# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1566171'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-19 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         'C14 H11 N3 O2'
_chemical_formula_sum            'C14 H11 N3 O2'
_chemical_formula_weight         253.26

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.1726(7)
_cell_length_b                   12.0345(12)
_cell_length_c                   14.2401(12)
_cell_angle_alpha                110.964(3)
_cell_angle_beta                 103.662(3)
_cell_angle_gamma                98.181(3)
_cell_volume                     1230.50(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2016
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      24.10

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10224
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.836
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4456
_reflns_number_gt                2673
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0386P)²+0.2953P] 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         4456
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_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
C1A C 0.2879(4) 0.7515(3) 0.1079(2) 0.0312(8) Uani 1 1 d . . . . .
C2A C 0.3241(3) 0.5771(3) -0.0177(2) 0.0220(7) Uani 1 1 d . . . . .
C3A C 0.2460(3) 0.5396(3) 0.05398(19) 0.0198(6) Uani 1 1 d . . . . .
C4A C 0.2273(3) 0.6436(3) 0.1295(2) 0.0233(7) Uani 1 1 d . . . . .
C5A C 0.1539(4) 0.6370(3) 0.2061(2) 0.0307(8) Uani 1 1 d . . . . .
H5A H 0.1442 0.7088 0.2590 0.037 Uiso 1 1 calc R U . . .
C6A C 0.0954(3) 0.5217(3) 0.2025(2) 0.0285(7) Uani 1 1 d . . . . .
H6A H 0.0426 0.5139 0.2533 0.034 Uiso 1 1 calc R U . . .
C7A C 0.1119(4) 0.4171(3) 0.1264(2) 0.0306(8) Uani 1 1 d . . . . .
H7A H 0.0693 0.3390 0.1255 0.037 Uiso 1 1 calc R U . . .
C8A C 0.1900(4) 0.4245(3) 0.0510(2) 0.0264(7) Uani 1 1 d . . . . .
H8A H 0.2041 0.3532 -0.0003 0.032 Uiso 1 1 calc R U . . .
C9A C 0.3940(4) 0.7763(3) -0.03585(19) 0.0243(7) Uani 1 1 d . . . . .
C10A C 0.5958(4) 0.8599(3) -0.0909(2) 0.0270(7) Uani 1 1 d . . . . .
C11A C 0.4712(4) 0.9012(3) -0.1432(2) 0.0285(7) Uani 1 1 d . . . . .
H11A H 0.4993 0.9457 -0.1829 0.034 Uiso 1 1 calc R U . . .
C12A C 0.3047(4) 0.8772(3) -0.1371(2) 0.0256(7) Uani 1 1 d . . . . .
C13A C 0.7794(4) 0.8843(3) -0.0939(2) 0.0411(9) Uani 1 1 d . . . . .
H13A H 0.8547 0.8674 -0.0387 0.062 Uiso 1 1 calc R U . . .
H13B H 0.8192 0.9706 -0.0816 0.062 Uiso 1 1 calc R U . . .
H13C H 0.7841 0.8311 -0.1633 0.062 Uiso 1 1 calc R U . . .
C14A C 0.1626(4) 0.9211(3) -0.1891(2) 0.0404(9) Uani 1 1 d . . . . .
H14A H 0.0535 0.8570 -0.2191 0.061 Uiso 1 1 calc R U . . .
H14B H 0.1919 0.9396 -0.2457 0.061 Uiso 1 1 calc R U . . .
H14C H 0.1489 0.9955 -0.1367 0.061 Uiso 1 1 calc R U . . .
C1B C 0.9176(4) 0.3537(3) 0.4149(2) 0.0244(7) Uani 1 1 d . . . . .
C2B C 0.7271(4) 0.2676(3) 0.4832(2) 0.0283(7) Uani 1 1 d . . . . .
C3B C 0.6351(3) 0.3322(3) 0.42465(19) 0.0219(7) Uani 1 1 d . . . . .
C4B C 0.7483(3) 0.3823(3) 0.38329(19) 0.0216(7) Uani 1 1 d . . . . .
C5B C 0.6971(4) 0.4469(3) 0.3237(2) 0.0285(7) Uani 1 1 d . . . . .
H5B H 0.7752 0.4818 0.2959 0.034 Uiso 1 1 calc R U . . .
C6B C 0.5283(4) 0.4591(3) 0.3057(2) 0.0315(8) Uani 1 1 d . . . . .
H6B H 0.4889 0.5020 0.2638 0.038 Uiso 1 1 calc R U . . .
C7B C 0.4147(4) 0.4098(3) 0.3480(2) 0.0316(8) Uani 1 1 d . . . . .
H7B H 0.2998 0.4206 0.3355 0.038 Uiso 1 1 calc R U . . .
C8B C 0.4675(4) 0.3453(3) 0.4079(2) 0.0287(7) Uani 1 1 d . . . . .
H8B H 0.3903 0.3111 0.4366 0.034 Uiso 1 1 calc R U . . .
C9B C 1.0235(3) 0.2269(3) 0.5116(2) 0.0247(7) Uani 1 1 d . . . . .
C10B C 1.1818(4) 0.1898(3) 0.6447(2) 0.0272(7) Uani 1 1 d . . . . .
C11B C 1.2513(4) 0.1146(3) 0.5742(2) 0.0283(7) Uani 1 1 d . . . . .
H11B H 1.3339 0.0742 0.5973 0.034 Uiso 1 1 calc R U . . .
C12B C 1.1986(4) 0.0992(3) 0.4699(2) 0.0275(7) Uani 1 1 d . . . . .
C13B C 1.2316(4) 0.2113(3) 0.7591(2) 0.0426(9) Uani 1 1 d . . . . .
H13D H 1.2775 0.2996 0.8030 0.064 Uiso 1 1 calc R U . . .
H13E H 1.3209 0.1681 0.7738 0.064 Uiso 1 1 calc R U . . .
H13F H 1.1290 0.1803 0.7754 0.064 Uiso 1 1 calc R U . . .
C14B C 1.2658(4) 0.0195(3) 0.3874(2) 0.0371(8) Uani 1 1 d . . . . .
H14D H 1.1898 0.0029 0.3169 0.056 Uiso 1 1 calc R U . . .
H14E H 1.2675 -0.0583 0.3948 0.056 Uiso 1 1 calc R U . . .
H14F H 1.3839 0.0617 0.3966 0.056 Uiso 1 1 calc R U . . .
N1A N 0.3478(3) 0.7055(2) 0.02056(16) 0.0256(6) Uani 1 1 d . . . . .
N2A N 0.2631(3) 0.8114(2) -0.08278(16) 0.0264(6) Uani 1 1 d . . . . .
N3A N 0.5585(3) 0.7959(2) -0.03427(16) 0.0268(6) Uani 1 1 d . . . . .
N1B N 0.8972(3) 0.2846(2) 0.47528(16) 0.0253(6) Uani 1 1 d . . . . .
N2B N 1.0810(3) 0.1559(2) 0.43747(17) 0.0266(6) Uani 1 1 d . . . . .
N3B N 1.0660(3) 0.2479(2) 0.61308(17) 0.0266(6) Uani 1 1 d . . . . .
O1A O 0.2907(3) 0.8575(2) 0.15381(16) 0.0521(7) Uani 1 1 d . . . . .
O2A O 0.3588(3) 0.51591(18) -0.09457(14) 0.0308(5) Uani 1 1 d . . . . .
O1B O 1.0503(2) 0.3835(2) 0.39670(15) 0.0348(5) Uani 1 1 d . . . . .
O2B O 0.6735(3) 0.2082(2) 0.52737(16) 0.0395(6) Uani 1 1 d . . . . .


_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
C1A O1A 1.201(3) . ?
C1A N1A 1.402(3) . ?
C1A C4A 1.483(4) . ?
C2A O2A 1.204(3) . ?
C2A N1A 1.409(4) . ?
C2A C3A 1.486(3) . ?
C3A C8A 1.377(4) . ?
C3A C4A 1.384(4) . ?
C4A C5A 1.384(3) . ?
C5A C6A 1.380(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.385(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.394(4) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A N3A 1.325(3) . ?
C9A N2A 1.327(4) . ?
C9A N1A 1.434(3) . ?
C10A N3A 1.353(3) . ?
C10A C11A 1.375(4) . ?
C10A C13A 1.501(4) . ?
C11A C12A 1.379(4) . ?
C11A H11A 0.9500 . ?
C12A N2A 1.352(3) . ?
C12A C14A 1.492(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C1B O1B 1.208(3) . ?
C1B N1B 1.413(3) . ?
C1B C4B 1.479(4) . ?
C2B O2B 1.209(3) . ?
C2B N1B 1.413(3) . ?
C2B C3B 1.483(4) . ?
C3B C8B 1.376(4) . ?
C3B C4B 1.385(3) . ?
C4B C5B 1.378(4) . ?
C5B C6B 1.382(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.393(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.382(4) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B N3B 1.323(3) . ?
C9B N2B 1.330(3) . ?
C9B N1B 1.422(3) . ?
C10B N3B 1.342(4) . ?
C10B C11B 1.384(4) . ?
C10B C13B 1.497(4) . ?
C11B C12B 1.381(4) . ?
C11B H11B 0.9500 . ?
C12B N2B 1.343(4) . ?
C12B C14B 1.500(4) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

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
O1A C1A N1A 125.0(3) . . ?
O1A C1A C4A 129.6(3) . . ?
N1A C1A C4A 105.4(2) . . ?
O2A C2A N1A 124.4(2) . . ?
O2A C2A C3A 130.2(3) . . ?
N1A C2A C3A 105.3(2) . . ?
C8A C3A C4A 121.3(2) . . ?
C8A C3A C2A 130.2(3) . . ?
C4A C3A C2A 108.4(2) . . ?
C5A C4A C3A 121.6(3) . . ?
C5A C4A C1A 129.5(3) . . ?
C3A C4A C1A 108.8(2) . . ?
C6A C5A C4A 117.2(3) . . ?
C6A C5A H5A 121.4 . . ?
C4A C5A H5A 121.4 . . ?
C5A C6A C7A 121.4(3) . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A H6A 119.3 . . ?
C6A C7A C8A 121.2(3) . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A H7A 119.4 . . ?
C3A C8A C7A 117.2(3) . . ?
C3A C8A H8A 121.4 . . ?
C7A C8A H8A 121.4 . . ?
N3A C9A N2A 129.9(2) . . ?
N3A C9A N1A 115.9(3) . . ?
N2A C9A N1A 114.3(2) . . ?
N3A C10A C11A 121.5(3) . . ?
N3A C10A C13A 117.1(3) . . ?
C11A C10A C13A 121.4(3) . . ?
C10A C11A C12A 119.1(3) . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A H11A 120.5 . . ?
N2A C12A C11A 120.7(3) . . ?
N2A C12A C14A 116.6(3) . . ?
C11A C12A C14A 122.7(3) . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O1B C1B N1B 125.1(3) . . ?
O1B C1B C4B 128.9(3) . . ?
N1B C1B C4B 106.0(2) . . ?
O2B C2B N1B 124.4(3) . . ?
O2B C2B C3B 129.5(3) . . ?
N1B C2B C3B 106.0(2) . . ?
C8B C3B C4B 121.3(3) . . ?
C8B C3B C2B 130.4(3) . . ?
C4B C3B C2B 108.4(2) . . ?
C5B C4B C3B 121.2(3) . . ?
C5B C4B C1B 130.0(2) . . ?
C3B C4B C1B 108.7(2) . . ?
C4B C5B C6B 117.7(3) . . ?
C4B C5B H5B 121.2 . . ?
C6B C5B H5B 121.2 . . ?
C5B C6B C7B 121.2(3) . . ?
C5B C6B H6B 119.4 . . ?
C7B C6B H6B 119.4 . . ?
C8B C7B C6B 120.7(3) . . ?
C8B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
C3B C8B C7B 118.0(3) . . ?
C3B C8B H8B 121.0 . . ?
C7B C8B H8B 121.0 . . ?
N3B C9B N2B 128.3(3) . . ?
N3B C9B N1B 116.7(3) . . ?
N2B C9B N1B 115.0(2) . . ?
N3B C10B C11B 121.0(2) . . ?
N3B C10B C13B 116.7(3) . . ?
C11B C10B C13B 122.4(3) . . ?
C12B C11B C10B 118.9(3) . . ?
C12B C11B H11B 120.5 . . ?
C10B C11B H11B 120.5 . . ?
N2B C12B C11B 120.4(3) . . ?
N2B C12B C14B 116.6(2) . . ?
C11B C12B C14B 123.0(3) . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C1A N1A C2A 112.0(2) . . ?
C1A N1A C9A 123.4(2) . . ?
C2A N1A C9A 123.4(2) . . ?
C9A N2A C12A 114.8(2) . . ?
C9A N3A C10A 114.1(2) . . ?
C2B N1B C1B 110.9(2) . . ?
C2B N1B C9B 124.3(2) . . ?
C1B N1B C9B 124.4(2) . . ?
C9B N2B C12B 116.0(2) . . ?
C9B N3B C10B 115.5(2) . . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1566173'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-19 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         'C32 H29 N5 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C40 H45 N5 O4'
_chemical_formula_weight         659.81

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.7201(16)
_cell_length_b                   8.3942(6)
_cell_length_c                   26.601(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.639(3)
_cell_angle_gamma                90
_cell_volume                     3460.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2939
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      24.82

_exptl_crystal_description       sheet
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19826
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.820
_diffrn_reflns_theta_max         25.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6260
_reflns_number_gt                3613
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0538P)²+2.0372P] 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         6260
_refine_ls_number_parameters     487
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.072
_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_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
C1 C 0.9363(2) 0.1781(3) 0.23730(12) 0.0343(7) Uani 1 1 d . . . . .
C2 C 1.0538(2) 0.3470(3) 0.25807(11) 0.0288(7) Uani 1 1 d . . . . .
C3 C 1.08675(19) 0.1808(3) 0.25805(10) 0.0254(6) Uani 1 1 d . . . . .
C4 C 1.01695(19) 0.0807(3) 0.24575(11) 0.0286(7) Uani 1 1 d . . . . .
C5 C 1.0280(2) -0.0826(3) 0.24382(13) 0.0409(8) Uani 1 1 d . . . . .
H5 H 0.9802 -0.1524 0.2353 0.049 Uiso 1 1 calc R U . . .
C6 C 1.1117(2) -0.1401(4) 0.25482(12) 0.0405(8) Uani 1 1 d . . . . .
H6 H 1.1213 -0.2517 0.2539 0.049 Uiso 1 1 calc R U . . .
C7 C 1.1816(2) -0.0390(3) 0.26714(12) 0.0363(8) Uani 1 1 d . . . . .
H7 H 1.2382 -0.0819 0.2743 0.044 Uiso 1 1 calc R U . . .
C8 C 1.1697(2) 0.1240(3) 0.26905(11) 0.0335(7) Uani 1 1 d . . . . .
H8 H 1.2173 0.1942 0.2777 0.040 Uiso 1 1 calc R U . . .
C9 C 0.90816(19) 0.4728(3) 0.24561(11) 0.0294(7) Uani 1 1 d . . . . .
C10 C 0.85290(18) 0.6576(3) 0.29291(11) 0.0267(7) Uani 1 1 d . . . . .
C11 C 0.81245(18) 0.7259(3) 0.24781(11) 0.0274(7) Uani 1 1 d . . . . .
H11 H 0.7769 0.8171 0.2486 0.033 Uiso 1 1 calc R U . . .
C12 C 0.82407(18) 0.6607(3) 0.20141(11) 0.0261(6) Uani 1 1 d . . . . .
C13 C 0.84841(19) 0.7277(3) 0.34272(11) 0.0294(7) Uani 1 1 d . . . . .
H13 H 0.8067 0.8081 0.3451 0.035 Uiso 1 1 calc R U . . .
C14 C 0.90117(19) 0.6822(3) 0.38501(11) 0.0288(7) Uani 1 1 d . . . . .
H14 H 0.9378 0.5950 0.3806 0.035 Uiso 1 1 calc R U . . .
C15 C 0.94441(19) 0.8671(3) 0.53770(11) 0.0278(7) Uani 1 1 d . . . . .
C16 C 0.87345(19) 0.9190(3) 0.50243(11) 0.0304(7) Uani 1 1 d . . . . .
H16 H 0.8354 0.9960 0.5125 0.036 Uiso 1 1 calc R U . . .
C17 C 0.85787(19) 0.8604(3) 0.45328(11) 0.0296(7) Uani 1 1 d . . . . .
H17 H 0.8097 0.8993 0.4302 0.036 Uiso 1 1 calc R U . . .
C18 C 0.91133(19) 0.7447(3) 0.43650(11) 0.0270(7) Uani 1 1 d . . . . .
C19 C 0.9806(2) 0.6916(3) 0.47252(11) 0.0308(7) Uani 1 1 d . . . . .
H19 H 1.0176 0.6121 0.4627 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9974(2) 0.7496(3) 0.52167(11) 0.0315(7) Uani 1 1 d . . . . .
H20 H 1.0452 0.7097 0.5449 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9077(2) 1.0481(4) 0.60336(13) 0.0452(9) Uani 1 1 d . . . . .
H21A H 0.9032 1.1387 0.5798 0.068 Uiso 1 1 calc R U . . .
H21B H 0.9331 1.0836 0.6377 0.068 Uiso 1 1 calc R U . . .
H21C H 0.8500 1.0044 0.6039 0.068 Uiso 1 1 calc R U . . .
C22 C 1.0369(2) 0.8710(4) 0.62216(12) 0.0436(8) Uani 1 1 d . . . . .
H22A H 1.0288 0.7591 0.6307 0.065 Uiso 1 1 calc R U . . .
H22B H 1.0438 0.9355 0.6533 0.065 Uiso 1 1 calc R U . . .
H22C H 1.0886 0.8811 0.6063 0.065 Uiso 1 1 calc R U . . .
C23 C 0.78813(19) 0.7342(3) 0.15281(11) 0.0292(7) Uani 1 1 d . . . . .
H23 H 0.7499 0.8218 0.1530 0.035 Uiso 1 1 calc R U . . .
C24 C 0.80630(18) 0.6842(3) 0.10801(11) 0.0283(7) Uani 1 1 d . . . . .
H24 H 0.8404 0.5904 0.1093 0.034 Uiso 1 1 calc R U . . .
C25 C 0.74036(19) 0.8845(3) -0.04212(11) 0.0302(7) Uani 1 1 d . . . . .
C26 C 0.70752(19) 0.9504(3) -0.00060(11) 0.0311(7) Uani 1 1 d . . . . .
H26 H 0.6708 1.0409 -0.0060 0.037 Uiso 1 1 calc R U . . .
C27 C 0.72742(19) 0.8865(3) 0.04753(11) 0.0295(7) Uani 1 1 d . . . . .
H27 H 0.7041 0.9341 0.0746 0.035 Uiso 1 1 calc R U . . .
C28 C 0.78115(18) 0.7534(3) 0.05770(10) 0.0261(6) Uani 1 1 d . . . . .
C29 C 0.8134(2) 0.6889(3) 0.01641(11) 0.0329(7) Uani 1 1 d . . . . .
H29 H 0.8500 0.5983 0.0219 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7944(2) 0.7515(3) -0.03202(11) 0.0339(7) Uani 1 1 d . . . . .
H30 H 0.8182 0.7038 -0.0589 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6583(3) 1.0743(4) -0.10109(13) 0.0551(10) Uani 1 1 d . . . . .
H31A H 0.6013 1.0333 -0.0975 0.083 Uiso 1 1 calc R U . . .
H31B H 0.6570 1.1129 -0.1360 0.083 Uiso 1 1 calc R U . . .
H31C H 0.6738 1.1621 -0.0770 0.083 Uiso 1 1 calc R U . . .
C32 C 0.7499(3) 0.8721(4) -0.13326(12) 0.0499(10) Uani 1 1 d . . . . .
H32A H 0.8131 0.8685 -0.1276 0.075 Uiso 1 1 calc R U . . .
H32B H 0.7291 0.9325 -0.1644 0.075 Uiso 1 1 calc R U . . .
H32C H 0.7269 0.7634 -0.1369 0.075 Uiso 1 1 calc R U . . .
N1 N 0.96439(15) 0.3369(3) 0.24535(9) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.87409(15) 0.5285(3) 0.20049(9) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.90197(15) 0.5248(3) 0.29183(9) 0.0290(6) Uani 1 1 d . . . . .
N4 N 0.96171(18) 0.9265(3) 0.58656(9) 0.0379(7) Uani 1 1 d . . . . .
N5 N 0.72125(19) 0.9488(3) -0.09039(9) 0.0413(7) Uani 1 1 d . . . . .
O1 O 0.86281(15) 0.1367(3) 0.22656(11) 0.0589(7) Uani 1 1 d . . . . .
O2 O 1.09456(14) 0.4689(2) 0.26686(9) 0.0444(6) Uani 1 1 d . . . . .
O3A O 0.1473(4) 0.4946(6) 0.1302(2) 0.0994(18) Uani 0.671(4) 1 d D U P A 1
C33A C 0.0601(6) 0.5210(10) 0.1282(4) 0.111(3) Uani 0.671(4) 1 d D U P A 1
H33A H 0.0436 0.4932 0.1614 0.133 Uiso 0.671(4) 1 calc R U P A 1
H33B H 0.0270 0.4517 0.1018 0.133 Uiso 0.671(4) 1 calc R U P A 1
C34A C 0.0383(4) 0.6893(8) 0.1161(3) 0.083(2) Uani 0.671(4) 1 d D U P A 1
H34A H 0.0075 0.7374 0.1419 0.100 Uiso 0.671(4) 1 calc R U P A 1
H34B H 0.0024 0.7001 0.0820 0.100 Uiso 0.671(4) 1 calc R U P A 1
C35A C 0.1252(4) 0.7641(7) 0.1175(3) 0.0765(19) Uani 0.671(4) 1 d D U P A 1
H35A H 0.1233 0.8462 0.0907 0.092 Uiso 0.671(4) 1 calc R U P A 1
H35B H 0.1456 0.8139 0.1511 0.092 Uiso 0.671(4) 1 calc R U P A 1
C36A C 0.1796(6) 0.6358(12) 0.1088(5) 0.103(3) Uani 0.671(4) 1 d D U P A 1
H36A H 0.2398 0.6571 0.1253 0.124 Uiso 0.671(4) 1 calc R U P A 1
H36B H 0.1787 0.6215 0.0717 0.124 Uiso 0.671(4) 1 calc R U P A 1
O3B O 0.8914(4) 0.3240(6) 0.06026(18) 0.0845(16) Uani 0.671(4) 1 d D U P A 1
C33B C 0.8721(6) 0.2279(11) 0.0998(3) 0.066(2) Uani 0.671(4) 1 d D U P A 1
H33C H 0.8135 0.1821 0.0906 0.079 Uiso 0.671(4) 1 calc R U P A 1
H33D H 0.8744 0.2910 0.1314 0.079 Uiso 0.671(4) 1 calc R U P A 1
C34B C 0.9383(5) 0.0984(8) 0.1073(2) 0.0653(17) Uani 0.671(4) 1 d D U P A 1
H34C H 0.9135 -0.0018 0.1181 0.078 Uiso 0.671(4) 1 calc R U P A 1
H34D H 0.9883 0.1292 0.1333 0.078 Uiso 0.671(4) 1 calc R U P A 1
C35B C 0.9640(9) 0.0804(15) 0.0560(3) 0.083(3) Uani 0.671(4) 1 d D U P A 1
H35C H 1.0276 0.0816 0.0586 0.099 Uiso 0.671(4) 1 calc R U P A 1
H35D H 0.9413 -0.0200 0.0394 0.099 Uiso 0.671(4) 1 calc R U P A 1
C36B C 0.9245(6) 0.2211(9) 0.0272(3) 0.100(2) Uani 0.671(4) 1 d D U P A 1
H36C H 0.9684 0.2772 0.0112 0.120 Uiso 0.671(4) 1 calc R U P A 1
H36D H 0.8776 0.1859 -0.0001 0.120 Uiso 0.671(4) 1 calc R U P A 1
O3Z O 0.1846(11) 0.595(2) 0.1166(7) 0.113(4) Uiso 0.329(4) 1 d D U P A 2
C33Z C 0.1287(12) 0.557(3) 0.1504(6) 0.105(4) Uiso 0.329(4) 1 d D U P A 2
H33G H 0.1424 0.6233 0.1816 0.126 Uiso 0.329(4) 1 calc R U P A 2
H33H H 0.1349 0.4439 0.1604 0.126 Uiso 0.329(4) 1 calc R U P A 2
C34Z C 0.0397(12) 0.589(3) 0.1247(7) 0.115(5) Uiso 0.329(4) 1 d D U P A 2
H34G H 0.0164 0.6872 0.1381 0.138 Uiso 0.329(4) 1 calc R U P A 2
H34H H 0.0010 0.4987 0.1286 0.138 Uiso 0.329(4) 1 calc R U P A 2
C35Z C 0.0506(9) 0.610(2) 0.0698(5) 0.093(4) Uiso 0.329(4) 1 d D U P A 2
H35G H 0.0455 0.5068 0.0516 0.112 Uiso 0.329(4) 1 calc R U P A 2
H35H H 0.0068 0.6846 0.0518 0.112 Uiso 0.329(4) 1 calc R U P A 2
C36Z C 0.1375(10) 0.6757(19) 0.0731(6) 0.092(4) Uiso 0.329(4) 1 d D U P A 2
H36G H 0.1617 0.6521 0.0418 0.111 Uiso 0.329(4) 1 calc R U P A 2
H36H H 0.1377 0.7924 0.0785 0.111 Uiso 0.329(4) 1 calc R U P A 2
O3Y O 0.9635(8) 0.1711(14) 0.1352(4) 0.107(4) Uiso 0.329(4) 1 d D U P A 2
C33Y C 0.8764(12) 0.204(4) 0.1116(7) 0.082(5) Uiso 0.329(4) 1 d D U P A 2
H33E H 0.8555 0.3038 0.1252 0.098 Uiso 0.329(4) 1 calc R U P A 2
H33F H 0.8376 0.1157 0.1177 0.098 Uiso 0.329(4) 1 calc R U P A 2
C34Y C 0.8798(11) 0.220(2) 0.0565(6) 0.083(4) Uiso 0.329(4) 1 d D U P A 2
H34E H 0.9016 0.3256 0.0482 0.099 Uiso 0.329(4) 1 calc R U P A 2
H34F H 0.8228 0.2001 0.0352 0.099 Uiso 0.329(4) 1 calc R U P A 2
C35Y C 0.9439(17) 0.088(4) 0.0507(7) 0.082(5) Uiso 0.329(4) 1 d D U P A 2
H35E H 0.9136 -0.0104 0.0371 0.098 Uiso 0.329(4) 1 calc R U P A 2
H35F H 0.9838 0.1211 0.0275 0.098 Uiso 0.329(4) 1 calc R U P A 2
C36Y C 0.9911(12) 0.062(2) 0.1029(6) 0.115(5) Uiso 0.329(4) 1 d D U P A 2
H36E H 0.9803 -0.0476 0.1143 0.138 Uiso 0.329(4) 1 calc R U P A 2
H36F H 1.0539 0.0741 0.1034 0.138 Uiso 0.329(4) 1 calc R U P 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
C1 O1 1.194(4) . ?
C1 N1 1.410(4) . ?
C1 C4 1.494(4) . ?
C2 O2 1.209(3) . ?
C2 N1 1.393(4) . ?
C2 C3 1.487(4) . ?
C3 C8 1.374(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N2 1.315(4) . ?
C9 N3 1.324(4) . ?
C9 N1 1.444(3) . ?
C10 N3 1.359(3) . ?
C10 C11 1.385(4) . ?
C10 C13 1.462(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 N2 1.363(3) . ?
C12 C23 1.458(4) . ?
C13 C14 1.337(4) . ?
C13 H13 0.9500 . ?
C14 C18 1.451(4) . ?
C14 H14 0.9500 . ?
C15 N4 1.376(4) . ?
C15 C16 1.401(4) . ?
C15 C20 1.403(4) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(4) . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N4 1.446(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.462(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.339(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.452(4) . ?
C24 H24 0.9500 . ?
C25 N5 1.379(4) . ?
C25 C30 1.402(4) . ?
C25 C26 1.408(4) . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N5 1.441(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N5 1.445(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O3A C33A 1.381(9) . ?
O3A C36A 1.444(10) . ?
C33A C34A 1.476(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.498(8) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.419(10) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
O3B C36B 1.394(7) . ?
O3B C33B 1.397(9) . ?
C33B C34B 1.495(9) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.496(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.485(11) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
O3Z C33Z 1.394(13) . ?
O3Z C36Z 1.437(13) . ?
C33Z C34Z 1.475(15) . ?
C33Z H33G 0.9900 . ?
C33Z H33H 0.9900 . ?
C34Z C35Z 1.509(16) . ?
C34Z H34G 0.9900 . ?
C34Z H34H 0.9900 . ?
C35Z C36Z 1.462(13) . ?
C35Z H35G 0.9900 . ?
C35Z H35H 0.9900 . ?
C36Z H36G 0.9900 . ?
C36Z H36H 0.9900 . ?
O3Y C36Y 1.376(13) . ?
O3Y C33Y 1.434(14) . ?
C33Y C34Y 1.482(14) . ?
C33Y H33E 0.9900 . ?
C33Y H33F 0.9900 . ?
C34Y C35Y 1.522(15) . ?
C34Y H34E 0.9900 . ?
C34Y H34F 0.9900 . ?
C35Y C36Y 1.477(15) . ?
C35Y H35E 0.9900 . ?
C35Y H35F 0.9900 . ?
C36Y H36E 0.9900 . ?
C36Y H36F 0.9900 . ?

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
O1 C1 N1 125.3(3) . . ?
O1 C1 C4 129.8(3) . . ?
N1 C1 C4 104.9(2) . . ?
O2 C2 N1 125.3(3) . . ?
O2 C2 C3 128.4(3) . . ?
N1 C2 C3 106.3(2) . . ?
C8 C3 C4 121.9(3) . . ?
C8 C3 C2 130.1(3) . . ?
C4 C3 C2 108.0(3) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 C1 108.9(2) . . ?
C5 C4 C1 130.2(3) . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C3 C8 C7 117.7(3) . . ?
C3 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
N2 C9 N3 130.4(3) . . ?
N2 C9 N1 115.6(2) . . ?
N3 C9 N1 113.9(2) . . ?
N3 C10 C11 120.1(2) . . ?
N3 C10 C13 117.6(2) . . ?
C11 C10 C13 122.3(3) . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 119.9(3) . . ?
N2 C12 C23 117.9(2) . . ?
C11 C12 C23 122.1(3) . . ?
C14 C13 C10 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C10 C13 H13 119.0 . . ?
C13 C14 C18 130.2(3) . . ?
C13 C14 H14 114.9 . . ?
C18 C14 H14 114.9 . . ?
N4 C15 C16 121.9(3) . . ?
N4 C15 C20 120.6(3) . . ?
C16 C15 C20 117.5(3) . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 116.2(3) . . ?
C19 C18 C14 118.8(3) . . ?
C17 C18 C14 125.0(3) . . ?
C20 C19 C18 122.8(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C12 123.2(3) . . ?
C24 C23 H23 118.4 . . ?
C12 C23 H23 118.4 . . ?
C23 C24 C28 129.0(3) . . ?
C23 C24 H24 115.5 . . ?
C28 C24 H24 115.5 . . ?
N5 C25 C30 121.4(3) . . ?
N5 C25 C26 121.7(3) . . ?
C30 C25 C26 116.9(3) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 116.4(3) . . ?
C29 C28 C24 119.5(3) . . ?
C27 C28 C24 124.0(3) . . ?
C30 C29 C28 122.6(3) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 N1 C1 111.9(2) . . ?
C2 N1 C9 123.0(2) . . ?
C1 N1 C9 124.8(2) . . ?
C9 N2 C12 114.9(2) . . ?
C9 N3 C10 114.9(2) . . ?
C15 N4 C21 121.0(3) . . ?
C15 N4 C22 120.4(3) . . ?
C21 N4 C22 118.6(3) . . ?
C25 N5 C31 120.4(3) . . ?
C25 N5 C32 120.8(3) . . ?
C31 N5 C32 117.7(3) . . ?
C33A O3A C36A 105.4(6) . . ?
O3A C33A C34A 110.8(6) . . ?
O3A C33A H33A 109.5 . . ?
C34A C33A H33A 109.5 . . ?
O3A C33A H33B 109.5 . . ?
C34A C33A H33B 109.5 . . ?
H33A C33A H33B 108.1 . . ?
C33A C34A C35A 102.6(5) . . ?
C33A C34A H34A 111.2 . . ?
C35A C34A H34A 111.2 . . ?
C33A C34A H34B 111.2 . . ?
C35A C34A H34B 111.2 . . ?
H34A C34A H34B 109.2 . . ?
C36A C35A C34A 104.5(6) . . ?
C36A C35A H35A 110.9 . . ?
C34A C35A H35A 110.9 . . ?
C36A C35A H35B 110.9 . . ?
C34A C35A H35B 110.9 . . ?
H35A C35A H35B 108.9 . . ?
C35A C36A O3A 107.2(7) . . ?
C35A C36A H36A 110.3 . . ?
O3A C36A H36A 110.3 . . ?
C35A C36A H36B 110.3 . . ?
O3A C36A H36B 110.3 . . ?
H36A C36A H36B 108.5 . . ?
C36B O3B C33B 105.5(5) . . ?
O3B C33B C34B 106.7(6) . . ?
O3B C33B H33C 110.4 . . ?
C34B C33B H33C 110.4 . . ?
O3B C33B H33D 110.4 . . ?
C34B C33B H33D 110.4 . . ?
H33C C33B H33D 108.6 . . ?
C33B C34B C35B 103.9(6) . . ?
C33B C34B H34C 111.0 . . ?
C35B C34B H34C 111.0 . . ?
C33B C34B H34D 111.0 . . ?
C35B C34B H34D 111.0 . . ?
H34C C34B H34D 109.0 . . ?
C36B C35B C34B 103.6(6) . . ?
C36B C35B H35C 111.0 . . ?
C34B C35B H35C 111.0 . . ?
C36B C35B H35D 111.0 . . ?
C34B C35B H35D 111.0 . . ?
H35C C35B H35D 109.0 . . ?
O3B C36B C35B 109.7(6) . . ?
O3B C36B H36C 109.7 . . ?
C35B C36B H36C 109.7 . . ?
O3B C36B H36D 109.7 . . ?
C35B C36B H36D 109.7 . . ?
H36C C36B H36D 108.2 . . ?
C33Z O3Z C36Z 109.3(13) . . ?
O3Z C33Z C34Z 108.1(12) . . ?
O3Z C33Z H33G 110.1 . . ?
C34Z C33Z H33G 110.1 . . ?
O3Z C33Z H33H 110.1 . . ?
C34Z C33Z H33H 110.1 . . ?
H33G C33Z H33H 108.4 . . ?
C33Z C34Z C35Z 102.6(11) . . ?
C33Z C34Z H34G 111.3 . . ?
C35Z C34Z H34G 111.3 . . ?
C33Z C34Z H34H 111.3 . . ?
C35Z C34Z H34H 111.3 . . ?
H34G C34Z H34H 109.2 . . ?
C36Z C35Z C34Z 104.0(11) . . ?
C36Z C35Z H35G 111.0 . . ?
C34Z C35Z H35G 111.0 . . ?
C36Z C35Z H35H 111.0 . . ?
C34Z C35Z H35H 111.0 . . ?
H35G C35Z H35H 109.0 . . ?
O3Z C36Z C35Z 102.7(11) . . ?
O3Z C36Z H36G 111.2 . . ?
C35Z C36Z H36G 111.2 . . ?
O3Z C36Z H36H 111.2 . . ?
C35Z C36Z H36H 111.2 . . ?
H36G C36Z H36H 109.1 . . ?
C36Y O3Y C33Y 103.4(13) . . ?
O3Y C33Y C34Y 105.1(12) . . ?
O3Y C33Y H33E 110.7 . . ?
C34Y C33Y H33E 110.7 . . ?
O3Y C33Y H33F 110.7 . . ?
C34Y C33Y H33F 110.7 . . ?
H33E C33Y H33F 108.8 . . ?
C33Y C34Y C35Y 99.8(12) . . ?
C33Y C34Y H34E 111.8 . . ?
C35Y C34Y H34E 111.8 . . ?
C33Y C34Y H34F 111.8 . . ?
C35Y C34Y H34F 111.8 . . ?
H34E C34Y H34F 109.5 . . ?
C36Y C35Y C34Y 104.4(11) . . ?
C36Y C35Y H35E 110.9 . . ?
C34Y C35Y H35E 110.9 . . ?
C36Y C35Y H35F 110.9 . . ?
C34Y C35Y H35F 110.9 . . ?
H35E C35Y H35F 108.9 . . ?
O3Y C36Y C35Y 109.2(12) . . ?
O3Y C36Y H36E 109.9 . . ?
C35Y C36Y H36E 109.9 . . ?
O3Y C36Y H36F 109.9 . . ?
C35Y C36Y H36F 109.9 . . ?
H36E C36Y H36F 108.3 . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.056



