.6(4) . . . . ?
C8 C9 C10 C11 -179.1(2) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C9 1.6(5) . . . . ?
C10 C9 C14 C13 -2.4(4) . . . . ?
C8 C9 C14 C13 178.3(3) . . . . ?
C7 C8 C15 C16 -135.1(3) . . . . ?
C9 C8 C15 C16 44.6(4) . . . . ?
C7 C8 C15 C20 46.0(4) . . . . ?
C9 C8 C15 C20 -134.3(3) . . . . ?
C20 C15 C16 C17 -2.8(5) . . . . ?
C8 C15 C16 C17 178.4(3) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C15 -1.7(6) . . . . ?
C16 C15 C20 C19 3.2(5) . . . . ?
C8 C15 C20 C19 -177.9(3) . . . . ?
C8 C7 C21 C26 -135.8(3) . . . . ?
C4 C7 C21 C26 43.5(4) . . . . ?
C8 C7 C21 C22 44.8(4) . . . . ?
C4 C7 C21 C22 -136.0(3) . . . . ?
C26 C21 C22 C23 2.7(4) . . . . ?
C7 C21 C22 C23 -177.9(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C22 C21 C26 C25 -2.5(4) . . . . ?
C7 C21 C26 C25 178.1(3) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C1 N1 C27 C28 176.9(2) . . . . ?
N1 C27 C28 C33 177.0(3) . . . . ?
N1 C27 C28 C29 -2.7(4) . . . . ?
C33 C28 C29 O1 -179.5(3) . . . . ?
C27 C28 C29 O1 0.1(4) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
C27 C28 C29 C30 179.1(3) . . . . ?
O1 C29 C30 C31 179.7(3) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C34 O2 C32 C33 -1.2(4) . . . . ?
C34 O2 C32 C31 178.6(3) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C30 C31 C32 O2 -179.8(3) . . . . ?
O2 C32 C33 C28 179.9(3) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
C27 C28 C33 C32 -179.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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_exp_277
_database_code_depnum_ccdc_archive 'CCDC 1846931'
loop_
_audit_author_name
_audit_author_address
'H S'
;China University of Mining and Technology
China
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H27 N O2'
_chemical_formula_sum            'C34 H27 N O2'
_chemical_formula_weight         481.56

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.0680(9)
_cell_length_b                   22.1154(12)
_cell_length_c                   6.8408(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.044(5)
_cell_angle_gamma                90
_cell_volume                     2580.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3456
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      27.67

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26622
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.583
_diffrn_reflns_theta_max         29.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6547
_reflns_number_gt                5020
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0564P)²+0.7853P] 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_number_reflns         6547
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
N1 N 0.49292(6) 0.76404(5) 0.62603(15) 0.0234(2) Uani 1 1 d . . . . .
O1 O 0.43113(6) 0.87289(5) 0.59769(17) 0.0365(3) Uani 1 1 d . . . . .
H1 H 0.4648 0.8477 0.6273 0.055 Uiso 1 1 calc R U . . .
O2 O 0.14712(6) 0.76678(5) 0.38980(16) 0.0365(3) Uani 1 1 d . . . . .
C1 C 0.55783(7) 0.72427(6) 0.65255(18) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.63193(7) 0.74708(6) 0.61565(19) 0.0233(3) Uani 1 1 d . . . . .
H2 H 0.6375 0.7873 0.5789 0.028 Uiso 1 1 calc R U . . .
C3 C 0.69734(7) 0.71008(6) 0.63351(19) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.7465 0.7259 0.6085 0.028 Uiso 1 1 calc R U . . .
C4 C 0.69073(7) 0.64956(6) 0.68840(18) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.61630(7) 0.62795(6) 0.73266(18) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.6109 0.5882 0.7742 0.027 Uiso 1 1 calc R U . . .
C6 C 0.55071(7) 0.66458(6) 0.71582(18) 0.0226(3) Uani 1 1 d . . . . .
H6 H 0.5018 0.6494 0.7467 0.027 Uiso 1 1 calc R U . . .
C7 C 0.76174(7) 0.61028(6) 0.70224(19) 0.0230(3) Uani 1 1 d . . . . .
C8 C 0.76307(8) 0.55437(6) 0.6227(2) 0.0251(3) Uani 1 1 d . . . . .
C9 C 0.69665(8) 0.53085(6) 0.4959(2) 0.0254(3) Uani 1 1 d . . . . .
C10 C 0.66095(10) 0.47635(7) 0.5423(2) 0.0374(4) Uani 1 1 d . . . . .
H10 H 0.6810 0.4535 0.6465 0.045 Uiso 1 1 calc R U . . .
C11 C 0.59582(11) 0.45575(8) 0.4349(3) 0.0484(4) Uani 1 1 d . . . . .
H11 H 0.5714 0.4200 0.4702 0.058 Uiso 1 1 calc R U . . .
C12 C 0.56731(10) 0.48822(9) 0.2760(3) 0.0496(5) Uani 1 1 d . . . . .
H12 H 0.5241 0.4741 0.2029 0.059 Uiso 1 1 calc R U . . .
C13 C 0.60291(10) 0.54167(9) 0.2254(2) 0.0432(4) Uani 1 1 d . . . . .
H13 H 0.5837 0.5635 0.1178 0.052 Uiso 1 1 calc R U . . .
C14 C 0.66734(9) 0.56298(7) 0.3346(2) 0.0339(3) Uani 1 1 d . . . . .
H14 H 0.6911 0.5991 0.2994 0.041 Uiso 1 1 calc R U . . .
C15 C 0.83064(8) 0.51215(6) 0.6544(2) 0.0283(3) Uani 1 1 d . . . . .
C16 C 0.86145(9) 0.49932(7) 0.8408(2) 0.0353(3) Uani 1 1 d . . . . .
H16 H 0.8395 0.5170 0.9493 0.042 Uiso 1 1 calc R U . . .
C17 C 0.92476(10) 0.46030(7) 0.8661(3) 0.0444(4) Uani 1 1 d . . . . .
H17 H 0.9446 0.4518 0.9915 0.053 Uiso 1 1 calc R U . . .
C18 C 0.95820(10) 0.43413(8) 0.7070(3) 0.0519(5) Uani 1 1 d . . . . .
H18 H 1.0013 0.4088 0.7244 0.062 Uiso 1 1 calc R U . . .
C19 C 0.92749(11) 0.44566(8) 0.5216(3) 0.0533(5) Uani 1 1 d . . . . .
H19 H 0.9498 0.4278 0.4138 0.064 Uiso 1 1 calc R U . . .
C20 C 0.86346(10) 0.48378(7) 0.4954(3) 0.0405(4) Uani 1 1 d . . . . .
H20 H 0.8422 0.4905 0.3701 0.049 Uiso 1 1 calc R U . . .
C21 C 0.83157(7) 0.63789(6) 0.8065(2) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.90374(8) 0.64217(6) 0.7178(2) 0.0276(3) Uani 1 1 d . . . . .
H22 H 0.9094 0.6263 0.5932 0.033 Uiso 1 1 calc R U . . .
C23 C 0.96722(8) 0.66981(6) 0.8137(2) 0.0312(3) Uani 1 1 d . . . . .
H23 H 1.0151 0.6721 0.7536 0.037 Uiso 1 1 calc R U . . .
C24 C 0.95938(8) 0.69386(6) 0.9980(2) 0.0324(3) Uani 1 1 d . . . . .
H24 H 1.0020 0.7124 1.0617 0.039 Uiso 1 1 calc R U . . .
C25 C 0.88820(9) 0.69044(7) 1.0886(2) 0.0323(3) Uani 1 1 d . . . . .
H25 H 0.8829 0.7065 1.2130 0.039 Uiso 1 1 calc R U . . .
C26 C 0.82451(8) 0.66272(6) 0.9920(2) 0.0277(3) Uani 1 1 d . . . . .
H26 H 0.7766 0.6608 1.0523 0.033 Uiso 1 1 calc R U . . .
C27 C 0.42576(7) 0.74252(6) 0.57157(18) 0.0234(3) Uani 1 1 d . . . . .
H27 H 0.4204 0.7010 0.5554 0.028 Uiso 1 1 calc R U . . .
C28 C 0.35777(7) 0.78107(6) 0.53439(18) 0.0235(3) Uani 1 1 d . . . . .
C29 C 0.28554(8) 0.75361(7) 0.48252(18) 0.0257(3) Uani 1 1 d . . . . .
H29 H 0.2816 0.7117 0.4781 0.031 Uiso 1 1 calc R U . . .
C30 C 0.22066(8) 0.78887(7) 0.43832(19) 0.0281(3) Uani 1 1 d . . . . .
C31 C 0.22775(9) 0.85164(7) 0.4389(2) 0.0343(3) Uani 1 1 d . . . . .
H31 H 0.1844 0.8753 0.4046 0.041 Uiso 1 1 calc R U . . .
C32 C 0.29789(9) 0.87919(7) 0.4896(2) 0.0350(3) Uani 1 1 d . . . . .
H32 H 0.3015 0.9211 0.4889 0.042 Uiso 1 1 calc R U . . .
C33 C 0.36358(8) 0.84434(7) 0.54200(19) 0.0275(3) Uani 1 1 d . . . . .
C34 C 0.13612(9) 0.70327(8) 0.4032(2) 0.0362(3) Uani 1 1 d . . . . .
H34A H 0.1681 0.6833 0.3104 0.054 Uiso 1 1 calc R U . . .
H34B H 0.0820 0.6937 0.3753 0.054 Uiso 1 1 calc R U . . .
H34C H 0.1508 0.6899 0.5329 0.054 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
N1 C27 1.2841(17) . ?
N1 C1 1.4210(16) . ?
O1 C33 1.3570(17) . ?
O1 H1 0.8200 . ?
O2 C30 1.3763(17) . ?
O2 C34 1.421(2) . ?
C1 C2 1.3929(18) . ?
C1 C6 1.3959(18) . ?
C2 C3 1.3860(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.3958(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.4005(18) . ?
C4 C7 1.4915(17) . ?
C5 C6 1.3832(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.3515(18) . ?
C7 C21 1.4970(17) . ?
C8 C15 1.4938(18) . ?
C8 C9 1.4958(18) . ?
C9 C14 1.391(2) . ?
C9 C10 1.392(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.391(2) . ?
C15 C16 1.391(2) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.3917(19) . ?
C21 C22 1.3955(19) . ?
C22 C23 1.3883(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.3940(19) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.4551(17) . ?
C27 H27 0.9300 . ?
C28 C33 1.404(2) . ?
C28 C29 1.4083(19) . ?
C29 C30 1.3792(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(2) . ?
C31 C32 1.377(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(2) . ?
C32 H32 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
C27 N1 C1 119.44(12) . . ?
C33 O1 H1 109.5 . . ?
C30 O2 C34 117.19(11) . . ?
C2 C1 C6 119.23(11) . . ?
C2 C1 N1 117.49(11) . . ?
C6 C1 N1 123.28(11) . . ?
C3 C2 C1 120.26(12) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.15(12) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.90(12) . . ?
C3 C4 C7 120.16(11) . . ?
C5 C4 C7 121.93(11) . . ?
C6 C5 C4 121.32(12) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 120.03(11) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C4 122.18(11) . . ?
C8 C7 C21 122.72(12) . . ?
C4 C7 C21 115.09(11) . . ?
C7 C8 C15 122.50(12) . . ?
C7 C8 C9 121.90(12) . . ?
C15 C8 C9 115.60(11) . . ?
C14 C9 C10 118.37(13) . . ?
C14 C9 C8 121.73(13) . . ?
C10 C9 C8 119.86(13) . . ?
C11 C10 C9 120.84(15) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.05(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.91(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.22(15) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.57(15) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 118.39(14) . . ?
C20 C15 C8 119.90(13) . . ?
C16 C15 C8 121.71(14) . . ?
C17 C16 C15 120.54(16) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.39(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.71(16) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.22(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.69(16) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C26 C21 C22 118.42(12) . . ?
C26 C21 C7 120.12(12) . . ?
C22 C21 C7 121.38(12) . . ?
C23 C22 C21 120.70(13) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.15(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.19(13) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.58(14) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.95(13) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N1 C27 C28 122.12(13) . . ?
N1 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C33 C28 C29 119.96(12) . . ?
C33 C28 C27 121.52(12) . . ?
C29 C28 C27 118.48(12) . . ?
C30 C29 C28 120.02(13) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O2 C30 C29 124.77(14) . . ?
O2 C30 C31 115.64(12) . . ?
C29 C30 C31 119.58(13) . . ?
C32 C31 C30 121.09(13) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.23(14) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
O1 C33 C32 118.79(13) . . ?
O1 C33 C28 122.17(12) . . ?
C32 C33 C28 119.04(13) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C34 H34C O2 0.96 2.63 3.3926(19) 137.1 4_576
O1 H1 N1 0.82 1.91 2.6325(15) 146.1 .

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.040

