# Electronic Supplementary Material (ESI) for MedChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_23janbm
_database_code_depnum_ccdc_archive 'CCDC 1542868'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 N7 O2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C27 H29 N7 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         483.57
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   9.814(2)
_cell_length_b                   9.916(2)
_cell_length_c                   25.156(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.477(4)
_cell_angle_gamma                90
_cell_volume                     2448.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2005
_cell_measurement_theta_min      2.2071
_cell_measurement_theta_max      27.6152
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless

_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.087

_exptl_absorpt_correction_type   None
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100(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 SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15541
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.53
_reflns_number_total             6035
_reflns_number_gt                3730
_reflns_threshold_expression     >2sigma(I)

_diffrn_reflns_theta_full        28.53
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL-NT(Bruker, 1997)'
_computing_structure_refinement  'SHELXTL-NT(Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL-NT(Bruker, 1997)'
_computing_publication_material  'SHELXTL-NT(Bruker, 1997)'


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0861P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6035
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1895
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.097

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 1.26066(16) 1.04328(16) 0.07310(7) 1.000 0.0337(6) . .
O2 O Uani 1.08258(17) 1.08082(16) 0.12696(7) 1.000 0.0321(6) . .
N1 N Uani 0.83526(18) 0.63861(18) -0.02024(7) 1.000 0.0234(6) . .
N2 N Uani 0.92390(18) 0.91098(17) 0.07327(7) 1.000 0.0219(6) . .
N3 N Uani 0.64346(19) 0.99925(19) 0.13906(8) 1.000 0.0262(6) . .
N4 N Uani 0.5888(2) 1.12537(19) 0.13715(8) 1.000 0.0288(6) . .
N5 N Uani 0.56507(19) 1.15123(18) 0.08763(8) 1.000 0.0288(7) . .
N6 N Uani 0.60175(18) 1.04552(18) 0.05645(8) 1.000 0.0246(6) . .
N7 N Uani 0.60866(18) 0.76783(19) 0.02414(8) 1.000 0.0237(6) . .
C1 C Uani 1.1643(2) 0.6169(2) -0.08197(9) 1.000 0.0253(7) . .
C2 C Uani 1.1482(2) 0.5159(2) -0.11902(9) 1.000 0.0281(8) . .
C3 C Uani 1.0225(2) 0.4501(2) -0.12432(9) 1.000 0.0262(7) . .
C4 C Uani 0.9116(2) 0.4826(2) -0.09316(9) 1.000 0.0251(7) . .
C5 C Uani 0.9285(2) 0.5852(2) -0.05582(9) 1.000 0.0229(7) . .
C6 C Uani 0.8964(2) 0.7393(2) 0.00873(9) 1.000 0.0216(7) . .
C7 C Uani 0.8442(2) 0.8233(2) 0.04820(9) 1.000 0.0207(6) . .
C8 C Uani 1.0566(2) 0.9212(2) 0.05776(9) 1.000 0.0228(7) . .
C9 C Uani 1.1144(2) 0.8459(2) 0.01713(9) 1.000 0.0226(7) . .
C10 C Uani 1.0332(2) 0.7515(2) -0.00812(9) 1.000 0.0201(7) . .
C11 C Uani 1.0545(2) 0.6534(2) -0.04980(9) 1.000 0.0225(7) . .
C12 C Uani 1.1443(2) 1.0202(2) 0.08580(9) 1.000 0.0231(7) . .
C13 C Uani 1.1652(3) 1.1790(3) 0.15446(10) 1.000 0.0347(8) . .
C14 C Uani 0.6962(2) 0.8166(2) 0.06689(9) 1.000 0.0225(7) . .
C15 C Uani 0.6506(2) 0.9523(2) 0.08858(9) 1.000 0.0222(7) . .
C16 C Uani 0.6941(2) 0.9552(2) 0.19232(10) 1.000 0.0300(8) . .
C17 C Uani 0.8089(3) 1.0510(3) 0.20674(11) 1.000 0.0385(9) . .
C18 C Uani 0.5753(3) 0.9647(3) 0.23161(10) 1.000 0.0404(9) . .
C19 C Uani 0.7476(3) 0.8117(3) 0.19010(10) 1.000 0.0385(9) . .
C20 C Uani 0.4637(2) 0.7578(2) 0.04019(9) 1.000 0.0250(7) . .
C21 C Uani 0.4414(2) 0.6707(2) 0.08878(9) 1.000 0.0239(7) . .
C22 C Uani 0.4756(2) 0.5346(2) 0.08943(10) 1.000 0.0279(7) . .
C23 C Uani 0.4507(2) 0.4555(2) 0.13416(11) 1.000 0.0311(8) . .
C24 C Uani 0.3899(2) 0.5097(2) 0.17946(10) 1.000 0.0285(8) . .
C25 C Uani 0.3565(2) 0.6459(2) 0.17878(10) 1.000 0.0297(8) . .
C26 C Uani 0.3818(2) 0.7253(2) 0.13436(10) 1.000 0.0274(7) . .
C27 C Uani 0.3586(3) 0.4223(3) 0.22688(10) 1.000 0.0372(9) . .
H1 H Uiso 1.24950 0.66160 -0.07820 1.000 0.0300 calc R
H1A H Uiso 0.75020 0.61200 -0.01680 1.000 0.0280 calc R
H2 H Uiso 1.22230 0.49080 -0.14100 1.000 0.0340 calc R
H3 H Uiso 1.01290 0.38080 -0.15020 1.000 0.0310 calc R
H4 H Uiso 0.82720 0.43670 -0.09710 1.000 0.0300 calc R
H7 H Uiso 0.613(3) 0.828(3) -0.0039(12) 1.000 0.055(9) . .
H9 H Uiso 1.20660 0.85900 0.00710 1.000 0.0270 calc R
H13A H Uiso 1.24240 1.13370 0.17180 1.000 0.0520 calc R
H13B H Uiso 1.11020 1.22470 0.18140 1.000 0.0520 calc R
H13C H Uiso 1.19910 1.24550 0.12900 1.000 0.0520 calc R
H14 H Uiso 0.69190 0.74970 0.09660 1.000 0.0270 calc R
H17A H Uiso 0.88250 1.04180 0.18090 1.000 0.0580 calc R
H17B H Uiso 0.84360 1.02930 0.24240 1.000 0.0580 calc R
H17C H Uiso 0.77480 1.14390 0.20630 1.000 0.0580 calc R
H18A H Uiso 0.54440 1.05840 0.23400 1.000 0.0610 calc R
H18B H Uiso 0.60580 0.93390 0.26680 1.000 0.0610 calc R
H18C H Uiso 0.50000 0.90770 0.21910 1.000 0.0610 calc R
H19A H Uiso 0.67360 0.75070 0.17950 1.000 0.0580 calc R
H19B H Uiso 0.78230 0.78550 0.22520 1.000 0.0580 calc R
H19C H Uiso 0.82120 0.80630 0.16410 1.000 0.0580 calc R
H20A H Uiso 0.41000 0.72030 0.01010 1.000 0.0300 calc R
H20B H Uiso 0.42880 0.84960 0.04750 1.000 0.0300 calc R
H22 H Uiso 0.51650 0.49510 0.05910 1.000 0.0340 calc R
H23 H Uiso 0.47560 0.36290 0.13380 1.000 0.0370 calc R
H25 H Uiso 0.31580 0.68540 0.20920 1.000 0.0360 calc R
H26 H Uiso 0.35830 0.81830 0.13500 1.000 0.0330 calc R
H27A H Uiso 0.39650 0.46390 0.25910 1.000 0.0560 calc R
H27B H Uiso 0.39920 0.33290 0.22190 1.000 0.0560 calc R
H27C H Uiso 0.25960 0.41320 0.23040 1.000 0.0560 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C12 1.210(3) . . yes
O2 C12 1.346(3) . . yes
O2 C13 1.440(3) . . yes
N1 C5 1.390(3) . . yes
N1 C6 1.371(3) . . yes
N2 C7 1.326(3) . . yes
N2 C8 1.366(3) . . yes
N3 N4 1.362(3) . . yes
N3 C15 1.355(3) . . yes
N3 C16 1.491(3) . . yes
N4 N5 1.291(3) . . yes
N5 N6 1.360(3) . . yes
N6 C15 1.316(3) . . yes
N7 C14 1.454(3) . . yes
N7 C20 1.485(3) . . yes
N1 H1A 0.8800 . . no
N7 H7 0.93(3) . . no
C1 C2 1.376(3) . . no
C1 C11 1.401(3) . . no
C2 C3 1.401(3) . . no
C3 C4 1.385(3) . . no
C4 C5 1.394(3) . . no
C5 C11 1.416(3) . . no
C6 C7 1.397(3) . . no
C6 C10 1.416(3) . . no
C7 C14 1.532(3) . . no
C8 C9 1.391(3) . . no
C8 C12 1.481(3) . . no
C9 C10 1.381(3) . . no
C10 C11 1.447(3) . . no
C14 C15 1.521(3) . . no
C16 C17 1.515(4) . . no
C16 C18 1.538(4) . . no
C16 C19 1.518(4) . . no
C20 C21 1.514(3) . . no
C21 C26 1.400(3) . . no
C21 C22 1.391(3) . . no
C22 C23 1.395(3) . . no
C23 C24 1.398(3) . . no
C24 C25 1.390(3) . . no
C24 C27 1.508(4) . . no
C25 C26 1.391(3) . . no
C1 H1 0.9500 . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C9 H9 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14 1.0000 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O2 C13 114.60(18) . . . yes
C5 N1 C6 109.40(17) . . . yes
C7 N2 C8 118.22(18) . . . yes
N4 N3 C15 107.82(18) . . . yes
N4 N3 C16 115.42(18) . . . yes
C15 N3 C16 136.25(18) . . . yes
N3 N4 N5 106.52(18) . . . yes
N4 N5 N6 110.92(18) . . . yes
N5 N6 C15 106.51(19) . . . yes
C14 N7 C20 112.50(17) . . . yes
C5 N1 H1A 125.00 . . . no
C6 N1 H1A 125.00 . . . no
C14 N7 H7 108.6(19) . . . no
C20 N7 H7 107.5(18) . . . no
C2 C1 C11 119.66(18) . . . no
C1 C2 C3 119.96(19) . . . no
C2 C3 C4 122.2(2) . . . no
C3 C4 C5 117.50(18) . . . no
C4 C5 C11 121.30(19) . . . no
N1 C5 C4 129.55(18) . . . yes
N1 C5 C11 109.15(18) . . . yes
N1 C6 C10 108.35(18) . . . yes
C7 C6 C10 121.07(19) . . . no
N1 C6 C7 130.58(18) . . . yes
N2 C7 C6 120.73(18) . . . yes
N2 C7 C14 116.08(18) . . . yes
C6 C7 C14 123.14(18) . . . no
N2 C8 C9 124.45(19) . . . yes
C9 C8 C12 117.85(18) . . . no
N2 C8 C12 117.70(18) . . . yes
C8 C9 C10 117.70(18) . . . no
C6 C10 C9 117.72(19) . . . no
C9 C10 C11 134.67(19) . . . no
C6 C10 C11 107.61(17) . . . no
C1 C11 C10 135.16(19) . . . no
C5 C11 C10 105.50(17) . . . no
C1 C11 C5 119.34(19) . . . no
O1 C12 C8 123.1(2) . . . yes
O2 C12 C8 113.53(17) . . . yes
O1 C12 O2 123.4(2) . . . yes
N7 C14 C7 110.09(18) . . . yes
N7 C14 C15 112.70(17) . . . yes
C7 C14 C15 110.75(16) . . . no
N3 C15 N6 108.24(18) . . . yes
N6 C15 C14 120.5(2) . . . yes
N3 C15 C14 131.15(19) . . . yes
N3 C16 C17 105.85(18) . . . yes
N3 C16 C18 108.11(17) . . . yes
C18 C16 C19 110.2(2) . . . no
N3 C16 C19 110.76(19) . . . yes
C17 C16 C18 112.0(2) . . . no
C17 C16 C19 109.9(2) . . . no
N7 C20 C21 113.76(17) . . . yes
C20 C21 C26 120.31(18) . . . no
C22 C21 C26 117.9(2) . . . no
C20 C21 C22 121.8(2) . . . no
C21 C22 C23 120.8(2) . . . no
C22 C23 C24 121.34(19) . . . no
C23 C24 C25 117.8(2) . . . no
C25 C24 C27 121.2(2) . . . no
C23 C24 C27 121.0(2) . . . no
C24 C25 C26 121.1(2) . . . no
C21 C26 C25 121.16(19) . . . no
C2 C1 H1 120.00 . . . no
C11 C1 H1 120.00 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C8 C9 H9 121.00 . . . no
C10 C9 H9 121.00 . . . no
O2 C13 H13A 110.00 . . . no
O2 C13 H13B 109.00 . . . no
O2 C13 H13C 110.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
N7 C14 H14 108.00 . . . no
C7 C14 H14 108.00 . . . no
C15 C14 H14 108.00 . . . no
C16 C17 H17A 109.00 . . . no
C16 C17 H17B 109.00 . . . no
C16 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C16 C18 H18A 110.00 . . . no
C16 C18 H18B 109.00 . . . no
C16 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C16 C19 H19A 109.00 . . . no
C16 C19 H19B 109.00 . . . no
C16 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
N7 C20 H20A 109.00 . . . no
N7 C20 H20B 109.00 . . . no
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
H20A C20 H20B 108.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 119.00 . . . no
C24 C23 H23 119.00 . . . no
C24 C25 H25 119.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 119.00 . . . no
C25 C26 H26 119.00 . . . no
C24 C27 H27A 110.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27B 110.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O2 C12 O1 1.4(3) . . . . no
C13 O2 C12 C8 -179.19(19) . . . . no
C5 N1 C6 C10 -0.3(2) . . . . no
C6 N1 C5 C4 -179.5(2) . . . . no
C6 N1 C5 C11 0.0(2) . . . . no
C5 N1 C6 C7 178.8(2) . . . . no
C8 N2 C7 C14 -179.59(18) . . . . no
C7 N2 C8 C12 179.56(19) . . . . no
C7 N2 C8 C9 0.2(3) . . . . no
C8 N2 C7 C6 3.0(3) . . . . no
C15 N3 N4 N5 -0.1(2) . . . . no
N4 N3 C16 C17 -63.1(2) . . . . no
N4 N3 C15 N6 -0.2(2) . . . . no
C16 N3 C15 C14 12.2(4) . . . . no
C16 N3 C15 N6 -171.2(2) . . . . no
C15 N3 C16 C19 -11.7(3) . . . . no
C16 N3 N4 N5 173.03(17) . . . . no
N4 N3 C16 C19 177.83(19) . . . . no
C15 N3 C16 C17 107.3(3) . . . . no
C15 N3 C16 C18 -132.5(3) . . . . no
N4 N3 C15 C14 -176.8(2) . . . . no
N4 N3 C16 C18 57.0(2) . . . . no
N3 N4 N5 N6 0.3(2) . . . . no
N4 N5 N6 C15 -0.5(2) . . . . no
N5 N6 C15 C14 177.42(17) . . . . no
N5 N6 C15 N3 0.4(2) . . . . no
C20 N7 C14 C7 179.38(16) . . . . no
C14 N7 C20 C21 -56.0(2) . . . . no
C20 N7 C14 C15 -56.4(2) . . . . no
C2 C1 C11 C5 0.2(3) . . . . no
C2 C1 C11 C10 -179.7(2) . . . . no
C11 C1 C2 C3 -0.1(3) . . . . no
C1 C2 C3 C4 -0.2(3) . . . . no
C2 C3 C4 C5 0.4(3) . . . . no
C3 C4 C5 N1 179.3(2) . . . . no
C3 C4 C5 C11 -0.2(3) . . . . no
N1 C5 C11 C10 0.3(2) . . . . no
C4 C5 C11 C10 179.89(19) . . . . no
C4 C5 C11 C1 -0.1(3) . . . . no
N1 C5 C11 C1 -179.64(19) . . . . no
N1 C6 C10 C9 -178.50(19) . . . . no
N1 C6 C7 N2 176.7(2) . . . . no
C7 C6 C10 C9 2.3(3) . . . . no
C10 C6 C7 C14 178.5(2) . . . . no
N1 C6 C10 C11 0.5(2) . . . . no
N1 C6 C7 C14 -0.6(4) . . . . no
C7 C6 C10 C11 -178.7(2) . . . . no
C10 C6 C7 N2 -4.3(3) . . . . no
N2 C7 C14 C15 29.3(3) . . . . no
C6 C7 C14 N7 -28.0(3) . . . . no
N2 C7 C14 N7 154.59(18) . . . . no
C6 C7 C14 C15 -153.4(2) . . . . no
N2 C8 C12 O2 5.3(3) . . . . no
C9 C8 C12 O1 4.1(3) . . . . no
N2 C8 C12 O1 -175.3(2) . . . . no
C12 C8 C9 C10 178.55(19) . . . . no
C9 C8 C12 O2 -175.30(19) . . . . no
N2 C8 C9 C10 -2.1(3) . . . . no
C8 C9 C10 C6 0.8(3) . . . . no
C8 C9 C10 C11 -177.9(2) . . . . no
C9 C10 C11 C1 -1.8(4) . . . . no
C9 C10 C11 C5 178.3(2) . . . . no
C6 C10 C11 C5 -0.5(2) . . . . no
C6 C10 C11 C1 179.4(2) . . . . no
C7 C14 C15 N3 -97.9(3) . . . . no
C7 C14 C15 N6 85.9(2) . . . . no
N7 C14 C15 N3 138.3(2) . . . . no
N7 C14 C15 N6 -37.9(3) . . . . no
N7 C20 C21 C22 -61.1(3) . . . . no
N7 C20 C21 C26 120.5(2) . . . . no
C20 C21 C22 C23 -178.25(19) . . . . no
C26 C21 C22 C23 0.2(3) . . . . no
C20 C21 C26 C25 177.93(19) . . . . no
C22 C21 C26 C25 -0.5(3) . . . . no
C21 C22 C23 C24 0.5(3) . . . . no
C22 C23 C24 C25 -0.8(3) . . . . no
C22 C23 C24 C27 177.7(2) . . . . no
C23 C24 C25 C26 0.5(3) . . . . no
C27 C24 C25 C26 -178.1(2) . . . . no
C24 C25 C26 C21 0.2(3) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 N5 3.192(3) . 1_655 no
O1 C6 3.348(3) . 3_775 no
O2 N2 2.655(2) . . no
O2 C17 3.379(3) . . no
O1 H20B 2.6200 . 1_655 no
O1 H26 2.8800 . 1_655 no
O1 H13C 2.5300 . . no
O1 H7 2.50(3) . 3_775 no
O1 H9 2.5200 . . no
O1 H13A 2.6500 . . no
O2 H17A 2.4300 . . no
N1 N7 2.806(3) . . no
N2 C9 3.333(3) . 3_775 no
N2 O2 2.655(2) . . no
N3 N6 2.164(3) . . no
N4 N6 2.184(3) . . no
N5 C20 3.349(3) . 3_675 no
N5 O1 3.192(3) . 1_455 no
N5 C23 3.429(3) . 1_565 no
N6 C20 3.178(3) . 3_675 no
N6 C20 3.183(3) . . no
N6 N7 2.872(3) . . no
N6 N3 2.164(3) . . no
N7 N1 2.806(3) . . no
N7 N6 2.872(3) . . no
N1 H7 2.91(3) . . no
N2 H19C 2.7100 . . no
N4 H23 2.6100 . 1_565 no
N4 H18A 2.5700 . . no
N4 H17C 2.5200 . . no
N5 H20A 2.7800 . 3_675 no
N5 H23 2.5600 . 1_565 no
N5 H1 2.6100 . 3_775 no
N5 H7 2.73(3) . 3_675 no
N6 H7 2.78(3) . 3_675 no
N6 H9 2.6500 . 3_775 no
N6 H20A 2.8600 . 3_675 no
N6 H20B 2.8300 . 3_675 no
N6 H7 2.64(3) . . no
N6 H20B 2.5900 . . no
N7 H1A 2.3200 . . no
C3 C6 3.547(3) . 3_765 no
C3 C7 3.562(3) . 3_765 no
C4 C6 3.583(3) . 3_765 no
C4 C10 3.486(3) . 3_765 no
C5 C5 3.556(3) . 3_765 no
C5 C13 3.526(4) . 3_775 no
C5 C11 3.561(3) . 3_765 no
C6 C3 3.547(3) . 3_765 no
C6 C12 3.389(3) . 3_775 no
C6 O1 3.348(3) . 3_775 no
C6 C4 3.583(3) . 3_765 no
C7 C3 3.562(3) . 3_765 no
C8 C8 3.474(3) . 3_775 no
C8 C10 3.585(3) . 3_775 no
C8 C9 3.413(3) . 3_775 no
C9 C20 3.580(3) . 1_655 no
C9 N2 3.333(3) . 3_775 no
C9 C8 3.413(3) . 3_775 no
C10 C12 3.453(3) . 3_775 no
C10 C4 3.486(3) . 3_765 no
C10 C8 3.585(3) . 3_775 no
C11 C5 3.561(3) . 3_765 no
C12 C10 3.453(3) . 3_775 no
C12 C6 3.389(3) . 3_775 no
C13 C27 3.562(4) . 1_665 no
C13 C5 3.526(4) . 3_775 no
C14 C19 3.137(3) . . no
C14 C22 3.585(3) . . no
C15 C21 3.466(3) . . no
C17 O2 3.379(3) . . no
C19 C14 3.137(3) . . no
C20 N6 3.183(3) . . no
C20 N5 3.349(3) . 3_675 no
C20 C9 3.580(3) . 1_455 no
C20 N6 3.178(3) . 3_675 no
C21 C15 3.466(3) . . no
C22 C14 3.585(3) . . no
C23 N5 3.429(3) . 1_545 no
C27 C13 3.562(4) . 1_445 no
C2 H18B 2.9400 . 4_564 no
C3 H18B 3.0900 . 4_564 no
C4 H13C 3.0400 . 3_775 no
C5 H13C 2.7800 . 3_775 no
C6 H7 2.93(3) . . no
C7 H19C 2.9300 . . no
C14 H19C 2.7300 . . no
C14 H19A 2.9200 . . no
C14 H1A 2.9700 . . no
C15 H20B 2.6100 . . no
C15 H19C 2.9100 . . no
C15 H19A 3.0400 . . no
C17 H19B 3.0300 . 2_655 no
C19 H14 2.4900 . . no
C20 H9 2.8300 . 1_455 no
C21 H4 2.8500 . 3_665 no
C21 H14 2.5900 . . no
C22 H4 2.9900 . 3_665 no
C22 H14 3.0100 . . no
C23 H4 3.0700 . 3_665 no
C24 H4 3.0100 . 3_665 no
C25 H4 2.8400 . 3_665 no
C26 H19A 3.0800 . . no
C26 H4 2.7600 . 3_665 no
C26 H18C 3.0200 . . no
H1 N5 2.6100 . 3_775 no
H1A N7 2.3200 . . no
H1A C14 2.9700 . . no
H1A H7 2.5500 . . no
H3 H19C 2.4900 . 3_765 no
H4 C21 2.8500 . 3_665 no
H4 C22 2.9900 . 3_665 no
H4 C23 3.0700 . 3_665 no
H4 C24 3.0100 . 3_665 no
H4 C25 2.8400 . 3_665 no
H4 C26 2.7600 . 3_665 no
H7 N1 2.91(3) . . no
H7 N6 2.64(3) . . no
H7 C6 2.93(3) . . no
H7 H1A 2.5500 . . no
H7 O1 2.50(3) . 3_775 no
H7 N5 2.73(3) . 3_675 no
H7 N6 2.78(3) . 3_675 no
H9 O1 2.5200 . . no
H9 C20 2.8300 . 1_655 no
H9 H20A 2.4200 . 1_655 no
H9 H20B 2.4000 . 1_655 no
H9 N6 2.6500 . 3_775 no
H13A O1 2.6500 . . no
H13C O1 2.5300 . . no
H13C C4 3.0400 . 3_775 no
H13C C5 2.7800 . 3_775 no
H14 C19 2.4900 . . no
H14 C21 2.5900 . . no
H14 C22 3.0100 . . no
H14 H19A 2.0900 . . no
H14 H19C 2.1800 . . no
H17A O2 2.4300 . . no
H17A H19C 2.4500 . . no
H17B H18B 2.6000 . . no
H17B H19B 2.5300 . . no
H17C N4 2.5200 . . no
H17C H18A 2.5200 . . no
H17C H19B 2.3000 . 2_655 no
H18A N4 2.5700 . . no
H18A H17C 2.5200 . . no
H18B H17B 2.6000 . . no
H18B H19B 2.5100 . . no
H18B C2 2.9400 . 4_465 no
H18B C3 3.0900 . 4_465 no
H18C C26 3.0200 . . no
H18C H19A 2.5200 . . no
H19A C14 2.9200 . . no
H19A C15 3.0400 . . no
H19A C26 3.0800 . . no
H19A H14 2.0900 . . no
H19A H18C 2.5200 . . no
H19B H17B 2.5300 . . no
H19B H18B 2.5100 . . no
H19B C17 3.0300 . 2_645 no
H19B H17C 2.3000 . 2_645 no
H19C N2 2.7100 . . no
H19C C7 2.9300 . . no
H19C C14 2.7300 . . no
H19C C15 2.9100 . . no
H19C H14 2.1800 . . no
H19C H17A 2.4500 . . no
H19C H3 2.4900 . 3_765 no
H20A H9 2.4200 . 1_455 no
H20A N5 2.7800 . 3_675 no
H20A N6 2.8600 . 3_675 no
H20B O1 2.6200 . 1_455 no
H20B N6 2.5900 . . no
H20B C15 2.6100 . . no
H20B H9 2.4000 . 1_455 no
H20B H26 2.3300 . . no
H20B N6 2.8300 . 3_675 no
H23 N4 2.6100 . 1_545 no
H23 N5 2.5600 . 1_545 no
H23 H27B 2.3600 . . no
H26 O1 2.8800 . 1_455 no
H26 H20B 2.3300 . . no
H27B H23 2.3600 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H1A N7 0.8800 2.3200 2.806(3) 115.00 . yes
N7 H7 O1 0.93(3) 2.50(3) 3.345(3) 153(2) 3_775 yes
C1 H1 N5 0.9500 2.6100 3.517(3) 159.00 3_775 yes
C17 H17A O2 0.9800 2.4300 3.379(3) 164.00 . yes
C17 H17C N4 0.9800 2.5200 2.866(4) 101.00 . yes
C20 H20B N6 0.9900 2.5900 3.183(3) 119.00 . yes
C23 H23 N4 0.9500 2.6100 3.544(3) 169.00 1_545 yes
C23 H23 N5 0.9500 2.5600 3.429(3) 152.00 1_545 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

