# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_xb0675
_database_code_depnum_ccdc_archive 'CCDC 1572728'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            CLD
_chemical_melting_point          54.4
_chemical_formula_moiety         'C15 H20 N28 O28'
_chemical_formula_sum            'C15 H20 N28 O28'
_chemical_formula_weight         1040.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.022(2)
_cell_length_b                   22.619(4)
_cell_length_c                   12.962(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.648(3)
_cell_angle_gamma                90.00
_cell_volume                     3693.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6460
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.16

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      1.84
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9375
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17990
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6571
_reflns_number_gt                4995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0448P)²+1.4400P] 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     SHELXL
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6571
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.27949(13) 0.57126(8) 0.84168(13) 0.0354(4) Uani 1 1 d . . .
N2 N 0.22413(13) 0.65440(8) 0.91634(12) 0.0338(4) Uani 1 1 d . . .
N3 N 0.35554(13) 0.71519(7) 0.86665(12) 0.0308(4) Uani 1 1 d . . .
N4 N 0.18650(12) 0.70678(7) 0.73063(12) 0.0303(4) Uani 1 1 d . . .
N5 N 0.23564(12) 0.62481(7) 0.66041(12) 0.0290(4) Uani 1 1 d . . .
N6 N 0.27940(18) 0.51432(9) 0.88636(15) 0.0450(5) Uani 1 1 d . . .
N7 N 0.19090(16) 0.64798(9) 1.01218(15) 0.0429(5) Uani 1 1 d . . .
N8 N 0.38192(14) 0.76973(8) 0.91977(15) 0.0387(4) Uani 1 1 d . . .
N9 N 0.12421(14) 0.74430(9) 0.77459(14) 0.0404(5) Uani 1 1 d . . .
N10 N 0.19379(14) 0.62615(7) 0.54718(13) 0.0321(4) Uani 1 1 d . . .
N11 N 0.48429(13) 0.58936(8) 0.74803(15) 0.0381(4) Uani 1 1 d . . .
N12 N 0.41137(12) 0.62643(7) 0.78233(13) 0.0295(4) Uani 1 1 d . . .
N13 N 0.22717(12) 0.42093(7) 0.65818(13) 0.0303(4) Uani 1 1 d . . .
N14 N 0.09428(12) 0.36564(7) 0.71547(13) 0.0311(4) Uani 1 1 d . . .
N15 N 0.27620(12) 0.35012(8) 0.81696(12) 0.0316(4) Uani 1 1 d . . .
N16 N 0.29907(12) 0.27604(7) 0.70228(13) 0.0298(4) Uani 1 1 d . . .
N17 N 0.12036(13) 0.28433(7) 0.59572(13) 0.0309(4) Uani 1 1 d . . .
N18 N 0.24736(12) 0.35049(7) 0.54451(12) 0.0296(4) Uani 1 1 d . . .
N19 N 0.23276(15) 0.47917(8) 0.61967(14) 0.0391(4) Uani 1 1 d . . .
N20 N 0.04123(14) 0.40340(9) 0.77274(17) 0.0454(5) Uani 1 1 d . . .
N21 N 0.32718(15) 0.34353(8) 0.92705(14) 0.0409(5) Uani 1 1 d . . .
N22 N 0.36585(15) 0.22667(8) 0.73978(14) 0.0382(4) Uani 1 1 d . . .
N23 N 0.06957(14) 0.23741(8) 0.53234(14) 0.0363(4) Uani 1 1 d . . .
N24 N 0.29629(16) 0.31311(9) 0.48934(14) 0.0424(5) Uani 1 1 d . . .
N25 N 0.15486(18) 0.44656(10) 0.30792(18) 0.0568(6) Uani 1 1 d . . .
N26 N 0.18351(15) 0.47772(9) 0.23088(15) 0.0446(5) Uani 1 1 d . . .
N27 N 0.33916(13) 0.54278(9) 0.27847(14) 0.0400(4) Uani 1 1 d . . .
N28 N 0.38118(14) 0.56039(8) 0.19896(15) 0.0396(4) Uani 1 1 d . . .
O1 O 0.19213(15) 0.49391(8) 0.88507(15) 0.0638(5) Uani 1 1 d . . .
O2 O 0.36461(16) 0.48988(8) 0.91473(16) 0.0649(5) Uani 1 1 d . . .
O3 O 0.11618(13) 0.61559(9) 1.00919(13) 0.0567(5) Uani 1 1 d . . .
O4 O 0.23799(16) 0.67817(9) 1.08653(14) 0.0671(5) Uani 1 1 d . . .
O5 O 0.39772(14) 0.76834(7) 1.01622(13) 0.0546(5) Uani 1 1 d . . .
O6 O 0.39086(13) 0.81164(7) 0.86470(13) 0.0513(4) Uani 1 1 d . . .
O7 O 0.03776(12) 0.72437(8) 0.77841(14) 0.0566(5) Uani 1 1 d . . .
O8 O 0.16002(14) 0.79304(8) 0.80235(15) 0.0582(5) Uani 1 1 d . . .
O9 O 0.53779(14) 0.55730(8) 0.81596(15) 0.0625(5) Uani 1 1 d . . .
O10 O 0.48996(12) 0.59525(7) 0.65662(13) 0.0475(4) Uani 1 1 d . . .
O11 O 0.09789(12) 0.62598(8) 0.51358(12) 0.0470(4) Uani 1 1 d . . .
O12 O 0.25877(12) 0.62345(7) 0.49479(11) 0.0463(4) Uani 1 1 d . . .
O13 O 0.31985(13) 0.49697(7) 0.61649(14) 0.0511(4) Uani 1 1 d . . .
O14 O 0.15051(13) 0.50724(7) 0.60096(16) 0.0593(5) Uani 1 1 d . . .
O15 O 0.03871(16) 0.38761(9) 0.86083(16) 0.0691(6) Uani 1 1 d . . .
O16 O -0.00020(14) 0.44742(8) 0.72514(16) 0.0613(5) Uani 1 1 d . . .
O17 O 0.42385(13) 0.34222(9) 0.95118(13) 0.0574(5) Uani 1 1 d . . .
O18 O 0.27011(14) 0.34274(9) 0.98763(13) 0.0642(5) Uani 1 1 d . . .
O19 O 0.46068(12) 0.23704(8) 0.76594(14) 0.0553(5) Uani 1 1 d . . .
O20 O 0.32251(14) 0.17908(7) 0.73530(14) 0.0542(4) Uani 1 1 d . . .
O21 O 0.08124(14) 0.18894(7) 0.57225(13) 0.0511(4) Uani 1 1 d . . .
O22 O 0.01564(15) 0.25048(8) 0.44380(13) 0.0609(5) Uani 1 1 d . . .
O23 O 0.39257(14) 0.31519(9) 0.51012(16) 0.0692(6) Uani 1 1 d . . .
O24 O 0.23797(14) 0.28138(8) 0.42225(13) 0.0571(5) Uani 1 1 d . . .
O25 O 0.1895(2) 0.46274(11) 0.40041(16) 0.0951(8) Uani 1 1 d . . .
O26 O 0.09656(19) 0.40340(10) 0.28215(18) 0.0850(7) Uani 1 1 d . . .
O27 O 0.32514(13) 0.55893(8) 0.10661(13) 0.0534(4) Uani 1 1 d . . .
O28 O 0.47527(13) 0.57583(8) 0.22320(14) 0.0584(5) Uani 1 1 d . . .
C1 C 0.37577(15) 0.60764(9) 0.87448(15) 0.0305(4) Uani 1 1 d . . .
H5 H 0.4321 0.5866 0.9258 0.037 Uiso 1 1 calc R . .
C2 C 0.33826(15) 0.66403(9) 0.92688(15) 0.0300(4) Uani 1 1 d . . .
H4 H 0.3770 0.6677 1.0020 0.036 Uiso 1 1 calc R . .
C3 C 0.33614(14) 0.65894(8) 0.70079(15) 0.0281(4) Uani 1 1 d . . .
H7 H 0.3674 0.6697 0.6421 0.034 Uiso 1 1 calc R . .
C4 C 0.30257(14) 0.71559(9) 0.75410(15) 0.0277(4) Uani 1 1 d . . .
H8 H 0.3197 0.7516 0.7198 0.033 Uiso 1 1 calc R . .
C5 C 0.18778(16) 0.60994(10) 0.83297(16) 0.0349(5) Uani 1 1 d . . .
H2 H 0.1261 0.5881 0.8432 0.042 Uiso 1 1 calc R . .
C6 C 0.16172(15) 0.64353(9) 0.72151(15) 0.0309(5) Uani 1 1 d . . .
H11 H 0.0881 0.6368 0.6816 0.037 Uiso 1 1 calc R . .
C7 C 0.33763(14) 0.33484(9) 0.74100(15) 0.0289(4) Uani 1 1 d . . .
H23 H 0.4141 0.3348 0.7743 0.035 Uiso 1 1 calc R . .
C8 C 0.30712(15) 0.37935(9) 0.64247(15) 0.0289(4) Uani 1 1 d . . .
H15 H 0.3698 0.3999 0.6316 0.035 Uiso 1 1 calc R . .
C9 C 0.12231(15) 0.39143(9) 0.62440(16) 0.0302(4) Uani 1 1 d . . .
H14A H 0.0676 0.4193 0.5875 0.036 Uiso 1 1 calc R . .
C10 C 0.13669(15) 0.34012(8) 0.54806(15) 0.0292(4) Uani 1 1 d . . .
H17 H 0.0880 0.3446 0.4773 0.035 Uiso 1 1 calc R . .
C11 C 0.16913(15) 0.32368(9) 0.77784(15) 0.0306(4) Uani 1 1 d . . .
H20 H 0.1433 0.3081 0.8372 0.037 Uiso 1 1 calc R . .
C12 C 0.18586(15) 0.27222(9) 0.70152(15) 0.0290(4) Uani 1 1 d . . .
H19 H 0.1688 0.2337 0.7274 0.035 Uiso 1 1 calc R . .
C13 C 0.1378(3) 0.45974(17) 0.1216(2) 0.0986(13) Uani 1 1 d . . .
H25A H 0.1472 0.4179 0.1150 0.148 Uiso 1 1 calc R . .
H25B H 0.1726 0.4804 0.0752 0.148 Uiso 1 1 calc R . .
H25C H 0.0635 0.4690 0.1021 0.148 Uiso 1 1 calc R . .
C14 C 0.22449(16) 0.53759(10) 0.25722(18) 0.0386(5) Uani 1 1 d . . .
H26A H 0.1923 0.5636 0.1985 0.046 Uiso 1 1 calc R . .
H26B H 0.2027 0.5511 0.3195 0.046 Uiso 1 1 calc R . .
C15 C 0.40838(18) 0.54023(11) 0.38648(18) 0.0459(6) Uani 1 1 d . . .
H27A H 0.4700 0.5169 0.3864 0.069 Uiso 1 1 calc R . .
H27B H 0.3707 0.5226 0.4334 0.069 Uiso 1 1 calc R . .
H27C H 0.4299 0.5795 0.4106 0.069 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N6 1.412(3) . ?
N1 C5 1.462(3) . ?
N1 C1 1.470(3) . ?
N2 N7 1.422(2) . ?
N2 C5 1.464(3) . ?
N2 C2 1.474(2) . ?
N3 N8 1.412(2) . ?
N3 C2 1.445(3) . ?
N3 C4 1.447(2) . ?
N4 N9 1.392(2) . ?
N4 C6 1.465(3) . ?
N4 C4 1.478(2) . ?
N5 N10 1.431(2) . ?
N5 C6 1.456(2) . ?
N5 C3 1.495(2) . ?
N6 O2 1.211(3) . ?
N6 O1 1.223(2) . ?
N7 O4 1.213(3) . ?
N7 O3 1.211(2) . ?
N8 O5 1.215(2) . ?
N8 O6 1.210(2) . ?
N9 O8 1.216(3) . ?
N9 O7 1.225(2) . ?
N10 O11 1.214(2) . ?
N10 O12 1.213(2) . ?
N11 O10 1.213(2) . ?
N11 O9 1.215(2) . ?
N11 N12 1.420(2) . ?
N12 C3 1.447(2) . ?
N12 C1 1.450(2) . ?
N13 N19 1.417(2) . ?
N13 C8 1.455(3) . ?
N13 C9 1.483(2) . ?
N14 N20 1.420(2) . ?
N14 C9 1.444(3) . ?
N14 C11 1.451(2) . ?
N15 N21 1.421(2) . ?
N15 C7 1.459(2) . ?
N15 C11 1.484(2) . ?
N16 N22 1.423(2) . ?
N16 C7 1.465(3) . ?
N16 C12 1.474(2) . ?
N17 N23 1.401(2) . ?
N17 C10 1.444(2) . ?
N17 C12 1.446(2) . ?
N18 N24 1.365(2) . ?
N18 C8 1.464(2) . ?
N18 C10 1.472(2) . ?
N19 O14 1.216(2) . ?
N19 O13 1.214(2) . ?
N20 O15 1.205(3) . ?
N20 O16 1.223(3) . ?
N21 O18 1.210(2) . ?
N21 O17 1.218(2) . ?
N22 O20 1.210(2) . ?
N22 O19 1.218(2) . ?
N23 O21 1.205(2) . ?
N23 O22 1.221(2) . ?
N24 O23 1.215(2) . ?
N24 O24 1.230(2) . ?
N25 O25 1.225(3) . ?
N25 O26 1.230(3) . ?
N25 N26 1.350(3) . ?
N26 C13 1.449(3) . ?
N26 C14 1.464(3) . ?
N27 N28 1.344(2) . ?
N27 C14 1.453(3) . ?
N27 C15 1.462(3) . ?
N28 O27 1.235(2) . ?
N28 O28 1.236(2) . ?
C1 C2 1.579(3) . ?
C1 H5 0.9800 . ?
C2 H4 0.9800 . ?
C3 C4 1.570(3) . ?
C3 H7 0.9800 . ?
C4 H8 0.9800 . ?
C5 C6 1.591(3) . ?
C5 H2 0.9800 . ?
C6 H11 0.9800 . ?
C7 C8 1.595(3) . ?
C7 H23 0.9800 . ?
C8 H15 0.9800 . ?
C9 C10 1.567(3) . ?
C9 H14A 0.9800 . ?
C10 H17 0.9800 . ?
C11 C12 1.578(3) . ?
C11 H20 0.9800 . ?
C12 H19 0.9800 . ?
C13 H25A 0.9600 . ?
C13 H25B 0.9600 . ?
C13 H25C 0.9600 . ?
C14 H26A 0.9700 . ?
C14 H26B 0.9700 . ?
C15 H27A 0.9600 . ?
C15 H27B 0.9600 . ?
C15 H27C 0.9600 . ?

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
N6 N1 C5 119.49(17) . . ?
N6 N1 C1 118.75(16) . . ?
C5 N1 C1 107.92(16) . . ?
N7 N2 C5 117.48(17) . . ?
N7 N2 C2 117.16(15) . . ?
C5 N2 C2 107.47(15) . . ?
N8 N3 C2 119.21(16) . . ?
N8 N3 C4 118.76(16) . . ?
C2 N3 C4 116.74(15) . . ?
N9 N4 C6 119.30(16) . . ?
N9 N4 C4 120.34(16) . . ?
C6 N4 C4 109.96(15) . . ?
N10 N5 C6 114.78(15) . . ?
N10 N5 C3 114.89(14) . . ?
C6 N5 C3 107.46(15) . . ?
O2 N6 O1 127.5(2) . . ?
O2 N6 N1 116.44(19) . . ?
O1 N6 N1 115.8(2) . . ?
O4 N7 O3 127.3(2) . . ?
O4 N7 N2 115.60(19) . . ?
O3 N7 N2 116.95(19) . . ?
O5 N8 O6 127.65(18) . . ?
O5 N8 N3 115.85(18) . . ?
O6 N8 N3 116.40(17) . . ?
O8 N9 O7 127.55(19) . . ?
O8 N9 N4 117.04(18) . . ?
O7 N9 N4 115.4(2) . . ?
O11 N10 O12 126.79(17) . . ?
O11 N10 N5 117.28(16) . . ?
O12 N10 N5 115.75(16) . . ?
O10 N11 O9 127.45(19) . . ?
O10 N11 N12 116.86(17) . . ?
O9 N11 N12 115.59(18) . . ?
N11 N12 C3 117.02(16) . . ?
N11 N12 C1 117.60(16) . . ?
C3 N12 C1 116.89(15) . . ?
N19 N13 C8 116.70(15) . . ?
N19 N13 C9 116.09(15) . . ?
C8 N13 C9 107.81(15) . . ?
N20 N14 C9 116.18(17) . . ?
N20 N14 C11 116.69(16) . . ?
C9 N14 C11 116.53(15) . . ?
N21 N15 C7 117.15(15) . . ?
N21 N15 C11 117.44(15) . . ?
C7 N15 C11 107.59(15) . . ?
N22 N16 C7 117.94(15) . . ?
N22 N16 C12 118.67(16) . . ?
C7 N16 C12 108.12(15) . . ?
N23 N17 C10 120.64(16) . . ?
N23 N17 C12 119.36(16) . . ?
C10 N17 C12 117.11(15) . . ?
N24 N18 C8 120.96(16) . . ?
N24 N18 C10 120.53(16) . . ?
C8 N18 C10 110.72(15) . . ?
O14 N19 O13 127.13(19) . . ?
O14 N19 N13 115.76(17) . . ?
O13 N19 N13 116.87(17) . . ?
O15 N20 O16 127.3(2) . . ?
O15 N20 N14 116.8(2) . . ?
O16 N20 N14 115.91(19) . . ?
O18 N21 O17 126.68(19) . . ?
O18 N21 N15 116.45(18) . . ?
O17 N21 N15 116.76(17) . . ?
O20 N22 O19 127.77(19) . . ?
O20 N22 N16 116.38(18) . . ?
O19 N22 N16 115.65(18) . . ?
O21 N23 O22 127.15(18) . . ?
O21 N23 N17 116.59(17) . . ?
O22 N23 N17 116.22(17) . . ?
O23 N24 O24 126.7(2) . . ?
O23 N24 N18 116.88(19) . . ?
O24 N24 N18 116.44(18) . . ?
O25 N25 O26 123.5(2) . . ?
O25 N25 N26 117.8(2) . . ?
O26 N25 N26 118.7(2) . . ?
N25 N26 C13 117.1(2) . . ?
N25 N26 C14 117.59(19) . . ?
C13 N26 C14 121.5(2) . . ?
N28 N27 C14 118.48(17) . . ?
N28 N27 C15 118.31(18) . . ?
C14 N27 C15 122.24(18) . . ?
O27 N28 O28 123.98(19) . . ?
O27 N28 N27 118.70(18) . . ?
O28 N28 N27 117.30(18) . . ?
N12 C1 N1 110.66(15) . . ?
N12 C1 C2 108.39(15) . . ?
N1 C1 C2 104.04(15) . . ?
N12 C1 H5 111.2 . . ?
N1 C1 H5 111.2 . . ?
C2 C1 H5 111.2 . . ?
N3 C2 N2 111.06(15) . . ?
N3 C2 C1 107.89(15) . . ?
N2 C2 C1 104.77(15) . . ?
N3 C2 H4 111.0 . . ?
N2 C2 H4 111.0 . . ?
C1 C2 H4 111.0 . . ?
N12 C3 N5 111.37(15) . . ?
N12 C3 C4 107.81(15) . . ?
N5 C3 C4 105.01(15) . . ?
N12 C3 H7 110.8 . . ?
N5 C3 H7 110.8 . . ?
C4 C3 H7 110.8 . . ?
N3 C4 N4 114.11(15) . . ?
N3 C4 C3 108.89(15) . . ?
N4 C4 C3 100.57(14) . . ?
N3 C4 H8 110.9 . . ?
N4 C4 H8 110.9 . . ?
C3 C4 H8 110.9 . . ?
N1 C5 N2 104.40(15) . . ?
N1 C5 C6 109.78(16) . . ?
N2 C5 C6 107.28(16) . . ?
N1 C5 H2 111.7 . . ?
N2 C5 H2 111.7 . . ?
C6 C5 H2 111.7 . . ?
N5 C6 N4 99.53(14) . . ?
N5 C6 C5 109.67(16) . . ?
N4 C6 C5 113.64(16) . . ?
N5 C6 H11 111.2 . . ?
N4 C6 H11 111.2 . . ?
C5 C6 H11 111.2 . . ?
N15 C7 N16 104.32(15) . . ?
N15 C7 C8 108.83(15) . . ?
N16 C7 C8 107.72(14) . . ?
N15 C7 H23 111.9 . . ?
N16 C7 H23 111.9 . . ?
C8 C7 H23 111.9 . . ?
N13 C8 N18 99.63(14) . . ?
N13 C8 C7 109.76(15) . . ?
N18 C8 C7 112.51(16) . . ?
N13 C8 H15 111.5 . . ?
N18 C8 H15 111.5 . . ?
C7 C8 H15 111.5 . . ?
N14 C9 N13 110.17(15) . . ?
N14 C9 C10 108.20(16) . . ?
N13 C9 C10 105.76(15) . . ?
N14 C9 H14A 110.9 . . ?
N13 C9 H14A 110.9 . . ?
C10 C9 H14A 110.9 . . ?
N17 C10 N18 113.82(15) . . ?
N17 C10 C9 108.85(15) . . ?
N18 C10 C9 100.14(14) . . ?
N17 C10 H17 111.2 . . ?
N18 C10 H17 111.2 . . ?
C9 C10 H17 111.2 . . ?
N14 C11 N15 111.56(16) . . ?
N14 C11 C12 108.24(15) . . ?
N15 C11 C12 104.17(15) . . ?
N14 C11 H20 110.9 . . ?
N15 C11 H20 110.9 . . ?
C12 C11 H20 110.9 . . ?
N17 C12 N16 110.13(15) . . ?
N17 C12 C11 108.24(15) . . ?
N16 C12 C11 104.42(15) . . ?
N17 C12 H19 111.3 . . ?
N16 C12 H19 111.3 . . ?
C11 C12 H19 111.3 . . ?
N26 C13 H25A 109.5 . . ?
N26 C13 H25B 109.5 . . ?
H25A C13 H25B 109.5 . . ?
N26 C13 H25C 109.5 . . ?
H25A C13 H25C 109.5 . . ?
H25B C13 H25C 109.5 . . ?
N27 C14 N26 114.55(18) . . ?
N27 C14 H26A 108.6 . . ?
N26 C14 H26A 108.6 . . ?
N27 C14 H26B 108.6 . . ?
N26 C14 H26B 108.6 . . ?
H26A C14 H26B 107.6 . . ?
N27 C15 H27A 109.5 . . ?
N27 C15 H27B 109.5 . . ?
H27A C15 H27B 109.5 . . ?
N27 C15 H27C 109.5 . . ?
H27A C15 H27C 109.5 . . ?
H27B C15 H27C 109.5 . . ?

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
C5 N1 N6 O2 -163.12(19) . . . . ?
C1 N1 N6 O2 -27.6(3) . . . . ?
C5 N1 N6 O1 21.7(3) . . . . ?
C1 N1 N6 O1 157.22(19) . . . . ?
C5 N2 N7 O4 166.31(19) . . . . ?
C2 N2 N7 O4 36.0(3) . . . . ?
C5 N2 N7 O3 -17.2(3) . . . . ?
C2 N2 N7 O3 -147.49(19) . . . . ?
C2 N3 N8 O5 6.4(3) . . . . ?
C4 N3 N8 O5 159.92(17) . . . . ?
C2 N3 N8 O6 -176.82(17) . . . . ?
C4 N3 N8 O6 -23.3(3) . . . . ?
C6 N4 N9 O8 164.22(18) . . . . ?
C4 N4 N9 O8 22.8(3) . . . . ?
C6 N4 N9 O7 -17.4(2) . . . . ?
C4 N4 N9 O7 -158.82(17) . . . . ?
C6 N5 N10 O11 -20.1(2) . . . . ?
C3 N5 N10 O11 -145.45(17) . . . . ?
C6 N5 N10 O12 164.50(17) . . . . ?
C3 N5 N10 O12 39.2(2) . . . . ?
O10 N11 N12 C3 12.0(2) . . . . ?
O9 N11 N12 C3 -171.48(18) . . . . ?
O10 N11 N12 C1 159.12(17) . . . . ?
O9 N11 N12 C1 -24.4(2) . . . . ?
C8 N13 N19 O14 156.87(18) . . . . ?
C9 N13 N19 O14 28.0(2) . . . . ?
C8 N13 N19 O13 -28.4(2) . . . . ?
C9 N13 N19 O13 -157.26(17) . . . . ?
C9 N14 N20 O15 -163.70(19) . . . . ?
C11 N14 N20 O15 -20.2(3) . . . . ?
C9 N14 N20 O16 18.9(3) . . . . ?
C11 N14 N20 O16 162.40(18) . . . . ?
C7 N15 N21 O18 -163.28(19) . . . . ?
C11 N15 N21 O18 -32.8(3) . . . . ?
C7 N15 N21 O17 20.3(3) . . . . ?
C11 N15 N21 O17 150.71(19) . . . . ?
C7 N16 N22 O20 157.54(18) . . . . ?
C12 N16 N22 O20 23.8(2) . . . . ?
C7 N16 N22 O19 -27.1(2) . . . . ?
C12 N16 N22 O19 -160.88(17) . . . . ?
C10 N17 N23 O21 162.55(18) . . . . ?
C12 N17 N23 O21 2.3(3) . . . . ?
C10 N17 N23 O22 -19.6(3) . . . . ?
C12 N17 N23 O22 -179.83(19) . . . . ?
C8 N18 N24 O23 -16.2(3) . . . . ?
C10 N18 N24 O23 -162.58(19) . . . . ?
C8 N18 N24 O24 164.96(18) . . . . ?
C10 N18 N24 O24 18.6(3) . . . . ?
O25 N25 N26 C13 -177.1(3) . . . . ?
O26 N25 N26 C13 3.5(4) . . . . ?
O25 N25 N26 C14 -18.8(3) . . . . ?
O26 N25 N26 C14 161.9(2) . . . . ?
C14 N27 N28 O27 -15.8(3) . . . . ?
C15 N27 N28 O27 175.3(2) . . . . ?
C14 N27 N28 O28 165.92(19) . . . . ?
C15 N27 N28 O28 -3.1(3) . . . . ?
N11 N12 C1 N1 -90.31(19) . . . . ?
C3 N12 C1 N1 56.8(2) . . . . ?
N11 N12 C1 C2 156.20(15) . . . . ?
C3 N12 C1 C2 -56.7(2) . . . . ?
N6 N1 C1 N12 124.87(18) . . . . ?
C5 N1 C1 N12 -94.99(18) . . . . ?
N6 N1 C1 C2 -118.90(18) . . . . ?
C5 N1 C1 C2 21.23(19) . . . . ?
N8 N3 C2 N2 98.06(19) . . . . ?
C4 N3 C2 N2 -56.0(2) . . . . ?
N8 N3 C2 C1 -147.65(16) . . . . ?
C4 N3 C2 C1 58.3(2) . . . . ?
N7 N2 C2 N3 -128.14(18) . . . . ?
C5 N2 C2 N3 97.02(18) . . . . ?
N7 N2 C2 C1 115.64(18) . . . . ?
C5 N2 C2 C1 -19.21(19) . . . . ?
N12 C1 C2 N3 -1.8(2) . . . . ?
N1 C1 C2 N3 -119.56(16) . . . . ?
N12 C1 C2 N2 116.65(16) . . . . ?
N1 C1 C2 N2 -1.16(18) . . . . ?
N11 N12 C3 N5 91.07(19) . . . . ?
C1 N12 C3 N5 -56.2(2) . . . . ?
N11 N12 C3 C4 -154.24(15) . . . . ?
C1 N12 C3 C4 58.5(2) . . . . ?
N10 N5 C3 N12 -137.07(16) . . . . ?
C6 N5 C3 N12 93.86(18) . . . . ?
N10 N5 C3 C4 106.51(17) . . . . ?
C6 N5 C3 C4 -22.56(19) . . . . ?
N8 N3 C4 N4 -99.5(2) . . . . ?
C2 N3 C4 N4 54.7(2) . . . . ?
N8 N3 C4 C3 149.09(16) . . . . ?
C2 N3 C4 C3 -56.8(2) . . . . ?
N9 N4 C4 N3 56.3(2) . . . . ?
C6 N4 C4 N3 -88.33(19) . . . . ?
N9 N4 C4 C3 172.72(16) . . . . ?
C6 N4 C4 C3 28.05(18) . . . . ?
N12 C3 C4 N3 -1.7(2) . . . . ?
N5 C3 C4 N3 117.19(16) . . . . ?
N12 C3 C4 N4 -121.85(15) . . . . ?
N5 C3 C4 N4 -3.01(18) . . . . ?
N6 N1 C5 N2 106.17(19) . . . . ?
C1 N1 C5 N2 -33.62(19) . . . . ?
N6 N1 C5 C6 -139.10(17) . . . . ?
C1 N1 C5 C6 81.11(18) . . . . ?
N7 N2 C5 N1 -102.08(18) . . . . ?
C2 N2 C5 N1 32.60(19) . . . . ?
N7 N2 C5 C6 141.44(16) . . . . ?
C2 N2 C5 C6 -83.88(18) . . . . ?
N10 N5 C6 N4 -90.75(17) . . . . ?
C3 N5 C6 N4 38.37(17) . . . . ?
N10 N5 C6 C5 149.79(15) . . . . ?
C3 N5 C6 C5 -81.09(18) . . . . ?
N9 N4 C6 N5 172.83(15) . . . . ?
C4 N4 C6 N5 -42.09(18) . . . . ?
N9 N4 C6 C5 -70.7(2) . . . . ?
C4 N4 C6 C5 74.40(19) . . . . ?
N1 C5 C6 N5 1.2(2) . . . . ?
N2 C5 C6 N5 114.05(17) . . . . ?
N1 C5 C6 N4 -109.22(18) . . . . ?
N2 C5 C6 N4 3.7(2) . . . . ?
N21 N15 C7 N16 101.27(18) . . . . ?
C11 N15 C7 N16 -33.63(18) . . . . ?
N21 N15 C7 C8 -143.96(16) . . . . ?
C11 N15 C7 C8 81.13(18) . . . . ?
N22 N16 C7 N15 -105.68(17) . . . . ?
C12 N16 C7 N15 32.48(18) . . . . ?
N22 N16 C7 C8 138.77(16) . . . . ?
C12 N16 C7 C8 -83.07(17) . . . . ?
N19 N13 C8 N18 -96.34(17) . . . . ?
C9 N13 C8 N18 36.40(18) . . . . ?
N19 N13 C8 C7 145.39(16) . . . . ?
C9 N13 C8 C7 -81.87(18) . . . . ?
N24 N18 C8 N13 170.16(16) . . . . ?
C10 N18 C8 N13 -40.50(18) . . . . ?
N24 N18 C8 C7 -73.6(2) . . . . ?
C10 N18 C8 C7 75.70(18) . . . . ?
N15 C7 C8 N13 -0.5(2) . . . . ?
N16 C7 C8 N13 112.05(16) . . . . ?
N15 C7 C8 N18 -110.45(17) . . . . ?
N16 C7 C8 N18 2.1(2) . . . . ?
N20 N14 C9 N13 87.02(19) . . . . ?
C11 N14 C9 N13 -56.6(2) . . . . ?
N20 N14 C9 C10 -157.81(15) . . . . ?
C11 N14 C9 C10 58.6(2) . . . . ?
N19 N13 C9 N14 -131.44(17) . . . . ?
C8 N13 C9 N14 95.49(18) . . . . ?
N19 N13 C9 C10 111.85(17) . . . . ?
C8 N13 C9 C10 -21.21(19) . . . . ?
N23 N17 C10 N18 -106.02(19) . . . . ?
C12 N17 C10 N18 54.6(2) . . . . ?
N23 N17 C10 C9 143.25(17) . . . . ?
C12 N17 C10 C9 -56.1(2) . . . . ?
N24 N18 C10 N17 60.9(2) . . . . ?
C8 N18 C10 N17 -88.61(19) . . . . ?
N24 N18 C10 C9 176.83(16) . . . . ?
C8 N18 C10 C9 27.34(18) . . . . ?
N14 C9 C10 N17 -1.7(2) . . . . ?
N13 C9 C10 N17 116.29(16) . . . . ?
N14 C9 C10 N18 -121.37(15) . . . . ?
N13 C9 C10 N18 -3.34(18) . . . . ?
N20 N14 C11 N15 -86.76(19) . . . . ?
C9 N14 C11 N15 56.6(2) . . . . ?
N20 N14 C11 C12 159.19(16) . . . . ?
C9 N14 C11 C12 -57.4(2) . . . . ?
N21 N15 C11 N14 130.49(17) . . . . ?
C7 N15 C11 N14 -94.76(18) . . . . ?
N21 N15 C11 C12 -112.97(18) . . . . ?
C7 N15 C11 C12 21.78(19) . . . . ?
N23 N17 C12 N16 104.32(19) . . . . ?
C10 N17 C12 N16 -56.6(2) . . . . ?
N23 N17 C12 C11 -142.10(17) . . . . ?
C10 N17 C12 C11 57.0(2) . . . . ?
N22 N16 C12 N17 -124.80(17) . . . . ?
C7 N16 C12 N17 97.39(17) . . . . ?
N22 N16 C12 C11 119.20(17) . . . . ?
C7 N16 C12 C11 -18.61(18) . . . . ?
N14 C11 C12 N17 -0.4(2) . . . . ?
N15 C11 C12 N17 -119.19(16) . . . . ?
N14 C11 C12 N16 116.96(16) . . . . ?
N15 C11 C12 N16 -1.87(18) . . . . ?
N28 N27 C14 N26 96.6(2) . . . . ?
C15 N27 C14 N26 -94.9(2) . . . . ?
N25 N26 C14 N27 102.4(2) . . . . ?
C13 N26 C14 N27 -100.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.047
