# 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_Rdpa
_database_code_depnum_ccdc_archive 'CCDC 1896204'
loop_
_audit_author_name
_audit_author_address
R-OBN-Cz
;Nanjing University
China
;
_audit_update_record             
;
2019-02-08 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         ?
_chemical_formula_sum            'C3.15 H2.35 N0.24 O0.12'
_chemical_formula_weight         45.55

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.116(2)
_cell_length_b                   12.611(3)
_cell_length_c                   34.215(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3933.4(17)
_cell_formula_units_Z            66
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5250
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.33

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1579
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9992
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24966
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         27.76
_reflns_number_total             9157
_reflns_number_gt                6118
_reflns_threshold_expression     >2sigma(I)

_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-2014 (Sheldrick 2014)'
_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)+(0.0628P)²+3.2014P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_number_reflns         9157
_refine_ls_number_parameters     542
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1813
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_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
O61 O -0.3608(3) -0.24357(18) -0.06690(7) 0.0247(6) Uani 1 1 d . . .
O62 O -0.4317(3) -0.34194(17) -0.14245(7) 0.0228(5) Uani 1 1 d . . .
C30 C -0.2437(4) -0.1067(2) -0.10253(11) 0.0218(7) Uani 1 1 d . . .
C32 C -0.2842(4) -0.2788(2) -0.20654(11) 0.0240(8) Uani 1 1 d . . .
C50 C -0.4283(4) -0.5378(3) -0.06216(11) 0.0247(8) Uani 1 1 d . A .
N57 N -0.1307(3) 0.0427(2) -0.13759(9) 0.0225(6) Uani 1 1 d . . .
C24 C -0.2180(4) 0.1132(3) -0.16034(11) 0.0244(8) Uani 1 1 d . . .
N58 N -0.1102(3) -0.0914(2) -0.20511(9) 0.0250(7) Uani 1 1 d . . .
C21 C -0.4002(4) 0.2423(3) -0.20530(12) 0.0361(10) Uani 1 1 d . . .
H21 H -0.4609 0.2849 -0.2205 0.043 Uiso 1 1 calc R . .
C36 C -0.8097(4) -0.2982(3) -0.05347(11) 0.0306(8) Uani 1 1 d . . .
C27 C -0.2756(4) -0.2157(2) -0.17202(10) 0.0203(7) Uani 1 1 d . . .
C46 C -0.3990(4) -0.4335(2) -0.12025(10) 0.0202(7) Uani 1 1 d . . .
C23 C -0.3681(4) 0.1207(3) -0.15250(11) 0.0280(8) Uani 1 1 d . . .
H23 H -0.4079 0.0826 -0.1318 0.034 Uiso 1 1 calc R . .
C28 C -0.3412(4) -0.2558(2) -0.13786(10) 0.0218(7) Uani 1 1 d . . .
C11 C 0.0983(4) -0.1975(3) -0.18341(12) 0.0328(9) Uani 1 1 d . . .
H11 H 0.0333 -0.2495 -0.1750 0.039 Uiso 1 1 calc R . .
C45 C -0.4641(4) -0.4468(2) -0.08417(11) 0.0222(8) Uani 1 1 d . . .
C49 C -0.3392(4) -0.6169(3) -0.07865(11) 0.0270(8) Uani 1 1 d . A .
C18 C -0.3165(4) -0.0279(3) -0.24360(11) 0.0258(8) Uani 1 1 d . . .
H18 H -0.3649 -0.0101 -0.2206 0.031 Uiso 1 1 calc R . .
C13 C -0.1780(4) -0.0728(2) -0.24193(11) 0.0230(7) Uani 1 1 d . . .
N60 N -0.2870(4) -0.3299(3) -0.23451(10) 0.0396(9) Uani 1 1 d . . .
C17 C -0.3837(4) -0.0093(3) -0.27929(12) 0.0331(9) Uani 1 1 d . . .
H17 H -0.4770 0.0205 -0.2801 0.040 Uiso 1 1 calc R . .
C48 C -0.2857(4) -0.6017(3) -0.11657(11) 0.0265(8) Uani 1 1 d . . .
H48 H -0.2304 -0.6552 -0.1281 0.032 Uiso 1 1 calc R . .
C19 C -0.1595(4) 0.1730(3) -0.19050(11) 0.0277(8) Uani 1 1 d . . .
H19 H -0.0595 0.1702 -0.1957 0.033 Uiso 1 1 calc R . .
C38 C -0.5667(4) -0.3636(3) -0.06957(10) 0.0218(7) Uani 1 1 d . . .
C31 C -0.2449(4) -0.0455(3) -0.06738(11) 0.0240(8) Uani 1 1 d . . .
C7 C 0.1412(4) -0.0297(3) -0.21451(11) 0.0272(8) Uani 1 1 d . . .
H7 H 0.1058 0.0309 -0.2268 0.033 Uiso 1 1 calc R . .
C35 C -0.7493(4) -0.2009(3) -0.04411(12) 0.0335(9) Uani 1 1 d . . .
H35 H -0.8096 -0.1471 -0.0347 0.040 Uiso 1 1 calc R . .
N59 N -0.2555(4) 0.0057(3) -0.03957(11) 0.0404(9) Uani 1 1 d . . .
C51 C -0.4792(5) -0.5477(3) -0.02004(12) 0.0335(9) Uani 1 1 d . . .
H51A H -0.4262 -0.4965 -0.0043 0.040 Uiso 0.67(2) 1 calc PR A 1
H51B H -0.5825 -0.5299 -0.0187 0.040 Uiso 0.67(2) 1 calc PR A 1
C25 C -0.1830(4) -0.0635(2) -0.13715(11) 0.0216(7) Uani 1 1 d . . .
C52 C -0.2987(5) -0.7171(3) -0.05680(13) 0.0393(10) Uani 1 1 d . . .
H52A H -0.3493 -0.7764 -0.0689 0.047 Uiso 0.67(2) 1 calc PR A 1
H52B H -0.1942 -0.7292 -0.0598 0.047 Uiso 0.67(2) 1 calc PR A 1
C29 C -0.3180(4) -0.2036(2) -0.10249(10) 0.0217(7) Uani 1 1 d . . .
C12 C 0.0455(4) -0.1070(3) -0.20139(10) 0.0225(8) Uani 1 1 d . . .
C6 C 0.0390(4) 0.1801(3) -0.11575(12) 0.0315(9) Uani 1 1 d . . .
H6 H -0.0318 0.2312 -0.1210 0.038 Uiso 1 1 calc R . .
C37 C -0.7199(4) -0.3818(3) -0.06544(11) 0.0273(8) Uani 1 1 d . . .
C47 C -0.3119(4) -0.5110(3) -0.13725(11) 0.0258(8) Uani 1 1 d . . .
H47 H -0.2725 -0.5015 -0.1621 0.031 Uiso 1 1 calc R . .
C5 C 0.0070(4) 0.0729(3) -0.12164(11) 0.0256(8) Uani 1 1 d . . .
C26 C -0.1925(4) -0.1222(2) -0.17152(10) 0.0200(7) Uani 1 1 d . . .
C3 C 0.2499(4) 0.0310(3) -0.09882(13) 0.0385(10) Uani 1 1 d . . .
H3 H 0.3208 -0.0195 -0.0929 0.046 Uiso 1 1 calc R . .
C14 C -0.1061(5) -0.0983(3) -0.27644(12) 0.0360(10) Uani 1 1 d . . .
H14 H -0.0129 -0.1282 -0.2757 0.043 Uiso 1 1 calc R . .
C4 C 0.1127(4) -0.0018(3) -0.11239(11) 0.0299(9) Uani 1 1 d . . .
H4 H 0.0924 -0.0737 -0.1152 0.036 Uiso 1 1 calc R . .
C8 C 0.2918(4) -0.0439(3) -0.20909(12) 0.0352(9) Uani 1 1 d . . .
H8 H 0.3570 0.0073 -0.2181 0.042 Uiso 1 1 calc R . .
C34 C -0.5998(4) -0.1820(3) -0.04854(11) 0.0295(8) Uani 1 1 d . . .
H34 H -0.5591 -0.1165 -0.0424 0.035 Uiso 1 1 calc R . .
C40 C -0.5143(4) -0.2636(3) -0.06237(11) 0.0244(8) Uani 1 1 d . . .
C41 C -0.9755(4) -0.3099(3) -0.05150(14) 0.0403(10) Uani 1 1 d . . .
H41A H -1.0101 -0.2781 -0.0274 0.048 Uiso 1 1 calc R . .
H41B H -1.0187 -0.2708 -0.0730 0.048 Uiso 1 1 calc R . .
C10 C 0.2499(4) -0.2110(3) -0.17781(13) 0.0412(11) Uani 1 1 d . . .
H10 H 0.2860 -0.2717 -0.1657 0.049 Uiso 1 1 calc R . .
C22 C -0.4576(4) 0.1838(3) -0.17506(12) 0.0335(9) Uani 1 1 d . . .
H22 H -0.5576 0.1868 -0.1698 0.040 Uiso 1 1 calc R . .
C2 C 0.2818(4) 0.1367(3) -0.09413(13) 0.0381(10) Uani 1 1 d . . .
H2 H 0.3741 0.1578 -0.0856 0.046 Uiso 1 1 calc R . .
C44 C -0.7850(4) -0.4884(3) -0.07505(13) 0.0359(9) Uani 1 1 d . . .
H44A H -0.7667 -0.5364 -0.0534 0.043 Uiso 1 1 calc R . .
H44B H -0.7355 -0.5169 -0.0978 0.043 Uiso 1 1 calc R . .
C20 C -0.2501(4) 0.2372(3) -0.21307(13) 0.0345(9) Uani 1 1 d . . .
H20 H -0.2106 0.2769 -0.2334 0.041 Uiso 1 1 calc R . .
C42 C -1.0290(5) -0.4231(4) -0.05325(17) 0.0579(14) Uani 1 1 d . . .
H42A H -1.0166 -0.4559 -0.0278 0.069 Uiso 1 1 calc R . .
H42B H -1.1328 -0.4236 -0.0595 0.069 Uiso 1 1 calc R . .
C1 C 0.1761(5) 0.2104(3) -0.10217(13) 0.0381(10) Uani 1 1 d . . .
H1 H 0.1964 0.2820 -0.0985 0.046 Uiso 1 1 calc R . .
C9 C 0.3443(5) -0.1327(3) -0.19060(14) 0.0442(11) Uani 1 1 d . . .
H9 H 0.4447 -0.1402 -0.1866 0.053 Uiso 1 1 calc R . .
C43 C -0.9479(5) -0.4856(4) -0.08302(17) 0.0567(14) Uani 1 1 d . . .
H43A H -0.9647 -0.4548 -0.1086 0.068 Uiso 1 1 calc R . .
H43B H -0.9856 -0.5575 -0.0834 0.068 Uiso 1 1 calc R . .
C16 C -0.3132(5) -0.0346(4) -0.31335(13) 0.0455(11) Uani 1 1 d . . .
H16 H -0.3583 -0.0222 -0.3373 0.055 Uiso 1 1 calc R . .
C15 C -0.1739(5) -0.0790(4) -0.31200(13) 0.0496(12) Uani 1 1 d . . .
H15 H -0.1257 -0.0960 -0.3351 0.059 Uiso 1 1 calc R . .
C53 C -0.3343(17) -0.7164(9) -0.0139(3) 0.052(3) Uani 0.67(2) 1 d PU A 1
H53A H -0.3506 -0.7890 -0.0056 0.062 Uiso 0.67(2) 1 calc PR A 1
H53B H -0.2494 -0.6901 0.0002 0.062 Uiso 0.67(2) 1 calc PR A 1
C56 C -0.458(2) -0.6552(11) -0.0030(4) 0.079(5) Uani 0.67(2) 1 d PU A 1
H56A H -0.4545 -0.6471 0.0252 0.095 Uiso 0.67(2) 1 calc PR A 1
H56B H -0.5444 -0.6966 -0.0090 0.095 Uiso 0.67(2) 1 calc PR A 1
C55 C -0.390(2) -0.6182(12) 0.0029(5) 0.030(4) Uani 0.33(2) 1 d P A 2
H55A H -0.4287 -0.6244 0.0292 0.036 Uiso 0.33(2) 1 calc PR A 2
H55B H -0.2900 -0.5927 0.0042 0.036 Uiso 0.33(2) 1 calc PR A 2
C54 C -0.398(2) -0.7329(13) -0.0198(7) 0.032(4) Uani 0.33(2) 1 d P A 2
H54A H -0.3597 -0.7893 -0.0034 0.038 Uiso 0.33(2) 1 calc PR A 2
H54B H -0.4975 -0.7500 -0.0272 0.038 Uiso 0.33(2) 1 calc PR 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
O61 C29 1.374(4) . ?
O61 C40 1.431(4) . ?
O62 C28 1.373(4) . ?
O62 C46 1.414(4) . ?
C30 C29 1.397(4) . ?
C30 C25 1.416(5) . ?
C30 C31 1.429(5) . ?
C32 N60 1.154(4) . ?
C32 C27 1.426(5) . ?
C50 C49 1.405(5) . ?
C50 C45 1.411(5) . ?
C50 C51 1.519(5) . ?
N57 C5 1.421(4) . ?
N57 C25 1.422(4) . ?
N57 C24 1.425(4) . ?
C24 C19 1.384(5) . ?
C24 C23 1.397(5) . ?
N58 C13 1.423(5) . ?
N58 C26 1.427(4) . ?
N58 C12 1.438(4) . ?
C21 C22 1.374(5) . ?
C21 C20 1.395(6) . ?
C36 C35 1.382(5) . ?
C36 C37 1.397(5) . ?
C36 C41 1.520(5) . ?
C27 C26 1.401(4) . ?
C27 C28 1.407(5) . ?
C46 C45 1.380(5) . ?
C46 C47 1.387(5) . ?
C23 C22 1.377(5) . ?
C28 C29 1.394(5) . ?
C11 C12 1.383(5) . ?
C11 C10 1.405(5) . ?
C45 C38 1.492(5) . ?
C49 C48 1.399(5) . ?
C49 C52 1.514(5) . ?
C18 C13 1.385(5) . ?
C18 C17 1.386(5) . ?
C13 C14 1.388(5) . ?
C17 C16 1.369(6) . ?
C48 C47 1.366(5) . ?
C19 C20 1.391(5) . ?
C38 C40 1.370(5) . ?
C38 C37 1.422(5) . ?
C31 N59 1.154(5) . ?
C7 C12 1.383(5) . ?
C7 C8 1.396(5) . ?
C35 C34 1.392(5) . ?
C51 C55 1.436(18) . ?
C51 C56 1.489(10) . ?
C25 C26 1.392(5) . ?
C52 C53 1.502(12) . ?
C52 C54 1.57(2) . ?
C6 C1 1.387(5) . ?
C6 C5 1.398(5) . ?
C37 C44 1.506(5) . ?
C5 C4 1.384(5) . ?
C3 C2 1.373(5) . ?
C3 C4 1.397(5) . ?
C14 C15 1.386(6) . ?
C8 C9 1.372(6) . ?
C34 C40 1.375(5) . ?
C41 C42 1.509(6) . ?
C10 C9 1.382(6) . ?
C2 C1 1.367(6) . ?
C44 C43 1.510(6) . ?
C42 C43 1.485(7) . ?
C16 C15 1.389(6) . ?
C53 C56 1.414(17) . ?
C55 C54 1.64(3) . ?

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
C29 O61 C40 116.0(3) . . ?
C28 O62 C46 117.2(2) . . ?
C29 C30 C25 121.8(3) . . ?
C29 C30 C31 117.9(3) . . ?
C25 C30 C31 120.0(3) . . ?
N60 C32 C27 178.1(4) . . ?
C49 C50 C45 119.8(3) . . ?
C49 C50 C51 119.9(3) . . ?
C45 C50 C51 120.2(3) . . ?
C5 N57 C25 123.0(3) . . ?
C5 N57 C24 122.4(3) . . ?
C25 N57 C24 114.0(3) . . ?
C19 C24 C23 118.9(3) . . ?
C19 C24 N57 122.2(3) . . ?
C23 C24 N57 118.9(3) . . ?
C13 N58 C26 122.0(3) . . ?
C13 N58 C12 122.0(3) . . ?
C26 N58 C12 114.2(3) . . ?
C22 C21 C20 119.5(4) . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 C41 118.2(3) . . ?
C37 C36 C41 121.5(3) . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 C32 120.6(3) . . ?
C28 C27 C32 117.7(3) . . ?
C45 C46 C47 122.4(3) . . ?
C45 C46 O62 119.3(3) . . ?
C47 C46 O62 118.1(3) . . ?
C22 C23 C24 120.8(4) . . ?
O62 C28 C29 124.4(3) . . ?
O62 C28 C27 116.4(3) . . ?
C29 C28 C27 119.1(3) . . ?
C12 C11 C10 120.2(4) . . ?
C46 C45 C50 118.5(3) . . ?
C46 C45 C38 118.9(3) . . ?
C50 C45 C38 122.6(3) . . ?
C48 C49 C50 118.4(3) . . ?
C48 C49 C52 119.2(3) . . ?
C50 C49 C52 122.4(3) . . ?
C13 C18 C17 120.5(4) . . ?
C18 C13 C14 119.3(3) . . ?
C18 C13 N58 120.0(3) . . ?
C14 C13 N58 120.7(3) . . ?
C16 C17 C18 120.2(4) . . ?
C47 C48 C49 122.3(3) . . ?
C24 C19 C20 120.2(4) . . ?
C40 C38 C37 118.2(3) . . ?
C40 C38 C45 119.3(3) . . ?
C37 C38 C45 122.3(3) . . ?
N59 C31 C30 175.4(4) . . ?
C12 C7 C8 119.1(3) . . ?
C36 C35 C34 121.1(3) . . ?
C55 C51 C56 31.5(7) . . ?
C55 C51 C50 113.4(8) . . ?
C56 C51 C50 114.0(5) . . ?
C26 C25 C30 118.5(3) . . ?
C26 C25 N57 120.9(3) . . ?
C30 C25 N57 120.1(3) . . ?
C53 C52 C49 115.1(5) . . ?
C53 C52 C54 24.2(6) . . ?
C49 C52 C54 111.4(7) . . ?
O61 C29 C28 123.6(3) . . ?
O61 C29 C30 117.4(3) . . ?
C28 C29 C30 119.1(3) . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 N58 119.8(3) . . ?
C11 C12 N58 119.7(3) . . ?
C1 C6 C5 120.2(3) . . ?
C36 C37 C38 118.9(3) . . ?
C36 C37 C44 120.5(3) . . ?
C38 C37 C44 120.7(3) . . ?
C48 C47 C46 118.2(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 N57 121.3(3) . . ?
C6 C5 N57 120.0(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 N58 120.2(3) . . ?
C27 C26 N58 120.3(3) . . ?
C2 C3 C4 121.1(4) . . ?
C15 C14 C13 119.7(4) . . ?
C5 C4 C3 119.8(3) . . ?
C9 C8 C7 120.6(4) . . ?
C40 C34 C35 117.7(3) . . ?
C38 C40 C34 123.6(3) . . ?
C38 C40 O61 119.0(3) . . ?
C34 C40 O61 117.4(3) . . ?
C42 C41 C36 114.3(4) . . ?
C9 C10 C11 118.8(4) . . ?
C21 C22 C23 120.4(4) . . ?
C1 C2 C3 119.2(4) . . ?
C37 C44 C43 113.9(4) . . ?
C19 C20 C21 120.2(4) . . ?
C43 C42 C41 111.6(4) . . ?
C2 C1 C6 121.0(3) . . ?
C8 C9 C10 120.8(4) . . ?
C42 C43 C44 112.2(4) . . ?
C17 C16 C15 119.7(4) . . ?
C14 C15 C16 120.5(4) . . ?
C56 C53 C52 115.7(11) . . ?
C53 C56 C51 119.8(11) . . ?
C51 C55 C54 105.3(13) . . ?
C52 C54 C55 104.2(13) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.76
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_Sdpa
_database_code_depnum_ccdc_archive 'CCDC 1896205'
loop_
_audit_author_name
_audit_author_address
S-OBN-DPA
;Nanjing University
China
;
_audit_update_record             
;
2019-02-08 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         ?
_chemical_formula_sum            'C4.62 H3.41 N0.36 O0.18'
_chemical_formula_weight         66.78

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.1408(7)
_cell_length_b                   12.6631(9)
_cell_length_c                   34.540(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3998.1(5)
_cell_formula_units_Z            45
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2201
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      18.39

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1578
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27741
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         27.52
_reflns_number_total             9175
_reflns_number_gt                4761
_reflns_threshold_expression     >2sigma(I)

_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-2014 (Sheldrick 2014)'
_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)+(0.0707P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.2(19)
_refine_ls_number_reflns         9175
_refine_ls_number_parameters     542
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.992
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O51 O -0.6396(3) -0.74346(18) -0.06824(6) 0.0396(6) Uani 1 1 d . . .
O52 O -0.5697(2) -0.84299(16) -0.14258(6) 0.0369(6) Uani 1 1 d . . .
C23 C -0.7573(4) -0.6080(3) -0.10391(9) 0.0348(8) Uani 1 1 d U . .
C13 C -0.5348(4) -0.9458(2) -0.08475(9) 0.0333(7) Uani 1 1 d U . .
C41 C -0.7824(4) -0.3881(2) -0.16080(10) 0.0377(8) Uani 1 1 d U . .
C26 C -0.7245(3) -0.7182(2) -0.17179(9) 0.0312(7) Uani 1 1 d U . .
N59 N -0.8711(3) -0.46039(19) -0.13854(8) 0.0375(7) Uani 1 1 d . . .
C22 C -0.6836(4) -0.7048(2) -0.10344(9) 0.0330(7) Uani 1 1 d U . .
C6 C -0.4339(4) -0.8622(2) -0.07066(9) 0.0352(8) Uani 1 1 d U . .
N58 N -0.8900(3) -0.5948(2) -0.20526(8) 0.0378(7) Uani 1 1 d . . .
C53 C -0.7163(4) -0.7810(3) -0.20652(11) 0.0413(9) Uani 1 1 d U . .
C21 C -0.6595(4) -0.7568(2) -0.13839(9) 0.0328(7) Uani 1 1 d U . .
C5 C -0.2817(4) -0.8792(3) -0.06652(10) 0.0431(8) Uani 1 1 d U . .
C14 C -0.5705(4) -1.0361(3) -0.06268(10) 0.0392(8) Uani 1 1 d U A .
C4 C -0.1931(4) -0.7966(3) -0.05345(11) 0.0504(9) Uani 1 1 d U . .
C40 C -0.6344(4) -0.3818(3) -0.15290(11) 0.0445(9) Uani 1 1 d U . .
H40 H -0.5951 -0.4208 -0.1326 0.053 Uiso 1 1 calc R . .
C50 C -0.8224(4) -0.5761(3) -0.24165(10) 0.0378(8) Uani 1 1 d U . .
C30 C -1.0981(4) -0.6995(3) -0.18401(11) 0.0518(10) Uani 1 1 d U . .
H30 H -1.0341 -0.7517 -0.1756 0.062 Uiso 1 1 calc R . .
C25 C -0.8077(3) -0.6246(2) -0.17209(9) 0.0322(7) Uani 1 1 d U . .
C1 C -0.4885(4) -0.7626(3) -0.06337(9) 0.0381(8) Uani 1 1 d U . .
C54 C -0.7579(4) -0.5468(3) -0.06901(11) 0.0456(9) Uani 1 1 d U . .
C12 C -0.6010(3) -0.9337(2) -0.12017(10) 0.0331(7) Uani 1 1 d U . .
C15 C -0.6592(4) -1.1142(3) -0.07859(10) 0.0434(9) Uani 1 1 d U A .
C24 C -0.8179(4) -0.5658(2) -0.13815(10) 0.0341(7) Uani 1 1 d U . .
C31 C -1.0446(4) -0.6097(3) -0.20162(10) 0.0375(8) Uani 1 1 d U . .
C16 C -0.7135(4) -1.1010(3) -0.11615(11) 0.0460(9) Uani 1 1 d U . .
H16 H -0.7683 -1.1548 -0.1273 0.055 Uiso 1 1 calc R . .
C45 C -0.6846(4) -0.5309(3) -0.24372(10) 0.0416(8) Uani 1 1 d U . .
H45 H -0.6357 -0.5128 -0.2211 0.050 Uiso 1 1 calc R . .
C32 C -1.1398(4) -0.5330(3) -0.21449(10) 0.0451(9) Uani 1 1 d U . .
H32 H -1.1041 -0.4726 -0.2266 0.054 Uiso 1 1 calc R . .
C11 C -0.6877(4) -1.0109(3) -0.13671(10) 0.0425(9) Uani 1 1 d U . .
H11 H -0.7274 -1.0017 -0.1613 0.051 Uiso 1 1 calc R . .
C42 C -0.8397(4) -0.3289(3) -0.19048(11) 0.0446(9) Uani 1 1 d U . .
H42 H -0.9393 -0.3317 -0.1959 0.054 Uiso 1 1 calc R . .
C34 C -1.0055(4) -0.4290(3) -0.12247(10) 0.0382(8) Uani 1 1 d U . .
C27 C -1.2887(4) -0.5464(3) -0.20932(12) 0.0578(11) Uani 1 1 d U . .
H27 H -1.3532 -0.4951 -0.2183 0.069 Uiso 1 1 calc R . .
N56 N -0.7506(5) -0.4963(3) -0.04166(10) 0.0690(10) Uani 1 1 d . . .
C33 C -1.0355(4) -0.3228(3) -0.11585(11) 0.0523(10) Uani 1 1 d U . .
H33 H -0.9647 -0.2720 -0.1211 0.063 Uiso 1 1 calc R . .
C49 C -0.8928(5) -0.6016(4) -0.27581(11) 0.0627(11) Uani 1 1 d U . .
H49 H -0.9856 -0.6317 -0.2752 0.075 Uiso 1 1 calc R . .
C44 C -0.6012(5) -0.2595(3) -0.20458(12) 0.0584(11) Uani 1 1 d U . .
H44 H -0.5409 -0.2164 -0.2194 0.070 Uiso 1 1 calc R . .
C7 C -0.2142(4) -0.9843(3) -0.07624(13) 0.0589(11) Uani 1 1 d U . .
H7A H -0.2421 -1.0345 -0.0563 0.071 Uiso 1 1 calc R . .
H7B H -0.2559 -1.0087 -0.1005 0.071 Uiso 1 1 calc R . .
C39 C -0.5447(4) -0.3182(3) -0.17490(12) 0.0541(10) Uani 1 1 d U . .
H39 H -0.4451 -0.3151 -0.1695 0.065 Uiso 1 1 calc R . .
C17 C -0.6995(5) -1.2146(3) -0.05686(12) 0.0630(11) Uani 1 1 d U . .
H17A H -0.8034 -1.2274 -0.0601 0.076 Uiso 0.602(12) 1 calc PR A 2
H17B H -0.6477 -1.2735 -0.0685 0.076 Uiso 0.602(12) 1 calc PR A 2
N57 N -0.7115(4) -0.8325(3) -0.23367(10) 0.0685(10) Uani 1 1 d . . .
C46 C -0.6196(4) -0.5126(3) -0.27893(11) 0.0550(10) Uani 1 1 d U . .
H46 H -0.5270 -0.4824 -0.2798 0.066 Uiso 1 1 calc R . .
C36 C -1.2471(5) -0.4690(3) -0.09948(13) 0.0624(11) Uani 1 1 d U . .
H36 H -1.3188 -0.5188 -0.0938 0.075 Uiso 1 1 calc R . .
C35 C -1.1125(4) -0.5027(3) -0.11343(10) 0.0495(9) Uani 1 1 d U . .
H35 H -1.0941 -0.5744 -0.1167 0.059 Uiso 1 1 calc R . .
C28 C -1.3420(4) -0.6344(4) -0.19118(13) 0.0678(12) Uani 1 1 d U . .
H28 H -1.4421 -0.6418 -0.1872 0.081 Uiso 1 1 calc R . .
C20 C -0.5169(5) -1.0452(3) -0.02129(10) 0.0539(10) Uani 1 1 d U . .
H20A H -0.4135 -1.0280 -0.0205 0.065 Uiso 0.602(12) 1 calc PR A 2
H20B H -0.5681 -0.9938 -0.0055 0.065 Uiso 0.602(12) 1 calc PR A 2
C2 C -0.4027(4) -0.6819(3) -0.04950(10) 0.0484(9) Uani 1 1 d U . .
H2 H -0.4430 -0.6164 -0.0436 0.058 Uiso 1 1 calc R . .
C37 C -1.2766(5) -0.3644(3) -0.09387(13) 0.0624(11) Uani 1 1 d U . .
H37 H -1.3679 -0.3429 -0.0850 0.075 Uiso 1 1 calc R . .
C3 C -0.2554(5) -0.7005(3) -0.04463(12) 0.0557(10) Uani 1 1 d U . .
H3 H -0.1963 -0.6466 -0.0351 0.067 Uiso 1 1 calc R . .
C38 C -1.1712(5) -0.2926(3) -0.10145(12) 0.0639(11) Uani 1 1 d U . .
H38 H -1.1897 -0.2215 -0.0969 0.077 Uiso 1 1 calc R . .
C29 C -1.2481(5) -0.7117(4) -0.17885(13) 0.0660(12) Uani 1 1 d U . .
H29 H -1.2845 -0.7722 -0.1671 0.079 Uiso 1 1 calc R . .
C10 C -0.0286(4) -0.8093(4) -0.05042(14) 0.0707(12) Uani 1 1 d U . .
H10A H 0.0169 -0.7636 -0.0695 0.085 Uiso 1 1 calc R . .
H10B H 0.0020 -0.7850 -0.0251 0.085 Uiso 1 1 calc R . .
C43 C -0.7488(5) -0.2653(3) -0.21208(12) 0.0559(10) Uani 1 1 d U . .
H43 H -0.7880 -0.2254 -0.2322 0.067 Uiso 1 1 calc R . .
C47 C -0.6890(5) -0.5381(4) -0.31269(12) 0.0738(13) Uani 1 1 d U . .
H47 H -0.6446 -0.5258 -0.3365 0.089 Uiso 1 1 calc R . .
C48 C -0.8254(5) -0.5821(4) -0.31069(12) 0.0809(14) Uani 1 1 d U . .
H48 H -0.8738 -0.5994 -0.3335 0.097 Uiso 1 1 calc R . .
C9 C 0.0280(6) -0.9180(5) -0.05614(19) 0.1064(18) Uani 1 1 d U . .
H9A H 0.1254 -0.9128 -0.0671 0.128 Uiso 1 1 calc R . .
H9B H 0.0377 -0.9508 -0.0309 0.128 Uiso 1 1 calc R . .
C18 C -0.5975(18) -1.2290(10) -0.0208(4) 0.061(2) Uani 0.398(12) 1 d PU A 1
H18A H -0.4974 -1.2423 -0.0288 0.074 Uiso 0.398(12) 1 calc PR A 1
H18B H -0.6307 -1.2871 -0.0048 0.074 Uiso 0.398(12) 1 calc PR A 1
C8 C -0.0551(6) -0.9859(5) -0.0798(2) 0.1117(18) Uani 1 1 d U . .
H8A H -0.0226 -1.0576 -0.0749 0.134 Uiso 1 1 calc R . .
H8B H -0.0310 -0.9700 -0.1066 0.134 Uiso 1 1 calc R . .
C19 C -0.6102(18) -1.1156(10) 0.0027(3) 0.061(2) Uani 0.398(12) 1 d PU A 1
H19A H -0.7105 -1.0907 0.0035 0.073 Uiso 0.398(12) 1 calc PR A 1
H19B H -0.5728 -1.1217 0.0289 0.073 Uiso 0.398(12) 1 calc PR A 1
C19A C -0.5385(13) -1.1519(8) -0.0042(3) 0.072(2) Uani 0.602(12) 1 d PU A 2
H19C H -0.4531 -1.1940 -0.0106 0.087 Uiso 0.602(12) 1 calc PR A 2
H19D H -0.5396 -1.1439 0.0238 0.087 Uiso 0.602(12) 1 calc PR A 2
C18A C -0.6655(14) -1.2119(7) -0.0148(3) 0.073(2) Uani 0.602(12) 1 d PU A 2
H18C H -0.7494 -1.1829 -0.0013 0.088 Uiso 0.602(12) 1 calc PR A 2
H18D H -0.6524 -1.2839 -0.0059 0.088 Uiso 0.602(12) 1 calc PR 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
O51 C22 1.371(4) . ?
O51 C1 1.413(4) . ?
O52 C21 1.373(4) . ?
O52 C12 1.414(4) . ?
C23 C22 1.399(4) . ?
C23 C24 1.411(4) . ?
C23 C54 1.433(5) . ?
C13 C12 1.374(5) . ?
C13 C14 1.413(4) . ?
C13 C6 1.486(4) . ?
C41 C42 1.374(5) . ?
C41 C40 1.382(5) . ?
C41 N59 1.444(4) . ?
C26 C21 1.387(4) . ?
C26 C25 1.408(4) . ?
C26 C53 1.441(5) . ?
N59 C34 1.406(4) . ?
N59 C24 1.421(4) . ?
C22 C21 1.393(4) . ?
C6 C1 1.379(4) . ?
C6 C5 1.415(5) . ?
N58 C50 1.420(4) . ?
N58 C25 1.422(4) . ?
N58 C31 1.432(4) . ?
C53 N57 1.144(4) . ?
C5 C4 1.398(5) . ?
C5 C7 1.504(5) . ?
C14 C15 1.391(5) . ?
C14 C20 1.516(5) . ?
C4 C3 1.378(5) . ?
C4 C10 1.516(5) . ?
C40 C39 1.378(5) . ?
C50 C49 1.382(5) . ?
C50 C45 1.385(5) . ?
C30 C31 1.379(5) . ?
C30 C29 1.391(5) . ?
C25 C24 1.392(4) . ?
C1 C2 1.375(5) . ?
C54 N56 1.142(4) . ?
C12 C11 1.382(4) . ?
C15 C16 1.399(5) . ?
C15 C17 1.522(5) . ?
C31 C32 1.378(5) . ?
C16 C11 1.364(5) . ?
C45 C46 1.373(5) . ?
C32 C27 1.384(5) . ?
C42 C43 1.377(5) . ?
C34 C35 1.388(5) . ?
C34 C33 1.391(5) . ?
C27 C28 1.368(5) . ?
C33 C38 1.390(5) . ?
C49 C48 1.375(5) . ?
C44 C39 1.368(5) . ?
C44 C43 1.376(6) . ?
C7 C8 1.460(6) . ?
C17 C18A 1.485(9) . ?
C17 C18 1.566(14) . ?
C46 C47 1.366(6) . ?
C36 C37 1.366(6) . ?
C36 C35 1.389(5) . ?
C28 C29 1.370(6) . ?
C20 C19 1.486(12) . ?
C20 C19A 1.488(8) . ?
C2 C3 1.377(5) . ?
C37 C38 1.350(6) . ?
C10 C9 1.483(7) . ?
C47 C48 1.367(6) . ?
C9 C8 1.409(7) . ?
C18 C19 1.65(2) . ?
C19A C18A 1.436(13) . ?

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
C22 O51 C1 117.0(2) . . ?
C21 O52 C12 117.8(2) . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 C54 117.8(3) . . ?
C24 C23 C54 119.9(3) . . ?
C12 C13 C14 118.0(3) . . ?
C12 C13 C6 119.0(3) . . ?
C14 C13 C6 122.9(3) . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 N59 121.9(3) . . ?
C40 C41 N59 118.7(3) . . ?
C21 C26 C25 122.3(3) . . ?
C21 C26 C53 118.4(3) . . ?
C25 C26 C53 119.1(3) . . ?
C34 N59 C24 124.1(3) . . ?
C34 N59 C41 121.5(3) . . ?
C24 N59 C41 114.1(3) . . ?
O51 C22 C21 123.6(3) . . ?
O51 C22 C23 117.7(3) . . ?
C21 C22 C23 118.7(3) . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C13 119.1(3) . . ?
C5 C6 C13 122.3(3) . . ?
C50 N58 C25 121.8(3) . . ?
C50 N58 C31 122.0(3) . . ?
C25 N58 C31 114.6(3) . . ?
N57 C53 C26 178.4(4) . . ?
O52 C21 C26 116.7(3) . . ?
O52 C21 C22 124.2(3) . . ?
C26 C21 C22 119.1(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C7 119.8(3) . . ?
C6 C5 C7 121.0(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 C20 120.5(3) . . ?
C13 C14 C20 119.7(3) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 C10 119.3(4) . . ?
C5 C4 C10 121.1(4) . . ?
C39 C40 C41 120.5(4) . . ?
C49 C50 C45 118.4(3) . . ?
C49 C50 N58 120.9(3) . . ?
C45 C50 N58 120.7(3) . . ?
C31 C30 C29 119.8(4) . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 N58 120.1(3) . . ?
C26 C25 N58 121.0(3) . . ?
C2 C1 C6 122.5(3) . . ?
C2 C1 O51 118.1(3) . . ?
C6 C1 O51 119.3(3) . . ?
N56 C54 C23 176.2(4) . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 O52 119.3(3) . . ?
C11 C12 O52 117.7(3) . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 C17 122.7(3) . . ?
C16 C15 C17 118.1(3) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 N59 121.2(3) . . ?
C23 C24 N59 119.9(3) . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 N58 120.1(3) . . ?
C30 C31 N58 119.8(3) . . ?
C11 C16 C15 121.4(3) . . ?
C46 C45 C50 120.6(3) . . ?
C31 C32 C27 119.5(3) . . ?
C16 C11 C12 118.4(3) . . ?
C41 C42 C43 119.6(4) . . ?
C35 C34 C33 118.3(3) . . ?
C35 C34 N59 121.0(3) . . ?
C33 C34 N59 120.7(3) . . ?
C28 C27 C32 120.6(4) . . ?
C38 C33 C34 120.0(4) . . ?
C48 C49 C50 119.8(4) . . ?
C39 C44 C43 118.8(4) . . ?
C8 C7 C5 116.1(4) . . ?
C44 C39 C40 120.4(4) . . ?
C18A C17 C15 114.3(4) . . ?
C18A C17 C18 26.0(5) . . ?
C15 C17 C18 110.2(6) . . ?
C47 C46 C45 121.0(4) . . ?
C37 C36 C35 121.5(4) . . ?
C34 C35 C36 119.7(4) . . ?
C27 C28 C29 120.1(4) . . ?
C19 C20 C19A 32.6(5) . . ?
C19 C20 C14 112.7(6) . . ?
C19A C20 C14 113.6(4) . . ?
C1 C2 C3 118.2(4) . . ?
C38 C37 C36 119.0(4) . . ?
C2 C3 C4 121.9(4) . . ?
C37 C38 C33 121.4(4) . . ?
C28 C29 C30 119.9(4) . . ?
C9 C10 C4 115.8(4) . . ?
C44 C43 C42 121.4(4) . . ?
C46 C47 C48 118.4(4) . . ?
C47 C48 C49 121.7(4) . . ?
C8 C9 C10 117.1(5) . . ?
C17 C18 C19 104.3(10) . . ?
C9 C8 C7 118.6(5) . . ?
C20 C19 C18 102.0(11) . . ?
C18A C19A C20 119.0(8) . . ?
C19A C18A C17 115.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.050
