# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ard_cyclo_barb_0m
_database_code_depnum_ccdc_archive 'CCDC 1952797'
loop_
_audit_author_name
_audit_author_address
'Dwaipayan Das'
;UNIVERSITY OF CALCUTTA
India
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 N3 O4'
_chemical_formula_weight         520.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   18.0183(7)
_cell_length_b                   7.4454(3)
_cell_length_c                   20.6732(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0510(10)
_cell_angle_gamma                90.00
_cell_volume                     2690.40(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      35.46

_exptl_crystal_description       cubic
_exptl_crystal_colour            white
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      1.285
_exptl_crystal_density_diffrn    0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.086
_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_reflns_number            45612
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         36.14
_reflns_number_total             12392
_reflns_number_gt                7461
_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-97 (Sheldrick, 2008)'
_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)+(0.1368P)²+0.4012P] 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_number_reflns         12392
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.1812
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          10.750
_refine_ls_shift/su_mean         0.738

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
O1 O 0.41509(6) 0.10604(19) 0.12985(5) 0.0506(3) Uani 1 1 d . . .
O2 O 0.10968(6) 0.1322(2) 0.04109(6) 0.0583(3) Uani 1 1 d . . .
O3 O 0.32812(6) -0.17982(18) 0.01761(6) 0.0529(3) Uani 1 1 d . . .
O4 O 0.14514(9) -0.0013(2) -0.16205(6) 0.0615(3) Uani 1 1 d . . .
C33 C 0.38812(8) 0.2260(2) 0.02061(7) 0.0343(3) Uani 1 1 d . . .
N1 N 0.12294(7) 0.04419(17) -0.05990(6) 0.0391(2) Uani 1 1 d . . .
N2 N 0.23827(7) -0.08904(18) -0.07304(6) 0.0403(3) Uani 1 1 d . . .
C1 C 0.01997(12) -0.1106(2) 0.42300(9) 0.0575(5) Uani 1 1 d . . .
H1 H -0.0031 -0.1284 0.4581 0.069 Uiso 1 1 calc R . .
C2 C -0.02093(11) -0.1378(3) 0.35836(10) 0.0575(5) Uani 1 1 d . . .
H2 H -0.0721 -0.1717 0.3499 0.069 Uiso 1 1 calc R . .
C3 C 0.01350(9) -0.1150(3) 0.30574(8) 0.0469(3) Uani 1 1 d . . .
H3 H -0.0145 -0.1356 0.2623 0.056 Uiso 1 1 calc R . .
C4 C 0.08955(8) -0.06177(18) 0.31739(7) 0.0350(3) Uani 1 1 d . . .
C5 C 0.12834(7) -0.04421(19) 0.26220(6) 0.0338(2) Uani 1 1 d . . .
C6 C 0.12193(8) -0.1786(2) 0.21428(7) 0.0397(3) Uani 1 1 d . . .
H6 H 0.0909 -0.2776 0.2157 0.048 Uiso 1 1 calc R . .
C7 C 0.16136(9) -0.1667(2) 0.16430(7) 0.0415(3) Uani 1 1 d . . .
H7 H 0.1566 -0.2579 0.1328 0.050 Uiso 1 1 calc R . .
C8 C 0.20773(7) -0.02002(19) 0.16110(6) 0.0343(3) Uani 1 1 d . . .
C9 C 0.25709(7) -0.01927(19) 0.11228(6) 0.0348(3) Uani 1 1 d . . .
H9 H 0.2977 -0.1097 0.1235 0.042 Uiso 1 1 calc R . .
C10 C 0.28291(7) 0.14483(19) 0.08259(6) 0.0337(2) Uani 1 1 d . . .
C11 C 0.36825(7) 0.15564(19) 0.08099(6) 0.0348(3) Uani 1 1 d . . .
C12 C 0.33411(7) 0.2934(2) -0.03392(7) 0.0381(3) Uani 1 1 d . . .
H12 H 0.2834 0.3053 -0.0317 0.046 Uiso 1 1 calc R . .
C13 C 0.35545(8) 0.3427(2) -0.09138(7) 0.0392(3) Uani 1 1 d . . .
H13 H 0.3185 0.3862 -0.1275 0.047 Uiso 1 1 calc R . .
C14 C 0.43122(7) 0.32865(18) -0.09642(6) 0.0347(3) Uani 1 1 d . . .
C15 C 0.45134(9) 0.3664(2) -0.16266(7) 0.0412(3) Uani 1 1 d . . .
C16 C 0.53805(10) 0.3774(3) -0.15508(10) 0.0582(5) Uani 1 1 d . . .
H16A H 0.5590 0.4717 -0.1244 0.087 Uiso 1 1 calc R . .
H16B H 0.5482 0.4022 -0.1977 0.087 Uiso 1 1 calc R . .
H16C H 0.5612 0.2651 -0.1384 0.087 Uiso 1 1 calc R . .
C17 C 0.42003(13) 0.2077(3) -0.20918(9) 0.0591(4) Uani 1 1 d . . .
H17A H 0.4444 0.0986 -0.1903 0.089 Uiso 1 1 calc R . .
H17B H 0.4304 0.2276 -0.2520 0.089 Uiso 1 1 calc R . .
H17C H 0.3658 0.1980 -0.2142 0.089 Uiso 1 1 calc R . .
C18 C 0.41486(12) 0.5419(3) -0.19377(10) 0.0568(4) Uani 1 1 d . . .
H18A H 0.3603 0.5341 -0.2012 0.085 Uiso 1 1 calc R . .
H18B H 0.4280 0.5617 -0.2355 0.085 Uiso 1 1 calc R . .
H18C H 0.4335 0.6400 -0.1641 0.085 Uiso 1 1 calc R . .
C19 C 0.46407(7) 0.2164(2) 0.01671(7) 0.0423(3) Uani 1 1 d . . .
H19 H 0.5012 0.1752 0.0532 0.051 Uiso 1 1 calc R . .
C20 C 0.48492(8) 0.2673(2) -0.04070(7) 0.0445(3) Uani 1 1 d . . .
H20 H 0.5360 0.2603 -0.0421 0.053 Uiso 1 1 calc R . .
C21 C 0.25173(9) 0.3207(2) 0.08922(7) 0.0437(3) Uani 1 1 d . . .
N3 N 0.23243(10) 0.4650(2) 0.09289(8) 0.0664(4) Uani 1 1 d . . .
C23 C 0.22913(7) 0.00636(19) 0.03713(6) 0.0338(3) Uani 1 1 d . . .
C24 C 0.14905(7) 0.0661(2) 0.00776(7) 0.0374(3) Uani 1 1 d . . .
C25 C 0.16731(9) -0.0137(2) -0.10219(7) 0.0402(3) Uani 1 1 d . . .
C26 C 0.26935(7) -0.10018(19) -0.00550(7) 0.0366(3) Uani 1 1 d . . .
C27 C 0.28340(11) -0.1583(3) -0.11810(10) 0.0587(5) Uani 1 1 d . . .
H27A H 0.3158 -0.0646 -0.1277 0.088 Uiso 1 1 calc R . .
H27B H 0.2495 -0.1984 -0.1588 0.088 Uiso 1 1 calc R . .
H27C H 0.3144 -0.2570 -0.0972 0.088 Uiso 1 1 calc R . .
C28 C 0.04338(9) 0.0967(3) -0.09115(10) 0.0534(4) Uani 1 1 d . . .
H28A H 0.0130 0.0863 -0.0591 0.080 Uiso 1 1 calc R . .
H28B H 0.0230 0.0193 -0.1284 0.080 Uiso 1 1 calc R . .
H28C H 0.0424 0.2187 -0.1063 0.080 Uiso 1 1 calc R . .
C29 C 0.09528(12) -0.0569(2) 0.43553(8) 0.0523(4) Uani 1 1 d . . .
H29 H 0.1230 -0.0376 0.4792 0.063 Uiso 1 1 calc R . .
C30 C 0.12976(9) -0.0315(2) 0.38313(7) 0.0425(3) Uani 1 1 d . . .
H30 H 0.1804 0.0063 0.3919 0.051 Uiso 1 1 calc R . .
C31 C 0.17422(8) 0.1038(2) 0.25818(7) 0.0398(3) Uani 1 1 d . . .
H31 H 0.1786 0.1958 0.2893 0.048 Uiso 1 1 calc R . .
C32 C 0.21358(8) 0.1155(2) 0.20809(7) 0.0405(3) Uani 1 1 d . . .
H32 H 0.2441 0.2152 0.2061 0.049 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
O1 C11 1.2062(17) . ?
O2 C24 1.2074(16) . ?
O3 C26 1.2064(18) . ?
O4 C25 1.2081(19) . ?
C33 C12 1.392(2) . ?
C33 C19 1.3921(19) . ?
C33 C11 1.4756(18) . ?
N1 C24 1.3729(19) . ?
N1 C25 1.3889(18) . ?
N1 C28 1.4749(19) . ?
N2 C26 1.3749(19) . ?
N2 C25 1.392(2) . ?
N2 C27 1.4707(18) . ?
C1 C2 1.375(3) . ?
C1 C29 1.378(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(2) . ?
C3 H3 0.9300 . ?
C4 C30 1.395(2) . ?
C4 C5 1.4813(16) . ?
C5 C31 1.392(2) . ?
C5 C6 1.3930(19) . ?
C6 C7 1.3918(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9300 . ?
C8 C32 1.387(2) . ?
C8 C9 1.4983(15) . ?
C9 C10 1.4916(19) . ?
C9 C23 1.5245(18) . ?
C9 H9 0.9800 . ?
C10 C21 1.444(2) . ?
C10 C11 1.5482(17) . ?
C10 C23 1.5630(19) . ?
C12 C13 1.3841(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.3981(17) . ?
C13 H13 0.9300 . ?
C14 C20 1.389(2) . ?
C14 C15 1.5252(18) . ?
C15 C16 1.534(2) . ?
C15 C18 1.533(2) . ?
C15 C17 1.541(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.3820(19) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N3 1.138(2) . ?
C23 C24 1.4909(18) . ?
C23 C26 1.4971(16) . ?
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 C30 1.386(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.3925(17) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

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
C12 C33 C19 118.39(12) . . ?
C12 C33 C11 123.21(12) . . ?
C19 C33 C11 118.32(13) . . ?
C24 N1 C25 124.82(12) . . ?
C24 N1 C28 118.10(12) . . ?
C25 N1 C28 116.96(13) . . ?
C26 N2 C25 124.67(11) . . ?
C26 N2 C27 118.07(13) . . ?
C25 N2 C27 117.25(13) . . ?
C2 C1 C29 119.77(14) . . ?
C2 C1 H1 120.1 . . ?
C29 C1 H1 120.1 . . ?
C1 C2 C3 120.51(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 120.57(15) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C30 118.17(12) . . ?
C3 C4 C5 121.42(13) . . ?
C30 C4 C5 120.37(12) . . ?
C31 C5 C6 118.29(11) . . ?
C31 C5 C4 120.93(12) . . ?
C6 C5 C4 120.74(12) . . ?
C7 C6 C5 120.88(13) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.51(13) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C32 118.94(11) . . ?
C7 C8 C9 119.88(12) . . ?
C32 C8 C9 120.83(12) . . ?
C10 C9 C8 125.15(11) . . ?
C10 C9 C23 62.42(9) . . ?
C8 C9 C23 125.70(11) . . ?
C10 C9 H9 111.7 . . ?
C8 C9 H9 111.7 . . ?
C23 C9 H9 111.7 . . ?
C21 C10 C9 122.42(10) . . ?
C21 C10 C11 111.48(12) . . ?
C9 C10 C11 117.52(11) . . ?
C21 C10 C23 117.16(12) . . ?
C9 C10 C23 59.82(9) . . ?
C11 C10 C23 119.70(10) . . ?
O1 C11 C33 123.57(12) . . ?
O1 C11 C10 117.57(11) . . ?
C33 C11 C10 118.86(11) . . ?
C13 C12 C33 120.37(12) . . ?
C13 C12 H12 119.8 . . ?
C33 C12 H12 119.8 . . ?
C12 C13 C14 121.59(12) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C20 C14 C13 117.32(11) . . ?
C20 C14 C15 122.37(11) . . ?
C13 C14 C15 120.15(12) . . ?
C14 C15 C16 112.11(13) . . ?
C14 C15 C18 111.26(12) . . ?
C16 C15 C18 108.63(14) . . ?
C14 C15 C17 106.77(13) . . ?
C16 C15 C17 108.31(14) . . ?
C18 C15 C17 109.70(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.4 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.6 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C33 120.77(13) . . ?
C20 C19 H19 119.6 . . ?
C33 C19 H19 119.6 . . ?
C19 C20 C14 121.49(12) . . ?
C19 C20 H20 119.3 . . ?
C14 C20 H20 119.3 . . ?
N3 C21 C10 174.18(17) . . ?
C24 C23 C26 118.51(12) . . ?
C24 C23 C9 120.01(10) . . ?
C26 C23 C9 116.49(11) . . ?
C24 C23 C10 116.45(11) . . ?
C26 C23 C10 112.66(10) . . ?
C9 C23 C10 57.76(9) . . ?
O2 C24 N1 121.76(13) . . ?
O2 C24 C23 122.26(13) . . ?
N1 C24 C23 115.97(11) . . ?
O4 C25 N1 121.56(15) . . ?
O4 C25 N2 120.98(14) . . ?
N1 C25 N2 117.45(12) . . ?
O3 C26 N2 122.26(12) . . ?
O3 C26 C23 122.09(13) . . ?
N2 C26 C23 115.45(12) . . ?
N2 C27 H27A 109.3 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.4 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C29 C30 120.02(16) . . ?
C1 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C4 120.94(14) . . ?
C29 C30 H30 119.5 . . ?
C4 C30 H30 119.5 . . ?
C5 C31 C32 120.75(13) . . ?
C5 C31 H31 119.6 . . ?
C32 C31 H31 119.7 . . ?
C8 C32 C31 120.61(13) . . ?
C8 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        36.14
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_DD_B
_database_code_depnum_ccdc_archive 'CCDC 1952896'
loop_
_audit_author_name
_audit_author_address
'Dwaipayan Das'
;UNIVERSITY OF CALCUTTA
India
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.086(2)
_cell_length_b                   16.995(3)
_cell_length_c                   12.365(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.074(3)
_cell_angle_gamma                90
_cell_volume                     2098.49
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.88922(14) 0.53019(7) 0.17393(11)
O2 O 0.90252(13) 0.45285(7) 0.40761(10)
N1 N 0.75338(14) 0.47742(8) 0.53034(12)
N2 N 0.67338(15) 0.54038(8) 0.55776(12)
N3 N 0.57439(18) 0.69309(10) 0.21278(14)
C1 C 0.7566(2) 0.26877(18) 0.7083(3)
H1 H 0.756178 0.222087 0.747503
C2 C 0.7476(2) 0.33904(19) 0.7595(2)
H19 H 0.741249 0.340089 0.833785
C3 C 0.7478(2) 0.40925(14) 0.70193(18)
H18 H 0.743126 0.457258 0.737304
C4 C 0.75496(17) 0.40650(11) 0.59168(16)
C5 C 0.82334(17) 0.49470(10) 0.44691(14)
C6 C 0.78137(16) 0.57731(9) 0.41566(13)
C7 C 0.76206(16) 0.59748(9) 0.29203(13)
C8 C 0.78342(19) 0.53323(9) 0.20934(14)
C9 C 0.66838(19) 0.48120(9) 0.17109(14)
C10 C 0.6653(2) 0.44414(11) 0.07129(16)
H9 H 0.735103 0.451232 0.030507
C11 C 0.5586(3) 0.39671(13) 0.0324(2)
H8 H 0.555594 0.372498 -0.035351
C12 C 0.4566(2) 0.38507(12) 0.0933(2)
H2 H 0.384963 0.352806 0.066629
C13 C 0.68648(17) 0.59803(10) 0.49225(14)
C14 C 0.60865(19) 0.67166(10) 0.49940(16)
H4 H 0.564658 0.670003 0.563358
H5 H 0.542908 0.676536 0.435624
H3 H 0.668137 0.716004 0.503851
C15 C 0.4595(2) 0.42036(12) 0.1924(2)
H6 H 0.390730 0.411593 0.233761
C16 C 0.5645(2) 0.46905(10) 0.23122(16)
H7 H 0.565546 0.493954 0.298311
C17 C 0.65533(19) 0.65067(10) 0.25105(14)
C18 C 0.87947(16) 0.62961(9) 0.36647(13)
H10 H 0.963915 0.603141 0.358623
C19 C 0.89619(16) 0.71519(10) 0.39267(14)
C20 C 0.88842(19) 0.77034(11) 0.30976(16)
H11 H 0.865918 0.754375 0.237571
C21 C 0.9138(2) 0.84911(12) 0.3331(2)
H15 H 0.909563 0.885789 0.276880
C22 C 0.9453(2) 0.87256(12) 0.4401(2)
H12 H 0.961432 0.925430 0.456393
C23 C 0.9532(2) 0.81814(13) 0.52325(19)
H13 H 0.973966 0.834363 0.595480
C24 C 0.93028(18) 0.73957(11) 0.49955(16)
H14 H 0.937829 0.702822 0.555815
C25 C 0.76381(19) 0.33540(11) 0.54046(19)
H16 H 0.768266 0.333431 0.465887
C26 C 0.7661(2) 0.26698(13) 0.6005(3)
H17 H 0.774216 0.218853 0.566211
