# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sp_1
_database_code_depnum_ccdc_archive 'CCDC 1058790'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H78 N6 O6'
_chemical_formula_sum            'C60 H78 N6 O6'
_chemical_formula_weight         979.28

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5084(6)
_cell_length_b                   10.1887(6)
_cell_length_c                   29.8085(17)
_cell_angle_alpha                87.885(4)
_cell_angle_beta                 83.205(4)
_cell_angle_gamma                80.832(4)
_cell_volume                     2830.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41914
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9375
_reflns_number_gt                4618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9375
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2203
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.3351(3) 0.5923(3) 0.38404(10) 0.0537(8) Uani 1 1 d . . .
C1 C 0.2664(3) 0.6779(3) 0.31163(10) 0.0542(8) Uani 1 1 d . . .
C8 C 0.5156(3) 1.1147(3) 0.35005(10) 0.0553(8) Uani 1 1 d . . .
C3 C 0.3826(3) 0.8088(3) 0.35767(10) 0.0560(8) Uani 1 1 d . . .
C7 C 0.4418(3) 0.9324(3) 0.36121(10) 0.0547(8) Uani 1 1 d . . .
C4 C 0.3899(3) 0.7068(3) 0.39090(10) 0.0561(8) Uani 1 1 d . . .
H4 H 0.4311 0.7164 0.4171 0.067 Uiso 1 1 calc R . .
C2 C 0.3204(3) 0.7933(3) 0.31873(10) 0.0578(9) Uani 1 1 d . . .
H2 H 0.3148 0.8613 0.2970 0.069 Uiso 1 1 calc R . .
C9 C 0.5421(3) 1.2389(3) 0.32672(10) 0.0575(9) Uani 1 1 d . . .
C12 C 0.5974(4) 1.4698(3) 0.27914(11) 0.0646(9) Uani 1 1 d . . .
C6 C 0.2732(3) 0.5773(3) 0.34473(10) 0.0564(8) Uani 1 1 d . . .
H6 H 0.2364 0.5000 0.3406 0.068 Uiso 1 1 calc R . .
C13 C 0.6523(4) 1.4377(3) 0.31963(11) 0.0672(9) Uani 1 1 d . . .
H13 H 0.7074 1.4931 0.3313 0.081 Uiso 1 1 calc R . .
C14 C 0.6250(4) 1.3229(3) 0.34279(11) 0.0662(9) Uani 1 1 d . . .
H14 H 0.6633 1.3014 0.3699 0.079 Uiso 1 1 calc R . .
C11 C 0.5117(4) 1.3880(4) 0.26288(11) 0.0718(10) Uani 1 1 d . . .
H11 H 0.4723 1.4101 0.2360 0.086 Uiso 1 1 calc R . .
C10 C 0.4850(4) 1.2745(3) 0.28648(11) 0.0685(10) Uani 1 1 d . . .
H10 H 0.4277 1.2205 0.2753 0.082 Uiso 1 1 calc R . .
C17 C 0.5836(5) 1.8528(4) 0.22134(14) 0.0988(13) Uani 1 1 d . . .
H17A H 0.5480 1.9032 0.2484 0.119 Uiso 1 1 calc R . .
H17B H 0.5151 1.7942 0.2174 0.119 Uiso 1 1 calc R . .
C15 C 0.7113(4) 1.6654(4) 0.26566(13) 0.0825(11) Uani 1 1 d . . .
H15A H 0.8054 1.6147 0.2684 0.099 Uiso 1 1 calc R . .
H15B H 0.6743 1.7065 0.2944 0.099 Uiso 1 1 calc R . .
C16 C 0.7208(5) 1.7693(4) 0.22916(13) 0.0941(13) Uani 1 1 d . . .
H16A H 0.7864 1.8269 0.2366 0.113 Uiso 1 1 calc R . .
H16B H 0.7619 1.7257 0.2012 0.113 Uiso 1 1 calc R . .
C21 C 0.2988(7) 2.1770(7) 0.1216(3) 0.180(3) Uani 1 1 d . . .
H21A H 0.2587 2.2377 0.1458 0.217 Uiso 1 1 calc R . .
H21B H 0.2356 2.1111 0.1215 0.217 Uiso 1 1 calc R . .
C19 C 0.4417(6) 2.0236(5) 0.17452(19) 0.1394(19) Uani 1 1 d . . .
H19A H 0.4071 2.0789 0.2005 0.167 Uiso 1 1 calc R . .
H19B H 0.3767 1.9596 0.1737 0.167 Uiso 1 1 calc R . .
C18 C 0.5861(5) 1.9493(5) 0.18155(15) 0.1129(15) Uani 1 1 d . . .
H18A H 0.6490 2.0126 0.1862 0.135 Uiso 1 1 calc R . .
H18B H 0.6259 1.9005 0.1544 0.135 Uiso 1 1 calc R . .
C20 C 0.4338(7) 2.1099(6) 0.1329(2) 0.164(2) Uani 1 1 d . . .
H20A H 0.4942 2.1771 0.1353 0.196 Uiso 1 1 calc R . .
H20B H 0.4773 2.0551 0.1075 0.196 Uiso 1 1 calc R . .
C22 C 0.2923(8) 2.2546(7) 0.0779(3) 0.180(3) Uani 1 1 d . . .
H22A H 0.3445 2.3282 0.0797 0.216 Uiso 1 1 calc R . .
H22B H 0.3443 2.1975 0.0541 0.216 Uiso 1 1 calc R . .
C23 C 0.1635(9) 2.3048(8) 0.0646(3) 0.193(3) Uani 1 1 d . . .
H23A H 0.1121 2.3614 0.0885 0.232 Uiso 1 1 calc R . .
H23B H 0.1116 2.2307 0.0632 0.232 Uiso 1 1 calc R . .
C24 C 0.1518(9) 2.3770(7) 0.0243(3) 0.210(3) Uani 1 1 d . . .
H24A H 0.1997 2.4530 0.0247 0.314 Uiso 1 1 calc R . .
H24B H 0.0524 2.4061 0.0210 0.314 Uiso 1 1 calc R . .
H24C H 0.1953 2.3218 -0.0006 0.314 Uiso 1 1 calc R . .
C26 C 0.3238(3) 0.3019(3) 0.45264(9) 0.0506(8) Uani 1 1 d . . .
C27 C 0.2801(3) 0.1729(3) 0.46435(9) 0.0502(8) Uani 1 1 d . . .
C30 C 0.1992(3) -0.0753(3) 0.48486(10) 0.0552(8) Uani 1 1 d . . .
C28 C 0.3253(3) 0.0990(3) 0.50112(10) 0.0598(9) Uani 1 1 d . . .
H28 H 0.3831 0.1333 0.5194 0.072 Uiso 1 1 calc R . .
C25 C 0.3416(3) 0.4813(3) 0.41647(10) 0.0541(8) Uani 1 1 d . . .
C29 C 0.2870(4) -0.0242(3) 0.51151(10) 0.0605(9) Uani 1 1 d . . .
H29 H 0.3198 -0.0728 0.5362 0.073 Uiso 1 1 calc R . .
C31 C 0.1503(3) -0.0009(3) 0.44803(10) 0.0619(9) Uani 1 1 d . . .
H31 H 0.0905 -0.0339 0.4302 0.074 Uiso 1 1 calc R . .
C32 C 0.1909(3) 0.1212(3) 0.43831(10) 0.0578(9) Uani 1 1 d . . .
H32 H 0.1580 0.1705 0.4137 0.069 Uiso 1 1 calc R . .
C33 C 0.1924(4) -0.2729(3) 0.53084(11) 0.0644(9) Uani 1 1 d . . .
H33A H 0.1581 -0.2212 0.5577 0.077 Uiso 1 1 calc R . .
H33B H 0.2958 -0.2958 0.5294 0.077 Uiso 1 1 calc R . .
C35 C 0.1603(4) -0.4821(3) 0.57447(11) 0.0678(10) Uani 1 1 d . . .
H35A H 0.2636 -0.5012 0.5742 0.081 Uiso 1 1 calc R . .
H35B H 0.1222 -0.4310 0.6012 0.081 Uiso 1 1 calc R . .
C37 C 0.1327(4) -0.6934(3) 0.62030(10) 0.0652(9) Uani 1 1 d . . .
H37A H 0.0887 -0.6426 0.6466 0.078 Uiso 1 1 calc R . .
H37B H 0.2355 -0.7098 0.6217 0.078 Uiso 1 1 calc R . .
C36 C 0.1019(4) -0.6119(3) 0.57808(10) 0.0647(9) Uani 1 1 d . . .
H36A H 0.1425 -0.6646 0.5519 0.078 Uiso 1 1 calc R . .
H36B H -0.0011 -0.5932 0.5774 0.078 Uiso 1 1 calc R . .
C38 C 0.0774(4) -0.8261(3) 0.62207(10) 0.0636(9) Uani 1 1 d . . .
H38A H -0.0231 -0.8093 0.6172 0.076 Uiso 1 1 calc R . .
H38B H 0.1286 -0.8794 0.5972 0.076 Uiso 1 1 calc R . .
C34 C 0.1255(4) -0.3970(3) 0.53290(10) 0.0617(9) Uani 1 1 d . . .
H34A H 0.1605 -0.4480 0.5059 0.074 Uiso 1 1 calc R . .
H34B H 0.0224 -0.3731 0.5337 0.074 Uiso 1 1 calc R . .
C39 C 0.0916(4) -0.9070(3) 0.66551(10) 0.0651(9) Uani 1 1 d . . .
H39A H 0.0431 -0.8536 0.6907 0.078 Uiso 1 1 calc R . .
H39B H 0.1922 -0.9283 0.6699 0.078 Uiso 1 1 calc R . .
C40 C 0.0285(4) -1.0357(3) 0.66546(11) 0.0778(11) Uani 1 1 d . . .
H40A H -0.0679 -1.0144 0.6569 0.093 Uiso 1 1 calc R . .
H40B H 0.0851 -1.0928 0.6424 0.093 Uiso 1 1 calc R . .
C41 C 0.0221(5) -1.1122(4) 0.70936(13) 0.0989(13) Uani 1 1 d . . .
H41A H -0.0314 -1.0549 0.7328 0.119 Uiso 1 1 calc R . .
H41B H 0.1187 -1.1383 0.7174 0.119 Uiso 1 1 calc R . .
C42 C -0.0480(5) -1.2361(5) 0.70748(17) 0.1333(19) Uani 1 1 d . . .
H42A H -0.1403 -1.2119 0.6969 0.200 Uiso 1 1 calc R . .
H42B H -0.0594 -1.2757 0.7371 0.200 Uiso 1 1 calc R . .
H42C H 0.0114 -1.2986 0.6873 0.200 Uiso 1 1 calc R . .
C45 C 0.0759(4) 0.7427(4) 0.16462(10) 0.0630(9) Uani 1 1 d . . .
C44 C 0.1272(4) 0.6831(4) 0.20659(11) 0.0635(9) Uani 1 1 d . . .
C43 C 0.2068(3) 0.6641(3) 0.26939(11) 0.0602(9) Uani 1 1 d . . .
C50 C 0.0506(4) 0.8779(4) 0.15852(11) 0.0707(10) Uani 1 1 d . . .
H50 H 0.0750 0.9323 0.1798 0.085 Uiso 1 1 calc R . .
C49 C -0.0110(4) 0.9349(4) 0.12097(11) 0.0749(10) Uani 1 1 d . . .
H49 H -0.0278 1.0269 0.1173 0.090 Uiso 1 1 calc R . .
C47 C -0.0179(4) 0.7195(4) 0.09471(12) 0.0877(12) Uani 1 1 d . . .
H47 H -0.0390 0.6649 0.0729 0.105 Uiso 1 1 calc R . .
C48 C -0.0470(4) 0.8560(4) 0.08934(11) 0.0734(10) Uani 1 1 d . . .
C46 C 0.0417(4) 0.6644(4) 0.13201(12) 0.0842(11) Uani 1 1 d . . .
H46 H 0.0595 0.5724 0.1354 0.101 Uiso 1 1 calc R . .
C52 C -0.2461(4) 1.0556(4) 0.00630(12) 0.0887(12) Uani 1 1 d . . .
H52A H -0.1846 1.0175 -0.0198 0.106 Uiso 1 1 calc R . .
H52B H -0.3261 1.0066 0.0118 0.106 Uiso 1 1 calc R . .
C53 C -0.3025(5) 1.1977(4) -0.00445(13) 0.0945(13) Uani 1 1 d . . .
H53A H -0.2223 1.2463 -0.0105 0.113 Uiso 1 1 calc R . .
H53B H -0.3625 1.2362 0.0219 0.113 Uiso 1 1 calc R . .
C51 C -0.1629(4) 1.0377(4) 0.04657(12) 0.0863(12) Uani 1 1 d . . .
H51A H -0.0833 1.0874 0.0420 0.104 Uiso 1 1 calc R . .
H51B H -0.2243 1.0700 0.0735 0.104 Uiso 1 1 calc R . .
C58 C -0.7047(5) 1.5401(4) -0.13774(14) 0.1045(14) Uani 1 1 d . . .
H58A H -0.7793 1.4851 -0.1313 0.125 Uiso 1 1 calc R . .
H58B H -0.6487 1.5088 -0.1657 0.125 Uiso 1 1 calc R . .
C54 C -0.3893(5) 1.2160(4) -0.04479(13) 0.0994(13) Uani 1 1 d . . .
H54A H -0.3284 1.1787 -0.0711 0.119 Uiso 1 1 calc R . .
H54B H -0.4680 1.1654 -0.0389 0.119 Uiso 1 1 calc R . .
C56 C -0.5409(5) 1.3743(4) -0.09408(14) 0.1113(15) Uani 1 1 d . . .
H56A H -0.4818 1.3434 -0.1216 0.134 Uiso 1 1 calc R . .
H56B H -0.6151 1.3187 -0.0881 0.134 Uiso 1 1 calc R . .
C55 C -0.4487(5) 1.3549(4) -0.05560(16) 0.1163(16) Uani 1 1 d . . .
H55A H -0.3695 1.4043 -0.0629 0.140 Uiso 1 1 calc R . .
H55B H -0.5054 1.3935 -0.0287 0.140 Uiso 1 1 calc R . .
C59 C -0.7749(6) 1.6760(5) -0.14609(18) 0.1284(17) Uani 1 1 d . . .
H59A H -0.7007 1.7316 -0.1520 0.154 Uiso 1 1 calc R . .
H59B H -0.8328 1.7068 -0.1184 0.154 Uiso 1 1 calc R . .
C57 C -0.6116(6) 1.5151(5) -0.10217(17) 0.1314(18) Uani 1 1 d . . .
H57A H -0.6673 1.5463 -0.0741 0.158 Uiso 1 1 calc R . .
H57B H -0.5364 1.5695 -0.1087 0.158 Uiso 1 1 calc R . .
C60 C -0.8665(6) 1.6998(5) -0.18279(16) 0.1333(18) Uani 1 1 d . . .
H60A H -0.8206 1.6505 -0.2088 0.200 Uiso 1 1 calc R . .
H60B H -0.8818 1.7929 -0.1904 0.200 Uiso 1 1 calc R . .
H60C H -0.9570 1.6714 -0.1732 0.200 Uiso 1 1 calc R . .
O6 O 0.1549(2) -0.1963(2) 0.49140(7) 0.0676(6) Uani 1 1 d . . .
O2 O 0.5170(2) 0.9473(2) 0.39566(7) 0.0668(6) Uani 1 1 d . . .
O4 O 0.6160(3) 1.5800(2) 0.25322(7) 0.0824(8) Uani 1 1 d . . .
O3 O 0.1707(3) 0.5462(2) 0.26128(8) 0.0885(8) Uani 1 1 d . . .
N4 N 0.4095(3) 0.3570(3) 0.47487(9) 0.0668(8) Uani 1 1 d . . .
O5 O -0.1114(3) 0.8997(3) 0.05160(8) 0.0943(8) Uani 1 1 d . . .
O1 O 0.4225(2) 0.4786(2) 0.45061(7) 0.0664(6) Uani 1 1 d . . .
N3 N 0.2787(3) 0.3776(3) 0.41576(8) 0.0559(7) Uani 1 1 d . . .
N6 N 0.1827(3) 0.7517(3) 0.23755(9) 0.0627(7) Uani 1 1 d . . .
N2 N 0.5654(3) 1.0723(3) 0.38782(9) 0.0664(8) Uani 1 1 d . . .
N1 N 0.4368(3) 1.0305(3) 0.33230(8) 0.0611(7) Uani 1 1 d . . .
N5 N 0.1166(4) 0.5608(3) 0.21867(10) 0.0939(11) 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
C5 C4 1.382(4) . ?
C5 C6 1.395(4) . ?
C5 C25 1.459(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.395(4) . ?
C1 C43 1.460(4) . ?
C8 N2 1.305(4) . ?
C8 N1 1.382(4) . ?
C8 C9 1.465(4) . ?
C3 C2 1.389(4) . ?
C3 C4 1.408(4) . ?
C3 C7 1.471(4) . ?
C7 N1 1.294(4) . ?
C7 O2 1.345(3) . ?
C9 C14 1.385(4) . ?
C9 C10 1.387(4) . ?
C12 O4 1.362(4) . ?
C12 C13 1.379(4) . ?
C12 C11 1.390(4) . ?
C13 C14 1.381(4) . ?
C11 C10 1.373(4) . ?
C17 C16 1.478(5) . ?
C17 C18 1.513(5) . ?
C15 O4 1.440(4) . ?
C15 C16 1.494(5) . ?
C21 C20 1.427(7) . ?
C21 C22 1.499(8) . ?
C19 C18 1.493(6) . ?
C19 C20 1.496(6) . ?
C22 C23 1.349(8) . ?
C23 C24 1.391(8) . ?
C26 N4 1.311(4) . ?
C26 N3 1.390(3) . ?
C26 C27 1.458(4) . ?
C27 C28 1.379(4) . ?
C27 C32 1.388(4) . ?
C30 O6 1.366(3) . ?
C30 C29 1.387(4) . ?
C30 C31 1.394(4) . ?
C28 C29 1.376(4) . ?
C25 N3 1.296(4) . ?
C25 O1 1.344(3) . ?
C31 C32 1.372(4) . ?
C33 O6 1.436(3) . ?
C33 C34 1.499(4) . ?
C35 C36 1.509(4) . ?
C35 C34 1.524(4) . ?
C37 C36 1.514(4) . ?
C37 C38 1.524(4) . ?
C38 C39 1.517(4) . ?
C39 C40 1.526(4) . ?
C40 C41 1.498(4) . ?
C41 C42 1.524(5) . ?
C45 C50 1.369(4) . ?
C45 C46 1.379(4) . ?
C45 C44 1.472(4) . ?
C44 N5 1.300(4) . ?
C44 N6 1.378(4) . ?
C43 N6 1.294(4) . ?
C43 O3 1.338(4) . ?
C50 C49 1.390(4) . ?
C49 C48 1.368(4) . ?
C47 C46 1.369(5) . ?
C47 C48 1.381(5) . ?
C48 O5 1.371(4) . ?
C52 C53 1.498(5) . ?
C52 C51 1.504(5) . ?
C53 C54 1.527(5) . ?
C51 O5 1.422(4) . ?
C58 C57 1.451(5) . ?
C58 C59 1.465(5) . ?
C54 C55 1.476(5) . ?
C56 C57 1.508(5) . ?
C56 C55 1.513(5) . ?
C59 C60 1.467(6) . ?
O2 N2 1.424(3) . ?
O3 N5 1.420(3) . ?
N4 O1 1.427(3) . ?

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
C4 C5 C6 120.7(3) . . ?
C4 C5 C25 122.3(3) . . ?
C6 C5 C25 117.0(3) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 C43 119.1(3) . . ?
C6 C1 C43 121.9(3) . . ?
N2 C8 N1 114.6(3) . . ?
N2 C8 C9 124.2(3) . . ?
N1 C8 C9 121.2(3) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 C7 117.0(3) . . ?
C4 C3 C7 123.2(3) . . ?
N1 C7 O2 113.7(3) . . ?
N1 C7 C3 126.3(3) . . ?
O2 C7 C3 119.9(3) . . ?
C5 C4 C3 119.2(3) . . ?
C1 C2 C3 121.1(3) . . ?
C14 C9 C10 117.8(3) . . ?
C14 C9 C8 122.6(3) . . ?
C10 C9 C8 119.6(3) . . ?
O4 C12 C13 125.3(3) . . ?
O4 C12 C11 115.2(3) . . ?
C13 C12 C11 119.5(3) . . ?
C1 C6 C5 120.3(3) . . ?
C12 C13 C14 119.6(3) . . ?
C13 C14 C9 121.7(3) . . ?
C10 C11 C12 120.1(3) . . ?
C11 C10 C9 121.3(3) . . ?
C16 C17 C18 117.1(4) . . ?
O4 C15 C16 107.1(3) . . ?
C17 C16 C15 115.5(3) . . ?
C20 C21 C22 119.4(6) . . ?
C18 C19 C20 116.3(5) . . ?
C19 C18 C17 113.5(4) . . ?
C21 C20 C19 120.3(6) . . ?
C23 C22 C21 119.4(7) . . ?
C22 C23 C24 121.6(8) . . ?
N4 C26 N3 113.5(3) . . ?
N4 C26 C27 124.3(3) . . ?
N3 C26 C27 122.2(3) . . ?
C28 C27 C32 118.1(3) . . ?
C28 C27 C26 121.6(3) . . ?
C32 C27 C26 120.3(3) . . ?
O6 C30 C29 125.1(3) . . ?
O6 C30 C31 115.3(3) . . ?
C29 C30 C31 119.6(3) . . ?
C29 C28 C27 121.6(3) . . ?
N3 C25 O1 113.5(3) . . ?
N3 C25 C5 126.7(3) . . ?
O1 C25 C5 119.8(3) . . ?
C28 C29 C30 119.6(3) . . ?
C32 C31 C30 119.5(3) . . ?
C31 C32 C27 121.5(3) . . ?
O6 C33 C34 108.9(3) . . ?
C36 C35 C34 114.8(3) . . ?
C36 C37 C38 113.0(3) . . ?
C35 C36 C37 114.3(3) . . ?
C39 C38 C37 115.8(3) . . ?
C33 C34 C35 111.4(3) . . ?
C38 C39 C40 112.7(3) . . ?
C41 C40 C39 115.6(3) . . ?
C40 C41 C42 112.8(4) . . ?
C50 C45 C46 118.3(3) . . ?
C50 C45 C44 120.7(3) . . ?
C46 C45 C44 120.8(3) . . ?
N5 C44 N6 114.0(3) . . ?
N5 C44 C45 121.9(3) . . ?
N6 C44 C45 124.0(3) . . ?
N6 C43 O3 113.5(3) . . ?
N6 C43 C1 128.8(3) . . ?
O3 C43 C1 117.7(3) . . ?
C45 C50 C49 120.9(3) . . ?
C48 C49 C50 120.2(3) . . ?
C46 C47 C48 120.2(3) . . ?
C49 C48 O5 125.8(4) . . ?
C49 C48 C47 119.1(3) . . ?
O5 C48 C47 115.0(3) . . ?
C47 C46 C45 121.3(4) . . ?
C53 C52 C51 113.9(3) . . ?
C52 C53 C54 114.1(3) . . ?
O5 C51 C52 107.8(3) . . ?
C57 C58 C59 119.2(4) . . ?
C55 C54 C53 115.3(4) . . ?
C57 C56 C55 115.5(4) . . ?
C54 C55 C56 115.9(4) . . ?
C58 C59 C60 118.5(4) . . ?
C58 C57 C56 118.3(4) . . ?
C30 O6 C33 117.8(2) . . ?
C7 O2 N2 105.8(2) . . ?
C12 O4 C15 119.1(3) . . ?
C43 O3 N5 105.8(2) . . ?
C26 N4 O1 103.8(2) . . ?
C48 O5 C51 118.8(3) . . ?
C25 O1 N4 105.9(2) . . ?
C25 N3 C26 103.3(3) . . ?
C43 N6 C44 103.0(3) . . ?
C8 N2 O2 103.2(2) . . ?
C7 N1 C8 102.6(3) . . ?
C44 N5 O3 103.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.060
