# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1001326'
_audit_update_record             
;
2014-05-06 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C120 H64 Cl8 N16 Y2, C60 '
_chemical_formula_sum            ' C180 H64 Cl8 N16 Y2 '
_chemical_formula_weight         2911.89

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n c c '
_symmetry_space_group_name_Hall  '-P 4a 2ac'

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

_cell_length_a                   20.6353(3)
_cell_length_b                   20.6353(3)
_cell_length_c                   36.9677(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15741.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9163
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5880
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55289
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7723
_reflns_number_gt                4685
_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. 

A Alert: PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .       1199 Ang3  

Explain: Due to the C60 moiety and solvent molecules 
being serious disorder,the squeeze command was used to exclude the disordered molecules.

;

_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)+(0.1092P)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         7723
_refine_ls_number_parameters     557
_refine_ls_number_restraints     2216
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.002
_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
C1 C 0.1538(2) 0.3638(2) 0.64269(10) 0.0193(9) Uani 1 1 d U A 1
C2 C 0.1526(2) 0.4334(2) 0.64922(12) 0.0261(10) Uani 1 1 d U A 1
H2 H 0.1158 0.4584 0.6531 0.031 Uiso 1 1 calc R A 1
C3 C 0.2134(2) 0.4549(2) 0.64875(12) 0.0278(10) Uani 1 1 d U A 1
H3 H 0.2270 0.4975 0.6517 0.033 Uiso 1 1 calc R A 1
C4 C 0.2545(2) 0.39859(19) 0.64262(10) 0.0205(9) Uani 1 1 d U A 1
C5 C 0.3222(2) 0.4010(2) 0.64559(11) 0.0214(9) Uani 1 1 d U A 1
C6 C 0.3530(2) 0.4639(2) 0.65706(11) 0.0245(10) Uani 1 1 d U A 1
C7 C 0.4011(2) 0.4940(2) 0.63650(12) 0.0313(11) Uani 1 1 d U A 1
H7 H 0.4153 0.4746 0.6152 0.038 Uiso 1 1 calc R A 1
C8 C 0.4280(2) 0.5521(2) 0.64730(14) 0.0372(12) Uani 1 1 d U A 1
H8 H 0.4600 0.5720 0.6335 0.045 Uiso 1 1 calc R A 1
C9 C 0.4062(2) 0.5801(2) 0.67917(14) 0.0357(12) Uani 1 1 d U A 1
C10 C 0.3603(2) 0.5516(2) 0.70064(13) 0.0393(12) Uani 1 1 d U A 1
H10 H 0.3475 0.5706 0.7223 0.047 Uiso 1 1 calc R A 1
C11 C 0.3333(2) 0.4929(2) 0.68909(12) 0.0328(11) Uani 1 1 d U A 1
H11 H 0.3016 0.4730 0.7031 0.039 Uiso 1 1 calc R A 1
C12 C 0.1795(2) 0.37513(19) 0.55569(10) 0.0175(9) Uani 1 1 d U B 1
C13 C 0.11480(19) 0.40127(19) 0.55225(10) 0.0175(9) Uani 1 1 d U B 1
C14 C 0.0931(2) 0.4649(2) 0.54807(11) 0.0247(10) Uani 1 1 d U B 1
H14 H 0.1217 0.4997 0.5490 0.030 Uiso 1 1 calc R B 1
C15 C 0.0275(2) 0.4744(2) 0.54244(12) 0.0301(10) Uani 1 1 d U B 1
H15 H 0.0117 0.5162 0.5393 0.036 Uiso 1 1 calc R B 1
C16 C -0.0158(2) 0.4213(2) 0.54140(12) 0.0283(11) Uani 1 1 d U B 1
H16 H -0.0596 0.4285 0.5372 0.034 Uiso 1 1 calc R B 1
C17 C 0.0062(2) 0.3590(2) 0.54645(11) 0.0260(10) Uani 1 1 d U B 1
H17 H -0.0222 0.3241 0.5464 0.031 Uiso 1 1 calc R B 1
C18 C 0.0726(2) 0.3501(2) 0.55173(10) 0.0182(9) Uani 1 1 d U B 1
C19 C 0.11241(19) 0.2920(2) 0.55563(10) 0.0188(9) Uani 1 1 d U B 1
C20 C 0.16934(19) 0.3749(2) 0.46695(10) 0.0191(9) Uani 1 1 d U B 1
C21 C 0.1044(2) 0.3966(2) 0.45831(11) 0.0228(9) Uani 1 1 d U B 1
H21 H 0.0918 0.4390 0.4534 0.027 Uiso 1 1 calc R B 1
C22 C 0.0659(2) 0.3440(2) 0.45866(11) 0.0210(9) Uani 1 1 d U B 1
H22 H 0.0216 0.3433 0.4541 0.025 Uiso 1 1 calc R B 1
C23 C 0.10594(19) 0.2887(2) 0.46743(11) 0.0203(9) Uani 1 1 d U B 1
C24 C 0.08476(19) 0.2242(2) 0.46559(10) 0.0194(9) Uani 1 1 d U B 1
C25 C 0.01416(19) 0.21334(19) 0.45884(11) 0.0204(9) Uani 1 1 d U B 1
C26 C -0.0307(2) 0.2150(2) 0.48701(12) 0.0273(10) Uani 1 1 d U B 1
H26 H -0.0167 0.2240 0.5104 0.033 Uiso 1 1 calc R B 1
C27 C -0.0957(2) 0.2036(2) 0.48070(13) 0.0322(11) Uani 1 1 d U B 1
H27 H -0.1250 0.2045 0.4998 0.039 Uiso 1 1 calc R B 1
C28 C -0.1171(2) 0.1910(2) 0.44635(13) 0.0265(10) Uani 1 1 d U B 1
C29 C -0.0741(2) 0.1898(2) 0.41739(14) 0.0342(12) Uani 1 1 d U B 1
H29 H -0.0891 0.1821 0.3941 0.041 Uiso 1 1 calc R B 1
C30 C -0.0082(2) 0.2003(2) 0.42361(12) 0.0281(10) Uani 1 1 d U B 1
H30 H 0.0210 0.1986 0.4044 0.034 Uiso 1 1 calc R B 1
C31 C 0.2688(3) 0.3370(2) 0.72381(12) 0.0352(11) Uani 1 1 d U C 1
C32 C 0.1539(7) 0.3389(7) 0.7434(4) 0.032(2) Uani 0.509(9) 1 d PU C 1
C33 C 0.2274(5) 0.4098(7) 0.7740(2) 0.0276(19) Uani 0.509(9) 1 d PDU C 1
C34 C 0.2114(7) 0.3757(6) 0.7434(4) 0.0281(19) Uani 0.509(9) 1 d PU C 1
C35 C 0.1144(7) 0.3341(7) 0.7738(3) 0.027(2) Uani 0.509(9) 1 d PU C 1
C36 C 0.1306(5) 0.3734(5) 0.8049(3) 0.0310(18) Uani 0.509(9) 1 d PU C 1
C37 C 0.1863(4) 0.4086(4) 0.8056(2) 0.0297(17) Uani 0.509(9) 1 d PDU C 1
C38 C 0.2270(6) 0.4103(9) 0.8374(2) 0.030(2) Uani 0.509(9) 1 d PDU C 1
C39 C 0.2935(5) 0.4108(8) 0.8251(3) 0.029(2) Uani 0.509(9) 1 d PDU C 1
C40 C 0.2942(5) 0.4112(8) 0.7859(3) 0.030(2) Uani 0.509(9) 1 d PDU C 1
C32' C 0.2728(7) 0.4168(8) 0.8263(4) 0.031(2) Uani 0.491(9) 1 d PU C 2
C33' C 0.2165(5) 0.4037(7) 0.7665(3) 0.030(2) Uani 0.491(9) 1 d PDU C 2
C34' C 0.2750(7) 0.4159(8) 0.7853(4) 0.0303(19) Uani 0.491(9) 1 d PU C 2
C35' C 0.2176(7) 0.4040(9) 0.8445(4) 0.030(2) Uani 0.491(9) 1 d PU C 2
C36' C 0.1579(5) 0.3917(5) 0.8243(3) 0.0297(18) Uani 0.491(9) 1 d PU C 2
C37' C 0.1586(5) 0.3906(4) 0.7871(3) 0.0311(19) Uani 0.491(9) 1 d PDU C 2
C38' C 0.1210(6) 0.3445(7) 0.7666(3) 0.030(2) Uani 0.491(9) 1 d PDU C 2
C39' C 0.1585(6) 0.3241(6) 0.7356(3) 0.027(2) Uani 0.491(9) 1 d PDU C 2
C40' C 0.2180(6) 0.3608(6) 0.7356(3) 0.027(2) Uani 0.491(9) 1 d PDU C 2
C41 C 0.3392(3) 0.3828(3) 0.84057(14) 0.0424(12) Uani 1 1 d U . .
C42 C 0.3293(3) 0.3439(3) 0.87206(15) 0.0478(14) Uani 1 1 d U C .
C43 C 0.2684(3) 0.3371(2) 0.88695(12) 0.0399(12) Uani 1 1 d U . .
C44 C 0.2148(3) 0.3691(3) 0.87202(14) 0.0421(12) Uani 1 1 d U C .
C45 C 0.2774(7) 0.2703(8) 0.8993(2) 0.035(2) Uani 0.50 1 d PU . .
C46 C 0.2760(6) 0.2692(7) 0.7120(2) 0.029(2) Uani 0.50 1 d PU . .
Y1 Y 0.2500 0.2500 0.505364(19) 0.0151(2) Uani 1 4 d S . .
Y2 Y 0.2500 0.2500 0.605331(19) 0.0134(2) Uani 1 4 d S . .
N0AA N 0.23206(16) 0.41272(16) 0.55528(8) 0.0174(7) Uani 1 1 d U . .
N N 0.17652(15) 0.30808(15) 0.55815(8) 0.0157(7) Uani 1 1 d U . .
N1AA N 0.21636(16) 0.34469(16) 0.63723(8) 0.0180(7) Uani 1 1 d U . .
N2AA N 0.16896(15) 0.30853(15) 0.47374(9) 0.0171(7) Uani 1 1 d U . .
Cl1 Cl 0.43992(8) 0.65377(7) 0.69314(4) 0.0651(5) Uani 1 1 d . . .
Cl2 Cl -0.19874(6) 0.17544(7) 0.43852(4) 0.0519(4) 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
C1 N1AA 1.365(5) . ?
C1 C5 1.423(6) 2 ?
C1 C2 1.455(6) . ?
C2 C3 1.330(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.456(6) . ?
C3 H3 0.9300 . ?
C4 N1AA 1.377(5) . ?
C4 C5 1.403(6) . ?
C5 C1 1.423(6) 4 ?
C5 C6 1.506(6) . ?
C6 C11 1.387(6) . ?
C6 C7 1.397(6) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(7) . ?
C9 Cl1 1.750(4) . ?
C10 C11 1.399(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N0AA 1.334(5) . ?
C12 N 1.388(5) . ?
C12 C13 1.445(6) . ?
C13 C18 1.369(5) . ?
C13 C14 1.396(6) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.415(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.460(6) . ?
C19 N0AA 1.340(5) 2 ?
C19 N 1.367(5) . ?
C20 N2AA 1.392(5) . ?
C20 C24 1.407(6) 4 ?
C20 C21 1.448(6) . ?
C21 C22 1.346(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.445(6) . ?
C22 H22 0.9300 . ?
C23 N2AA 1.383(5) . ?
C23 C24 1.403(6) . ?
C24 C20 1.407(6) 2 ?
C24 C25 1.495(6) . ?
C25 C26 1.394(6) . ?
C25 C30 1.408(6) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(6) . ?
C28 Cl2 1.739(4) . ?
C29 C30 1.396(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C46 1.472(15) . ?
C31 C46 1.544(17) 2 ?
C31 C34 1.602(13) . ?
C31 C32 1.627(14) 4 ?
C32 C35 1.394(17) . ?
C32 C34 1.408(16) . ?
C32 C31 1.627(14) 2 ?
C33 C34 1.374(14) . ?
C33 C37 1.443(8) . ?
C33 C40 1.448(8) . ?
C35 C40 1.075(18) 2 ?
C35 C36 1.445(15) . ?
C36 C37 1.361(15) . ?
C36 C41 1.523(11) 2 ?
C36 C40 1.976(16) 2 ?
C36 C39 2.002(16) 2 ?
C37 C38 1.444(8) . ?
C38 C39 1.445(8) . ?
C38 C44 1.557(13) . ?
C39 C41 1.245(12) . ?
C39 C40 1.448(8) . ?
C39 C36 2.002(16) 4 ?
C40 C35 1.075(18) 4 ?
C40 C36 1.976(16) 4 ?
C32' C35' 1.349(18) . ?
C32' C34' 1.513(17) . ?
C32' C41 1.628(15) . ?
C33' C34' 1.417(16) . ?
C33' C40' 1.443(8) . ?
C33' C37' 1.444(8) . ?
C34' C38' 1.764(18) 4 ?
C35' C44 1.246(15) . ?
C35' C36' 1.464(16) . ?
C36' C37' 1.374(15) . ?
C36' C41 1.498(12) 2 ?
C37' C38' 1.443(8) . ?
C38' C39' 1.446(8) . ?
C38' C34' 1.764(18) 2 ?
C39' C40' 1.443(8) . ?
C39' C46 1.991(15) 2 ?
C40' C46 1.973(15) 2 ?
C41 C42 1.428(8) . ?
C41 C36' 1.498(12) 4 ?
C41 C36 1.523(11) 4 ?
C42 C43 1.379(8) . ?
C42 C44 1.463(7) 4 ?
C43 C44 1.403(8) . ?
C43 C45 1.464(17) . ?
C43 C45 1.536(19) 2 ?
C44 C42 1.463(7) 2 ?
C45 C45 0.995(12) 4 ?
C45 C45 0.995(12) 2 ?
C45 C45 1.407(17) 3 ?
C45 C43 1.536(19) 4 ?
C46 C46 0.944(11) 4 ?
C46 C46 0.944(11) 2 ?
C46 C46 1.335(15) 3 ?
C46 C31 1.544(17) 4 ?
C46 C40' 1.973(15) 4 ?
C46 C39' 1.991(15) 4 ?
Y1 N2AA 2.371(3) 2 ?
Y1 N2AA 2.371(3) . ?
Y1 N2AA 2.371(3) 3 ?
Y1 N2AA 2.371(3) 4 ?
Y1 N 2.747(3) 2 ?
Y1 N 2.747(3) . ?
Y1 N 2.747(3) 4 ?
Y1 N 2.747(3) 3 ?
Y1 Y2 3.6956(10) . ?
Y2 N1AA 2.386(3) 2 ?
Y2 N1AA 2.386(3) . ?
Y2 N1AA 2.386(3) 3 ?
Y2 N1AA 2.386(3) 4 ?
Y2 N 2.603(3) 2 ?
Y2 N 2.603(3) 3 ?
Y2 N 2.603(3) . ?
Y2 N 2.603(3) 4 ?
N0AA C19 1.340(5) 4 ?

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
N1AA C1 C5 126.0(4) . 2 ?
N1AA C1 C2 109.0(3) . . ?
C5 C1 C2 124.7(4) 2 . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1AA C4 C5 127.5(4) . . ?
N1AA C4 C3 109.5(4) . . ?
C5 C4 C3 122.7(4) . . ?
C4 C5 C1 124.6(4) . 4 ?
C4 C5 C6 118.2(4) . . ?
C1 C5 C6 116.9(4) 4 . ?
C11 C6 C7 118.7(4) . . ?
C11 C6 C5 119.3(4) . . ?
C7 C6 C5 122.0(4) . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 118.6(5) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 Cl1 118.6(4) . . ?
C8 C9 Cl1 118.9(4) . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C6 C11 C10 121.1(4) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N0AA C12 N 128.0(4) . . ?
N0AA C12 C13 122.2(4) . . ?
N C12 C13 109.7(3) . . ?
C18 C13 C14 121.4(4) . . ?
C18 C13 C12 107.5(3) . . ?
C14 C13 C12 131.1(4) . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 117.8(4) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C13 C18 C17 121.6(4) . . ?
C13 C18 C19 106.0(3) . . ?
C17 C18 C19 132.4(4) . . ?
N0AA C19 N 126.8(4) 2 . ?
N0AA C19 C18 122.6(4) 2 . ?
N C19 C18 110.6(4) . . ?
N2AA C20 C24 126.4(4) . 4 ?
N2AA C20 C21 109.9(3) . . ?
C24 C20 C21 123.5(4) 4 . ?
C22 C21 C20 107.1(4) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
C21 C22 C23 107.5(4) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
N2AA C23 C24 125.6(4) . . ?
N2AA C23 C22 110.0(4) . . ?
C24 C23 C22 124.1(4) . . ?
C23 C24 C20 125.3(4) . 2 ?
C23 C24 C25 117.0(4) . . ?
C20 C24 C25 117.6(4) 2 . ?
C26 C25 C30 118.5(4) . . ?
C26 C25 C24 121.3(4) . . ?
C30 C25 C24 120.2(4) . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 Cl2 120.1(3) . . ?
C29 C28 Cl2 119.1(4) . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C46 C31 C46 36.4(6) . 2 ?
C46 C31 C34 133.0(7) . . ?
C46 C31 C34 99.1(7) 2 . ?
C46 C31 C32 98.7(8) . 4 ?
C46 C31 C32 132.1(7) 2 4 ?
C34 C31 C32 113.5(7) . 4 ?
C35 C32 C34 122.1(12) . . ?
C35 C32 C31 111.3(12) . 2 ?
C34 C32 C31 112.4(10) . 2 ?
C34 C33 C37 121.2(10) . . ?
C34 C33 C40 119.3(11) . . ?
C37 C33 C40 108.3(7) . . ?
C33 C34 C32 118.6(11) . . ?
C33 C34 C31 116.7(11) . . ?
C32 C34 C31 110.7(9) . . ?
C40 C35 C32 132.7(16) 2 . ?
C40 C35 C36 102.3(12) 2 . ?
C32 C35 C36 117.7(12) . . ?
C37 C36 C35 120.9(11) . . ?
C37 C36 C41 112.5(8) . 2 ?
C35 C36 C41 112.7(9) . 2 ?
C37 C36 C40 145.0(9) . 2 ?
C35 C36 C40 32.1(6) . 2 ?
C41 C36 C40 81.1(6) 2 2 ?
C37 C36 C39 142.5(8) . 2 ?
C35 C36 C39 74.7(7) . 2 ?
C41 C36 C39 38.4(4) 2 2 ?
C40 C36 C39 42.7(4) 2 2 ?
C36 C37 C33 119.2(9) . . ?
C36 C37 C38 121.4(9) . . ?
C33 C37 C38 108.5(6) . . ?
C37 C38 C39 107.2(7) . . ?
C37 C38 C44 124.1(10) . . ?
C39 C38 C44 114.6(10) . . ?
C41 C39 C38 124.8(11) . . ?
C41 C39 C40 117.0(9) . . ?
C38 C39 C40 108.9(7) . . ?
C41 C39 C36 49.5(5) . 4 ?
C38 C39 C36 153.6(13) . 4 ?
C40 C39 C36 67.7(7) . 4 ?
C35 C40 C39 114.9(12) 4 . ?
C35 C40 C33 126.3(14) 4 . ?
C39 C40 C33 107.1(7) . . ?
C35 C40 C36 45.6(9) 4 4 ?
C39 C40 C36 69.6(7) . 4 ?
C33 C40 C36 152.4(13) . 4 ?
C35' C32' C34' 121.6(12) . . ?
C35' C32' C41 117.5(13) . . ?
C34' C32' C41 107.0(10) . . ?
C34' C33' C40' 118.6(12) . . ?
C34' C33' C37' 118.6(11) . . ?
C40' C33' C37' 108.7(7) . . ?
C33' C34' C32' 117.9(12) . . ?
C33' C34' C38' 115.0(12) . 4 ?
C32' C34' C38' 115.1(10) . 4 ?
C44 C35' C32' 124.2(14) . . ?
C44 C35' C36' 106.1(11) . . ?
C32' C35' C36' 119.2(12) . . ?
C37' C36' C35' 120.4(11) . . ?
C37' C36' C41 113.3(9) . 2 ?
C35' C36' C41 113.0(9) . 2 ?
C36' C37' C38' 122.1(10) . . ?
C36' C37' C33' 122.3(10) . . ?
C38' C37' C33' 106.9(7) . . ?
C37' C38' C39' 108.6(7) . . ?
C37' C38' C34' 124.1(10) . 2 ?
C39' C38' C34' 107.8(11) . 2 ?
C40' C39' C38' 107.6(7) . . ?
C40' C39' C46 68.0(8) . 2 ?
C38' C39' C46 153.2(12) . 2 ?
C39' C40' C33' 107.7(7) . . ?
C39' C40' C46 69.4(8) . 2 ?
C33' C40' C46 153.6(12) . 2 ?
C39 C41 C42 121.8(7) . . ?
C39 C41 C36' 128.5(8) . 4 ?
C42 C41 C36' 96.7(6) . 4 ?
C39 C41 C36 92.1(8) . 4 ?
C42 C41 C36 132.1(6) . 4 ?
C36' C41 C36 38.1(5) 4 4 ?
C39 C41 C32' 9.3(9) . . ?
C42 C41 C32' 112.8(7) . . ?
C36' C41 C32' 136.1(7) 4 . ?
C36 C41 C32' 100.8(7) 4 . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 C44 115.3(5) . 4 ?
C41 C42 C44 112.6(5) . 4 ?
C42 C43 C44 120.9(5) . . ?
C42 C43 C45 96.1(7) . . ?
C44 C43 C45 131.8(6) . . ?
C42 C43 C45 132.4(6) . 2 ?
C44 C43 C45 94.8(6) . 2 ?
C45 C43 C45 38.6(6) . 2 ?
C35' C44 C43 123.7(8) . . ?
C35' C44 C42 111.4(8) . 2 ?
C43 C44 C42 112.8(5) . 2 ?
C35' C44 C38 6.8(10) . . ?
C43 C44 C38 116.9(6) . . ?
C42 C44 C38 116.2(6) 2 . ?
C45 C45 C45 90.000(18) 4 2 ?
C45 C45 C45 45.000(8) 4 3 ?
C45 C45 C45 45.000(6) 2 3 ?
C45 C45 C43 155.8(12) 4 . ?
C45 C45 C43 75(2) 2 . ?
C45 C45 C43 117.2(19) 3 . ?
C45 C45 C43 66.7(18) 4 4 ?
C45 C45 C43 150.4(14) 2 4 ?
C45 C45 C43 109.6(17) 3 4 ?
C43 C45 C43 119.9(6) . 4 ?
C46 C46 C46 90.000(14) 4 2 ?
C46 C46 C46 45.000(8) 4 3 ?
C46 C46 C46 45.000(6) 2 3 ?
C46 C46 C31 157.5(11) 4 . ?
C46 C46 C31 76.0(18) 2 . ?
C46 C46 C31 118.8(18) 3 . ?
C46 C46 C31 67.7(17) 4 4 ?
C46 C46 C31 151.8(13) 2 4 ?
C46 C46 C31 110.7(16) 3 4 ?
C31 C46 C31 118.8(6) . 4 ?
C46 C46 C40' 105.4(18) 4 4 ?
C46 C46 C40' 149.0(12) 2 4 ?
C46 C46 C40' 142.5(13) 3 4 ?
C31 C46 C40' 80.3(5) . 4 ?
C31 C46 C40' 38.9(5) 4 4 ?
C46 C46 C39' 144.6(14) 4 4 ?
C46 C46 C39' 112.3(18) 2 4 ?
C46 C46 C39' 147.7(12) 3 4 ?
C31 C46 C39' 37.8(4) . 4 ?
C31 C46 C39' 81.5(5) 4 4 ?
C40' C46 C39' 42.7(3) 4 4 ?
N2AA Y1 N2AA 75.93(7) 2 . ?
N2AA Y1 N2AA 75.93(7) 2 3 ?
N2AA Y1 N2AA 120.92(16) . 3 ?
N2AA Y1 N2AA 120.92(16) 2 4 ?
N2AA Y1 N2AA 75.93(7) . 4 ?
N2AA Y1 N2AA 75.93(7) 3 4 ?
N2AA Y1 N 74.85(10) 2 2 ?
N2AA Y1 N 108.89(10) . 2 ?
N2AA Y1 N 112.14(10) 3 2 ?
N2AA Y1 N 164.14(11) 4 2 ?
N2AA Y1 N 112.14(10) 2 . ?
N2AA Y1 N 74.85(10) . . ?
N2AA Y1 N 164.14(11) 3 . ?
N2AA Y1 N 108.89(10) 4 . ?
N Y1 N 59.68(8) 2 . ?
N2AA Y1 N 164.14(11) 2 4 ?
N2AA Y1 N 112.14(10) . 4 ?
N2AA Y1 N 108.89(10) 3 4 ?
N2AA Y1 N 74.85(10) 4 4 ?
N Y1 N 89.45(13) 2 4 ?
N Y1 N 59.68(8) . 4 ?
N2AA Y1 N 108.89(10) 2 3 ?
N2AA Y1 N 164.14(10) . 3 ?
N2AA Y1 N 74.85(10) 3 3 ?
N2AA Y1 N 112.14(10) 4 3 ?
N Y1 N 59.68(8) 2 3 ?
N Y1 N 89.45(13) . 3 ?
N Y1 N 59.68(8) 4 3 ?
N2AA Y1 Y2 119.54(8) 2 . ?
N2AA Y1 Y2 119.54(8) . . ?
N2AA Y1 Y2 119.54(8) 3 . ?
N2AA Y1 Y2 119.54(8) 4 . ?
N Y1 Y2 44.72(7) 2 . ?
N Y1 Y2 44.72(7) . . ?
N Y1 Y2 44.72(7) 4 . ?
N Y1 Y2 44.72(7) 3 . ?
N1AA Y2 N1AA 75.85(7) 2 . ?
N1AA Y2 N1AA 75.85(7) 2 3 ?
N1AA Y2 N1AA 120.75(15) . 3 ?
N1AA Y2 N1AA 120.75(15) 2 4 ?
N1AA Y2 N1AA 75.85(7) . 4 ?
N1AA Y2 N1AA 75.85(7) 3 4 ?
N1AA Y2 N 77.56(10) 2 2 ?
N1AA Y2 N 132.40(11) . 2 ?
N1AA Y2 N 89.32(10) 3 2 ?
N1AA Y2 N 151.37(10) 4 2 ?
N1AA Y2 N 132.40(11) 2 3 ?
N1AA Y2 N 151.37(10) . 3 ?
N1AA Y2 N 77.56(10) 3 3 ?
N1AA Y2 N 89.32(10) 4 3 ?
N Y2 N 63.33(8) 2 3 ?
N1AA Y2 N 89.32(10) 2 . ?
N1AA Y2 N 77.56(10) . . ?
N1AA Y2 N 151.37(10) 3 . ?
N1AA Y2 N 132.40(11) 4 . ?
N Y2 N 63.33(8) 2 . ?
N Y2 N 95.87(14) 3 . ?
N1AA Y2 N 151.37(10) 2 4 ?
N1AA Y2 N 89.32(10) . 4 ?
N1AA Y2 N 132.40(11) 3 4 ?
N1AA Y2 N 77.56(10) 4 4 ?
N Y2 N 95.87(14) 2 4 ?
N Y2 N 63.33(8) 3 4 ?
N Y2 N 63.33(8) . 4 ?
N1AA Y2 Y1 119.63(8) 2 . ?
N1AA Y2 Y1 119.63(8) . . ?
N1AA Y2 Y1 119.63(8) 3 . ?
N1AA Y2 Y1 119.63(8) 4 . ?
N Y2 Y1 47.94(7) 2 . ?
N Y2 Y1 47.94(7) 3 . ?
N Y2 Y1 47.94(7) . . ?
N Y2 Y1 47.94(7) 4 . ?
C12 N0AA C19 121.7(3) . 4 ?
C19 N C12 106.3(3) . . ?
C19 N Y2 119.8(2) . . ?
C12 N Y2 118.5(2) . . ?
C19 N Y1 112.3(2) . . ?
C12 N Y1 111.4(2) . . ?
Y2 N Y1 87.34(10) . . ?
C1 N1AA C4 106.6(3) . . ?
C1 N1AA Y2 125.8(2) . . ?
C4 N1AA Y2 124.5(3) . . ?
C23 N2AA C20 105.4(3) . . ?
C23 N2AA Y1 126.6(3) . . ?
C20 N2AA Y1 125.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.439
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.099

