# Electronic Supplementary Material (ESI) for ChemComm.
# 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_02526AlbaMolina
_database_code_depnum_ccdc_archive 'CCDC 1934764'
loop_
_audit_author_name
_audit_author_address
'Javier Adrio'
;Universiad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            amc873.1_150K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 N2 O2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         368.48

_chemical_melting_point          ?

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

_cell_length_a                   6.9644(3)
_cell_length_b                   11.4537(5)
_cell_length_c                   11.8747(5)
_cell_angle_alpha                97.514(3)
_cell_angle_beta                 97.294(3)
_cell_angle_gamma                93.446(3)
_cell_volume                     928.65(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5872
_cell_measurement_theta_min      2.6768
_cell_measurement_theta_max      24.5738
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392

_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            30505
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             3414
_reflns_number_gt                2621
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1188
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_number_reflns         3414
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.3154P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5127(3) 0.74483(18) 0.24413(18) 0.0190(5) Uani d . . . 1 . .
C C2 0.6996(3) 0.71827(18) 0.41720(18) 0.0202(5) Uani d . . . 1 . .
H H2 0.6056 0.7295 0.474 0.024 Uiso calc U . R 1 . .
C C3 0.5406(3) 0.60978(18) 0.24381(18) 0.0189(5) Uani d . . . 1 . .
C C4 0.7456(3) 0.5799(2) 0.24698(18) 0.0220(5) Uani d . . . 1 . .
H H4A 0.7701 0.4984 0.2162 0.026 Uiso calc U . R 1 . .
H H4B 0.843 0.642 0.2346 0.026 Uiso calc U . R 1 . .
C C5 0.3080(3) 0.76996(18) 0.27111(19) 0.0213(5) Uani d . . . 1 . .
H H5A 0.2151 0.7487 0.2 0.026 Uiso calc U . R 1 . .
H H5B 0.2717 0.7185 0.327 0.026 Uiso calc U . R 1 . .
C C6 0.2880(3) 0.89763(19) 0.3193(2) 0.0251(5) Uani d . . . 1 . .
H H6A 0.3718 0.916 0.3941 0.03 Uiso calc U . R 1 . .
H H6B 0.1521 0.9051 0.3337 0.03 Uiso calc U . R 1 . .
C C7 0.1377(4) 0.9899(2) 0.1250(2) 0.0339(6) Uani d . . . 1 . .
H H7A 0.1164 0.9075 0.0887 0.051 Uiso calc U . R 1 . .
H H7B 0.1568 1.041 0.0666 0.051 Uiso calc U . R 1 . .
H H7C 0.0244 1.0121 0.1617 0.051 Uiso calc U . R 1 . .
C C8 0.5607(3) 0.78566(18) 0.13298(19) 0.0206(5) Uani d . . . 1 . .
C C9 0.4468(4) 0.7990(2) -0.0599(2) 0.0322(6) Uani d . . . 1 . .
H H9A 0.4608 0.8855 -0.0515 0.048 Uiso calc U . R 1 . .
H H9B 0.337 0.7694 -0.1188 0.048 Uiso calc U . R 1 . .
H H9C 0.566 0.7674 -0.0827 0.048 Uiso calc U . R 1 . .
C C10 0.9013(3) 0.73912(18) 0.48311(17) 0.0188(5) Uani d . . . 1 . .
C C11 1.0261(3) 0.64958(19) 0.48678(18) 0.0210(5) Uani d . . . 1 . .
H H11 0.9871 0.5743 0.4435 0.025 Uiso calc U . R 1 . .
C C12 1.2072(3) 0.6682(2) 0.55278(19) 0.0243(5) Uani d . . . 1 . .
H H12 1.29 0.6054 0.5559 0.029 Uiso calc U . R 1 . .
C C13 1.2672(3) 0.7784(2) 0.61404(19) 0.0271(5) Uani d . . . 1 . .
H H13 1.3914 0.7917 0.659 0.033 Uiso calc U . R 1 . .
C C14 1.1452(4) 0.8691(2) 0.6093(2) 0.0298(6) Uani d . . . 1 . .
H H14 1.1866 0.9451 0.6504 0.036 Uiso calc U . R 1 . .
C C15 0.9633(3) 0.84971(19) 0.54500(19) 0.0249(5) Uani d . . . 1 . .
H H15 0.8799 0.9123 0.543 0.03 Uiso calc U . R 1 . .
C C16 0.3781(3) 0.51643(18) 0.20141(19) 0.0195(5) Uani d . . . 1 . .
C C17 0.3081(3) 0.4457(2) 0.27608(19) 0.0252(5) Uani d . . . 1 . .
H H17 0.3595 0.4593 0.3551 0.03 Uiso calc U . R 1 . .
C C18 0.1642(3) 0.3554(2) 0.2368(2) 0.0288(6) Uani d . . . 1 . .
H H18 0.1175 0.3078 0.2888 0.035 Uiso calc U . R 1 . .
C C19 0.0886(3) 0.3347(2) 0.1219(2) 0.0268(5) Uani d . . . 1 . .
H H19 -0.0084 0.272 0.0947 0.032 Uiso calc U . R 1 . .
C C20 0.1543(3) 0.4051(2) 0.04728(19) 0.0261(5) Uani d . . . 1 . .
H H20 0.1003 0.392 -0.0313 0.031 Uiso calc U . R 1 . .
C C21 0.2990(3) 0.49547(19) 0.08607(19) 0.0235(5) Uani d . . . 1 . .
H H21 0.3444 0.5432 0.0337 0.028 Uiso calc U . R 1 . .
N N1 0.6620(3) 0.80298(15) 0.33621(16) 0.0215(4) Uani d . . . 1 . .
N N2 0.6566(3) 0.59723(15) 0.35381(15) 0.0203(4) Uani d . . . 1 . .
O O1 0.4124(2) 0.76186(13) 0.04825(12) 0.0229(4) Uani d . . . 1 . .
O O2 0.7179(2) 0.82932(14) 0.12149(14) 0.0281(4) Uani d . . . 1 . .
S S1 0.34914(8) 1.00682(5) 0.23081(5) 0.02610(18) Uani d . . . 1 . .
H H1N 0.769(4) 0.823(2) 0.304(2) 0.032(7) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.469(3) ?
C1 C8 . 1.525(3) ?
C1 C5 . 1.536(3) ?
C1 C3 . 1.570(3) ?
C2 N1 . 1.465(3) ?
C2 N2 . 1.483(3) ?
C2 C10 . 1.508(3) ?
C2 H2 . 1.0 ?
C3 N2 . 1.475(3) ?
C3 C4 . 1.485(3) ?
C3 C16 . 1.499(3) ?
C4 N2 . 1.477(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.520(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 S1 . 1.800(2) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 S1 . 1.794(2) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 O2 . 1.207(3) ?
C8 O1 . 1.335(3) ?
C9 O1 . 1.448(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.385(3) ?
C10 C15 . 1.393(3) ?
C11 C12 . 1.387(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.384(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.383(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.383(3) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.390(3) ?
C16 C21 . 1.394(3) ?
C17 C18 . 1.386(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.383(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.376(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.390(3) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
N1 H1N . 0.91(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C8 . . 106.90(17) ?
N1 C1 C5 . . 111.16(17) ?
C8 C1 C5 . . 113.98(17) ?
N1 C1 C3 . . 103.76(16) ?
C8 C1 C3 . . 111.09(17) ?
C5 C1 C3 . . 109.45(17) ?
N1 C2 N2 . . 108.46(17) ?
N1 C2 C10 . . 112.33(17) ?
N2 C2 C10 . . 113.46(17) ?
N1 C2 H2 . . 107.4 ?
N2 C2 H2 . . 107.4 ?
C10 C2 H2 . . 107.4 ?
N2 C3 C4 . . 59.88(14) ?
N2 C3 C16 . . 115.84(17) ?
C4 C3 C16 . . 120.26(18) ?
N2 C3 C1 . . 107.17(16) ?
C4 C3 C1 . . 114.05(17) ?
C16 C3 C1 . . 122.16(18) ?
N2 C4 C3 . . 59.72(13) ?
N2 C4 H4A . . 117.8 ?
C3 C4 H4A . . 117.8 ?
N2 C4 H4B . . 117.8 ?
C3 C4 H4B . . 117.8 ?
H4A C4 H4B . . 114.9 ?
C6 C5 C1 . . 114.18(18) ?
C6 C5 H5A . . 108.7 ?
C1 C5 H5A . . 108.7 ?
C6 C5 H5B . . 108.7 ?
C1 C5 H5B . . 108.7 ?
H5A C5 H5B . . 107.6 ?
C5 C6 S1 . . 116.01(16) ?
C5 C6 H6A . . 108.3 ?
S1 C6 H6A . . 108.3 ?
C5 C6 H6B . . 108.3 ?
S1 C6 H6B . . 108.3 ?
H6A C6 H6B . . 107.4 ?
S1 C7 H7A . . 109.5 ?
S1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
S1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O2 C8 O1 . . 123.8(2) ?
O2 C8 C1 . . 123.7(2) ?
O1 C8 C1 . . 112.34(18) ?
O1 C9 H9A . . 109.5 ?
O1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 118.6(2) ?
C11 C10 C2 . . 121.57(19) ?
C15 C10 C2 . . 119.8(2) ?
C10 C11 C12 . . 121.0(2) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C13 C12 C11 . . 120.0(2) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C14 C13 C12 . . 119.6(2) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.4(2) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C14 C15 C10 . . 120.5(2) ?
C14 C15 H15 . . 119.7 ?
C10 C15 H15 . . 119.7 ?
C17 C16 C21 . . 118.5(2) ?
C17 C16 C3 . . 120.35(19) ?
C21 C16 C3 . . 121.07(19) ?
C18 C17 C16 . . 120.9(2) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C19 C18 C17 . . 120.0(2) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 119.8(2) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C21 . . 120.4(2) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C16 . . 120.3(2) ?
C20 C21 H21 . . 119.8 ?
C16 C21 H21 . . 119.8 ?
C2 N1 C1 . . 106.74(16) ?
C2 N1 H1N . . 112.4(16) ?
C1 N1 H1N . . 108.0(16) ?
C3 N2 C4 . . 60.41(13) ?
C3 N2 C2 . . 106.24(16) ?
C4 N2 C2 . . 112.94(17) ?
C8 O1 C9 . . 115.47(17) ?
C7 S1 C6 . . 101.03(11) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C3 N2 . . . . 16.9(2) ?
C8 C1 C3 N2 . . . . 131.44(18) ?
C5 C1 C3 N2 . . . . -101.82(19) ?
N1 C1 C3 C4 . . . . -47.2(2) ?
C8 C1 C3 C4 . . . . 67.4(2) ?
C5 C1 C3 C4 . . . . -165.88(18) ?
N1 C1 C3 C16 . . . . 154.05(19) ?
C8 C1 C3 C16 . . . . -91.4(2) ?
C5 C1 C3 C16 . . . . 35.3(3) ?
C16 C3 C4 N2 . . . . -104.2(2) ?
C1 C3 C4 N2 . . . . 96.59(18) ?
N1 C1 C5 C6 . . . . 43.2(2) ?
C8 C1 C5 C6 . . . . -77.7(2) ?
C3 C1 C5 C6 . . . . 157.26(18) ?
C1 C5 C6 S1 . . . . 58.0(2) ?
N1 C1 C8 O2 . . . . 18.3(3) ?
C5 C1 C8 O2 . . . . 141.6(2) ?
C3 C1 C8 O2 . . . . -94.2(2) ?
N1 C1 C8 O1 . . . . -165.05(17) ?
C5 C1 C8 O1 . . . . -41.8(2) ?
C3 C1 C8 O1 . . . . 82.4(2) ?
N1 C2 C10 C11 . . . . -126.7(2) ?
N2 C2 C10 C11 . . . . -3.2(3) ?
N1 C2 C10 C15 . . . . 55.3(3) ?
N2 C2 C10 C15 . . . . 178.76(18) ?
C15 C10 C11 C12 . . . . 1.6(3) ?
C2 C10 C11 C12 . . . . -176.5(2) ?
C10 C11 C12 C13 . . . . -1.5(3) ?
C11 C12 C13 C14 . . . . 0.3(3) ?
C12 C13 C14 C15 . . . . 0.8(4) ?
C13 C14 C15 C10 . . . . -0.8(4) ?
C11 C10 C15 C14 . . . . -0.4(3) ?
C2 C10 C15 C14 . . . . 177.6(2) ?
N2 C3 C16 C17 . . . . 18.1(3) ?
C4 C3 C16 C17 . . . . 86.9(3) ?
C1 C3 C16 C17 . . . . -115.6(2) ?
N2 C3 C16 C21 . . . . -159.36(19) ?
C4 C3 C16 C21 . . . . -90.6(3) ?
C1 C3 C16 C21 . . . . 66.9(3) ?
C21 C16 C17 C18 . . . . 0.6(3) ?
C3 C16 C17 C18 . . . . -176.9(2) ?
C16 C17 C18 C19 . . . . 0.1(4) ?
C17 C18 C19 C20 . . . . -1.1(4) ?
C18 C19 C20 C21 . . . . 1.4(3) ?
C19 C20 C21 C16 . . . . -0.6(3) ?
C17 C16 C21 C20 . . . . -0.4(3) ?
C3 C16 C21 C20 . . . . 177.2(2) ?
N2 C2 N1 C1 . . . . 27.6(2) ?
C10 C2 N1 C1 . . . . 153.82(18) ?
C8 C1 N1 C2 . . . . -144.14(18) ?
C5 C1 N1 C2 . . . . 90.9(2) ?
C3 C1 N1 C2 . . . . -26.7(2) ?
C16 C3 N2 C4 . . . . 111.5(2) ?
C1 C3 N2 C4 . . . . -108.29(19) ?
C4 C3 N2 C2 . . . . 107.54(18) ?
C16 C3 N2 C2 . . . . -140.98(19) ?
C1 C3 N2 C2 . . . . -0.8(2) ?
C3 C4 N2 C2 . . . . -96.25(18) ?
N1 C2 N2 C3 . . . . -16.1(2) ?
C10 C2 N2 C3 . . . . -141.67(18) ?
N1 C2 N2 C4 . . . . 48.1(2) ?
C10 C2 N2 C4 . . . . -77.5(2) ?
O2 C8 O1 C9 . . . . -3.9(3) ?
C1 C8 O1 C9 . . . . 179.51(18) ?
C5 C6 S1 C7 . . . . 76.59(19) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9A S1 2_675 0.98 3.0 3.552(2) 116.6 ?
N1 H1N O2 . 0.91(3) 2.16(3) 2.680(2) 115.(2) ?



####################################################################### 
# 
# 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_02793AlbaMolina
_database_code_depnum_ccdc_archive 'CCDC 1934765'
loop_
_audit_author_name
_audit_author_address
'Javier Adrio'
;Universiad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            amcpyrene_250K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         522.64

_chemical_melting_point          ?

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

_cell_length_a                   8.9247(4)
_cell_length_b                   9.9994(4)
_cell_length_c                   17.0160(8)
_cell_angle_alpha                90.709(3)
_cell_angle_beta                 96.541(3)
_cell_angle_gamma                116.439(2)
_cell_volume                     1347.46(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2953
_cell_measurement_theta_min      2.4156
_cell_measurement_theta_max      23.6256
_cell_measurement_temperature    250.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.111
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552

_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      250.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25042
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             4919
_reflns_number_gt                2715
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1524
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         4919
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_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'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5460(3) 0.5449(3) 0.37129(15) 0.0339(6) Uani d . . . 1 . .
H H1 0.5955 0.4905 0.4048 0.041 Uiso calc U . R 1 . .
C C2 0.6963(3) 0.6021(2) 0.26166(15) 0.0329(6) Uani d . . . 1 . .
C C3 0.5154(3) 0.4779(2) 0.23397(14) 0.0309(6) Uani d . . . 1 . .
C C4 0.3741(3) 0.5176(3) 0.24326(15) 0.0332(6) Uani d . . . 1 . .
H H4 0.4096 0.6249 0.257 0.04 Uiso calc U . R 1 . .
C C5 0.7516(3) 0.7300(3) 0.20673(16) 0.0366(6) Uani d . . . 1 . .
C C6 0.9161(4) 0.8480(3) 0.10583(17) 0.0501(8) Uani d . . . 1 . .
H H6A 1.0085 0.9361 0.1357 0.06 Uiso calc U . R 1 . .
H H6B 0.8266 0.8748 0.0854 0.06 Uiso calc U . R 1 . .
C C7 0.9773(4) 0.7991(3) 0.03991(19) 0.0647(9) Uani d . . . 1 . .
H H7A 1.0666 0.7738 0.0607 0.097 Uiso calc U . R 1 . .
H H7B 1.0208 0.8793 0.0047 0.097 Uiso calc U . R 1 . .
H H7C 0.8851 0.7118 0.0108 0.097 Uiso calc U . R 1 . .
C C8 0.8174(3) 0.5325(3) 0.27536(16) 0.0406(7) Uani d . . . 1 . .
H H8A 0.9278 0.6086 0.2983 0.061 Uiso calc U . R 1 . .
H H8B 0.8261 0.4912 0.2252 0.061 Uiso calc U . R 1 . .
H H8C 0.7751 0.4533 0.3113 0.061 Uiso calc U . R 1 . .
C C9 0.4859(3) 0.3566(2) 0.17314(15) 0.0327(6) Uani d . . . 1 . .
C C10 0.5099(3) 0.3910(3) 0.09586(16) 0.0427(7) Uani d . . . 1 . .
H H10 0.5486 0.491 0.0828 0.051 Uiso calc U . R 1 . .
C C11 0.4777(4) 0.2805(3) 0.03709(17) 0.0487(7) Uani d . . . 1 . .
H H11 0.4948 0.3057 -0.0153 0.058 Uiso calc U . R 1 . .
C C12 0.4208(4) 0.1347(3) 0.05575(18) 0.0491(8) Uani d . . . 1 . .
H H12 0.3973 0.059 0.0162 0.059 Uiso calc U . R 1 . .
C C13 0.3986(4) 0.1000(3) 0.13237(19) 0.0527(8) Uani d . . . 1 . .
H H13 0.3609 0 0.1453 0.063 Uiso calc U . R 1 . .
C C14 0.4306(4) 0.2089(3) 0.19089(17) 0.0449(7) Uani d . . . 1 . .
H H14 0.4147 0.1828 0.2433 0.054 Uiso calc U . R 1 . .
C C15 0.2009(3) 0.4333(3) 0.20059(15) 0.0346(6) Uani d . . . 1 . .
C C16 0.1398(4) 0.5003(3) 0.14344(16) 0.0435(7) Uani d . . . 1 . .
H H16 0.2101 0.5976 0.1304 0.052 Uiso calc U . R 1 . .
C C17 -0.0241(4) 0.4253(4) 0.10533(18) 0.0548(8) Uani d . . . 1 . .
H H17 -0.0646 0.472 0.0667 0.066 Uiso calc U . R 1 . .
C C18 -0.1278(4) 0.2826(4) 0.12374(19) 0.0550(8) Uani d . . . 1 . .
H H18 -0.239 0.2316 0.0978 0.066 Uiso calc U . R 1 . .
C C19 -0.0684(4) 0.2156(3) 0.17984(19) 0.0539(8) Uani d . . . 1 . .
H H19 -0.1392 0.1181 0.1924 0.065 Uiso calc U . R 1 . .
C C20 0.0941(4) 0.2893(3) 0.21833(18) 0.0469(7) Uani d . . . 1 . .
H H20 0.1331 0.2417 0.257 0.056 Uiso calc U . R 1 . .
C C21 0.4599(3) 0.6057(2) 0.42297(14) 0.0315(6) Uani d . . . 1 . .
C C22 0.2853(3) 0.5492(3) 0.41090(15) 0.0381(7) Uani d . . . 1 . .
H H22 0.2219 0.4693 0.3726 0.046 Uiso calc U . R 1 . .
C C23 0.2028(3) 0.6069(3) 0.45338(16) 0.0403(7) Uani d . . . 1 . .
H H23 0.0845 0.5664 0.4432 0.048 Uiso calc U . R 1 . .
C C24 0.2912(3) 0.7247(3) 0.51138(15) 0.0348(6) Uani d . . . 1 . .
C C25 0.4690(3) 0.7815(2) 0.52704(14) 0.0310(6) Uani d . . . 1 . .
C C26 0.5548(3) 0.7206(2) 0.48289(14) 0.0301(6) Uani d . . . 1 . .
C C27 0.2097(4) 0.7888(3) 0.55627(17) 0.0450(7) Uani d . . . 1 . .
H H27 0.0918 0.7515 0.5462 0.054 Uiso calc U . R 1 . .
C C28 0.2972(4) 0.8999(3) 0.61199(17) 0.0450(7) Uani d . . . 1 . .
H H28 0.2396 0.9391 0.6404 0.054 Uiso calc U . R 1 . .
C C29 0.4758(3) 0.9606(3) 0.62936(16) 0.0371(7) Uani d . . . 1 . .
C C30 0.5613(3) 0.8999(2) 0.58643(14) 0.0313(6) Uani d . . . 1 . .
C C31 0.5703(4) 1.0770(3) 0.68733(16) 0.0448(7) Uani d . . . 1 . .
H H31 0.5149 1.1177 0.7163 0.054 Uiso calc U . R 1 . .
C C32 0.7419(4) 1.1329(3) 0.70280(18) 0.0507(8) Uani d . . . 1 . .
H H32 0.8028 1.2126 0.7415 0.061 Uiso calc U . R 1 . .
C C33 0.8265(4) 1.0738(3) 0.66233(17) 0.0467(7) Uani d . . . 1 . .
H H33 0.9443 1.1123 0.6742 0.056 Uiso calc U . R 1 . .
C C34 0.7381(3) 0.9572(3) 0.60378(15) 0.0359(6) Uani d . . . 1 . .
C C35 0.8207(3) 0.8915(3) 0.56101(16) 0.0395(7) Uani d . . . 1 . .
H H35 0.938 0.9267 0.5731 0.047 Uiso calc U . R 1 . .
C C36 0.7343(3) 0.7803(3) 0.50379(15) 0.0353(6) Uani d . . . 1 . .
H H36 0.7933 0.7406 0.4767 0.042 Uiso calc U . R 1 . .
N N1 0.6831(3) 0.6660(2) 0.33710(13) 0.0365(6) Uani d . . . 1 . .
H H1N 0.659(3) 0.745(3) 0.3290(15) 0.050(8) Uiso d . . . 1 . .
N N2 0.4279(3) 0.4395(2) 0.30481(12) 0.0332(5) Uani d . . . 1 . .
O O1 0.8511(2) 0.72399(18) 0.15706(11) 0.0447(5) Uani d . . . 1 . .
O O2 0.7097(3) 0.8285(2) 0.20923(13) 0.0658(7) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.471(3) ?
C1 N2 . 1.487(3) ?
C1 C21 . 1.513(3) ?
C1 H1 . 0.99 ?
C2 N1 . 1.467(3) ?
C2 C8 . 1.525(3) ?
C2 C5 . 1.525(3) ?
C2 C3 . 1.548(3) ?
C3 N2 . 1.473(3) ?
C3 C9 . 1.495(3) ?
C3 C4 . 1.503(3) ?
C4 N2 . 1.475(3) ?
C4 C15 . 1.482(3) ?
C4 H4 . 0.99 ?
C5 O2 . 1.200(3) ?
C5 O1 . 1.313(3) ?
C6 O1 . 1.462(3) ?
C6 C7 . 1.470(4) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C7 H7C . 0.97 ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C8 H8C . 0.97 ?
C9 C10 . 1.380(3) ?
C9 C14 . 1.382(3) ?
C10 C11 . 1.389(4) ?
C10 H10 . 0.94 ?
C11 C12 . 1.369(4) ?
C11 H11 . 0.94 ?
C12 C13 . 1.367(4) ?
C12 H12 . 0.94 ?
C13 C14 . 1.375(4) ?
C13 H13 . 0.94 ?
C14 H14 . 0.94 ?
C15 C16 . 1.383(4) ?
C15 C20 . 1.388(4) ?
C16 C17 . 1.385(4) ?
C16 H16 . 0.94 ?
C17 C18 . 1.375(4) ?
C17 H17 . 0.94 ?
C18 C19 . 1.363(4) ?
C18 H18 . 0.94 ?
C19 C20 . 1.377(4) ?
C19 H19 . 0.94 ?
C20 H20 . 0.94 ?
C21 C22 . 1.389(3) ?
C21 C26 . 1.409(3) ?
C22 C23 . 1.374(3) ?
C22 H22 . 0.94 ?
C23 C24 . 1.396(4) ?
C23 H23 . 0.94 ?
C24 C25 . 1.417(3) ?
C24 C27 . 1.433(3) ?
C25 C30 . 1.419(3) ?
C25 C26 . 1.434(3) ?
C26 C36 . 1.436(3) ?
C27 C28 . 1.333(4) ?
C27 H27 . 0.94 ?
C28 C29 . 1.422(4) ?
C28 H28 . 0.94 ?
C29 C31 . 1.395(4) ?
C29 C30 . 1.419(3) ?
C30 C34 . 1.411(4) ?
C31 C32 . 1.367(4) ?
C31 H31 . 0.94 ?
C32 C33 . 1.378(4) ?
C32 H32 . 0.94 ?
C33 C34 . 1.396(3) ?
C33 H33 . 0.94 ?
C34 C35 . 1.430(3) ?
C35 C36 . 1.348(3) ?
C35 H35 . 0.94 ?
C36 H36 . 0.94 ?
N1 H1N . 0.92(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 107.80(19) ?
N1 C1 C21 . . 111.51(18) ?
N2 C1 C21 . . 112.9(2) ?
N1 C1 H1 . . 108.2 ?
N2 C1 H1 . . 108.2 ?
C21 C1 H1 . . 108.2 ?
N1 C2 C8 . . 109.9(2) ?
N1 C2 C5 . . 105.88(19) ?
C8 C2 C5 . . 114.0(2) ?
N1 C2 C3 . . 104.32(18) ?
C8 C2 C3 . . 109.61(18) ?
C5 C2 C3 . . 112.5(2) ?
N2 C3 C9 . . 119.55(19) ?
N2 C3 C4 . . 59.43(15) ?
C9 C3 C4 . . 118.9(2) ?
N2 C3 C2 . . 106.76(18) ?
C9 C3 C2 . . 120.5(2) ?
C4 C3 C2 . . 116.03(19) ?
N2 C4 C15 . . 116.4(2) ?
N2 C4 C3 . . 59.25(15) ?
C15 C4 C3 . . 123.5(2) ?
N2 C4 H4 . . 115.3 ?
C15 C4 H4 . . 115.3 ?
C3 C4 H4 . . 115.3 ?
O2 C5 O1 . . 122.9(2) ?
O2 C5 C2 . . 123.1(2) ?
O1 C5 C2 . . 114.0(2) ?
O1 C6 C7 . . 107.7(2) ?
O1 C6 H6A . . 110.2 ?
C7 C6 H6A . . 110.2 ?
O1 C6 H6B . . 110.2 ?
C7 C6 H6B . . 110.2 ?
H6A C6 H6B . . 108.5 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C2 C8 H8A . . 109.5 ?
C2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C14 . . 118.2(2) ?
C10 C9 C3 . . 119.4(2) ?
C14 C9 C3 . . 122.3(2) ?
C9 C10 C11 . . 121.1(2) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C12 C11 C10 . . 119.7(3) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C13 C12 C11 . . 119.5(3) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C12 C13 C14 . . 121.1(3) ?
C12 C13 H13 . . 119.4 ?
C14 C13 H13 . . 119.4 ?
C13 C14 C9 . . 120.4(3) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
C16 C15 C20 . . 118.3(3) ?
C16 C15 C4 . . 119.9(2) ?
C20 C15 C4 . . 121.8(2) ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 120.2(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.6(3) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C18 C19 C20 . . 120.7(3) ?
C18 C19 H19 . . 119.6 ?
C20 C19 H19 . . 119.6 ?
C19 C20 C15 . . 120.6(3) ?
C19 C20 H20 . . 119.7 ?
C15 C20 H20 . . 119.7 ?
C22 C21 C26 . . 119.3(2) ?
C22 C21 C1 . . 119.9(2) ?
C26 C21 C1 . . 120.8(2) ?
C23 C22 C21 . . 121.8(2) ?
C23 C22 H22 . . 119.1 ?
C21 C22 H22 . . 119.1 ?
C22 C23 C24 . . 121.2(2) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C23 C24 C25 . . 118.4(2) ?
C23 C24 C27 . . 122.8(2) ?
C25 C24 C27 . . 118.8(2) ?
C24 C25 C30 . . 119.4(2) ?
C24 C25 C26 . . 120.3(2) ?
C30 C25 C26 . . 120.4(2) ?
C21 C26 C25 . . 118.9(2) ?
C21 C26 C36 . . 123.9(2) ?
C25 C26 C36 . . 117.2(2) ?
C28 C27 C24 . . 121.5(3) ?
C28 C27 H27 . . 119.3 ?
C24 C27 H27 . . 119.3 ?
C27 C28 C29 . . 121.5(3) ?
C27 C28 H28 . . 119.2 ?
C29 C28 H28 . . 119.2 ?
C31 C29 C30 . . 118.6(3) ?
C31 C29 C28 . . 122.6(2) ?
C30 C29 C28 . . 118.8(2) ?
C34 C30 C25 . . 120.4(2) ?
C34 C30 C29 . . 119.5(2) ?
C25 C30 C29 . . 120.1(2) ?
C32 C31 C29 . . 121.3(3) ?
C32 C31 H31 . . 119.3 ?
C29 C31 H31 . . 119.3 ?
C31 C32 C33 . . 120.8(3) ?
C31 C32 H32 . . 119.6 ?
C33 C32 H32 . . 119.6 ?
C32 C33 C34 . . 120.3(3) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
C33 C34 C30 . . 119.5(2) ?
C33 C34 C35 . . 122.1(3) ?
C30 C34 C35 . . 118.4(2) ?
C36 C35 C34 . . 121.6(2) ?
C36 C35 H35 . . 119.2 ?
C34 C35 H35 . . 119.2 ?
C35 C36 C26 . . 122.0(2) ?
C35 C36 H36 . . 119.0 ?
C26 C36 H36 . . 119.0 ?
C2 N1 C1 . . 106.23(18) ?
C2 N1 H1N . . 110.7(16) ?
C1 N1 H1N . . 110.6(17) ?
C3 N2 C4 . . 61.32(15) ?
C3 N2 C1 . . 106.67(18) ?
C4 N2 C1 . . 111.89(18) ?
C5 O1 C6 . . 116.60(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 N2 . . . . -20.5(2) ?
C8 C2 C3 N2 . . . . 97.1(2) ?
C5 C2 C3 N2 . . . . -134.9(2) ?
N1 C2 C3 C9 . . . . -161.3(2) ?
C8 C2 C3 C9 . . . . -43.7(3) ?
C5 C2 C3 C9 . . . . 84.4(3) ?
N1 C2 C3 C4 . . . . 43.1(3) ?
C8 C2 C3 C4 . . . . 160.8(2) ?
C5 C2 C3 C4 . . . . -71.2(3) ?
C9 C3 C4 N2 . . . . 109.2(2) ?
C2 C3 C4 N2 . . . . -94.8(2) ?
N2 C3 C4 C15 . . . . -103.2(2) ?
C9 C3 C4 C15 . . . . 6.0(3) ?
C2 C3 C4 C15 . . . . 162.0(2) ?
N1 C2 C5 O2 . . . . -33.1(3) ?
C8 C2 C5 O2 . . . . -154.1(3) ?
C3 C2 C5 O2 . . . . 80.2(3) ?
N1 C2 C5 O1 . . . . 146.0(2) ?
C8 C2 C5 O1 . . . . 25.0(3) ?
C3 C2 C5 O1 . . . . -100.7(2) ?
N2 C3 C9 C10 . . . . 154.8(2) ?
C4 C3 C9 C10 . . . . 85.6(3) ?
C2 C3 C9 C10 . . . . -69.3(3) ?
N2 C3 C9 C14 . . . . -23.3(4) ?
C4 C3 C9 C14 . . . . -92.5(3) ?
C2 C3 C9 C14 . . . . 112.6(3) ?
C14 C9 C10 C11 . . . . 0.7(4) ?
C3 C9 C10 C11 . . . . -177.5(2) ?
C9 C10 C11 C12 . . . . 0.1(4) ?
C10 C11 C12 C13 . . . . -0.9(4) ?
C11 C12 C13 C14 . . . . 0.7(5) ?
C12 C13 C14 C9 . . . . 0.1(4) ?
C10 C9 C14 C13 . . . . -0.8(4) ?
C3 C9 C14 C13 . . . . 177.3(3) ?
N2 C4 C15 C16 . . . . 178.4(2) ?
C3 C4 C15 C16 . . . . -112.5(3) ?
N2 C4 C15 C20 . . . . 0.8(3) ?
C3 C4 C15 C20 . . . . 70.0(3) ?
C20 C15 C16 C17 . . . . 0.3(4) ?
C4 C15 C16 C17 . . . . -177.4(2) ?
C15 C16 C17 C18 . . . . -0.3(4) ?
C16 C17 C18 C19 . . . . 0.1(4) ?
C17 C18 C19 C20 . . . . 0.1(4) ?
C18 C19 C20 C15 . . . . -0.1(4) ?
C16 C15 C20 C19 . . . . 0.0(4) ?
C4 C15 C20 C19 . . . . 177.6(2) ?
N1 C1 C21 C22 . . . . 128.5(2) ?
N2 C1 C21 C22 . . . . 7.0(3) ?
N1 C1 C21 C26 . . . . -50.7(3) ?
N2 C1 C21 C26 . . . . -172.23(19) ?
C26 C21 C22 C23 . . . . 3.0(4) ?
C1 C21 C22 C23 . . . . -176.2(2) ?
C21 C22 C23 C24 . . . . -0.6(4) ?
C22 C23 C24 C25 . . . . -1.5(4) ?
C22 C23 C24 C27 . . . . 179.3(2) ?
C23 C24 C25 C30 . . . . -179.2(2) ?
C27 C24 C25 C30 . . . . 0.0(3) ?
C23 C24 C25 C26 . . . . 1.2(3) ?
C27 C24 C25 C26 . . . . -179.6(2) ?
C22 C21 C26 C25 . . . . -3.2(3) ?
C1 C21 C26 C25 . . . . 176.0(2) ?
C22 C21 C26 C36 . . . . 175.8(2) ?
C1 C21 C26 C36 . . . . -4.9(3) ?
C24 C25 C26 C21 . . . . 1.1(3) ?
C30 C25 C26 C21 . . . . -178.4(2) ?
C24 C25 C26 C36 . . . . -178.0(2) ?
C30 C25 C26 C36 . . . . 2.5(3) ?
C23 C24 C27 C28 . . . . 179.2(2) ?
C25 C24 C27 C28 . . . . 0.0(4) ?
C24 C27 C28 C29 . . . . 0.2(4) ?
C27 C28 C29 C31 . . . . 180.0(2) ?
C27 C28 C29 C30 . . . . -0.4(4) ?
C24 C25 C30 C34 . . . . 179.2(2) ?
C26 C25 C30 C34 . . . . -1.2(3) ?
C24 C25 C30 C29 . . . . -0.2(3) ?
C26 C25 C30 C29 . . . . 179.4(2) ?
C31 C29 C30 C34 . . . . 0.6(3) ?
C28 C29 C30 C34 . . . . -179.0(2) ?
C31 C29 C30 C25 . . . . -180.0(2) ?
C28 C29 C30 C25 . . . . 0.4(3) ?
C30 C29 C31 C32 . . . . 0.3(4) ?
C28 C29 C31 C32 . . . . 179.9(2) ?
C29 C31 C32 C33 . . . . -1.2(4) ?
C31 C32 C33 C34 . . . . 1.1(4) ?
C32 C33 C34 C30 . . . . -0.2(4) ?
C32 C33 C34 C35 . . . . -179.3(2) ?
C25 C30 C34 C33 . . . . 179.9(2) ?
C29 C30 C34 C33 . . . . -0.7(4) ?
C25 C30 C34 C35 . . . . -1.0(3) ?
C29 C30 C34 C35 . . . . 178.4(2) ?
C33 C34 C35 C36 . . . . -179.0(2) ?
C30 C34 C35 C36 . . . . 1.9(4) ?
C34 C35 C36 C26 . . . . -0.5(4) ?
C21 C26 C36 C35 . . . . 179.3(2) ?
C25 C26 C36 C35 . . . . -1.6(3) ?
C8 C2 N1 C1 . . . . -88.8(2) ?
C5 C2 N1 C1 . . . . 147.6(2) ?
C3 C2 N1 C1 . . . . 28.6(2) ?
N2 C1 N1 C2 . . . . -26.8(3) ?
C21 C1 N1 C2 . . . . -151.2(2) ?
C9 C3 N2 C4 . . . . -108.0(2) ?
C2 C3 N2 C4 . . . . 110.8(2) ?
C9 C3 N2 C1 . . . . 145.7(2) ?
C4 C3 N2 C1 . . . . -106.25(19) ?
C2 C3 N2 C1 . . . . 4.5(2) ?
C15 C4 N2 C3 . . . . 114.9(2) ?
C15 C4 N2 C1 . . . . -147.5(2) ?
C3 C4 N2 C1 . . . . 97.6(2) ?
N1 C1 N2 C3 . . . . 13.3(2) ?
C21 C1 N2 C3 . . . . 136.92(19) ?
N1 C1 N2 C4 . . . . -51.9(2) ?
C21 C1 N2 C4 . . . . 71.7(2) ?
O2 C5 O1 C6 . . . . 2.4(4) ?
C2 C5 O1 C6 . . . . -176.7(2) ?
C7 C6 O1 C5 . . . . -162.5(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O2 . 0.92(3) 2.23(3) 2.700(3) 111.(2) ?



