# 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_c:13295
_database_code_depnum_ccdc_archive 'CCDC 1519630'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H144 Br18 Cd3 N12'
_chemical_formula_weight         2809.45

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.6818(3)
_cell_length_b                   15.6189(4)
_cell_length_c                   16.5803(5)
_cell_angle_alpha                75.165(3)
_cell_angle_beta                 76.833(3)
_cell_angle_gamma                72.093(3)
_cell_volume                     2510.85(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33617
_cell_measurement_theta_min      5.0220
_cell_measurement_theta_max      74.0880

_exptl_crystal_description       slice
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1362
_exptl_absorpt_coefficient_mu    7.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3035
_exptl_absorpt_correction_T_max  0.3035
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30700
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10229
_reflns_number_gt                7206
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10229
_refine_ls_number_parameters     427
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.957
_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
Cd1 Cd 0.0000 0.0000 0.0000 0.04034(15) Uani 1 2 d SU . .
Br2 Br -0.26534(5) 0.08871(4) 0.00775(4) 0.04562(16) Uani 1 1 d U . .
Br1 Br -0.06096(6) -0.14541(4) 0.12649(4) 0.05006(17) Uani 1 1 d U . .
Cd2 Cd 0.22673(5) -0.45815(3) 0.25247(3) 0.06361(16) Uani 1 1 d U . .
Br3 Br 0.00810(6) 0.09155(4) 0.12532(4) 0.05040(17) Uani 1 1 d U . .
Br7 Br 0.35594(7) -0.33945(5) 0.17189(5) 0.0654(2) Uani 1 1 d U . .
Br9 Br -0.49679(7) -0.07781(6) 0.17085(5) 0.0721(2) Uani 1 1 d . . .
Br8 Br -0.20045(9) -0.15066(5) 0.40422(5) 0.0789(2) Uani 1 1 d . . .
Br4 Br 0.09353(11) -0.42871(6) 0.39834(6) 0.0931(3) Uani 1 1 d U . .
Br5 Br 0.04555(10) -0.44632(6) 0.16519(6) 0.0917(3) Uani 1 1 d U . .
Br6 Br 0.37836(12) -0.62181(6) 0.28349(10) 0.1414(6) Uani 1 1 d U . .
N5 N -0.2909(5) 0.0124(3) 0.2324(3) 0.0541(12) Uani 1 1 d U . .
H6A H -0.2199 0.0238 0.1959 0.081 Uiso 1 1 calc R . .
H6B H -0.3365 -0.0101 0.2080 0.081 Uiso 1 1 calc R . .
H6C H -0.2645 -0.0285 0.2778 0.081 Uiso 1 1 calc R . .
N6 N -0.7974(5) -0.1231(4) 0.2110(3) 0.0611(13) Uani 1 1 d U . .
H10A H -0.7203 -0.1081 0.1992 0.092 Uiso 1 1 calc R . .
H10B H -0.8562 -0.0799 0.1821 0.092 Uiso 1 1 calc R . .
H10C H -0.7849 -0.1767 0.1967 0.092 Uiso 1 1 calc R . .
N1 N 0.1731(5) -0.2828(3) 0.0080(4) 0.0584(13) Uani 1 1 d U . .
H11A H 0.1465 -0.3301 0.0424 0.088 Uiso 1 1 calc R . .
H11B H 0.1024 -0.2386 -0.0078 0.088 Uiso 1 1 calc R . .
H11C H 0.2167 -0.2613 0.0347 0.088 Uiso 1 1 calc R . .
N4 N -0.1341(6) -0.3305(4) 0.5588(4) 0.0698(15) Uani 1 1 d U . .
H14A H -0.0947 -0.3802 0.5364 0.105 Uiso 1 1 calc R . .
H14B H -0.1578 -0.2821 0.5180 0.105 Uiso 1 1 calc R . .
H14C H -0.2062 -0.3392 0.5956 0.105 Uiso 1 1 calc R . .
N2 N -0.3288(6) -0.1004(4) -0.0228(4) 0.0691(15) Uani 1 1 d U . .
H15A H -0.2414 -0.1076 -0.0390 0.104 Uiso 1 1 calc R . .
H15B H -0.3525 -0.0875 0.0287 0.104 Uiso 1 1 calc R . .
H15C H -0.3725 -0.0545 -0.0589 0.104 Uiso 1 1 calc R . .
C21 C -0.3771(7) 0.0986(5) 0.2582(5) 0.0638(16) Uani 1 1 d U . .
H16 H -0.4011 0.1453 0.2081 0.077 Uiso 1 1 calc R . .
N3 N -0.2055(8) -0.2855(5) 0.2811(5) 0.102(3) Uani 1 1 d U . .
H18A H -0.2300 -0.2490 0.2334 0.154 Uiso 1 1 calc R . .
H18B H -0.1292 -0.3271 0.2692 0.154 Uiso 1 1 calc R . .
H18C H -0.1944 -0.2522 0.3139 0.154 Uiso 1 1 calc R . .
C7 C -0.3621(7) -0.1866(5) -0.0213(6) 0.078(2) Uani 1 1 d U . .
H19 H -0.4576 -0.1799 -0.0013 0.094 Uiso 1 1 calc R . .
C26 C -0.8486(8) -0.1309(6) 0.3030(5) 0.080(2) Uani 1 1 d U . .
H13 H -0.9324 -0.1488 0.3164 0.096 Uiso 1 1 calc R . .
C27 C -0.7476(11) -0.2016(6) 0.3535(6) 0.098(3) Uani 1 1 d U . .
H1A H -0.7827 -0.2532 0.3846 0.118 Uiso 1 1 calc R . .
H1B H -0.6660 -0.2242 0.3163 0.118 Uiso 1 1 calc R . .
C30 C -0.8702(12) -0.0426(7) 0.3314(6) 0.116(4) Uani 1 1 d U . .
H2A H -0.8260 -0.0016 0.2884 0.139 Uiso 1 1 calc R . .
H2B H -0.9646 -0.0122 0.3417 0.139 Uiso 1 1 calc R . .
C25 C -0.5016(9) 0.0808(9) 0.3162(8) 0.117(4) Uani 1 1 d U . .
H21A H -0.5800 0.1211 0.2933 0.141 Uiso 1 1 calc R . .
H21B H -0.5029 0.0178 0.3214 0.141 Uiso 1 1 calc R . .
C8 C -0.3244(13) -0.2110(7) -0.1071(7) 0.127(4) Uani 1 1 d U . .
H22A H -0.4017 -0.2160 -0.1251 0.153 Uiso 1 1 calc R . .
H22B H -0.2889 -0.1643 -0.1483 0.153 Uiso 1 1 calc R . .
C22 C -0.3122(10) 0.1344(7) 0.3090(8) 0.107(3) Uani 1 1 d U . .
H23A H -0.2195 0.1000 0.3087 0.128 Uiso 1 1 calc R . .
H23B H -0.3161 0.1987 0.2859 0.128 Uiso 1 1 calc R . .
C6 C -0.2832(12) -0.2665(6) 0.0344(7) 0.108(3) Uani 1 1 d U . .
H24A H -0.2380 -0.2455 0.0670 0.129 Uiso 1 1 calc R . .
H24B H -0.3413 -0.3013 0.0732 0.129 Uiso 1 1 calc R . .
C12 C -0.3298(12) -0.3982(10) 0.2865(8) 0.133(4) Uani 1 1 d U . .
H26A H -0.2470 -0.4415 0.2688 0.159 Uiso 1 1 calc R . .
H26B H -0.3753 -0.3684 0.2382 0.159 Uiso 1 1 calc R . .
C23 C -0.3862(16) 0.1231(11) 0.3943(8) 0.155(5) Uani 1 1 d U . .
H27A H -0.3316 0.0763 0.4323 0.186 Uiso 1 1 calc R . .
H27B H -0.4123 0.1802 0.4143 0.186 Uiso 1 1 calc R . .
C13 C -0.4159(16) -0.4447(9) 0.3568(11) 0.159(5) Uani 1 1 d U . .
H28A H -0.5042 -0.4309 0.3427 0.191 Uiso 1 1 calc R . .
H28B H -0.3781 -0.5107 0.3660 0.191 Uiso 1 1 calc R . .
C1 C 0.2658(14) -0.3144(7) -0.0704(7) 0.118(3) Uani 1 1 d U . .
H29 H 0.2942 -0.2616 -0.1076 0.141 Uiso 1 1 calc R . .
C17 C -0.0983(12) -0.2268(9) 0.6380(10) 0.144(5) Uani 1 1 d U . .
H30A H -0.1300 -0.1736 0.5953 0.172 Uiso 1 1 calc R . .
H30B H -0.1698 -0.2327 0.6853 0.172 Uiso 1 1 calc R . .
C11 C -0.3049(13) -0.3303(9) 0.3238(8) 0.133(4) Uani 1 1 d U . .
H31 H -0.3808 -0.2797 0.3064 0.160 Uiso 1 1 calc R . .
C18 C 0.0195(16) -0.2219(9) 0.6648(10) 0.156(5) Uani 1 1 d U . .
H32A H 0.0499 -0.1698 0.6298 0.187 Uiso 1 1 calc R . .
H32B H -0.0015 -0.2143 0.7231 0.187 Uiso 1 1 calc R . .
C29 C -0.8148(19) -0.0665(9) 0.4079(9) 0.168(6) Uani 1 1 d U . .
H33A H -0.7710 -0.0208 0.4086 0.202 Uiso 1 1 calc R . .
H33B H -0.8855 -0.0677 0.4564 0.202 Uiso 1 1 calc R . .
C19 C 0.1232(17) -0.3067(12) 0.6568(13) 0.198(8) Uani 1 1 d U . .
H34A H 0.1356 -0.3451 0.7120 0.237 Uiso 1 1 calc R . .
H34B H 0.2072 -0.2937 0.6281 0.237 Uiso 1 1 calc R . .
C15 C -0.3527(19) -0.3436(13) 0.4072(9) 0.206(9) Uani 1 1 d U . .
H36A H -0.4120 -0.2866 0.4213 0.248 Uiso 1 1 calc R . .
H36B H -0.2796 -0.3624 0.4389 0.248 Uiso 1 1 calc R . .
C10 C -0.1920(18) -0.3201(10) -0.0180(12) 0.197(8) Uani 1 1 d U . .
H37A H -0.1881 -0.3842 0.0059 0.236 Uiso 1 1 calc R . .
H37B H -0.1044 -0.3118 -0.0217 0.236 Uiso 1 1 calc R . .
C16 C -0.0428(13) -0.3144(10) 0.6015(14) 0.210(10) Uani 1 1 d U . .
H38 H -0.0729 -0.3525 0.6549 0.252 Uiso 1 1 calc R . .
C28 C -0.7214(18) -0.1540(8) 0.4128(9) 0.162(6) Uani 1 1 d U . .
H39A H -0.7313 -0.1894 0.4701 0.195 Uiso 1 1 calc R . .
H39B H -0.6313 -0.1471 0.3971 0.195 Uiso 1 1 calc R . .
C2 C 0.3799(14) -0.3857(13) -0.0532(12) 0.187(7) Uani 1 1 d U . .
H40A H 0.3940 -0.3935 0.0042 0.224 Uiso 1 1 calc R . .
H40B H 0.4584 -0.3737 -0.0920 0.224 Uiso 1 1 calc R . .
C24 C -0.5020(16) 0.0963(13) 0.3920(8) 0.168(5) Uani 1 1 d U . .
H41A H -0.5060 0.0409 0.4344 0.202 Uiso 1 1 calc R . .
H41B H -0.5811 0.1443 0.4059 0.202 Uiso 1 1 calc R . .
C9 C -0.225(2) -0.2977(10) -0.0994(10) 0.206(9) Uani 1 1 d U . .
H42A H -0.2597 -0.3449 -0.1078 0.248 Uiso 1 1 calc R . .
H42B H -0.1466 -0.2933 -0.1417 0.248 Uiso 1 1 calc R . .
C20 C 0.0760(15) -0.3517(12) 0.6073(13) 0.198(9) Uani 1 1 d U . .
C14 C -0.424(2) -0.4129(13) 0.4297(11) 0.192(8) Uani 1 1 d U . .
H44A H -0.3844 -0.4631 0.4724 0.230 Uiso 1 1 calc R . .
H44B H -0.5162 -0.3874 0.4523 0.230 Uiso 1 1 calc R . .
C3 C 0.350(2) -0.4689(12) -0.0655(18) 0.262(11) Uani 1 1 d U . .
H45A H 0.4288 -0.5070 -0.0944 0.315 Uiso 1 1 calc R . .
H45B H 0.3209 -0.5052 -0.0117 0.315 Uiso 1 1 calc R . .
C5 C 0.196(2) -0.3491(12) -0.1175(14) 0.234(12) Uani 1 1 d U . .
H3A H 0.1023 -0.3390 -0.0923 0.281 Uiso 1 1 calc R . .
H3B H 0.2008 -0.3156 -0.1756 0.281 Uiso 1 1 calc R . .
C4 C 0.247(3) -0.4329(10) -0.1161(18) 0.285(16) Uani 1 1 d U . .
H17A H 0.2830 -0.4424 -0.1733 0.342 Uiso 1 1 calc R . .
H17B H 0.1785 -0.4658 -0.0934 0.342 Uiso 1 1 calc R . .
H43A H 0.1251 -0.3315 0.5495 0.342 Uiso 1 1 d R . .
H43B H 0.1217 -0.4160 0.6068 0.342 Uiso 1 1 d 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
Cd1 Br2 2.7349(5) . ?
Cd1 Br2 2.7349(5) 2 ?
Cd1 Br1 2.7980(6) . ?
Cd1 Br1 2.7980(6) 2 ?
Cd1 Br3 2.8371(6) 2 ?
Cd1 Br3 2.8371(6) . ?
Cd2 Br6 2.5656(10) . ?
Cd2 Br7 2.5675(8) . ?
Cd2 Br4 2.5855(10) . ?
Cd2 Br5 2.6063(11) . ?
N5 C21 1.483(8) . ?
N6 C26 1.485(9) . ?
N1 C1 1.534(13) . ?
N4 C16 1.439(11) . ?
N2 C7 1.488(9) . ?
C21 C22 1.500(11) . ?
C21 C25 1.510(11) . ?
N3 C11 1.407(11) . ?
C7 C6 1.496(12) . ?
C7 C8 1.501(13) . ?
C26 C30 1.504(12) . ?
C26 C27 1.513(12) . ?
C27 C28 1.493(14) . ?
C30 C29 1.437(15) . ?
C25 C24 1.338(16) . ?
C8 C9 1.437(16) . ?
C22 C23 1.451(17) . ?
C6 C10 1.374(18) . ?
C12 C11 1.470(14) . ?
C12 C13 1.491(17) . ?
C23 C24 1.434(19) . ?
C13 C14 1.40(2) . ?
C1 C2 1.403(18) . ?
C1 C5 1.484(18) . ?
C17 C18 1.456(16) . ?
C17 C16 1.533(13) . ?
C11 C15 1.346(16) . ?
C18 C19 1.456(18) . ?
C29 C28 1.417(17) . ?
C19 C20 1.459(16) . ?
C15 C14 1.434(16) . ?
C10 C9 1.403(19) . ?
C16 C20 1.237(16) . ?
C2 C3 1.50(2) . ?
C3 C4 1.43(3) . ?
C5 C4 1.250(17) . ?

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
Br2 Cd1 Br2 180.0 . 2 ?
Br2 Cd1 Br1 90.252(17) . . ?
Br2 Cd1 Br1 89.747(17) 2 . ?
Br2 Cd1 Br1 89.748(17) . 2 ?
Br2 Cd1 Br1 90.253(17) 2 2 ?
Br1 Cd1 Br1 180.0 . 2 ?
Br2 Cd1 Br3 91.765(17) . 2 ?
Br2 Cd1 Br3 88.235(17) 2 2 ?
Br1 Cd1 Br3 89.998(18) . 2 ?
Br1 Cd1 Br3 90.001(18) 2 2 ?
Br2 Cd1 Br3 88.236(17) . . ?
Br2 Cd1 Br3 91.765(17) 2 . ?
Br1 Cd1 Br3 90.001(18) . . ?
Br1 Cd1 Br3 90.000(18) 2 . ?
Br3 Cd1 Br3 180.0 2 . ?
Br6 Cd2 Br7 112.92(4) . . ?
Br6 Cd2 Br4 104.72(4) . . ?
Br7 Cd2 Br4 114.70(3) . . ?
Br6 Cd2 Br5 112.21(5) . . ?
Br7 Cd2 Br5 107.71(3) . . ?
Br4 Cd2 Br5 104.34(4) . . ?
N5 C21 C22 112.4(6) . . ?
N5 C21 C25 109.8(7) . . ?
C22 C21 C25 104.9(7) . . ?
N2 C7 C6 110.9(7) . . ?
N2 C7 C8 111.5(8) . . ?
C6 C7 C8 104.9(7) . . ?
N6 C26 C30 112.0(7) . . ?
N6 C26 C27 110.3(7) . . ?
C30 C26 C27 105.5(7) . . ?
C28 C27 C26 106.2(8) . . ?
C29 C30 C26 106.8(9) . . ?
C24 C25 C21 108.4(10) . . ?
C9 C8 C7 106.6(9) . . ?
C23 C22 C21 106.2(8) . . ?
C10 C6 C7 106.7(10) . . ?
C11 C12 C13 103.5(11) . . ?
C24 C23 C22 107.5(9) . . ?
C14 C13 C12 108.2(11) . . ?
C2 C1 C5 105.6(11) . . ?
C2 C1 N1 114.8(10) . . ?
C5 C1 N1 110.9(13) . . ?
C18 C17 C16 101.0(9) . . ?
C15 C11 N3 127.0(11) . . ?
C15 C11 C12 109.8(10) . . ?
N3 C11 C12 119.4(10) . . ?
C19 C18 C17 108.4(10) . . ?
C28 C29 C30 109.8(10) . . ?
C18 C19 C20 105.2(11) . . ?
C11 C15 C14 110.0(13) . . ?
C6 C10 C9 111.7(12) . . ?
C20 C16 N4 132.7(10) . . ?
C20 C16 C17 113.2(10) . . ?
N4 C16 C17 113.6(9) . . ?
C29 C28 C27 107.8(10) . . ?
C1 C2 C3 104.2(13) . . ?
C25 C24 C23 112.3(11) . . ?
C10 C9 C8 107.8(11) . . ?
C16 C20 C19 110.7(12) . . ?
C13 C14 C15 107.9(13) . . ?
C4 C3 C2 104.6(14) . . ?
C4 C5 C1 110.5(15) . . ?
C5 C4 C3 111.2(16) . . ?

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
N6 C26 C27 C28 124.8(10) . . . . ?
C30 C26 C27 C28 3.7(13) . . . . ?
N6 C26 C30 C29 -134.6(11) . . . . ?
C27 C26 C30 C29 -14.5(14) . . . . ?
N5 C21 C25 C24 116.2(11) . . . . ?
C22 C21 C25 C24 -4.8(14) . . . . ?
N2 C7 C8 C9 117.4(13) . . . . ?
C6 C7 C8 C9 -2.7(15) . . . . ?
N5 C21 C22 C23 -110.9(9) . . . . ?
C25 C21 C22 C23 8.3(12) . . . . ?
N2 C7 C6 C10 -109.4(12) . . . . ?
C8 C7 C6 C10 11.1(14) . . . . ?
C21 C22 C23 C24 -8.9(15) . . . . ?
C11 C12 C13 C14 -6.8(18) . . . . ?
C13 C12 C11 C15 7.8(19) . . . . ?
C13 C12 C11 N3 167.5(13) . . . . ?
C16 C17 C18 C19 -9(2) . . . . ?
C26 C30 C29 C28 20.8(19) . . . . ?
C17 C18 C19 C20 13(2) . . . . ?
N3 C11 C15 C14 -163.7(16) . . . . ?
C12 C11 C15 C14 -6(2) . . . . ?
C7 C6 C10 C9 -16(2) . . . . ?
C18 C17 C16 C20 1(3) . . . . ?
C18 C17 C16 N4 -172.0(16) . . . . ?
C30 C29 C28 C27 -18(2) . . . . ?
C26 C27 C28 C29 8.6(17) . . . . ?
C5 C1 C2 C3 -18(2) . . . . ?
N1 C1 C2 C3 104.8(16) . . . . ?
C21 C25 C24 C23 -0.7(19) . . . . ?
C22 C23 C24 C25 6(2) . . . . ?
C6 C10 C9 C8 14(3) . . . . ?
C7 C8 C9 C10 -6(2) . . . . ?
N4 C16 C20 C19 178(2) . . . . ?
C17 C16 C20 C19 7(3) . . . . ?
C18 C19 C20 C16 -12(3) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C11 C15 C14 C13 1(2) . . . . ?
C1 C2 C3 C4 20(3) . . . . ?
C2 C1 C5 C4 10(3) . . . . ?
N1 C1 C5 C4 -115(2) . . . . ?
C1 C5 C4 C3 3(4) . . . . ?
C2 C3 C4 C5 -15(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.109
