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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_c60n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 

;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.4290(8)
_cell_length_b                   18.1729(13)
_cell_length_c                   15.0366(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5035.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   Twinabs

_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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41891
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.38
_reflns_number_total             5300
_reflns_number_gt                4199
_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)+(0.0519P)²+1.4675P] 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         5300
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C1 C 0.27210(10) 0.2500 0.13563(13) 0.0141(4) Uani 1 2 d S . .
C2 C 0.35894(7) 0.21319(8) 0.22923(9) 0.0170(3) Uani 1 1 d . . .
H2 H 0.3904 0.1822 0.2625 0.020 Uiso 1 1 calc R . .
C3 C 0.28185(7) 0.11392(8) 0.16512(9) 0.0157(3) Uani 1 1 d . . .
C4 C 0.22870(8) 0.08972(8) 0.22481(10) 0.0193(3) Uani 1 1 d . . .
C5 C 0.20595(8) 0.01709(9) 0.21570(10) 0.0225(3) Uani 1 1 d . . .
H5 H 0.1691 -0.0014 0.2537 0.027 Uiso 1 1 calc R . .
C6 C 0.23601(8) -0.02834(9) 0.15250(11) 0.0239(3) Uani 1 1 d . . .
H6 H 0.2187 -0.0773 0.1465 0.029 Uiso 1 1 calc R . .
C7 C 0.29120(8) -0.00358(8) 0.09749(10) 0.0218(3) Uani 1 1 d . . .
H7 H 0.3126 -0.0364 0.0559 0.026 Uiso 1 1 calc R . .
C8 C 0.31569(7) 0.06876(8) 0.10236(9) 0.0175(3) Uani 1 1 d . . .
C9 C 0.20121(9) 0.13738(9) 0.30082(11) 0.0277(4) Uani 1 1 d . . .
H9 H 0.2095 0.1900 0.2844 0.033 Uiso 1 1 calc R . .
C10 C 0.12064(9) 0.12773(11) 0.32110(12) 0.0368(4) Uani 1 1 d . . .
H10A H 0.0924 0.1360 0.2668 0.055 Uiso 1 1 calc R . .
H10B H 0.1059 0.1633 0.3667 0.055 Uiso 1 1 calc R . .
H10C H 0.1119 0.0777 0.3428 0.055 Uiso 1 1 calc R . .
C11 C 0.24625(10) 0.12064(12) 0.38444(12) 0.0400(5) Uani 1 1 d . . .
H11A H 0.2396 0.0690 0.4012 0.060 Uiso 1 1 calc R . .
H11B H 0.2302 0.1524 0.4333 0.060 Uiso 1 1 calc R . .
H11C H 0.2977 0.1299 0.3721 0.060 Uiso 1 1 calc R . .
C12 C 0.37657(8) 0.09647(9) 0.04314(10) 0.0214(3) Uani 1 1 d . . .
H12 H 0.3715 0.1511 0.0377 0.026 Uiso 1 1 calc R . .
C13 C 0.45059(8) 0.08033(11) 0.08571(12) 0.0345(4) Uani 1 1 d . . .
H13A H 0.4533 0.1044 0.1440 0.052 Uiso 1 1 calc R . .
H13B H 0.4893 0.0992 0.0473 0.052 Uiso 1 1 calc R . .
H13C H 0.4564 0.0271 0.0931 0.052 Uiso 1 1 calc R . .
C14 C 0.37359(9) 0.06371(9) -0.05021(10) 0.0277(4) Uani 1 1 d . . .
H14A H 0.3857 0.0112 -0.0475 0.042 Uiso 1 1 calc R . .
H14B H 0.4085 0.0891 -0.0885 0.042 Uiso 1 1 calc R . .
H14C H 0.3246 0.0697 -0.0746 0.042 Uiso 1 1 calc R . .
C15 C 0.21072(10) 0.2500 0.06713(13) 0.0145(4) Uani 1 2 d S . .
C16 C 0.13565(10) 0.2500 0.11085(13) 0.0151(4) Uani 1 2 d S . .
C17 C 0.09016(7) 0.18690(8) 0.10785(9) 0.0161(3) Uani 1 1 d . . .
C18 C 0.10659(7) 0.12270(8) 0.06052(9) 0.0173(3) Uani 1 1 d . . .
C19 C 0.17026(7) 0.12491(8) 0.00272(9) 0.0165(3) Uani 1 1 d . . .
C20 C 0.21661(7) 0.18467(8) 0.00054(9) 0.0149(3) Uani 1 1 d . . .
C21 C 0.24241(7) 0.21019(8) -0.08396(9) 0.0164(3) Uani 1 1 d . . .
C22 C 0.22754(7) 0.17183(9) -0.16246(9) 0.0189(3) Uani 1 1 d . . .
C23 C 0.18169(7) 0.10793(8) -0.15918(10) 0.0197(3) Uani 1 1 d . . .
C24 C 0.15328(8) 0.08521(8) -0.07801(10) 0.0190(3) Uani 1 1 d . . .
C25 C 0.21071(7) 0.21206(9) -0.24379(9) 0.0203(3) Uani 1 1 d . . .
C26 C 0.15404(8) 0.17204(9) -0.29009(9) 0.0216(3) Uani 1 1 d . . .
C27 C 0.13626(8) 0.10775(9) -0.23781(10) 0.0218(3) Uani 1 1 d . . .
C28 C 0.09967(8) 0.21023(9) -0.33516(9) 0.0221(3) Uani 1 1 d . . .
C29 C 0.02498(8) 0.18536(9) -0.32896(9) 0.0200(3) Uani 1 1 d . . .
C30 C 0.00784(8) 0.12367(8) -0.27852(10) 0.0198(3) Uani 1 1 d . . .
C31 C 0.06457(8) 0.08410(8) -0.23182(10) 0.0210(3) Uani 1 1 d . . .
C32 C 0.03534(8) 0.05934(8) -0.14723(10) 0.0220(3) Uani 1 1 d . . .
C33 C 0.07916(8) 0.06008(8) -0.07169(10) 0.0206(3) Uani 1 1 d . . .
C34 C 0.05031(8) 0.08455(8) 0.01332(10) 0.0199(3) Uani 1 1 d . . .
C35 C 0.01450(7) 0.21070(9) 0.11390(9) 0.0186(3) Uani 1 1 d . . .
C36 C -0.03993(7) 0.17156(9) 0.06981(9) 0.0204(3) Uani 1 1 d . . .
C37 C -0.02254(8) 0.10700(8) 0.01858(10) 0.0208(3) Uani 1 1 d . . .
C38 C -0.06712(8) 0.10711(8) -0.06033(10) 0.0211(3) Uani 1 1 d . . .
C39 C -0.11339(7) 0.17168(9) -0.05718(10) 0.0203(3) Uani 1 1 d . . .
C40 C -0.09669(7) 0.21185(9) 0.02364(10) 0.0211(3) Uani 1 1 d . . .
C41 C -0.12969(7) 0.21018(8) -0.13482(10) 0.0195(3) Uani 1 1 d . . .
C42 C -0.10063(7) 0.18550(8) -0.21937(9) 0.0189(3) Uani 1 1 d . . .
C43 C -0.05613(8) 0.12349(8) -0.22221(10) 0.0201(3) Uani 1 1 d . . .
C44 C -0.03953(8) 0.08308(8) -0.14159(10) 0.0210(3) Uani 1 1 d . . .
C45 C -0.08260(10) 0.2500 -0.27153(13) 0.0181(4) Uani 1 2 d S . .
C46 C -0.02122(11) 0.2500 -0.32612(13) 0.0189(4) Uani 1 2 d S . .
N N 0.30466(6) 0.19038(6) 0.17172(7) 0.0148(2) 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 N 1.3522(16) . ?
C1 N 1.3522(16) 7_565 ?
C1 C15 1.530(3) . ?
C2 C2 1.338(3) 7_565 ?
C2 N 1.3859(17) . ?
C2 H2 0.9500 . ?
C3 C8 1.397(2) . ?
C3 C4 1.399(2) . ?
C3 N 1.4550(18) . ?
C4 C5 1.392(2) . ?
C4 C9 1.521(2) . ?
C5 C6 1.375(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(2) . ?
C7 H7 0.9500 . ?
C8 C12 1.518(2) . ?
C9 C10 1.526(2) . ?
C9 C11 1.537(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.526(2) . ?
C12 C13 1.535(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.532(3) . ?
C15 C20 1.5569(18) . ?
C15 C20 1.5570(18) 7_565 ?
C16 C17 1.4211(18) 7_565 ?
C16 C17 1.4212(18) . ?
C17 C18 1.400(2) . ?
C17 C35 1.4628(19) . ?
C18 C34 1.435(2) . ?
C18 C19 1.461(2) . ?
C19 C20 1.3822(19) . ?
C19 C24 1.4465(19) . ?
C20 C21 1.4336(19) . ?
C21 C22 1.398(2) . ?
C21 C21 1.447(3) 7_565 ?
C22 C23 1.437(2) . ?
C22 C25 1.458(2) . ?
C23 C24 1.391(2) . ?
C23 C27 1.449(2) . ?
C24 C33 1.443(2) . ?
C25 C25 1.379(3) 7_565 ?
C25 C26 1.451(2) . ?
C26 C28 1.395(2) . ?
C26 C27 1.446(2) . ?
C27 C31 1.392(2) . ?
C28 C28 1.446(3) 7_565 ?
C28 C29 1.452(2) . ?
C29 C30 1.390(2) . ?
C29 C46 1.4514(19) . ?
C30 C31 1.450(2) . ?
C30 C43 1.451(2) . ?
C31 C32 1.453(2) . ?
C32 C33 1.394(2) . ?
C32 C44 1.448(2) . ?
C33 C34 1.454(2) . ?
C34 C37 1.405(2) . ?
C35 C36 1.397(2) . ?
C35 C35 1.428(3) 7_565 ?
C36 C37 1.440(2) . ?
C36 C40 1.453(2) . ?
C37 C38 1.443(2) . ?
C38 C44 1.394(2) . ?
C38 C39 1.451(2) . ?
C39 C41 1.394(2) . ?
C39 C40 1.451(2) . ?
C40 C40 1.387(3) 7_565 ?
C41 C41 1.447(3) 7_565 ?
C41 C42 1.451(2) . ?
C42 C43 1.394(2) . ?
C42 C45 1.4490(19) . ?
C43 C44 1.450(2) . ?
C45 C46 1.398(3) . ?
C45 C42 1.4490(19) 7_565 ?
C46 C29 1.4514(19) 7_565 ?

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
N C1 N 106.51(16) . 7_565 ?
N C1 C15 126.74(8) . . ?
N C1 C15 126.75(8) 7_565 . ?
C2 C2 N 107.40(8) 7_565 . ?
C2 C2 H2 126.3 7_565 . ?
N C2 H2 126.3 . . ?
C8 C3 C4 124.11(13) . . ?
C8 C3 N 118.55(12) . . ?
C4 C3 N 117.29(13) . . ?
C5 C4 C3 116.47(14) . . ?
C5 C4 C9 120.91(13) . . ?
C3 C4 C9 122.43(13) . . ?
C6 C5 C4 121.07(14) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.86(14) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 120.87(14) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 116.46(13) . . ?
C7 C8 C12 121.46(13) . . ?
C3 C8 C12 122.07(13) . . ?
C4 C9 C10 114.13(14) . . ?
C4 C9 C11 108.80(14) . . ?
C10 C9 C11 109.83(13) . . ?
C4 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 112.56(12) . . ?
C8 C12 C13 110.41(13) . . ?
C14 C12 C13 109.94(13) . . ?
C8 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C15 C16 112.27(15) . . ?
C1 C15 C20 112.42(10) . . ?
C16 C15 C20 109.82(11) . . ?
C1 C15 C20 112.42(10) . 7_565 ?
C16 C15 C20 109.82(11) . 7_565 ?
C20 C15 C20 99.37(15) . 7_565 ?
C17 C16 C17 107.58(16) 7_565 . ?
C17 C16 C15 121.28(10) 7_565 . ?
C17 C16 C15 121.28(10) . . ?
C18 C17 C16 124.13(13) . . ?
C18 C17 C35 118.96(13) . . ?
C16 C17 C35 108.77(13) . . ?
C17 C18 C34 119.85(13) . . ?
C17 C18 C19 116.95(12) . . ?
C34 C18 C19 107.43(12) . . ?
C20 C19 C24 120.38(13) . . ?
C20 C19 C18 122.16(13) . . ?
C24 C19 C18 108.17(12) . . ?
C19 C20 C21 118.70(12) . . ?
C19 C20 C15 122.73(12) . . ?
C21 C20 C15 110.28(12) . . ?
C22 C21 C20 121.47(13) . . ?
C22 C21 C21 119.91(9) . 7_565 ?
C20 C21 C21 108.87(8) . 7_565 ?
C21 C22 C23 119.29(13) . . ?
C21 C22 C25 119.99(14) . . ?
C23 C22 C25 107.99(12) . . ?
C24 C23 C22 119.44(13) . . ?
C24 C23 C27 119.86(13) . . ?
C22 C23 C27 108.28(13) . . ?
C23 C24 C33 120.53(13) . . ?
C23 C24 C19 120.46(13) . . ?
C33 C24 C19 107.89(13) . . ?
C25 C25 C26 120.09(9) 7_565 . ?
C25 C25 C22 120.09(8) 7_565 . ?
C26 C25 C22 107.71(13) . . ?
C28 C26 C27 120.23(14) . . ?
C28 C26 C25 120.07(15) . . ?
C27 C26 C25 107.90(13) . . ?
C31 C27 C26 119.98(14) . . ?
C31 C27 C23 119.76(14) . . ?
C26 C27 C23 108.11(13) . . ?
C26 C28 C28 119.84(9) . 7_565 ?
C26 C28 C29 119.69(14) . . ?
C28 C28 C29 108.13(9) 7_565 . ?
C30 C29 C46 120.23(14) . . ?
C30 C29 C28 120.10(13) . . ?
C46 C29 C28 107.83(14) . . ?
C29 C30 C31 120.02(13) . . ?
C29 C30 C43 120.31(13) . . ?
C31 C30 C43 107.57(13) . . ?
C27 C31 C30 119.99(14) . . ?
C27 C31 C32 120.27(13) . . ?
C30 C31 C32 108.07(13) . . ?
C33 C32 C44 120.09(14) . . ?
C33 C32 C31 119.72(13) . . ?
C44 C32 C31 108.19(13) . . ?
C32 C33 C24 119.84(14) . . ?
C32 C33 C34 120.50(13) . . ?
C24 C33 C34 107.89(12) . . ?
C37 C34 C18 121.48(14) . . ?
C37 C34 C33 119.18(13) . . ?
C18 C34 C33 108.56(13) . . ?
C36 C35 C35 120.61(9) . 7_565 ?
C36 C35 C17 120.29(14) . . ?
C35 C35 C17 107.20(8) 7_565 . ?
C35 C36 C37 120.60(13) . . ?
C35 C36 C40 119.14(14) . . ?
C37 C36 C40 108.38(13) . . ?
C34 C37 C36 118.64(13) . . ?
C34 C37 C38 119.87(14) . . ?
C36 C37 C38 108.18(13) . . ?
C44 C38 C37 120.85(14) . . ?
C44 C38 C39 119.75(13) . . ?
C37 C38 C39 107.98(13) . . ?
C41 C39 C40 119.66(14) . . ?
C41 C39 C38 120.34(14) . . ?
C40 C39 C38 108.03(12) . . ?
C40 C40 C39 120.21(9) 7_565 . ?
C40 C40 C36 120.26(9) 7_565 . ?
C39 C40 C36 107.42(13) . . ?
C39 C41 C41 120.13(9) . 7_565 ?
C39 C41 C42 119.95(13) . . ?
C41 C41 C42 108.01(9) 7_565 . ?
C43 C42 C45 120.16(13) . . ?
C43 C42 C41 119.59(13) . . ?
C45 C42 C41 108.00(13) . . ?
C42 C43 C44 120.52(14) . . ?
C42 C43 C30 119.58(14) . . ?
C44 C43 C30 108.52(12) . . ?
C38 C44 C32 119.49(13) . . ?
C38 C44 C43 119.83(14) . . ?
C32 C44 C43 107.63(13) . . ?
C46 C45 C42 120.23(10) . 7_565 ?
C46 C45 C42 120.23(10) . . ?
C42 C45 C42 107.98(17) 7_565 . ?
C45 C46 C29 119.48(11) . . ?
C45 C46 C29 119.48(11) . 7_565 ?
C29 C46 C29 108.06(17) . 7_565 ?
C1 N C2 109.33(12) . . ?
C1 N C3 127.57(11) . . ?
C2 N C3 122.46(11) . . ?

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
C8 C3 C4 C5 -4.2(2) . . . . ?
N C3 C4 C5 178.06(12) . . . . ?
C8 C3 C4 C9 170.78(13) . . . . ?
N C3 C4 C9 -6.9(2) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C9 C4 C5 C6 -173.49(13) . . . . ?
C4 C5 C6 C7 1.7(2) . . . . ?
C5 C6 C7 C8 -2.6(2) . . . . ?
C6 C7 C8 C3 0.1(2) . . . . ?
C6 C7 C8 C12 179.42(13) . . . . ?
C4 C3 C8 C7 3.4(2) . . . . ?
N C3 C8 C7 -178.94(12) . . . . ?
C4 C3 C8 C12 -175.92(13) . . . . ?
N C3 C8 C12 1.75(19) . . . . ?
C5 C4 C9 C10 -40.8(2) . . . . ?
C3 C4 C9 C10 144.37(14) . . . . ?
C5 C4 C9 C11 82.21(17) . . . . ?
C3 C4 C9 C11 -92.59(17) . . . . ?
C7 C8 C12 C14 37.04(19) . . . . ?
C3 C8 C12 C14 -143.70(14) . . . . ?
C7 C8 C12 C13 -86.24(17) . . . . ?
C3 C8 C12 C13 93.03(16) . . . . ?
N C1 C15 C16 90.14(17) . . . . ?
N C1 C15 C16 -90.14(17) 7_565 . . . ?
N C1 C15 C20 -34.3(2) . . . . ?
N C1 C15 C20 145.44(15) 7_565 . . . ?
N C1 C15 C20 -145.44(15) . . . 7_565 ?
N C1 C15 C20 34.3(2) 7_565 . . 7_565 ?
C1 C15 C16 C17 109.25(15) . . . 7_565 ?
C20 C15 C16 C17 -124.89(14) . . . 7_565 ?
C20 C15 C16 C17 -16.6(2) 7_565 . . 7_565 ?
C1 C15 C16 C17 -109.25(15) . . . . ?
C20 C15 C16 C17 16.6(2) . . . . ?
C20 C15 C16 C17 124.90(14) 7_565 . . . ?
C17 C16 C17 C18 141.14(12) 7_565 . . . ?
C15 C16 C17 C18 -4.9(2) . . . . ?
C17 C16 C17 C35 -6.9(2) 7_565 . . . ?
C15 C16 C17 C35 -152.94(15) . . . . ?
C16 C17 C18 C34 -140.30(15) . . . . ?
C35 C17 C18 C34 4.7(2) . . . . ?
C16 C17 C18 C19 -7.5(2) . . . . ?
C35 C17 C18 C19 137.51(13) . . . . ?
C17 C18 C19 C20 6.03(19) . . . . ?
C34 C18 C19 C20 144.18(13) . . . . ?
C17 C18 C19 C24 -140.59(13) . . . . ?
C34 C18 C19 C24 -2.44(15) . . . . ?
C24 C19 C20 C21 5.27(19) . . . . ?
C18 C19 C20 C21 -137.44(14) . . . . ?
C24 C19 C20 C15 150.51(13) . . . . ?
C18 C19 C20 C15 7.8(2) . . . . ?
C1 C15 C20 C19 107.57(16) . . . . ?
C16 C15 C20 C19 -18.20(19) . . . . ?
C20 C15 C20 C19 -133.33(11) 7_565 . . . ?
C1 C15 C20 C21 -104.65(13) . . . . ?
C16 C15 C20 C21 129.59(12) . . . . ?
C20 C15 C20 C21 14.46(17) 7_565 . . . ?
C19 C20 C21 C22 -6.4(2) . . . . ?
C15 C20 C21 C22 -155.62(13) . . . . ?
C19 C20 C21 C21 139.42(10) . . . 7_565 ?
C15 C20 C21 C21 -9.83(12) . . . 7_565 ?
C20 C21 C22 C23 3.9(2) . . . . ?
C21 C21 C22 C23 -138.27(10) 7_565 . . . ?
C20 C21 C22 C25 140.98(13) . . . . ?
C21 C21 C22 C25 -1.16(15) 7_565 . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C25 C22 C23 C24 -142.02(13) . . . . ?
C21 C22 C23 C27 141.72(13) . . . . ?
C25 C22 C23 C27 0.02(15) . . . . ?
C22 C23 C24 C33 138.84(14) . . . . ?
C27 C23 C24 C33 1.2(2) . . . . ?
C22 C23 C24 C19 -0.7(2) . . . . ?
C27 C23 C24 C19 -138.37(14) . . . . ?
C20 C19 C24 C23 -1.9(2) . . . . ?
C18 C19 C24 C23 145.46(13) . . . . ?
C20 C19 C24 C33 -145.89(13) . . . . ?
C18 C19 C24 C33 1.44(15) . . . . ?
C21 C22 C25 C25 1.17(15) . . . 7_565 ?
C23 C22 C25 C25 142.55(8) . . . 7_565 ?
C21 C22 C25 C26 -141.34(13) . . . . ?
C23 C22 C25 C26 0.04(15) . . . . ?
C25 C25 C26 C28 0.38(16) 7_565 . . . ?
C22 C25 C26 C28 142.89(14) . . . . ?
C25 C25 C26 C27 -142.59(9) 7_565 . . . ?
C22 C25 C26 C27 -0.08(15) . . . . ?
C28 C26 C27 C31 -0.5(2) . . . . ?
C25 C26 C27 C31 142.42(14) . . . . ?
C28 C26 C27 C23 -142.80(14) . . . . ?
C25 C26 C27 C23 0.10(15) . . . . ?
C24 C23 C27 C31 -0.6(2) . . . . ?
C22 C23 C27 C31 -142.50(14) . . . . ?
C24 C23 C27 C26 141.78(14) . . . . ?
C22 C23 C27 C26 -0.07(16) . . . . ?
C27 C26 C28 C28 138.07(11) . . . 7_565 ?
C25 C26 C28 C28 -0.38(16) . . . 7_565 ?
C27 C26 C28 C29 0.3(2) . . . . ?
C25 C26 C28 C29 -138.11(14) . . . . ?
C26 C28 C29 C30 -0.2(2) . . . . ?
C28 C28 C29 C30 -142.30(11) 7_565 . . . ?
C26 C28 C29 C46 142.75(15) . . . . ?
C28 C28 C29 C46 0.62(13) 7_565 . . . ?
C46 C29 C30 C31 -138.24(15) . . . . ?
C28 C29 C30 C31 0.1(2) . . . . ?
C46 C29 C30 C43 -0.4(2) . . . . ?
C28 C29 C30 C43 138.00(14) . . . . ?
C26 C27 C31 C30 0.4(2) . . . . ?
C23 C27 C31 C30 138.43(15) . . . . ?
C26 C27 C31 C32 -138.29(15) . . . . ?
C23 C27 C31 C32 -0.3(2) . . . . ?
C29 C30 C31 C27 -0.3(2) . . . . ?
C43 C30 C31 C27 -142.86(14) . . . . ?
C29 C30 C31 C32 142.91(14) . . . . ?
C43 C30 C31 C32 0.31(16) . . . . ?
C27 C31 C32 C33 0.7(2) . . . . ?
C30 C31 C32 C33 -142.36(14) . . . . ?
C27 C31 C32 C44 143.39(14) . . . . ?
C30 C31 C32 C44 0.33(16) . . . . ?
C44 C32 C33 C24 -138.46(15) . . . . ?
C31 C32 C33 C24 -0.2(2) . . . . ?
C44 C32 C33 C34 0.0(2) . . . . ?
C31 C32 C33 C34 138.31(15) . . . . ?
C23 C24 C33 C32 -0.8(2) . . . . ?
C19 C24 C33 C32 143.23(14) . . . . ?
C23 C24 C33 C34 -143.89(14) . . . . ?
C19 C24 C33 C34 0.10(16) . . . . ?
C17 C18 C34 C37 -4.7(2) . . . . ?
C19 C18 C34 C37 -141.46(14) . . . . ?
C17 C18 C34 C33 139.22(13) . . . . ?
C19 C18 C34 C33 2.50(16) . . . . ?
C32 C33 C34 C37 0.5(2) . . . . ?
C24 C33 C34 C37 143.30(14) . . . . ?
C32 C33 C34 C18 -144.48(14) . . . . ?
C24 C33 C34 C18 -1.63(16) . . . . ?
C18 C17 C35 C36 -2.7(2) . . . . ?
C16 C17 C35 C36 147.18(15) . . . . ?
C18 C17 C35 C35 -145.68(10) . . . 7_565 ?
C16 C17 C35 C35 4.24(13) . . . 7_565 ?
C35 C35 C36 C37 138.61(11) 7_565 . . . ?
C17 C35 C36 C37 0.6(2) . . . . ?
C35 C35 C36 C40 0.10(16) 7_565 . . . ?
C17 C35 C36 C40 -137.92(14) . . . . ?
C18 C34 C37 C36 2.5(2) . . . . ?
C33 C34 C37 C36 -137.77(14) . . . . ?
C18 C34 C37 C38 138.89(15) . . . . ?
C33 C34 C37 C38 -1.4(2) . . . . ?
C35 C36 C37 C34 -0.5(2) . . . . ?
C40 C36 C37 C34 141.94(13) . . . . ?
C35 C36 C37 C38 -141.43(14) . . . . ?
C40 C36 C37 C38 0.99(16) . . . . ?
C34 C37 C38 C44 1.9(2) . . . . ?
C36 C37 C38 C44 142.33(14) . . . . ?
C34 C37 C38 C39 -141.33(14) . . . . ?
C36 C37 C38 C39 -0.94(15) . . . . ?
C44 C38 C39 C41 -0.7(2) . . . . ?
C37 C38 C39 C41 143.05(13) . . . . ?
C44 C38 C39 C40 -143.21(13) . . . . ?
C37 C38 C39 C40 0.54(15) . . . . ?
C41 C39 C40 C40 -0.21(15) . . . 7_565 ?
C38 C39 C40 C40 142.60(8) . . . 7_565 ?
C41 C39 C40 C36 -142.75(13) . . . . ?
C38 C39 C40 C36 0.07(15) . . . . ?
C35 C36 C40 C40 -0.11(16) . . . 7_565 ?
C37 C36 C40 C40 -143.17(8) . . . 7_565 ?
C35 C36 C40 C39 142.41(13) . . . . ?
C37 C36 C40 C39 -0.65(15) . . . . ?
C40 C39 C41 C41 0.21(15) . . . 7_565 ?
C38 C39 C41 C41 -138.03(10) . . . 7_565 ?
C40 C39 C41 C42 138.55(14) . . . . ?
C38 C39 C41 C42 0.3(2) . . . . ?
C39 C41 C42 C43 -0.4(2) . . . . ?
C41 C41 C42 C43 142.44(11) 7_565 . . . ?
C39 C41 C42 C45 -142.74(14) . . . . ?
C41 C41 C42 C45 0.07(12) 7_565 . . . ?
C45 C42 C43 C44 138.61(15) . . . . ?
C41 C42 C43 C44 0.8(2) . . . . ?
C45 C42 C43 C30 -0.7(2) . . . . ?
C41 C42 C43 C30 -138.53(14) . . . . ?
C29 C30 C43 C42 0.4(2) . . . . ?
C31 C30 C43 C42 142.85(13) . . . . ?
C29 C30 C43 C44 -143.32(13) . . . . ?
C31 C30 C43 C44 -0.85(16) . . . . ?
C37 C38 C44 C32 -1.4(2) . . . . ?
C39 C38 C44 C32 137.63(14) . . . . ?
C37 C38 C44 C43 -137.96(14) . . . . ?
C39 C38 C44 C43 1.1(2) . . . . ?
C33 C32 C44 C38 0.5(2) . . . . ?
C31 C32 C44 C38 -142.06(14) . . . . ?
C33 C32 C44 C43 141.68(14) . . . . ?
C31 C32 C44 C43 -0.85(16) . . . . ?
C42 C43 C44 C38 -1.2(2) . . . . ?
C30 C43 C44 C38 142.11(14) . . . . ?
C42 C43 C44 C32 -142.24(14) . . . . ?
C30 C43 C44 C32 1.05(16) . . . . ?
C43 C42 C45 C46 1.1(2) . . . . ?
C41 C42 C45 C46 143.20(15) . . . . ?
C43 C42 C45 C42 -142.23(12) . . . 7_565 ?
C41 C42 C45 C42 -0.1(2) . . . 7_565 ?
C42 C45 C46 C29 137.82(14) 7_565 . . . ?
C42 C45 C46 C29 -1.1(2) . . . . ?
C42 C45 C46 C29 1.1(2) 7_565 . . 7_565 ?
C42 C45 C46 C29 -137.82(14) . . . 7_565 ?
C30 C29 C46 C45 0.7(2) . . . . ?
C28 C29 C46 C45 -142.15(16) . . . . ?
C30 C29 C46 C29 141.86(12) . . . 7_565 ?
C28 C29 C46 C29 -1.0(2) . . . 7_565 ?
N C1 N C2 -1.30(19) 7_565 . . . ?
C15 C1 N C2 178.46(16) . . . . ?
N C1 N C3 169.59(9) 7_565 . . . ?
C15 C1 N C3 -10.6(3) . . . . ?
C2 C2 N C1 0.82(12) 7_565 . . . ?
C2 C2 N C3 -170.63(10) 7_565 . . . ?
C8 C3 N C1 98.77(18) . . . . ?
C4 C3 N C1 -83.40(19) . . . . ?
C8 C3 N C2 -91.42(16) . . . . ?
C4 C3 N C2 86.41(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 986384'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_80k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.4633(8)
_cell_length_b                   18.1906(6)
_cell_length_c                   15.0501(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5054.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      80(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17583
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.27
_reflns_number_total             6269
_reflns_number_gt                4819
_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)+(0.0566P)²+2.4032P] 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         6269
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
N1 N 0.30469(6) 0.19045(6) 0.67218(8) 0.0139(2) Uani 1 1 d . . .
C1 C 0.27193(10) 0.2500 0.63600(13) 0.0130(4) Uani 1 2 d S . .
C15 C 0.21059(10) 0.2500 0.56738(13) 0.0126(4) Uani 1 2 d S . .
C20 C 0.21637(7) 0.18473(7) 0.50068(9) 0.0139(3) Uani 1 1 d . . .
C3 C 0.28177(7) 0.11390(7) 0.66544(9) 0.0148(3) Uani 1 1 d . . .
C8 C 0.31570(7) 0.06891(7) 0.60260(10) 0.0161(3) Uani 1 1 d . . .
C16 C 0.13583(10) 0.2500 0.61097(13) 0.0137(4) Uani 1 2 d S . .
C4 C 0.22868(8) 0.08989(7) 0.72518(10) 0.0174(3) Uani 1 1 d . . .
C23 C 0.24238(7) 0.21007(7) 0.41613(10) 0.0151(3) Uani 1 1 d . . .
C45 C -0.02121(11) 0.2500 0.17387(14) 0.0181(4) Uani 1 2 d S . .
C40 C -0.10051(8) 0.18543(7) 0.28030(10) 0.0176(3) Uani 1 1 d . . .
C18 C 0.10661(7) 0.12256(7) 0.56077(10) 0.0158(3) Uani 1 1 d . . .
C17 C 0.09005(7) 0.18679(7) 0.60788(9) 0.0147(3) Uani 1 1 d . . .
C46 C -0.08239(11) 0.2500 0.22818(14) 0.0178(4) Uani 1 2 d S . .
C2 C 0.35874(8) 0.21292(7) 0.72966(9) 0.0165(3) Uani 1 1 d . . .
H2 H 0.3894 0.1826 0.7622 0.020 Uiso 1 1 calc R . .
C7 C 0.29114(8) -0.00362(8) 0.59778(10) 0.0199(3) Uani 1 1 d . . .
H7 H 0.3122 -0.0357 0.5572 0.024 Uiso 1 1 calc R . .
C22 C 0.22736(7) 0.17190(8) 0.33730(10) 0.0175(3) Uani 1 1 d . . .
C21 C 0.15331(8) 0.08513(7) 0.42209(10) 0.0173(3) Uani 1 1 d . . .
C42 C 0.00803(8) 0.12354(7) 0.22132(10) 0.0188(3) Uani 1 1 d . . .
C19 C 0.17028(7) 0.12477(7) 0.50305(10) 0.0157(3) Uani 1 1 d . . .
C39 C -0.05596(8) 0.12333(7) 0.27736(10) 0.0183(3) Uani 1 1 d . . .
C34 C 0.01443(8) 0.21049(8) 0.61377(9) 0.0167(3) Uani 1 1 d . . .
C25 C 0.21070(8) 0.21187(8) 0.25584(10) 0.0192(3) Uani 1 1 d . . .
C5 C 0.20570(8) 0.01711(8) 0.71618(10) 0.0204(3) Uani 1 1 d . . .
H5 H 0.1696 -0.0010 0.7534 0.024 Uiso 1 1 calc R . .
C38 C -0.03953(8) 0.08299(7) 0.35828(11) 0.0194(3) Uani 1 1 d . . .
C12 C 0.37643(8) 0.09655(8) 0.54340(10) 0.0192(3) Uani 1 1 d . . .
H12 H 0.3714 0.1500 0.5380 0.023 Uiso 1 1 calc R . .
C31 C 0.05044(8) 0.08458(7) 0.51340(10) 0.0177(3) Uani 1 1 d . . .
C24 C 0.18168(8) 0.10792(7) 0.34080(10) 0.0179(3) Uani 1 1 d . . .
C29 C 0.03536(8) 0.05926(7) 0.35260(10) 0.0194(3) Uani 1 1 d . . .
C32 C -0.02225(8) 0.10685(7) 0.51839(10) 0.0186(3) Uani 1 1 d . . .
C33 C -0.03998(8) 0.17154(8) 0.56972(10) 0.0183(3) Uani 1 1 d . . .
C27 C 0.13621(8) 0.10751(8) 0.26208(10) 0.0201(3) Uani 1 1 d . . .
C36 C -0.11330(8) 0.17184(8) 0.44250(10) 0.0188(3) Uani 1 1 d . . .
C26 C 0.15408(8) 0.17195(8) 0.20934(10) 0.0199(3) Uani 1 1 d . . .
C44 C 0.09976(8) 0.21007(8) 0.16446(10) 0.0202(3) Uani 1 1 d . . .
C30 C 0.07916(8) 0.06006(7) 0.42830(10) 0.0192(3) Uani 1 1 d . . .
C41 C -0.12956(8) 0.20994(8) 0.36504(10) 0.0183(3) Uani 1 1 d . . .
C28 C 0.06464(8) 0.08401(7) 0.26798(10) 0.0199(3) Uani 1 1 d . . .
C43 C 0.02521(8) 0.18518(8) 0.17052(10) 0.0190(3) Uani 1 1 d . . .
C6 C 0.23596(8) -0.02847(8) 0.65246(11) 0.0221(3) Uani 1 1 d . . .
H6 H 0.2190 -0.0763 0.6463 0.027 Uiso 1 1 calc R . .
C35 C -0.06684(8) 0.10700(8) 0.43955(10) 0.0195(3) Uani 1 1 d . . .
C37 C -0.09659(8) 0.21183(8) 0.52346(10) 0.0189(3) Uani 1 1 d . . .
C9 C 0.20119(9) 0.13729(8) 0.80125(11) 0.0250(3) Uani 1 1 d . . .
H9 H 0.2094 0.1889 0.7853 0.030 Uiso 1 1 calc R . .
C13 C 0.45028(9) 0.08043(10) 0.58598(12) 0.0309(4) Uani 1 1 d . . .
H13A H 0.4530 0.1042 0.6428 0.046 Uiso 1 1 calc R . .
H13B H 0.4881 0.0987 0.5482 0.046 Uiso 1 1 calc R . .
H13C H 0.4559 0.0283 0.5935 0.046 Uiso 1 1 calc R . .
C14 C 0.37347(9) 0.06376(9) 0.44993(11) 0.0250(3) Uani 1 1 d . . .
H14A H 0.3860 0.0126 0.4525 0.038 Uiso 1 1 calc R . .
H14B H 0.4071 0.0891 0.4122 0.038 Uiso 1 1 calc R . .
H14C H 0.3254 0.0690 0.4264 0.038 Uiso 1 1 calc R . .
C10 C 0.24615(10) 0.12049(11) 0.88496(12) 0.0364(4) Uani 1 1 d . . .
H10A H 0.2394 0.0700 0.9016 0.055 Uiso 1 1 calc R . .
H10B H 0.2306 0.1517 0.9327 0.055 Uiso 1 1 calc R . .
H10C H 0.2965 0.1293 0.8729 0.055 Uiso 1 1 calc R . .
C11 C 0.12078(10) 0.12789(10) 0.82149(12) 0.0338(4) Uani 1 1 d . . .
H11A H 0.0931 0.1379 0.7689 0.051 Uiso 1 1 calc R . .
H11B H 0.1069 0.1615 0.8676 0.051 Uiso 1 1 calc R . .
H11C H 0.1118 0.0784 0.8407 0.051 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 C1 1.3549(16) . ?
N1 C2 1.3824(18) . ?
N1 C3 1.4588(16) . ?
C1 N1 1.3550(16) 7_565 ?
C1 C15 1.533(3) . ?
C15 C16 1.528(3) . ?
C15 C20 1.5585(18) . ?
C15 C20 1.5585(18) 7_565 ?
C20 C19 1.3839(18) . ?
C20 C23 1.436(2) . ?
C3 C8 1.399(2) . ?
C3 C4 1.400(2) . ?
C8 C7 1.3970(19) . ?
C8 C12 1.518(2) . ?
C16 C17 1.4278(16) . ?
C16 C17 1.4278(16) 7_565 ?
C4 C5 1.3968(19) . ?
C4 C9 1.520(2) . ?
C23 C22 1.402(2) . ?
C23 C23 1.453(3) 7_565 ?
C45 C46 1.394(3) . ?
C45 C43 1.4586(18) . ?
C45 C43 1.4587(18) 7_565 ?
C40 C39 1.3981(19) . ?
C40 C46 1.4515(19) . ?
C40 C41 1.454(2) . ?
C18 C17 1.4004(19) . ?
C18 C31 1.4357(19) . ?
C18 C19 1.462(2) . ?
C17 C34 1.4640(19) . ?
C46 C40 1.4515(19) 7_565 ?
C2 C2 1.349(3) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.385(2) . ?
C7 H7 0.9300 . ?
C22 C24 1.438(2) . ?
C22 C25 1.458(2) . ?
C21 C24 1.394(2) . ?
C21 C30 1.446(2) . ?
C21 C19 1.4500(19) . ?
C42 C43 1.394(2) . ?
C42 C28 1.450(2) . ?
C42 C39 1.452(2) . ?
C39 C38 1.454(2) . ?
C34 C33 1.397(2) . ?
C34 C34 1.438(3) 7_565 ?
C25 C25 1.387(3) 7_565 ?
C25 C26 1.453(2) . ?
C5 C6 1.385(2) . ?
C5 H5 0.9300 . ?
C38 C35 1.393(2) . ?
C38 C29 1.451(2) . ?
C12 C14 1.529(2) . ?
C12 C13 1.535(2) . ?
C12 H12 0.9800 . ?
C31 C32 1.404(2) . ?
C31 C30 1.456(2) . ?
C24 C27 1.452(2) . ?
C29 C30 1.397(2) . ?
C29 C28 1.455(2) . ?
C32 C35 1.444(2) . ?
C32 C33 1.445(2) . ?
C33 C37 1.454(2) . ?
C27 C28 1.392(2) . ?
C27 C26 1.453(2) . ?
C36 C41 1.389(2) . ?
C36 C37 1.452(2) . ?
C36 C35 1.459(2) . ?
C26 C44 1.394(2) . ?
C44 C43 1.452(2) . ?
C44 C44 1.453(3) 7_565 ?
C41 C41 1.457(3) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.389(3) 7_565 ?
C9 C11 1.525(2) . ?
C9 C10 1.539(3) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.72(11) . . ?
C1 N1 C3 127.28(12) . . ?
C2 N1 C3 122.34(11) . . ?
N1 C1 N1 106.16(16) . 7_565 ?
N1 C1 C15 126.92(8) . . ?
N1 C1 C15 126.92(8) 7_565 . ?
C16 C15 C1 112.21(16) . . ?
C16 C15 C20 109.78(11) . . ?
C1 C15 C20 112.54(10) . . ?
C16 C15 C20 109.78(11) . 7_565 ?
C1 C15 C20 112.54(10) . 7_565 ?
C20 C15 C20 99.26(15) . 7_565 ?
C19 C20 C23 118.78(12) . . ?
C19 C20 C15 122.80(13) . . ?
C23 C20 C15 110.43(11) . . ?
C8 C3 C4 124.41(12) . . ?
C8 C3 N1 118.40(12) . . ?
C4 C3 N1 117.14(12) . . ?
C7 C8 C3 116.25(13) . . ?
C7 C8 C12 121.47(13) . . ?
C3 C8 C12 122.27(12) . . ?
C17 C16 C17 107.29(16) . 7_565 ?
C17 C16 C15 121.38(10) . . ?
C17 C16 C15 121.37(10) 7_565 . ?
C5 C4 C3 116.50(14) . . ?
C5 C4 C9 120.60(13) . . ?
C3 C4 C9 122.70(12) . . ?
C22 C23 C20 121.63(12) . . ?
C22 C23 C23 119.68(8) . 7_565 ?
C20 C23 C23 108.73(7) . 7_565 ?
C46 C45 C43 119.76(11) . . ?
C46 C45 C43 119.76(11) . 7_565 ?
C43 C45 C43 107.87(17) . 7_565 ?
C39 C40 C46 120.08(14) . . ?
C39 C40 C41 119.52(13) . . ?
C46 C40 C41 108.11(13) . . ?
C17 C18 C31 119.68(13) . . ?
C17 C18 C19 116.96(12) . . ?
C31 C18 C19 107.39(12) . . ?
C18 C17 C16 123.99(13) . . ?
C18 C17 C34 118.98(12) . . ?
C16 C17 C34 108.99(12) . . ?
C45 C46 C40 120.23(11) . 7_565 ?
C45 C46 C40 120.23(11) . . ?
C40 C46 C40 108.04(18) 7_565 . ?
C2 C2 N1 107.19(7) 7_565 . ?
C2 C2 H2 126.4 7_565 . ?
N1 C2 H2 126.4 . . ?
C6 C7 C8 121.06(14) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C23 C22 C24 119.06(13) . . ?
C23 C22 C25 120.40(13) . . ?
C24 C22 C25 108.10(12) . . ?
C24 C21 C30 120.42(13) . . ?
C24 C21 C19 120.56(12) . . ?
C30 C21 C19 107.88(13) . . ?
C43 C42 C28 120.03(13) . . ?
C43 C42 C39 120.41(13) . . ?
C28 C42 C39 107.70(13) . . ?
C20 C19 C21 120.21(13) . . ?
C20 C19 C18 122.09(12) . . ?
C21 C19 C18 108.17(12) . . ?
C40 C39 C42 119.67(13) . . ?
C40 C39 C38 120.27(14) . . ?
C42 C39 C38 108.55(13) . . ?
C33 C34 C34 120.48(8) . 7_565 ?
C33 C34 C17 120.52(13) . . ?
C34 C34 C17 107.12(7) 7_565 . ?
C25 C25 C26 120.00(8) 7_565 . ?
C25 C25 C22 119.91(8) 7_565 . ?
C26 C25 C22 107.91(13) . . ?
C6 C5 C4 120.79(14) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C35 C38 C29 119.33(14) . . ?
C35 C38 C39 120.11(13) . . ?
C29 C38 C39 107.44(13) . . ?
C8 C12 C14 112.61(12) . . ?
C8 C12 C13 110.36(13) . . ?
C14 C12 C13 109.96(12) . . ?
C8 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C32 C31 C18 121.68(13) . . ?
C32 C31 C30 118.92(13) . . ?
C18 C31 C30 108.72(12) . . ?
C21 C24 C22 119.55(13) . . ?
C21 C24 C27 119.83(13) . . ?
C22 C24 C27 108.26(13) . . ?
C30 C29 C38 120.03(14) . . ?
C30 C29 C28 119.71(13) . . ?
C38 C29 C28 108.27(13) . . ?
C31 C32 C35 120.11(14) . . ?
C31 C32 C33 118.69(13) . . ?
C35 C32 C33 107.96(12) . . ?
C34 C33 C32 120.26(13) . . ?
C34 C33 C37 119.25(13) . . ?
C32 C33 C37 108.50(13) . . ?
C28 C27 C24 119.89(14) . . ?
C28 C27 C26 119.88(13) . . ?
C24 C27 C26 108.07(13) . . ?
C41 C36 C37 120.02(13) . . ?
C41 C36 C35 120.32(14) . . ?
C37 C36 C35 107.79(13) . . ?
C44 C26 C25 120.17(13) . . ?
C44 C26 C27 120.16(14) . . ?
C25 C26 C27 107.66(13) . . ?
C26 C44 C43 119.77(14) . . ?
C26 C44 C44 119.84(9) . 7_565 ?
C43 C44 C44 108.17(8) . 7_565 ?
C29 C30 C21 119.90(14) . . ?
C29 C30 C31 120.63(13) . . ?
C21 C30 C31 107.76(12) . . ?
C36 C41 C40 120.24(13) . . ?
C36 C41 C41 119.93(8) . 7_565 ?
C40 C41 C41 107.87(8) . 7_565 ?
C27 C28 C42 120.07(14) . . ?
C27 C28 C29 120.24(14) . . ?
C42 C28 C29 108.03(13) . . ?
C42 C43 C44 120.08(13) . . ?
C42 C43 C45 119.84(14) . . ?
C44 C43 C45 107.89(13) . . ?
C5 C6 C7 120.83(13) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C38 C35 C32 120.95(14) . . ?
C38 C35 C36 119.53(13) . . ?
C32 C35 C36 108.16(13) . . ?
C37 C37 C36 120.05(8) 7_565 . ?
C37 C37 C33 120.26(8) 7_565 . ?
C36 C37 C33 107.58(13) . . ?
C4 C9 C11 114.31(14) . . ?
C4 C9 C10 108.89(14) . . ?
C11 C9 C10 109.82(14) . . ?
C4 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -1.1(2) . . . 7_565 ?
C3 N1 C1 N1 169.70(9) . . . 7_565 ?
C2 N1 C1 C15 178.44(16) . . . . ?
C3 N1 C1 C15 -10.8(3) . . . . ?
N1 C1 C15 C16 90.28(17) . . . . ?
N1 C1 C15 C16 -90.28(17) 7_565 . . . ?
N1 C1 C15 C20 -34.1(2) . . . . ?
N1 C1 C15 C20 145.30(16) 7_565 . . . ?
N1 C1 C15 C20 -145.30(16) . . . 7_565 ?
N1 C1 C15 C20 34.1(2) 7_565 . . 7_565 ?
C16 C15 C20 C19 -18.57(19) . . . . ?
C1 C15 C20 C19 107.18(16) . . . . ?
C20 C15 C20 C19 -133.59(11) 7_565 . . . ?
C16 C15 C20 C23 129.79(13) . . . . ?
C1 C15 C20 C23 -104.46(14) . . . . ?
C20 C15 C20 C23 14.76(18) 7_565 . . . ?
C1 N1 C3 C8 98.87(18) . . . . ?
C2 N1 C3 C8 -91.41(16) . . . . ?
C1 N1 C3 C4 -83.40(19) . . . . ?
C2 N1 C3 C4 86.33(17) . . . . ?
C4 C3 C8 C7 3.4(2) . . . . ?
N1 C3 C8 C7 -179.08(12) . . . . ?
C4 C3 C8 C12 -175.95(13) . . . . ?
N1 C3 C8 C12 1.6(2) . . . . ?
C1 C15 C16 C17 -109.40(15) . . . . ?
C20 C15 C16 C17 16.5(2) . . . . ?
C20 C15 C16 C17 124.67(14) 7_565 . . . ?
C1 C15 C16 C17 109.39(15) . . . 7_565 ?
C20 C15 C16 C17 -124.67(14) . . . 7_565 ?
C20 C15 C16 C17 -16.5(2) 7_565 . . 7_565 ?
C8 C3 C4 C5 -4.3(2) . . . . ?
N1 C3 C4 C5 178.12(12) . . . . ?
C8 C3 C4 C9 170.67(14) . . . . ?
N1 C3 C4 C9 -6.9(2) . . . . ?
C19 C20 C23 C22 -5.62(19) . . . . ?
C15 C20 C23 C22 -155.41(13) . . . . ?
C19 C20 C23 C23 139.76(10) . . . 7_565 ?
C15 C20 C23 C23 -10.03(12) . . . 7_565 ?
C31 C18 C17 C16 -140.33(15) . . . . ?
C19 C18 C17 C16 -7.8(2) . . . . ?
C31 C18 C17 C34 4.98(19) . . . . ?
C19 C18 C17 C34 137.51(13) . . . . ?
C17 C16 C17 C18 141.38(12) 7_565 . . . ?
C15 C16 C17 C18 -4.6(2) . . . . ?
C17 C16 C17 C34 -6.9(2) 7_565 . . . ?
C15 C16 C17 C34 -152.79(15) . . . . ?
C43 C45 C46 C40 138.10(15) . . . 7_565 ?
C43 C45 C46 C40 0.9(3) 7_565 . . 7_565 ?
C43 C45 C46 C40 -0.9(3) . . . . ?
C43 C45 C46 C40 -138.11(15) 7_565 . . . ?
C39 C40 C46 C45 1.1(2) . . . . ?
C41 C40 C46 C45 143.10(16) . . . . ?
C39 C40 C46 C40 -142.34(12) . . . 7_565 ?
C41 C40 C46 C40 -0.3(2) . . . 7_565 ?
C1 N1 C2 C2 0.69(13) . . . 7_565 ?
C3 N1 C2 C2 -170.64(10) . . . 7_565 ?
C3 C8 C7 C6 0.3(2) . . . . ?
C12 C8 C7 C6 179.62(13) . . . . ?
C20 C23 C22 C24 3.2(2) . . . . ?
C23 C23 C22 C24 -138.49(10) 7_565 . . . ?
C20 C23 C22 C25 140.81(14) . . . . ?
C23 C23 C22 C25 -0.92(16) 7_565 . . . ?
C23 C20 C19 C21 4.70(19) . . . . ?
C15 C20 C19 C21 150.57(13) . . . . ?
C23 C20 C19 C18 -137.59(14) . . . . ?
C15 C20 C19 C18 8.3(2) . . . . ?
C24 C21 C19 C20 -1.60(19) . . . . ?
C30 C21 C19 C20 -145.51(12) . . . . ?
C24 C21 C19 C18 145.35(13) . . . . ?
C30 C21 C19 C18 1.43(14) . . . . ?
C17 C18 C19 C20 5.9(2) . . . . ?
C31 C18 C19 C20 143.74(13) . . . . ?
C17 C18 C19 C21 -140.32(12) . . . . ?
C31 C18 C19 C21 -2.45(14) . . . . ?
C46 C40 C39 C42 -0.6(2) . . . . ?
C41 C40 C39 C42 -138.38(14) . . . . ?
C46 C40 C39 C38 138.57(15) . . . . ?
C41 C40 C39 C38 0.77(19) . . . . ?
C43 C42 C39 C40 0.0(2) . . . . ?
C28 C42 C39 C40 142.76(13) . . . . ?
C43 C42 C39 C38 -143.47(13) . . . . ?
C28 C42 C39 C38 -0.67(15) . . . . ?
C18 C17 C34 C33 -2.9(2) . . . . ?
C16 C17 C34 C33 147.17(14) . . . . ?
C18 C17 C34 C34 -145.82(10) . . . 7_565 ?
C16 C17 C34 C34 4.24(13) . . . 7_565 ?
C23 C22 C25 C25 0.92(16) . . . 7_565 ?
C24 C22 C25 C25 142.57(8) . . . 7_565 ?
C23 C22 C25 C26 -141.45(13) . . . . ?
C24 C22 C25 C26 0.20(15) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C9 C4 C5 C6 -173.50(14) . . . . ?
C40 C39 C38 C35 -1.4(2) . . . . ?
C42 C39 C38 C35 141.77(13) . . . . ?
C40 C39 C38 C29 -142.28(13) . . . . ?
C42 C39 C38 C29 0.90(15) . . . . ?
C7 C8 C12 C14 37.02(18) . . . . ?
C3 C8 C12 C14 -143.70(13) . . . . ?
C7 C8 C12 C13 -86.27(17) . . . . ?
C3 C8 C12 C13 93.01(16) . . . . ?
C17 C18 C31 C32 -5.0(2) . . . . ?
C19 C18 C31 C32 -141.48(13) . . . . ?
C17 C18 C31 C30 139.04(13) . . . . ?
C19 C18 C31 C30 2.53(14) . . . . ?
C30 C21 C24 C22 138.63(13) . . . . ?
C19 C21 C24 C22 -0.83(19) . . . . ?
C30 C21 C24 C27 0.89(19) . . . . ?
C19 C21 C24 C27 -138.58(13) . . . . ?
C23 C22 C24 C21 -0.01(19) . . . . ?
C25 C22 C24 C21 -142.26(13) . . . . ?
C23 C22 C24 C27 142.10(13) . . . . ?
C25 C22 C24 C27 -0.15(15) . . . . ?
C35 C38 C29 C30 0.52(19) . . . . ?
C39 C38 C29 C30 141.75(13) . . . . ?
C35 C38 C29 C28 -142.00(13) . . . . ?
C39 C38 C29 C28 -0.77(15) . . . . ?
C18 C31 C32 C35 138.98(14) . . . . ?
C30 C31 C32 C35 -1.55(19) . . . . ?
C18 C31 C32 C33 2.6(2) . . . . ?
C30 C31 C32 C33 -137.91(14) . . . . ?
C34 C34 C33 C32 138.63(10) 7_565 . . . ?
C17 C34 C33 C32 0.6(2) . . . . ?
C34 C34 C33 C37 0.23(16) 7_565 . . . ?
C17 C34 C33 C37 -137.81(14) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C35 C32 C33 C34 -141.57(13) . . . . ?
C31 C32 C33 C37 141.91(13) . . . . ?
C35 C32 C33 C37 0.77(15) . . . . ?
C21 C24 C27 C28 -0.34(19) . . . . ?
C22 C24 C27 C28 -142.32(13) . . . . ?
C21 C24 C27 C26 142.03(13) . . . . ?
C22 C24 C27 C26 0.05(15) . . . . ?
C25 C25 C26 C44 0.16(17) 7_565 . . . ?
C22 C25 C26 C44 142.50(14) . . . . ?
C25 C25 C26 C27 -142.50(8) 7_565 . . . ?
C22 C25 C26 C27 -0.17(15) . . . . ?
C28 C27 C26 C44 -0.2(2) . . . . ?
C24 C27 C26 C44 -142.59(14) . . . . ?
C28 C27 C26 C25 142.45(14) . . . . ?
C24 C27 C26 C25 0.07(15) . . . . ?
C25 C26 C44 C43 -138.08(15) . . . . ?
C27 C26 C44 C43 0.0(2) . . . . ?
C25 C26 C44 C44 -0.16(17) . . . 7_565 ?
C27 C26 C44 C44 137.89(10) . . . 7_565 ?
C38 C29 C30 C21 -138.57(13) . . . . ?
C28 C29 C30 C21 -0.27(19) . . . . ?
C38 C29 C30 C31 -0.02(19) . . . . ?
C28 C29 C30 C31 138.29(13) . . . . ?
C24 C21 C30 C29 -0.58(19) . . . . ?
C19 C21 C30 C29 143.40(13) . . . . ?
C24 C21 C30 C31 -143.86(13) . . . . ?
C19 C21 C30 C31 0.12(14) . . . . ?
C32 C31 C30 C29 0.54(19) . . . . ?
C18 C31 C30 C29 -144.62(13) . . . . ?
C32 C31 C30 C21 143.50(12) . . . . ?
C18 C31 C30 C21 -1.67(15) . . . . ?
C37 C36 C41 C40 138.41(14) . . . . ?
C35 C36 C41 C40 0.1(2) . . . . ?
C37 C36 C41 C41 0.23(16) . . . 7_565 ?
C35 C36 C41 C41 -138.07(10) . . . 7_565 ?
C39 C40 C41 C36 -0.1(2) . . . . ?
C46 C40 C41 C36 -142.43(14) . . . . ?
C39 C40 C41 C41 142.48(10) . . . 7_565 ?
C46 C40 C41 C41 0.18(13) . . . 7_565 ?
C24 C27 C28 C42 138.23(14) . . . . ?
C26 C27 C28 C42 0.3(2) . . . . ?
C24 C27 C28 C29 -0.51(19) . . . . ?
C26 C27 C28 C29 -138.49(14) . . . . ?
C43 C42 C28 C27 0.0(2) . . . . ?
C39 C42 C28 C27 -143.00(13) . . . . ?
C43 C42 C28 C29 143.15(13) . . . . ?
C39 C42 C28 C29 0.19(15) . . . . ?
C30 C29 C28 C27 0.81(19) . . . . ?
C38 C29 C28 C27 143.48(13) . . . . ?
C30 C29 C28 C42 -142.30(13) . . . . ?
C38 C29 C28 C42 0.36(15) . . . . ?
C28 C42 C43 C44 -0.2(2) . . . . ?
C39 C42 C43 C44 138.08(14) . . . . ?
C28 C42 C43 C45 -138.08(15) . . . . ?
C39 C42 C43 C45 0.2(2) . . . . ?
C26 C44 C43 C42 0.2(2) . . . . ?
C44 C44 C43 C42 -142.04(11) 7_565 . . . ?
C26 C44 C43 C45 142.55(15) . . . . ?
C44 C44 C43 C45 0.27(14) 7_565 . . . ?
C46 C45 C43 C42 0.3(2) . . . . ?
C43 C45 C43 C42 141.98(12) 7_565 . . . ?
C46 C45 C43 C44 -142.15(16) . . . . ?
C43 C45 C43 C44 -0.4(2) 7_565 . . . ?
C4 C5 C6 C7 1.8(2) . . . . ?
C8 C7 C6 C5 -2.8(2) . . . . ?
C29 C38 C35 C32 -1.55(19) . . . . ?
C39 C38 C35 C32 -137.87(14) . . . . ?
C29 C38 C35 C36 137.69(13) . . . . ?
C39 C38 C35 C36 1.4(2) . . . . ?
C31 C32 C35 C38 2.1(2) . . . . ?
C33 C32 C35 C38 142.57(13) . . . . ?
C31 C32 C35 C36 -141.19(13) . . . . ?
C33 C32 C35 C36 -0.71(15) . . . . ?
C41 C36 C35 C38 -0.7(2) . . . . ?
C37 C36 C35 C38 -143.52(13) . . . . ?
C41 C36 C35 C32 143.15(13) . . . . ?
C37 C36 C35 C32 0.37(15) . . . . ?
C41 C36 C37 C37 -0.24(16) . . . 7_565 ?
C35 C36 C37 C37 142.68(8) . . . 7_565 ?
C41 C36 C37 C33 -142.81(14) . . . . ?
C35 C36 C37 C33 0.10(15) . . . . ?
C34 C33 C37 C37 -0.23(16) . . . 7_565 ?
C32 C33 C37 C37 -143.02(8) . . . 7_565 ?
C34 C33 C37 C36 142.25(14) . . . . ?
C32 C33 C37 C36 -0.54(15) . . . . ?
C5 C4 C9 C11 -41.0(2) . . . . ?
C3 C4 C9 C11 144.25(14) . . . . ?
C5 C4 C9 C10 82.25(17) . . . . ?
C3 C4 C9 C10 -92.53(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 986385'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.4939(8)
_cell_length_b                   18.2041(6)
_cell_length_c                   15.0446(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5065.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17627
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.26
_reflns_number_total             6283
_reflns_number_gt                4723
_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)+(0.0507P)²+2.4297P] 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         6283
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
N1 N 0.30397(6) 0.19050(6) 0.67237(8) 0.0178(2) Uani 1 1 d . . .
C1 C 0.27133(10) 0.2500 0.63614(13) 0.0162(4) Uani 1 2 d S . .
C15 C 0.20998(10) 0.2500 0.56772(13) 0.0162(4) Uani 1 2 d S . .
C20 C 0.21574(7) 0.18484(7) 0.50095(9) 0.0175(3) Uani 1 1 d . . .
C3 C 0.28136(7) 0.11406(7) 0.66549(10) 0.0186(3) Uani 1 1 d . . .
C8 C 0.31568(8) 0.06928(7) 0.60271(10) 0.0206(3) Uani 1 1 d . . .
C16 C 0.13532(10) 0.2500 0.61111(13) 0.0175(4) Uani 1 2 d S . .
C4 C 0.22834(8) 0.08975(8) 0.72493(10) 0.0225(3) Uani 1 1 d . . .
C23 C 0.24184(7) 0.21017(8) 0.41647(10) 0.0200(3) Uani 1 1 d . . .
C45 C -0.02103(12) 0.2500 0.17400(14) 0.0244(4) Uani 1 2 d S . .
C40 C -0.10020(8) 0.18558(8) 0.28026(10) 0.0231(3) Uani 1 1 d . . .
C18 C 0.10621(8) 0.12287(7) 0.56091(10) 0.0209(3) Uani 1 1 d . . .
C17 C 0.08968(7) 0.18684(8) 0.60809(9) 0.0194(3) Uani 1 1 d . . .
C46 C -0.08205(11) 0.2500 0.22825(14) 0.0223(4) Uani 1 2 d S . .
C2 C 0.35802(8) 0.21304(7) 0.72972(10) 0.0207(3) Uani 1 1 d . . .
H2 H 0.3887 0.1827 0.7622 0.025 Uiso 1 1 calc R . .
C7 C 0.29125(8) -0.00321(8) 0.59780(11) 0.0266(3) Uani 1 1 d . . .
H7 H 0.3123 -0.0352 0.5572 0.032 Uiso 1 1 calc R . .
C22 C 0.22690(7) 0.17201(8) 0.33765(10) 0.0235(3) Uani 1 1 d . . .
C21 C 0.15288(8) 0.08536(7) 0.42231(11) 0.0234(3) Uani 1 1 d . . .
C42 C 0.00809(8) 0.12380(8) 0.22141(10) 0.0255(3) Uani 1 1 d . . .
C19 C 0.16966(7) 0.12500(7) 0.50319(10) 0.0200(3) Uani 1 1 d . . .
C39 C -0.05582(8) 0.12353(8) 0.27745(11) 0.0252(3) Uani 1 1 d . . .
C34 C 0.01419(8) 0.21067(8) 0.61380(10) 0.0229(3) Uani 1 1 d . . .
C25 C 0.21030(8) 0.21199(9) 0.25632(10) 0.0262(3) Uani 1 1 d . . .
C5 C 0.20579(8) 0.01705(8) 0.71577(11) 0.0279(3) Uani 1 1 d . . .
H5 H 0.1698 -0.0012 0.7528 0.034 Uiso 1 1 calc R . .
C38 C -0.03939(8) 0.08331(8) 0.35845(11) 0.0262(3) Uani 1 1 d . . .
C12 C 0.37631(8) 0.09703(8) 0.54399(11) 0.0255(3) Uani 1 1 d . . .
H12 H 0.3713 0.1505 0.5389 0.031 Uiso 1 1 calc R . .
C31 C 0.05027(8) 0.08481(7) 0.51336(11) 0.0244(3) Uani 1 1 d . . .
C24 C 0.18135(8) 0.10823(8) 0.34119(10) 0.0243(3) Uani 1 1 d . . .
C29 C 0.03530(9) 0.05959(7) 0.35277(11) 0.0270(3) Uani 1 1 d . . .
C32 C -0.02225(8) 0.10709(8) 0.51841(11) 0.0259(3) Uani 1 1 d . . .
C33 C -0.03999(8) 0.17165(9) 0.56970(10) 0.0256(3) Uani 1 1 d . . .
C27 C 0.13597(8) 0.10779(8) 0.26240(11) 0.0272(3) Uani 1 1 d . . .
C36 C -0.11309(8) 0.17186(8) 0.44250(11) 0.0257(3) Uani 1 1 d . . .
C26 C 0.15382(8) 0.17203(9) 0.20969(10) 0.0276(3) Uani 1 1 d . . .
C44 C 0.09958(9) 0.21005(9) 0.16469(10) 0.0272(3) Uani 1 1 d . . .
C30 C 0.07892(8) 0.06041(7) 0.42850(11) 0.0261(3) Uani 1 1 d . . .
C41 C -0.12926(8) 0.21008(8) 0.36497(10) 0.0242(3) Uani 1 1 d . . .
C28 C 0.06461(9) 0.08431(8) 0.26803(11) 0.0273(3) Uani 1 1 d . . .
C43 C 0.02519(8) 0.18532(8) 0.17060(10) 0.0251(3) Uani 1 1 d . . .
C6 C 0.23623(9) -0.02820(8) 0.65246(12) 0.0303(4) Uani 1 1 d . . .
H6 H 0.2196 -0.0761 0.6464 0.036 Uiso 1 1 calc R . .
C35 C -0.06667(8) 0.10722(8) 0.43944(11) 0.0266(3) Uani 1 1 d . . .
C37 C -0.09645(8) 0.21183(9) 0.52340(11) 0.0263(3) Uani 1 1 d . . .
C9 C 0.20060(9) 0.13709(9) 0.80090(12) 0.0337(4) Uani 1 1 d . . .
H9 H 0.2083 0.1886 0.7847 0.040 Uiso 1 1 calc R . .
C13 C 0.44983(9) 0.08087(12) 0.58649(14) 0.0433(5) Uani 1 1 d . . .
H13A H 0.4526 0.1046 0.6434 0.065 Uiso 1 1 calc R . .
H13B H 0.4876 0.0991 0.5487 0.065 Uiso 1 1 calc R . .
H13C H 0.4553 0.0288 0.5940 0.065 Uiso 1 1 calc R . .
C14 C 0.37358(10) 0.06471(9) 0.45033(12) 0.0342(4) Uani 1 1 d . . .
H14A H 0.3859 0.0135 0.4526 0.051 Uiso 1 1 calc R . .
H14B H 0.4074 0.0901 0.4129 0.051 Uiso 1 1 calc R . .
H14C H 0.3257 0.0702 0.4266 0.051 Uiso 1 1 calc R . .
C10 C 0.24541(11) 0.12102(13) 0.88467(13) 0.0497(5) Uani 1 1 d . . .
H10A H 0.2388 0.0707 0.9018 0.074 Uiso 1 1 calc R . .
H10B H 0.2298 0.1525 0.9321 0.074 Uiso 1 1 calc R . .
H10C H 0.2956 0.1298 0.8725 0.074 Uiso 1 1 calc R . .
C11 C 0.12038(10) 0.12689(12) 0.82111(13) 0.0457(5) Uani 1 1 d . . .
H11A H 0.0926 0.1365 0.7685 0.069 Uiso 1 1 calc R . .
H11B H 0.1061 0.1604 0.8672 0.069 Uiso 1 1 calc R . .
H11C H 0.1119 0.0774 0.8404 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 C1 1.3545(16) . ?
N1 C2 1.3828(18) . ?
N1 C3 1.4567(16) . ?
C1 N1 1.3544(16) 7_565 ?
C1 C15 1.532(3) . ?
C15 C16 1.527(3) . ?
C15 C20 1.5579(18) 7_565 ?
C15 C20 1.5580(18) . ?
C20 C19 1.3834(18) . ?
C20 C23 1.436(2) . ?
C3 C4 1.399(2) . ?
C3 C8 1.400(2) . ?
C8 C7 1.3968(19) . ?
C8 C12 1.514(2) . ?
C16 C17 1.4271(17) . ?
C16 C17 1.4271(17) 7_565 ?
C4 C5 1.394(2) . ?
C4 C9 1.520(2) . ?
C23 C22 1.402(2) . ?
C23 C23 1.450(3) 7_565 ?
C45 C46 1.393(3) . ?
C45 C43 1.4558(19) 7_565 ?
C45 C43 1.4558(19) . ?
C40 C39 1.397(2) . ?
C40 C46 1.4492(19) . ?
C40 C41 1.453(2) . ?
C18 C17 1.398(2) . ?
C18 C31 1.4360(19) . ?
C18 C19 1.460(2) . ?
C17 C34 1.465(2) . ?
C46 C40 1.4492(19) 7_565 ?
C2 C2 1.346(3) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.385(2) . ?
C7 H7 0.9300 . ?
C22 C24 1.435(2) . ?
C22 C25 1.456(2) . ?
C21 C24 1.393(2) . ?
C21 C30 1.444(2) . ?
C21 C19 1.448(2) . ?
C42 C43 1.392(2) . ?
C42 C28 1.450(2) . ?
C42 C39 1.452(2) . ?
C39 C38 1.454(2) . ?
C34 C33 1.396(2) . ?
C34 C34 1.432(3) 7_565 ?
C25 C25 1.384(3) 7_565 ?
C25 C26 1.453(2) . ?
C5 C6 1.379(2) . ?
C5 H5 0.9300 . ?
C38 C35 1.389(2) . ?
C38 C29 1.450(2) . ?
C12 C14 1.528(2) . ?
C12 C13 1.531(2) . ?
C12 H12 0.9800 . ?
C31 C32 1.403(2) . ?
C31 C30 1.452(2) . ?
C24 C27 1.452(2) . ?
C29 C30 1.396(2) . ?
C29 C28 1.456(2) . ?
C32 C33 1.444(2) . ?
C32 C35 1.444(2) . ?
C33 C37 1.453(2) . ?
C27 C28 1.390(2) . ?
C27 C26 1.451(2) . ?
C36 C41 1.391(2) . ?
C36 C37 1.451(2) . ?
C36 C35 1.457(2) . ?
C26 C44 1.394(2) . ?
C44 C43 1.450(2) . ?
C44 C44 1.455(3) 7_565 ?
C41 C41 1.453(3) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.390(3) 7_565 ?
C9 C11 1.526(2) . ?
C9 C10 1.536(3) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.63(11) . . ?
C1 N1 C3 127.40(12) . . ?
C2 N1 C3 122.37(11) . . ?
N1 C1 N1 106.20(16) 7_565 . ?
N1 C1 C15 126.90(8) 7_565 . ?
N1 C1 C15 126.90(8) . . ?
C16 C15 C1 112.48(16) . . ?
C16 C15 C20 109.72(11) . 7_565 ?
C1 C15 C20 112.49(10) . 7_565 ?
C16 C15 C20 109.72(11) . . ?
C1 C15 C20 112.49(10) . . ?
C20 C15 C20 99.17(15) 7_565 . ?
C19 C20 C23 118.78(13) . . ?
C19 C20 C15 122.80(13) . . ?
C23 C20 C15 110.44(11) . . ?
C4 C3 C8 124.40(12) . . ?
C4 C3 N1 117.25(13) . . ?
C8 C3 N1 118.30(12) . . ?
C7 C8 C3 116.05(14) . . ?
C7 C8 C12 121.59(14) . . ?
C3 C8 C12 122.36(12) . . ?
C17 C16 C17 107.36(16) . 7_565 ?
C17 C16 C15 121.40(10) . . ?
C17 C16 C15 121.40(10) 7_565 . ?
C5 C4 C3 116.52(15) . . ?
C5 C4 C9 120.75(14) . . ?
C3 C4 C9 122.53(13) . . ?
C22 C23 C20 121.57(13) . . ?
C22 C23 C23 119.71(9) . 7_565 ?
C20 C23 C23 108.73(7) . 7_565 ?
C46 C45 C43 119.75(11) . 7_565 ?
C46 C45 C43 119.76(11) . . ?
C43 C45 C43 107.95(18) 7_565 . ?
C39 C40 C46 120.13(15) . . ?
C39 C40 C41 119.47(14) . . ?
C46 C40 C41 108.11(13) . . ?
C17 C18 C31 119.82(13) . . ?
C17 C18 C19 117.10(12) . . ?
C31 C18 C19 107.19(13) . . ?
C18 C17 C16 123.93(13) . . ?
C18 C17 C34 119.02(13) . . ?
C16 C17 C34 108.86(12) . . ?
C45 C46 C40 120.27(11) . 7_565 ?
C45 C46 C40 120.27(11) . . ?
C40 C46 C40 108.03(19) 7_565 . ?
C2 C2 N1 107.26(7) 7_565 . ?
C2 C2 H2 126.4 7_565 . ?
N1 C2 H2 126.4 . . ?
C6 C7 C8 121.10(15) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C23 C22 C24 119.02(14) . . ?
C23 C22 C25 120.30(14) . . ?
C24 C22 C25 108.17(13) . . ?
C24 C21 C30 120.56(14) . . ?
C24 C21 C19 120.41(13) . . ?
C30 C21 C19 107.79(14) . . ?
C43 C42 C28 120.05(14) . . ?
C43 C42 C39 120.42(13) . . ?
C28 C42 C39 107.72(14) . . ?
C20 C19 C21 120.26(14) . . ?
C20 C19 C18 122.03(12) . . ?
C21 C19 C18 108.30(12) . . ?
C40 C39 C42 119.55(14) . . ?
C40 C39 C38 120.32(15) . . ?
C42 C39 C38 108.55(13) . . ?
C33 C34 C34 120.59(9) . 7_565 ?
C33 C34 C17 120.37(14) . . ?
C34 C34 C17 107.24(8) 7_565 . ?
C25 C25 C26 120.03(9) 7_565 . ?
C25 C25 C22 119.99(8) 7_565 . ?
C26 C25 C22 107.86(14) . . ?
C6 C5 C4 120.87(15) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C35 C38 C29 119.42(14) . . ?
C35 C38 C39 120.11(14) . . ?
C29 C38 C39 107.45(14) . . ?
C8 C12 C14 112.65(13) . . ?
C8 C12 C13 110.48(14) . . ?
C14 C12 C13 109.91(13) . . ?
C8 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C32 C31 C18 121.48(14) . . ?
C32 C31 C30 119.01(14) . . ?
C18 C31 C30 108.82(13) . . ?
C21 C24 C22 119.74(13) . . ?
C21 C24 C27 119.68(14) . . ?
C22 C24 C27 108.25(14) . . ?
C30 C29 C38 119.95(15) . . ?
C30 C29 C28 119.73(14) . . ?
C38 C29 C28 108.31(13) . . ?
C31 C32 C33 118.78(13) . . ?
C31 C32 C35 119.96(15) . . ?
C33 C32 C35 108.01(13) . . ?
C34 C33 C32 120.34(14) . . ?
C34 C33 C37 119.17(14) . . ?
C32 C33 C37 108.48(14) . . ?
C28 C27 C26 119.82(14) . . ?
C28 C27 C24 120.04(15) . . ?
C26 C27 C24 108.07(13) . . ?
C41 C36 C37 119.88(14) . . ?
C41 C36 C35 120.27(15) . . ?
C37 C36 C35 107.85(13) . . ?
C44 C26 C27 120.12(15) . . ?
C44 C26 C25 120.20(15) . . ?
C27 C26 C25 107.65(13) . . ?
C26 C44 C43 119.91(15) . . ?
C26 C44 C44 119.77(9) . 7_565 ?
C43 C44 C44 108.08(9) . 7_565 ?
C29 C30 C21 119.87(15) . . ?
C29 C30 C31 120.66(14) . . ?
C21 C30 C31 107.83(13) . . ?
C36 C41 C40 120.17(14) . . ?
C36 C41 C41 120.02(9) . 7_565 ?
C40 C41 C41 107.87(8) . 7_565 ?
C27 C28 C42 120.18(15) . . ?
C27 C28 C29 120.12(14) . . ?
C42 C28 C29 107.96(14) . . ?
C42 C43 C44 119.92(14) . . ?
C42 C43 C45 119.86(15) . . ?
C44 C43 C45 107.95(14) . . ?
C5 C6 C7 120.90(14) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C38 C35 C32 120.97(14) . . ?
C38 C35 C36 119.66(14) . . ?
C32 C35 C36 108.07(14) . . ?
C37 C37 C36 120.10(9) 7_565 . ?
C37 C37 C33 120.23(9) 7_565 . ?
C36 C37 C33 107.58(14) . . ?
C4 C9 C11 114.14(15) . . ?
C4 C9 C10 109.07(15) . . ?
C11 C9 C10 109.75(14) . . ?
C4 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -1.3(2) . . . 7_565 ?
C3 N1 C1 N1 169.87(9) . . . 7_565 ?
C2 N1 C1 C15 178.54(17) . . . . ?
C3 N1 C1 C15 -10.3(3) . . . . ?
N1 C1 C15 C16 -90.10(17) 7_565 . . . ?
N1 C1 C15 C16 90.10(17) . . . . ?
N1 C1 C15 C20 34.4(2) 7_565 . . 7_565 ?
N1 C1 C15 C20 -145.40(16) . . . 7_565 ?
N1 C1 C15 C20 145.39(16) 7_565 . . . ?
N1 C1 C15 C20 -34.4(2) . . . . ?
C16 C15 C20 C19 -18.58(19) . . . . ?
C1 C15 C20 C19 107.43(16) . . . . ?
C20 C15 C20 C19 -133.47(11) 7_565 . . . ?
C16 C15 C20 C23 129.79(13) . . . . ?
C1 C15 C20 C23 -104.19(14) . . . . ?
C20 C15 C20 C23 14.90(18) 7_565 . . . ?
C1 N1 C3 C4 -83.47(19) . . . . ?
C2 N1 C3 C4 86.68(16) . . . . ?
C1 N1 C3 C8 98.90(18) . . . . ?
C2 N1 C3 C8 -90.95(17) . . . . ?
C4 C3 C8 C7 3.5(2) . . . . ?
N1 C3 C8 C7 -179.03(12) . . . . ?
C4 C3 C8 C12 -175.81(13) . . . . ?
N1 C3 C8 C12 1.6(2) . . . . ?
C1 C15 C16 C17 -109.27(15) . . . . ?
C20 C15 C16 C17 124.71(14) 7_565 . . . ?
C20 C15 C16 C17 16.8(2) . . . . ?
C1 C15 C16 C17 109.27(15) . . . 7_565 ?
C20 C15 C16 C17 -16.8(2) 7_565 . . 7_565 ?
C20 C15 C16 C17 -124.71(14) . . . 7_565 ?
C8 C3 C4 C5 -4.3(2) . . . . ?
N1 C3 C4 C5 178.19(12) . . . . ?
C8 C3 C4 C9 170.63(14) . . . . ?
N1 C3 C4 C9 -6.8(2) . . . . ?
C19 C20 C23 C22 -5.67(19) . . . . ?
C15 C20 C23 C22 -155.47(13) . . . . ?
C19 C20 C23 C23 139.67(10) . . . 7_565 ?
C15 C20 C23 C23 -10.14(12) . . . 7_565 ?
C31 C18 C17 C16 -140.21(15) . . . . ?
C19 C18 C17 C16 -7.7(2) . . . . ?
C31 C18 C17 C34 4.7(2) . . . . ?
C19 C18 C17 C34 137.29(13) . . . . ?
C17 C16 C17 C18 141.29(12) 7_565 . . . ?
C15 C16 C17 C18 -4.9(2) . . . . ?
C17 C16 C17 C34 -6.7(2) 7_565 . . . ?
C15 C16 C17 C34 -152.81(15) . . . . ?
C43 C45 C46 C40 0.9(3) 7_565 . . 7_565 ?
C43 C45 C46 C40 138.23(15) . . . 7_565 ?
C43 C45 C46 C40 -138.23(15) 7_565 . . . ?
C43 C45 C46 C40 -0.9(3) . . . . ?
C39 C40 C46 C45 1.1(2) . . . . ?
C41 C40 C46 C45 143.16(17) . . . . ?
C39 C40 C46 C40 -142.38(12) . . . 7_565 ?
C41 C40 C46 C40 -0.3(2) . . . 7_565 ?
C1 N1 C2 C2 0.82(13) . . . 7_565 ?
C3 N1 C2 C2 -170.88(10) . . . 7_565 ?
C3 C8 C7 C6 0.0(2) . . . . ?
C12 C8 C7 C6 179.35(14) . . . . ?
C20 C23 C22 C24 3.2(2) . . . . ?
C23 C23 C22 C24 -138.46(10) 7_565 . . . ?
C20 C23 C22 C25 140.71(14) . . . . ?
C23 C23 C22 C25 -0.96(16) 7_565 . . . ?
C23 C20 C19 C21 4.83(19) . . . . ?
C15 C20 C19 C21 150.73(13) . . . . ?
C23 C20 C19 C18 -137.72(14) . . . . ?
C15 C20 C19 C18 8.2(2) . . . . ?
C24 C21 C19 C20 -1.74(19) . . . . ?
C30 C21 C19 C20 -145.60(12) . . . . ?
C24 C21 C19 C18 145.37(13) . . . . ?
C30 C21 C19 C18 1.52(15) . . . . ?
C17 C18 C19 C20 5.9(2) . . . . ?
C31 C18 C19 C20 143.95(13) . . . . ?
C17 C18 C19 C21 -140.47(13) . . . . ?
C31 C18 C19 C21 -2.47(15) . . . . ?
C46 C40 C39 C42 -0.6(2) . . . . ?
C41 C40 C39 C42 -138.44(14) . . . . ?
C46 C40 C39 C38 138.41(15) . . . . ?
C41 C40 C39 C38 0.6(2) . . . . ?
C43 C42 C39 C40 -0.1(2) . . . . ?
C28 C42 C39 C40 142.78(13) . . . . ?
C43 C42 C39 C38 -143.45(14) . . . . ?
C28 C42 C39 C38 -0.58(16) . . . . ?
C18 C17 C34 C33 -2.6(2) . . . . ?
C16 C17 C34 C33 147.20(15) . . . . ?
C18 C17 C34 C34 -145.64(10) . . . 7_565 ?
C16 C17 C34 C34 4.13(13) . . . 7_565 ?
C23 C22 C25 C25 0.97(16) . . . 7_565 ?
C24 C22 C25 C25 142.51(8) . . . 7_565 ?
C23 C22 C25 C26 -141.51(14) . . . . ?
C24 C22 C25 C26 0.04(16) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C9 C4 C5 C6 -173.44(14) . . . . ?
C40 C39 C38 C35 -1.2(2) . . . . ?
C42 C39 C38 C35 141.81(14) . . . . ?
C40 C39 C38 C29 -142.24(13) . . . . ?
C42 C39 C38 C29 0.79(15) . . . . ?
C7 C8 C12 C14 37.34(19) . . . . ?
C3 C8 C12 C14 -143.35(14) . . . . ?
C7 C8 C12 C13 -86.01(18) . . . . ?
C3 C8 C12 C13 93.30(17) . . . . ?
C17 C18 C31 C32 -4.9(2) . . . . ?
C19 C18 C31 C32 -141.57(14) . . . . ?
C17 C18 C31 C30 139.12(13) . . . . ?
C19 C18 C31 C30 2.48(15) . . . . ?
C30 C21 C24 C22 138.54(14) . . . . ?
C19 C21 C24 C22 -0.8(2) . . . . ?
C30 C21 C24 C27 0.75(19) . . . . ?
C19 C21 C24 C27 -138.55(14) . . . . ?
C23 C22 C24 C21 0.0(2) . . . . ?
C25 C22 C24 C21 -142.12(13) . . . . ?
C23 C22 C24 C27 142.07(13) . . . . ?
C25 C22 C24 C27 -0.05(16) . . . . ?
C35 C38 C29 C30 0.5(2) . . . . ?
C39 C38 C29 C30 141.82(14) . . . . ?
C35 C38 C29 C28 -142.04(14) . . . . ?
C39 C38 C29 C28 -0.70(15) . . . . ?
C18 C31 C32 C33 2.7(2) . . . . ?
C30 C31 C32 C33 -137.88(14) . . . . ?
C18 C31 C32 C35 139.03(14) . . . . ?
C30 C31 C32 C35 -1.51(19) . . . . ?
C34 C34 C33 C32 138.56(11) 7_565 . . . ?
C17 C34 C33 C32 0.4(2) . . . . ?
C34 C34 C33 C37 0.21(17) 7_565 . . . ?
C17 C34 C33 C37 -137.99(15) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C35 C32 C33 C34 -141.47(14) . . . . ?
C31 C32 C33 C37 141.87(14) . . . . ?
C35 C32 C33 C37 0.82(16) . . . . ?
C21 C24 C27 C28 -0.3(2) . . . . ?
C22 C24 C27 C28 -142.42(14) . . . . ?
C21 C24 C27 C26 142.14(13) . . . . ?
C22 C24 C27 C26 0.04(16) . . . . ?
C28 C27 C26 C44 -0.1(2) . . . . ?
C24 C27 C26 C44 -142.66(14) . . . . ?
C28 C27 C26 C25 142.54(14) . . . . ?
C24 C27 C26 C25 -0.01(16) . . . . ?
C25 C25 C26 C44 0.14(18) 7_565 . . . ?
C22 C25 C26 C44 142.59(14) . . . . ?
C25 C25 C26 C27 -142.47(9) 7_565 . . . ?
C22 C25 C26 C27 -0.02(16) . . . . ?
C27 C26 C44 C43 0.0(2) . . . . ?
C25 C26 C44 C43 -138.00(15) . . . . ?
C27 C26 C44 C44 137.87(11) . . . 7_565 ?
C25 C26 C44 C44 -0.14(18) . . . 7_565 ?
C38 C29 C30 C21 -138.63(14) . . . . ?
C28 C29 C30 C21 -0.3(2) . . . . ?
C38 C29 C30 C31 0.0(2) . . . . ?
C28 C29 C30 C31 138.34(14) . . . . ?
C24 C21 C30 C29 -0.4(2) . . . . ?
C19 C21 C30 C29 143.37(13) . . . . ?
C24 C21 C30 C31 -143.78(13) . . . . ?
C19 C21 C30 C31 0.01(15) . . . . ?
C32 C31 C30 C29 0.5(2) . . . . ?
C18 C31 C30 C29 -144.58(13) . . . . ?
C32 C31 C30 C21 143.51(13) . . . . ?
C18 C31 C30 C21 -1.56(15) . . . . ?
C37 C36 C41 C40 138.41(14) . . . . ?
C35 C36 C41 C40 0.3(2) . . . . ?
C37 C36 C41 C41 0.18(17) . . . 7_565 ?
C35 C36 C41 C41 -137.94(10) . . . 7_565 ?
C39 C40 C41 C36 -0.2(2) . . . . ?
C46 C40 C41 C36 -142.48(15) . . . . ?
C39 C40 C41 C41 142.53(11) . . . 7_565 ?
C46 C40 C41 C41 0.21(13) . . . 7_565 ?
C26 C27 C28 C42 0.0(2) . . . . ?
C24 C27 C28 C42 138.13(15) . . . . ?
C26 C27 C28 C29 -138.54(15) . . . . ?
C24 C27 C28 C29 -0.4(2) . . . . ?
C43 C42 C28 C27 0.2(2) . . . . ?
C39 C42 C28 C27 -142.86(14) . . . . ?
C43 C42 C28 C29 143.18(14) . . . . ?
C39 C42 C28 C29 0.14(15) . . . . ?
C30 C29 C28 C27 0.8(2) . . . . ?
C38 C29 C28 C27 143.37(13) . . . . ?
C30 C29 C28 C42 -142.27(13) . . . . ?
C38 C29 C28 C42 0.35(15) . . . . ?
C28 C42 C43 C44 -0.3(2) . . . . ?
C39 C42 C43 C44 138.11(15) . . . . ?
C28 C42 C43 C45 -138.03(16) . . . . ?
C39 C42 C43 C45 0.3(2) . . . . ?
C26 C44 C43 C42 0.2(2) . . . . ?
C44 C44 C43 C42 -142.03(12) 7_565 . . . ?
C26 C44 C43 C45 142.39(16) . . . . ?
C44 C44 C43 C45 0.17(14) 7_565 . . . ?
C46 C45 C43 C42 0.1(3) . . . . ?
C43 C45 C43 C42 141.95(13) 7_565 . . . ?
C46 C45 C43 C44 -142.10(17) . . . . ?
C43 C45 C43 C44 -0.3(2) 7_565 . . . ?
C4 C5 C6 C7 1.6(2) . . . . ?
C8 C7 C6 C5 -2.5(2) . . . . ?
C29 C38 C35 C32 -1.5(2) . . . . ?
C39 C38 C35 C32 -137.98(14) . . . . ?
C29 C38 C35 C36 137.79(14) . . . . ?
C39 C38 C35 C36 1.3(2) . . . . ?
C31 C32 C35 C38 2.1(2) . . . . ?
C33 C32 C35 C38 142.57(14) . . . . ?
C31 C32 C35 C36 -141.35(13) . . . . ?
C33 C32 C35 C36 -0.84(16) . . . . ?
C41 C36 C35 C38 -0.9(2) . . . . ?
C37 C36 C35 C38 -143.43(14) . . . . ?
C41 C36 C35 C32 143.10(14) . . . . ?
C37 C36 C35 C32 0.55(16) . . . . ?
C41 C36 C37 C37 -0.19(17) . . . 7_565 ?
C35 C36 C37 C37 142.54(9) . . . 7_565 ?
C41 C36 C37 C33 -142.77(14) . . . . ?
C35 C36 C37 C33 -0.05(16) . . . . ?
C34 C33 C37 C37 -0.21(17) . . . 7_565 ?
C32 C33 C37 C37 -143.00(9) . . . 7_565 ?
C34 C33 C37 C36 142.32(14) . . . . ?
C32 C33 C37 C36 -0.47(16) . . . . ?
C5 C4 C9 C11 -40.6(2) . . . . ?
C3 C4 C9 C11 144.65(15) . . . . ?
C5 C4 C9 C10 82.55(18) . . . . ?
C3 C4 C9 C10 -92.22(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 986386'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_180k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.5461(8)
_cell_length_b                   18.2325(6)
_cell_length_c                   15.0393(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5085.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17632
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.23
_reflns_number_total             6285
_reflns_number_gt                4527
_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)+(0.0471P)²+1.8629P] 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         6285
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.30326(6) 0.19060(6) 0.67270(8) 0.0218(2) Uani 1 1 d . . .
C1 C 0.27052(10) 0.2500 0.63664(13) 0.0192(4) Uani 1 2 d S . .
C15 C 0.20930(10) 0.2500 0.56811(13) 0.0194(4) Uani 1 2 d S . .
C20 C 0.21515(7) 0.18495(7) 0.50142(9) 0.0221(3) Uani 1 1 d . . .
C3 C 0.28101(7) 0.11415(7) 0.66554(10) 0.0232(3) Uani 1 1 d . . .
C8 C 0.31557(8) 0.06976(7) 0.60290(10) 0.0258(3) Uani 1 1 d . . .
C16 C 0.13482(10) 0.2500 0.61141(13) 0.0219(4) Uani 1 2 d S . .
C4 C 0.22819(8) 0.08970(8) 0.72497(10) 0.0287(3) Uani 1 1 d . . .
C23 C 0.24107(7) 0.21037(8) 0.41672(10) 0.0257(3) Uani 1 1 d . . .
C45 C -0.02084(12) 0.2500 0.17422(14) 0.0310(5) Uani 1 2 d S . .
C40 C -0.09988(8) 0.18572(8) 0.28041(11) 0.0301(3) Uani 1 1 d . . .
C18 C 0.10589(8) 0.12317(7) 0.56111(10) 0.0269(3) Uani 1 1 d . . .
C17 C 0.08935(7) 0.18698(8) 0.60827(10) 0.0254(3) Uani 1 1 d . . .
C46 C -0.08168(11) 0.2500 0.22821(14) 0.0280(4) Uani 1 2 d S . .
C2 C 0.35723(8) 0.21310(7) 0.72982(10) 0.0260(3) Uani 1 1 d . . .
H2 H 0.3879 0.1829 0.7623 0.031 Uiso 1 1 calc R . .
C7 C 0.29153(9) -0.00267(8) 0.59779(11) 0.0339(4) Uani 1 1 d . . .
H7 H 0.3128 -0.0346 0.5573 0.041 Uiso 1 1 calc R . .
C22 C 0.22624(8) 0.17209(9) 0.33805(11) 0.0315(3) Uani 1 1 d . . .
C21 C 0.15246(8) 0.08566(7) 0.42259(11) 0.0306(3) Uani 1 1 d . . .
C42 C 0.00827(9) 0.12411(8) 0.22135(11) 0.0336(4) Uani 1 1 d . . .
C19 C 0.16915(8) 0.12532(7) 0.50361(10) 0.0259(3) Uani 1 1 d . . .
C39 C -0.05561(8) 0.12389(8) 0.27745(11) 0.0327(4) Uani 1 1 d . . .
C34 C 0.01405(8) 0.21087(9) 0.61380(10) 0.0301(3) Uani 1 1 d . . .
C25 C 0.20981(8) 0.21213(9) 0.25675(10) 0.0348(4) Uani 1 1 d . . .
C5 C 0.20598(9) 0.01705(8) 0.71537(12) 0.0364(4) Uani 1 1 d . . .
H5 H 0.1700 -0.0014 0.7522 0.044 Uiso 1 1 calc R . .
C38 C -0.03914(9) 0.08367(8) 0.35835(12) 0.0349(4) Uani 1 1 d . . .
C12 C 0.37618(8) 0.09755(8) 0.54457(11) 0.0323(3) Uani 1 1 d . . .
H12 H 0.3713 0.1509 0.5398 0.039 Uiso 1 1 calc R . .
C31 C 0.04992(9) 0.08518(8) 0.51346(11) 0.0325(4) Uani 1 1 d . . .
C24 C 0.18077(8) 0.10838(8) 0.34158(11) 0.0330(4) Uani 1 1 d . . .
C29 C 0.03524(9) 0.05994(7) 0.35285(12) 0.0359(4) Uani 1 1 d . . .
C32 C -0.02225(8) 0.10742(8) 0.51863(11) 0.0347(4) Uani 1 1 d . . .
C33 C -0.03988(8) 0.17172(9) 0.56955(11) 0.0341(4) Uani 1 1 d . . .
C27 C 0.13566(9) 0.10806(9) 0.26267(11) 0.0369(4) Uani 1 1 d . . .
C36 C -0.11265(8) 0.17199(9) 0.44247(11) 0.0342(4) Uani 1 1 d . . .
C26 C 0.15348(9) 0.17227(10) 0.21000(11) 0.0368(4) Uani 1 1 d . . .
C44 C 0.09953(9) 0.21019(10) 0.16497(10) 0.0360(4) Uani 1 1 d . . .
C30 C 0.07876(9) 0.06078(7) 0.42876(12) 0.0339(4) Uani 1 1 d . . .
C41 C -0.12888(8) 0.21020(9) 0.36505(11) 0.0316(3) Uani 1 1 d . . .
C28 C 0.06462(9) 0.08450(8) 0.26851(12) 0.0364(4) Uani 1 1 d . . .
C43 C 0.02528(9) 0.18545(9) 0.17105(10) 0.0333(3) Uani 1 1 d . . .
C6 C 0.23657(9) -0.02770(8) 0.65211(12) 0.0391(4) Uani 1 1 d . . .
H6 H 0.2200 -0.0756 0.6458 0.047 Uiso 1 1 calc R . .
C35 C -0.06657(8) 0.10743(8) 0.43941(12) 0.0353(4) Uani 1 1 d . . .
C37 C -0.09616(8) 0.21200(9) 0.52340(11) 0.0344(4) Uani 1 1 d . . .
C9 C 0.19989(10) 0.13676(10) 0.80051(12) 0.0428(4) Uani 1 1 d . . .
H9 H 0.2071 0.1883 0.7841 0.051 Uiso 1 1 calc R . .
C13 C 0.44932(10) 0.08128(13) 0.58726(15) 0.0562(5) Uani 1 1 d . . .
H13A H 0.4517 0.1043 0.6446 0.084 Uiso 1 1 calc R . .
H13B H 0.4871 0.1001 0.5500 0.084 Uiso 1 1 calc R . .
H13C H 0.4550 0.0292 0.5939 0.084 Uiso 1 1 calc R . .
C14 C 0.37373(10) 0.06577(10) 0.45073(12) 0.0453(4) Uani 1 1 d . . .
H14A H 0.3856 0.0146 0.4527 0.068 Uiso 1 1 calc R . .
H14B H 0.4079 0.0910 0.4138 0.068 Uiso 1 1 calc R . .
H14C H 0.3262 0.0717 0.4266 0.068 Uiso 1 1 calc R . .
C10 C 0.24473(12) 0.12148(14) 0.88442(13) 0.0630(6) Uani 1 1 d . . .
H10A H 0.2385 0.0712 0.9019 0.094 Uiso 1 1 calc R . .
H10B H 0.2289 0.1531 0.9316 0.094 Uiso 1 1 calc R . .
H10C H 0.2947 0.1306 0.8721 0.094 Uiso 1 1 calc R . .
C11 C 0.12010(11) 0.12603(13) 0.82119(14) 0.0592(6) Uani 1 1 d . . .
H11A H 0.0922 0.1348 0.7685 0.089 Uiso 1 1 calc R . .
H11B H 0.1057 0.1599 0.8668 0.089 Uiso 1 1 calc R . .
H11C H 0.1122 0.0767 0.8413 0.089 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 C1 1.3548(15) . ?
N1 C2 1.3813(18) . ?
N1 C3 1.4577(16) . ?
C1 N1 1.3548(15) 7_565 ?
C1 C15 1.534(3) . ?
C15 C16 1.527(3) . ?
C15 C20 1.5570(18) 7_565 ?
C15 C20 1.5570(18) . ?
C20 C19 1.3823(19) . ?
C20 C23 1.438(2) . ?
C3 C8 1.398(2) . ?
C3 C4 1.399(2) . ?
C8 C7 1.396(2) . ?
C8 C12 1.513(2) . ?
C16 C17 1.4261(17) 7_565 ?
C16 C17 1.4261(17) . ?
C4 C5 1.395(2) . ?
C4 C9 1.517(2) . ?
C23 C22 1.401(2) . ?
C23 C23 1.445(3) 7_565 ?
C45 C46 1.390(3) . ?
C45 C43 1.456(2) 7_565 ?
C45 C43 1.456(2) . ?
C40 C39 1.395(2) . ?
C40 C46 1.450(2) . ?
C40 C41 1.452(2) . ?
C18 C17 1.397(2) . ?
C18 C31 1.439(2) . ?
C18 C19 1.458(2) . ?
C17 C34 1.465(2) . ?
C46 C40 1.450(2) 7_565 ?
C2 C2 1.346(3) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.384(2) . ?
C7 H7 0.9300 . ?
C22 C24 1.436(2) . ?
C22 C25 1.456(2) . ?
C21 C24 1.390(2) . ?
C21 C30 1.443(2) . ?
C21 C19 1.450(2) . ?
C42 C43 1.387(2) . ?
C42 C39 1.454(2) . ?
C42 C28 1.455(2) . ?
C39 C38 1.453(2) . ?
C34 C33 1.397(2) . ?
C34 C34 1.427(3) 7_565 ?
C25 C25 1.381(3) 7_565 ?
C25 C26 1.454(2) . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C38 C35 1.390(3) . ?
C38 C29 1.448(2) . ?
C12 C14 1.526(2) . ?
C12 C13 1.530(2) . ?
C12 H12 0.9800 . ?
C31 C32 1.401(2) . ?
C31 C30 1.451(2) . ?
C24 C27 1.452(2) . ?
C29 C30 1.398(2) . ?
C29 C28 1.451(3) . ?
C32 C33 1.438(2) . ?
C32 C35 1.448(2) . ?
C33 C37 1.453(2) . ?
C27 C28 1.389(2) . ?
C27 C26 1.452(3) . ?
C36 C41 1.390(2) . ?
C36 C37 1.452(2) . ?
C36 C35 1.455(2) . ?
C26 C44 1.392(2) . ?
C44 C44 1.452(4) 7_565 ?
C44 C43 1.452(2) . ?
C41 C41 1.451(3) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.386(3) 7_565 ?
C9 C11 1.525(3) . ?
C9 C10 1.537(3) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.65(11) . . ?
C1 N1 C3 127.45(12) . . ?
C2 N1 C3 122.34(11) . . ?
N1 C1 N1 106.13(16) . 7_565 ?
N1 C1 C15 126.93(8) . . ?
N1 C1 C15 126.93(8) 7_565 . ?
C16 C15 C1 112.52(15) . . ?
C16 C15 C20 109.74(11) . 7_565 ?
C1 C15 C20 112.42(10) . 7_565 ?
C16 C15 C20 109.74(11) . . ?
C1 C15 C20 112.42(10) . . ?
C20 C15 C20 99.23(15) 7_565 . ?
C19 C20 C23 118.73(13) . . ?
C19 C20 C15 122.74(13) . . ?
C23 C20 C15 110.39(12) . . ?
C8 C3 C4 124.56(13) . . ?
C8 C3 N1 118.27(12) . . ?
C4 C3 N1 117.11(13) . . ?
C7 C8 C3 116.00(14) . . ?
C7 C8 C12 121.47(14) . . ?
C3 C8 C12 122.52(12) . . ?
C17 C16 C17 107.35(16) 7_565 . ?
C17 C16 C15 121.38(10) 7_565 . ?
C17 C16 C15 121.38(10) . . ?
C5 C4 C3 116.32(15) . . ?
C5 C4 C9 120.82(14) . . ?
C3 C4 C9 122.71(13) . . ?
C22 C23 C20 121.46(14) . . ?
C22 C23 C23 119.88(9) . 7_565 ?
C20 C23 C23 108.79(8) . 7_565 ?
C46 C45 C43 119.74(12) . 7_565 ?
C46 C45 C43 119.74(12) . . ?
C43 C45 C43 107.89(19) 7_565 . ?
C39 C40 C46 119.92(15) . . ?
C39 C40 C41 119.61(14) . . ?
C46 C40 C41 108.20(14) . . ?
C17 C18 C31 119.70(14) . . ?
C17 C18 C19 117.10(12) . . ?
C31 C18 C19 107.34(13) . . ?
C18 C17 C16 123.92(13) . . ?
C18 C17 C34 119.07(13) . . ?
C16 C17 C34 108.80(13) . . ?
C45 C46 C40 120.33(11) . 7_565 ?
C45 C46 C40 120.33(11) . . ?
C40 C46 C40 107.81(19) 7_565 . ?
C2 C2 N1 107.28(7) 7_565 . ?
C2 C2 H2 126.4 7_565 . ?
N1 C2 H2 126.4 . . ?
C6 C7 C8 120.98(15) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C23 C22 C24 119.14(15) . . ?
C23 C22 C25 120.03(14) . . ?
C24 C22 C25 108.27(13) . . ?
C24 C21 C30 120.52(14) . . ?
C24 C21 C19 120.48(14) . . ?
C30 C21 C19 107.75(14) . . ?
C43 C42 C39 120.27(14) . . ?
C43 C42 C28 120.19(15) . . ?
C39 C42 C28 107.51(15) . . ?
C20 C19 C21 120.26(14) . . ?
C20 C19 C18 122.13(13) . . ?
C21 C19 C18 108.24(12) . . ?
C40 C39 C38 120.32(15) . . ?
C40 C39 C42 119.70(14) . . ?
C38 C39 C42 108.42(14) . . ?
C33 C34 C34 120.72(9) . 7_565 ?
C33 C34 C17 120.22(15) . . ?
C34 C34 C17 107.30(8) 7_565 . ?
C25 C25 C26 120.00(9) 7_565 . ?
C25 C25 C22 120.09(9) 7_565 . ?
C26 C25 C22 107.80(15) . . ?
C6 C5 C4 120.87(15) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C35 C38 C29 119.46(15) . . ?
C35 C38 C39 120.01(14) . . ?
C29 C38 C39 107.65(15) . . ?
C8 C12 C14 112.76(13) . . ?
C8 C12 C13 110.51(14) . . ?
C14 C12 C13 109.92(14) . . ?
C8 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C32 C31 C18 121.49(15) . . ?
C32 C31 C30 119.31(14) . . ?
C18 C31 C30 108.59(14) . . ?
C21 C24 C22 119.68(14) . . ?
C21 C24 C27 119.85(15) . . ?
C22 C24 C27 108.14(15) . . ?
C30 C29 C38 119.99(16) . . ?
C30 C29 C28 119.58(15) . . ?
C38 C29 C28 108.38(14) . . ?
C31 C32 C33 118.87(14) . . ?
C31 C32 C35 119.79(16) . . ?
C33 C32 C35 108.01(14) . . ?
C34 C33 C32 120.49(14) . . ?
C34 C33 C37 118.91(15) . . ?
C32 C33 C37 108.73(14) . . ?
C28 C27 C24 119.75(16) . . ?
C28 C27 C26 120.00(15) . . ?
C24 C27 C26 108.16(14) . . ?
C41 C36 C37 119.75(15) . . ?
C41 C36 C35 120.41(16) . . ?
C37 C36 C35 108.02(14) . . ?
C44 C26 C27 120.15(15) . . ?
C44 C26 C25 120.22(16) . . ?
C27 C26 C25 107.63(14) . . ?
C26 C44 C44 119.78(10) . 7_565 ?
C26 C44 C43 119.79(16) . . ?
C44 C44 C43 108.10(9) 7_565 . ?
C29 C30 C21 119.84(16) . . ?
C29 C30 C31 120.48(15) . . ?
C21 C30 C31 108.00(13) . . ?
C36 C41 C41 120.08(10) . 7_565 ?
C36 C41 C40 120.01(15) . . ?
C41 C41 C40 107.89(9) 7_565 . ?
C27 C28 C29 120.46(15) . . ?
C27 C28 C42 119.81(16) . . ?
C29 C28 C42 108.03(15) . . ?
C42 C43 C44 120.05(15) . . ?
C42 C43 C45 120.04(15) . . ?
C44 C43 C45 107.95(15) . . ?
C5 C6 C7 121.10(14) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C38 C35 C32 120.93(15) . . ?
C38 C35 C36 119.64(15) . . ?
C32 C35 C36 107.90(15) . . ?
C37 C37 C36 120.17(9) 7_565 . ?
C37 C37 C33 120.36(9) 7_565 . ?
C36 C37 C33 107.33(15) . . ?
C4 C9 C11 114.57(17) . . ?
C4 C9 C10 108.98(16) . . ?
C11 C9 C10 109.54(15) . . ?
C4 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -1.1(2) . . . 7_565 ?
C3 N1 C1 N1 170.32(9) . . . 7_565 ?
C2 N1 C1 C15 178.27(16) . . . . ?
C3 N1 C1 C15 -10.3(3) . . . . ?
N1 C1 C15 C16 90.35(17) . . . . ?
N1 C1 C15 C16 -90.35(17) 7_565 . . . ?
N1 C1 C15 C20 -145.14(15) . . . 7_565 ?
N1 C1 C15 C20 34.2(2) 7_565 . . 7_565 ?
N1 C1 C15 C20 -34.2(2) . . . . ?
N1 C1 C15 C20 145.14(15) 7_565 . . . ?
C16 C15 C20 C19 -18.47(18) . . . . ?
C1 C15 C20 C19 107.56(15) . . . . ?
C20 C15 C20 C19 -133.42(11) 7_565 . . . ?
C16 C15 C20 C23 129.60(12) . . . . ?
C1 C15 C20 C23 -104.36(14) . . . . ?
C20 C15 C20 C23 14.65(17) 7_565 . . . ?
C1 N1 C3 C8 99.10(18) . . . . ?
C2 N1 C3 C8 -90.42(17) . . . . ?
C1 N1 C3 C4 -83.45(19) . . . . ?
C2 N1 C3 C4 87.02(16) . . . . ?
C4 C3 C8 C7 3.7(2) . . . . ?
N1 C3 C8 C7 -179.07(12) . . . . ?
C4 C3 C8 C12 -175.50(14) . . . . ?
N1 C3 C8 C12 1.7(2) . . . . ?
C1 C15 C16 C17 109.31(15) . . . 7_565 ?
C20 C15 C16 C17 -16.7(2) 7_565 . . 7_565 ?
C20 C15 C16 C17 -124.71(14) . . . 7_565 ?
C1 C15 C16 C17 -109.31(15) . . . . ?
C20 C15 C16 C17 124.71(14) 7_565 . . . ?
C20 C15 C16 C17 16.7(2) . . . . ?
C8 C3 C4 C5 -4.6(2) . . . . ?
N1 C3 C4 C5 178.09(12) . . . . ?
C8 C3 C4 C9 170.91(14) . . . . ?
N1 C3 C4 C9 -6.4(2) . . . . ?
C19 C20 C23 C22 -6.06(19) . . . . ?
C15 C20 C23 C22 -155.57(13) . . . . ?
C19 C20 C23 C23 139.55(10) . . . 7_565 ?
C15 C20 C23 C23 -9.97(12) . . . 7_565 ?
C31 C18 C17 C16 -140.28(16) . . . . ?
C19 C18 C17 C16 -7.7(2) . . . . ?
C31 C18 C17 C34 4.6(2) . . . . ?
C19 C18 C17 C34 137.24(14) . . . . ?
C17 C16 C17 C18 141.25(12) 7_565 . . . ?
C15 C16 C17 C18 -4.8(2) . . . . ?
C17 C16 C17 C34 -6.7(2) 7_565 . . . ?
C15 C16 C17 C34 -152.75(15) . . . . ?
C43 C45 C46 C40 0.8(3) 7_565 . . 7_565 ?
C43 C45 C46 C40 138.03(15) . . . 7_565 ?
C43 C45 C46 C40 -138.03(15) 7_565 . . . ?
C43 C45 C46 C40 -0.8(3) . . . . ?
C39 C40 C46 C45 0.9(2) . . . . ?
C41 C40 C46 C45 143.01(17) . . . . ?
C39 C40 C46 C40 -142.47(12) . . . 7_565 ?
C41 C40 C46 C40 -0.4(2) . . . 7_565 ?
C1 N1 C2 C2 0.72(13) . . . 7_565 ?
C3 N1 C2 C2 -171.26(10) . . . 7_565 ?
C3 C8 C7 C6 0.1(2) . . . . ?
C12 C8 C7 C6 179.32(14) . . . . ?
C20 C23 C22 C24 3.5(2) . . . . ?
C23 C23 C22 C24 -138.37(10) 7_565 . . . ?
C20 C23 C22 C25 141.01(14) . . . . ?
C23 C23 C22 C25 -0.91(16) 7_565 . . . ?
C23 C20 C19 C21 5.12(18) . . . . ?
C15 C20 C19 C21 150.70(13) . . . . ?
C23 C20 C19 C18 -137.48(14) . . . . ?
C15 C20 C19 C18 8.1(2) . . . . ?
C24 C21 C19 C20 -1.9(2) . . . . ?
C30 C21 C19 C20 -145.70(13) . . . . ?
C24 C21 C19 C18 145.32(13) . . . . ?
C30 C21 C19 C18 1.51(15) . . . . ?
C17 C18 C19 C20 6.0(2) . . . . ?
C31 C18 C19 C20 143.92(13) . . . . ?
C17 C18 C19 C21 -140.51(13) . . . . ?
C31 C18 C19 C21 -2.55(15) . . . . ?
C46 C40 C39 C38 138.49(16) . . . . ?
C41 C40 C39 C38 0.6(2) . . . . ?
C46 C40 C39 C42 -0.5(2) . . . . ?
C41 C40 C39 C42 -138.38(15) . . . . ?
C43 C42 C39 C40 0.1(2) . . . . ?
C28 C42 C39 C40 142.72(14) . . . . ?
C43 C42 C39 C38 -143.27(14) . . . . ?
C28 C42 C39 C38 -0.65(16) . . . . ?
C18 C17 C34 C33 -2.4(2) . . . . ?
C16 C17 C34 C33 147.32(15) . . . . ?
C18 C17 C34 C34 -145.59(11) . . . 7_565 ?
C16 C17 C34 C34 4.14(14) . . . 7_565 ?
C23 C22 C25 C25 0.92(16) . . . 7_565 ?
C24 C22 C25 C25 142.46(9) . . . 7_565 ?
C23 C22 C25 C26 -141.55(14) . . . . ?
C24 C22 C25 C26 0.00(16) . . . . ?
C3 C4 C5 C6 1.8(2) . . . . ?
C9 C4 C5 C6 -173.85(15) . . . . ?
C40 C39 C38 C35 -1.0(2) . . . . ?
C42 C39 C38 C35 142.06(14) . . . . ?
C40 C39 C38 C29 -142.28(14) . . . . ?
C42 C39 C38 C29 0.82(16) . . . . ?
C7 C8 C12 C14 37.8(2) . . . . ?
C3 C8 C12 C14 -143.07(14) . . . . ?
C7 C8 C12 C13 -85.68(18) . . . . ?
C3 C8 C12 C13 93.46(17) . . . . ?
C17 C18 C31 C32 -5.0(2) . . . . ?
C19 C18 C31 C32 -141.66(14) . . . . ?
C17 C18 C31 C30 139.29(14) . . . . ?
C19 C18 C31 C30 2.61(15) . . . . ?
C30 C21 C24 C22 138.58(14) . . . . ?
C19 C21 C24 C22 -0.7(2) . . . . ?
C30 C21 C24 C27 0.8(2) . . . . ?
C19 C21 C24 C27 -138.42(14) . . . . ?
C23 C22 C24 C21 -0.2(2) . . . . ?
C25 C22 C24 C21 -142.11(14) . . . . ?
C23 C22 C24 C27 141.97(14) . . . . ?
C25 C22 C24 C27 0.03(16) . . . . ?
C35 C38 C29 C30 0.2(2) . . . . ?
C39 C38 C29 C30 141.73(14) . . . . ?
C35 C38 C29 C28 -142.17(14) . . . . ?
C39 C38 C29 C28 -0.68(15) . . . . ?
C18 C31 C32 C33 2.9(2) . . . . ?
C30 C31 C32 C33 -137.70(15) . . . . ?
C18 C31 C32 C35 139.17(15) . . . . ?
C30 C31 C32 C35 -1.4(2) . . . . ?
C34 C34 C33 C32 138.65(11) 7_565 . . . ?
C17 C34 C33 C32 0.4(2) . . . . ?
C34 C34 C33 C37 -0.01(17) 7_565 . . . ?
C17 C34 C33 C37 -138.28(15) . . . . ?
C31 C32 C33 C34 -0.6(2) . . . . ?
C35 C32 C33 C34 -141.51(14) . . . . ?
C31 C32 C33 C37 141.75(14) . . . . ?
C35 C32 C33 C37 0.86(16) . . . . ?
C21 C24 C27 C28 -0.5(2) . . . . ?
C22 C24 C27 C28 -142.56(14) . . . . ?
C21 C24 C27 C26 142.03(14) . . . . ?
C22 C24 C27 C26 -0.04(16) . . . . ?
C28 C27 C26 C44 -0.2(2) . . . . ?
C24 C27 C26 C44 -142.66(14) . . . . ?
C28 C27 C26 C25 142.45(14) . . . . ?
C24 C27 C26 C25 0.04(16) . . . . ?
C25 C25 C26 C44 0.14(18) 7_565 . . . ?
C22 C25 C26 C44 142.64(15) . . . . ?
C25 C25 C26 C27 -142.52(9) 7_565 . . . ?
C22 C25 C26 C27 -0.02(16) . . . . ?
C27 C26 C44 C44 137.91(11) . . . 7_565 ?
C25 C26 C44 C44 -0.14(18) . . . 7_565 ?
C27 C26 C44 C43 0.2(2) . . . . ?
C25 C26 C44 C43 -137.87(16) . . . . ?
C38 C29 C30 C21 -138.57(15) . . . . ?
C28 C29 C30 C21 -0.3(2) . . . . ?
C38 C29 C30 C31 0.1(2) . . . . ?
C28 C29 C30 C31 138.39(15) . . . . ?
C24 C21 C30 C29 -0.4(2) . . . . ?
C19 C21 C30 C29 143.36(13) . . . . ?
C24 C21 C30 C31 -143.69(13) . . . . ?
C19 C21 C30 C31 0.11(15) . . . . ?
C32 C31 C30 C29 0.5(2) . . . . ?
C18 C31 C30 C29 -144.68(14) . . . . ?
C32 C31 C30 C21 143.47(13) . . . . ?
C18 C31 C30 C21 -1.71(15) . . . . ?
C37 C36 C41 C41 0.39(17) . . . 7_565 ?
C35 C36 C41 C41 -138.06(11) . . . 7_565 ?
C37 C36 C41 C40 138.52(15) . . . . ?
C35 C36 C41 C40 0.1(2) . . . . ?
C39 C40 C41 C36 -0.2(2) . . . . ?
C46 C40 C41 C36 -142.41(15) . . . . ?
C39 C40 C41 C41 142.47(11) . . . 7_565 ?
C46 C40 C41 C41 0.22(13) . . . 7_565 ?
C24 C27 C28 C29 -0.2(2) . . . . ?
C26 C27 C28 C29 -138.35(15) . . . . ?
C24 C27 C28 C42 138.44(15) . . . . ?
C26 C27 C28 C42 0.3(2) . . . . ?
C30 C29 C28 C27 0.6(2) . . . . ?
C38 C29 C28 C27 143.22(14) . . . . ?
C30 C29 C28 C42 -142.32(14) . . . . ?
C38 C29 C28 C42 0.27(16) . . . . ?
C43 C42 C28 C27 -0.3(2) . . . . ?
C39 C42 C28 C27 -143.00(14) . . . . ?
C43 C42 C28 C29 142.89(14) . . . . ?
C39 C42 C28 C29 0.23(16) . . . . ?
C39 C42 C43 C44 138.22(15) . . . . ?
C28 C42 C43 C44 0.3(2) . . . . ?
C39 C42 C43 C45 0.0(2) . . . . ?
C28 C42 C43 C45 -137.96(16) . . . . ?
C26 C44 C43 C42 -0.2(2) . . . . ?
C44 C44 C43 C42 -142.31(12) 7_565 . . . ?
C26 C44 C43 C45 142.49(16) . . . . ?
C44 C44 C43 C45 0.38(14) 7_565 . . . ?
C46 C45 C43 C42 0.4(3) . . . . ?
C43 C45 C43 C42 142.08(13) 7_565 . . . ?
C46 C45 C43 C44 -142.32(17) . . . . ?
C43 C45 C43 C44 -0.6(2) 7_565 . . . ?
C4 C5 C6 C7 1.8(2) . . . . ?
C8 C7 C6 C5 -2.8(2) . . . . ?
C29 C38 C35 C32 -1.2(2) . . . . ?
C39 C38 C35 C32 -137.95(15) . . . . ?
C29 C38 C35 C36 137.68(14) . . . . ?
C39 C38 C35 C36 0.9(2) . . . . ?
C31 C32 C35 C38 1.8(2) . . . . ?
C33 C32 C35 C38 142.28(14) . . . . ?
C31 C32 C35 C36 -141.27(14) . . . . ?
C33 C32 C35 C36 -0.81(16) . . . . ?
C41 C36 C35 C38 -0.5(2) . . . . ?
C37 C36 C35 C38 -143.20(14) . . . . ?
C41 C36 C35 C32 143.18(14) . . . . ?
C37 C36 C35 C32 0.45(16) . . . . ?
C41 C36 C37 C37 -0.40(17) . . . 7_565 ?
C35 C36 C37 C37 142.63(9) . . . 7_565 ?
C41 C36 C37 C33 -142.94(14) . . . . ?
C35 C36 C37 C33 0.08(16) . . . . ?
C34 C33 C37 C37 0.01(17) . . . 7_565 ?
C32 C33 C37 C37 -143.04(9) . . . 7_565 ?
C34 C33 C37 C36 142.47(14) . . . . ?
C32 C33 C37 C36 -0.58(16) . . . . ?
C5 C4 C9 C11 -39.8(2) . . . . ?
C3 C4 C9 C11 144.90(15) . . . . ?
C5 C4 C9 C10 83.36(19) . . . . ?
C3 C4 C9 C10 -91.99(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 986387'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_230k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.5990(7)
_cell_length_b                   18.2650(6)
_cell_length_c                   15.0367(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5108.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      230(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17736
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.22
_reflns_number_total             6309
_reflns_number_gt                4208
_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)+(0.0395P)²+1.8587P] 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         6309
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
N1 N 0.30245(6) 0.19074(6) 0.67305(8) 0.0263(3) Uani 1 1 d . . .
C1 C 0.26987(10) 0.2500 0.63714(13) 0.0234(4) Uani 1 2 d S . .
C15 C 0.20865(10) 0.2500 0.56858(13) 0.0234(4) Uani 1 2 d S . .
C20 C 0.21449(7) 0.18513(7) 0.50192(10) 0.0287(3) Uani 1 1 d . . .
C3 C 0.28067(8) 0.11435(7) 0.66560(10) 0.0280(3) Uani 1 1 d . . .
C8 C 0.31554(8) 0.07034(8) 0.60326(11) 0.0316(3) Uani 1 1 d . . .
C16 C 0.13431(11) 0.2500 0.61169(14) 0.0284(4) Uani 1 2 d S . .
C4 C 0.22795(8) 0.08957(8) 0.72468(11) 0.0358(4) Uani 1 1 d . . .
C23 C 0.24055(8) 0.21050(9) 0.41734(11) 0.0343(3) Uani 1 1 d . . .
C45 C -0.02051(13) 0.2500 0.17447(16) 0.0397(5) Uani 1 2 d S . .
C40 C -0.09930(8) 0.18593(9) 0.28045(12) 0.0384(4) Uani 1 1 d . . .
C18 C 0.10560(9) 0.12378(8) 0.56161(11) 0.0363(4) Uani 1 1 d . . .
C17 C 0.08899(8) 0.18710(9) 0.60847(10) 0.0341(4) Uani 1 1 d . . .
C46 C -0.08122(12) 0.2500 0.22853(16) 0.0352(5) Uani 1 2 d S . .
C2 C 0.35627(8) 0.21326(8) 0.73011(10) 0.0319(3) Uani 1 1 d . . .
H2 H 0.3869 0.1831 0.7625 0.038 Uiso 1 1 calc R . .
C7 C 0.29194(9) -0.00201(8) 0.59778(13) 0.0422(4) Uani 1 1 d . . .
H7 H 0.3134 -0.0337 0.5573 0.051 Uiso 1 1 calc R . .
C22 C 0.22552(8) 0.17214(10) 0.33849(12) 0.0422(4) Uani 1 1 d . . .
C21 C 0.15206(9) 0.08604(8) 0.42326(13) 0.0415(4) Uani 1 1 d . . .
C42 C 0.00841(10) 0.12452(9) 0.22160(12) 0.0449(4) Uani 1 1 d . . .
C19 C 0.16863(8) 0.12557(8) 0.50393(11) 0.0342(4) Uani 1 1 d . . .
C39 C -0.05526(9) 0.12426(9) 0.27764(12) 0.0436(4) Uani 1 1 d . . .
C34 C 0.01387(9) 0.21114(10) 0.61409(11) 0.0404(4) Uani 1 1 d . . .
C25 C 0.20943(9) 0.21196(11) 0.25744(11) 0.0462(4) Uani 1 1 d . . .
C5 C 0.20625(9) 0.01711(9) 0.71495(13) 0.0463(5) Uani 1 1 d . . .
H5 H 0.1704 -0.0015 0.7517 0.056 Uiso 1 1 calc R . .
C38 C -0.03885(10) 0.08414(9) 0.35840(14) 0.0465(5) Uani 1 1 d . . .
C12 C 0.37607(9) 0.09825(9) 0.54539(12) 0.0400(4) Uani 1 1 d . . .
H12 H 0.3712 0.1515 0.5410 0.048 Uiso 1 1 calc R . .
C31 C 0.04969(10) 0.08565(8) 0.51378(13) 0.0438(4) Uani 1 1 d . . .
C24 C 0.18035(9) 0.10870(9) 0.34207(13) 0.0446(4) Uani 1 1 d . . .
C29 C 0.03535(10) 0.06049(8) 0.35283(14) 0.0471(5) Uani 1 1 d . . .
C32 C -0.02188(9) 0.10762(10) 0.51851(13) 0.0469(5) Uani 1 1 d . . .
C33 C -0.03967(9) 0.17210(11) 0.56985(12) 0.0459(5) Uani 1 1 d . . .
C27 C 0.13515(10) 0.10823(10) 0.26311(13) 0.0500(5) Uani 1 1 d . . .
C36 C -0.11222(8) 0.17221(10) 0.44252(13) 0.0453(4) Uani 1 1 d . . .
C26 C 0.15326(10) 0.17259(12) 0.21029(12) 0.0490(5) Uani 1 1 d . . .
C44 C 0.09965(10) 0.21058(11) 0.16529(11) 0.0486(5) Uani 1 1 d . . .
C30 C 0.07855(10) 0.06131(8) 0.42932(13) 0.0451(5) Uani 1 1 d . . .
C41 C -0.12841(8) 0.21030(10) 0.36522(12) 0.0408(4) Uani 1 1 d . . .
C28 C 0.06472(11) 0.08500(9) 0.26880(13) 0.0491(5) Uani 1 1 d . . .
C43 C 0.02544(10) 0.18555(10) 0.17146(12) 0.0448(4) Uani 1 1 d . . .
C6 C 0.23700(10) -0.02730(9) 0.65176(14) 0.0492(5) Uani 1 1 d . . .
H6 H 0.2206 -0.0751 0.6451 0.059 Uiso 1 1 calc R . .
C35 C -0.06598(9) 0.10770(10) 0.43915(14) 0.0470(5) Uani 1 1 d . . .
C37 C -0.09581(8) 0.21218(11) 0.52328(12) 0.0455(4) Uani 1 1 d . . .
C9 C 0.19928(11) 0.13636(11) 0.80019(13) 0.0532(5) Uani 1 1 d . . .
H9 H 0.2059 0.1878 0.7837 0.064 Uiso 1 1 calc R . .
C13 C 0.44876(10) 0.08193(16) 0.58833(17) 0.0731(7) Uani 1 1 d . . .
H13A H 0.4507 0.1043 0.6461 0.110 Uiso 1 1 calc R . .
H13B H 0.4865 0.1013 0.5517 0.110 Uiso 1 1 calc R . .
H13C H 0.4547 0.0299 0.5942 0.110 Uiso 1 1 calc R . .
C14 C 0.37408(11) 0.06711(11) 0.45126(13) 0.0572(5) Uani 1 1 d . . .
H14A H 0.3864 0.0161 0.4528 0.086 Uiso 1 1 calc R . .
H14B H 0.4080 0.0929 0.4146 0.086 Uiso 1 1 calc R . .
H14C H 0.3266 0.0728 0.4271 0.086 Uiso 1 1 calc R . .
C10 C 0.24401(13) 0.12167(16) 0.88418(15) 0.0788(8) Uani 1 1 d . . .
H10A H 0.2390 0.0713 0.9011 0.118 Uiso 1 1 calc R . .
H10B H 0.2273 0.1525 0.9316 0.118 Uiso 1 1 calc R . .
H10C H 0.2937 0.1321 0.8723 0.118 Uiso 1 1 calc R . .
C11 C 0.11972(12) 0.12474(15) 0.82076(16) 0.0754(7) Uani 1 1 d . . .
H11A H 0.0919 0.1332 0.7680 0.113 Uiso 1 1 calc R . .
H11B H 0.1050 0.1583 0.8664 0.113 Uiso 1 1 calc R . .
H11C H 0.1123 0.0754 0.8408 0.113 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 C1 1.3528(16) . ?
N1 C2 1.3811(18) . ?
N1 C3 1.4572(17) . ?
C1 N1 1.3529(16) 7_565 ?
C1 C15 1.536(3) . ?
C15 C16 1.527(3) . ?
C15 C20 1.5557(19) . ?
C15 C20 1.5558(19) 7_565 ?
C20 C19 1.383(2) . ?
C20 C23 1.438(2) . ?
C3 C8 1.395(2) . ?
C3 C4 1.398(2) . ?
C8 C7 1.395(2) . ?
C8 C12 1.511(2) . ?
C16 C17 1.4257(19) . ?
C16 C17 1.4257(19) 7_565 ?
C4 C5 1.391(2) . ?
C4 C9 1.518(3) . ?
C23 C22 1.405(2) . ?
C23 C23 1.443(3) 7_565 ?
C45 C46 1.391(3) . ?
C45 C43 1.455(2) . ?
C45 C43 1.455(2) 7_565 ?
C40 C39 1.393(2) . ?
C40 C46 1.446(2) . ?
C40 C41 1.455(2) . ?
C18 C17 1.389(2) . ?
C18 C31 1.443(2) . ?
C18 C19 1.459(2) . ?
C17 C34 1.467(2) . ?
C46 C40 1.446(2) 7_565 ?
C2 C2 1.342(3) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.384(3) . ?
C7 H7 0.9300 . ?
C22 C24 1.432(3) . ?
C22 C25 1.451(3) . ?
C21 C24 1.392(3) . ?
C21 C30 1.443(3) . ?
C21 C19 1.445(2) . ?
C42 C43 1.383(3) . ?
C42 C39 1.453(3) . ?
C42 C28 1.457(2) . ?
C39 C38 1.451(3) . ?
C34 C33 1.394(2) . ?
C34 C34 1.420(4) 7_565 ?
C25 C25 1.389(4) 7_565 ?
C25 C26 1.453(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C38 C35 1.383(3) . ?
C38 C29 1.449(3) . ?
C12 C14 1.526(3) . ?
C12 C13 1.528(3) . ?
C12 H12 0.9800 . ?
C31 C32 1.392(3) . ?
C31 C30 1.449(3) . ?
C24 C27 1.455(2) . ?
C29 C30 1.403(2) . ?
C29 C28 1.448(3) . ?
C32 C33 1.447(3) . ?
C32 C35 1.448(3) . ?
C33 C37 1.455(2) . ?
C27 C28 1.380(3) . ?
C27 C26 1.458(3) . ?
C36 C41 1.388(2) . ?
C36 C37 1.449(3) . ?
C36 C35 1.460(3) . ?
C26 C44 1.390(3) . ?
C44 C44 1.440(4) 7_565 ?
C44 C43 1.457(3) . ?
C41 C41 1.450(4) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.382(4) 7_565 ?
C9 C11 1.526(3) . ?
C9 C10 1.536(3) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.54(12) . . ?
C1 N1 C3 127.65(12) . . ?
C2 N1 C3 122.30(11) . . ?
N1 C1 N1 106.27(16) . 7_565 ?
N1 C1 C15 126.86(8) . . ?
N1 C1 C15 126.86(8) 7_565 . ?
C16 C15 C1 112.72(16) . . ?
C16 C15 C20 109.67(11) . . ?
C1 C15 C20 112.38(11) . . ?
C16 C15 C20 109.67(11) . 7_565 ?
C1 C15 C20 112.38(11) . 7_565 ?
C20 C15 C20 99.21(16) . 7_565 ?
C19 C20 C23 118.74(14) . . ?
C19 C20 C15 122.83(14) . . ?
C23 C20 C15 110.36(13) . . ?
C8 C3 C4 124.50(13) . . ?
C8 C3 N1 118.31(13) . . ?
C4 C3 N1 117.13(14) . . ?
C3 C8 C7 116.06(15) . . ?
C3 C8 C12 122.61(13) . . ?
C7 C8 C12 121.33(15) . . ?
C17 C16 C17 107.37(18) . 7_565 ?
C17 C16 C15 121.39(11) . . ?
C17 C16 C15 121.39(11) 7_565 . ?
C5 C4 C3 116.39(17) . . ?
C5 C4 C9 120.81(16) . . ?
C3 C4 C9 122.64(14) . . ?
C22 C23 C20 121.24(15) . . ?
C22 C23 C23 119.91(10) . 7_565 ?
C20 C23 C23 108.80(8) . 7_565 ?
C46 C45 C43 119.65(13) . . ?
C46 C45 C43 119.65(13) . 7_565 ?
C43 C45 C43 108.0(2) . 7_565 ?
C39 C40 C46 120.07(17) . . ?
C39 C40 C41 119.53(16) . . ?
C46 C40 C41 108.17(15) . . ?
C17 C18 C31 119.63(15) . . ?
C17 C18 C19 117.50(13) . . ?
C31 C18 C19 107.06(15) . . ?
C18 C17 C16 123.83(15) . . ?
C18 C17 C34 119.36(15) . . ?
C16 C17 C34 108.66(14) . . ?
C45 C46 C40 120.27(12) . 7_565 ?
C45 C46 C40 120.27(12) . . ?
C40 C46 C40 108.0(2) 7_565 . ?
C2 C2 N1 107.32(8) 7_565 . ?
C2 C2 H2 126.3 7_565 . ?
N1 C2 H2 126.3 . . ?
C6 C7 C8 120.92(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C23 C22 C24 119.24(17) . . ?
C23 C22 C25 120.00(16) . . ?
C24 C22 C25 108.43(15) . . ?
C24 C21 C30 120.43(16) . . ?
C24 C21 C19 120.46(15) . . ?
C30 C21 C19 107.79(16) . . ?
C43 C42 C39 120.37(16) . . ?
C43 C42 C28 120.04(17) . . ?
C39 C42 C28 107.55(17) . . ?
C20 C19 C21 120.42(16) . . ?
C20 C19 C18 121.76(14) . . ?
C21 C19 C18 108.46(14) . . ?
C40 C39 C38 120.43(18) . . ?
C40 C39 C42 119.60(16) . . ?
C38 C39 C42 108.40(16) . . ?
C33 C34 C34 120.77(11) . 7_565 ?
C33 C34 C17 119.99(17) . . ?
C34 C34 C17 107.41(9) 7_565 . ?
C25 C25 C22 120.09(10) 7_565 . ?
C25 C25 C26 119.66(11) 7_565 . ?
C22 C25 C26 108.07(17) . . ?
C6 C5 C4 120.90(17) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C35 C38 C29 119.40(17) . . ?
C35 C38 C39 120.06(17) . . ?
C29 C38 C39 107.62(18) . . ?
C8 C12 C14 112.98(15) . . ?
C8 C12 C13 110.49(16) . . ?
C14 C12 C13 109.93(16) . . ?
C8 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C32 C31 C18 121.62(17) . . ?
C32 C31 C30 119.17(16) . . ?
C18 C31 C30 108.54(15) . . ?
C21 C24 C22 119.67(16) . . ?
C21 C24 C27 119.70(17) . . ?
C22 C24 C27 108.24(17) . . ?
C30 C29 C28 119.74(17) . . ?
C30 C29 C38 119.68(19) . . ?
C28 C29 C38 108.52(16) . . ?
C31 C32 C33 118.72(15) . . ?
C31 C32 C35 119.99(19) . . ?
C33 C32 C35 108.03(16) . . ?
C34 C33 C32 120.53(16) . . ?
C34 C33 C37 119.02(17) . . ?
C32 C33 C37 108.47(16) . . ?
C28 C27 C24 119.99(19) . . ?
C28 C27 C26 120.06(17) . . ?
C24 C27 C26 107.84(17) . . ?
C41 C36 C37 119.67(17) . . ?
C41 C36 C35 120.22(18) . . ?
C37 C36 C35 108.16(16) . . ?
C44 C26 C25 120.40(19) . . ?
C44 C26 C27 120.12(18) . . ?
C25 C26 C27 107.41(16) . . ?
C26 C44 C44 119.93(12) . 7_565 ?
C26 C44 C43 119.46(18) . . ?
C44 C44 C43 108.29(11) 7_565 . ?
C29 C30 C21 119.63(18) . . ?
C29 C30 C31 120.64(17) . . ?
C21 C30 C31 108.08(15) . . ?
C36 C41 C41 120.09(11) . 7_565 ?
C36 C41 C40 119.98(16) . . ?
C41 C41 C40 107.82(9) 7_565 . ?
C27 C28 C29 120.50(17) . . ?
C27 C28 C42 120.00(19) . . ?
C29 C28 C42 107.90(17) . . ?
C42 C43 C45 120.04(17) . . ?
C42 C43 C44 120.32(17) . . ?
C45 C43 C44 107.73(17) . . ?
C5 C6 C7 121.04(15) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C38 C35 C32 121.09(18) . . ?
C38 C35 C36 119.76(17) . . ?
C32 C35 C36 107.81(17) . . ?
C37 C37 C36 120.25(11) 7_565 . ?
C37 C37 C33 120.21(11) 7_565 . ?
C36 C37 C33 107.52(17) . . ?
C4 C9 C11 114.45(19) . . ?
C4 C9 C10 109.05(17) . . ?
C11 C9 C10 109.53(17) . . ?
C4 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -1.1(2) . . . 7_565 ?
C3 N1 C1 N1 170.73(10) . . . 7_565 ?
C2 N1 C1 C15 178.32(17) . . . . ?
C3 N1 C1 C15 -9.8(3) . . . . ?
N1 C1 C15 C16 90.34(18) . . . . ?
N1 C1 C15 C16 -90.34(18) 7_565 . . . ?
N1 C1 C15 C20 -34.2(2) . . . . ?
N1 C1 C15 C20 145.11(16) 7_565 . . . ?
N1 C1 C15 C20 -145.12(16) . . . 7_565 ?
N1 C1 C15 C20 34.2(2) 7_565 . . 7_565 ?
C16 C15 C20 C19 -18.5(2) . . . . ?
C1 C15 C20 C19 107.70(16) . . . . ?
C20 C15 C20 C19 -133.36(12) 7_565 . . . ?
C16 C15 C20 C23 129.68(13) . . . . ?
C1 C15 C20 C23 -104.10(14) . . . . ?
C20 C15 C20 C23 14.83(18) 7_565 . . . ?
C1 N1 C3 C8 99.20(19) . . . . ?
C2 N1 C3 C8 -89.90(18) . . . . ?
C1 N1 C3 C4 -83.5(2) . . . . ?
C2 N1 C3 C4 87.43(17) . . . . ?
C4 C3 C8 C7 3.9(2) . . . . ?
N1 C3 C8 C7 -179.02(13) . . . . ?
C4 C3 C8 C12 -175.36(14) . . . . ?
N1 C3 C8 C12 1.7(2) . . . . ?
C1 C15 C16 C17 -109.27(16) . . . . ?
C20 C15 C16 C17 16.7(2) . . . . ?
C20 C15 C16 C17 124.71(15) 7_565 . . . ?
C1 C15 C16 C17 109.27(16) . . . 7_565 ?
C20 C15 C16 C17 -124.71(15) . . . 7_565 ?
C20 C15 C16 C17 -16.7(2) 7_565 . . 7_565 ?
C8 C3 C4 C5 -4.7(2) . . . . ?
N1 C3 C4 C5 178.16(13) . . . . ?
C8 C3 C4 C9 170.81(15) . . . . ?
N1 C3 C4 C9 -6.3(2) . . . . ?
C19 C20 C23 C22 -5.8(2) . . . . ?
C15 C20 C23 C22 -155.42(14) . . . . ?
C19 C20 C23 C23 139.57(10) . . . 7_565 ?
C15 C20 C23 C23 -10.09(12) . . . 7_565 ?
C31 C18 C17 C16 -140.41(17) . . . . ?
C19 C18 C17 C16 -7.8(2) . . . . ?
C31 C18 C17 C34 4.6(2) . . . . ?
C19 C18 C17 C34 137.14(15) . . . . ?
C17 C16 C17 C18 141.32(13) 7_565 . . . ?
C15 C16 C17 C18 -4.8(3) . . . . ?
C17 C16 C17 C34 -6.8(2) 7_565 . . . ?
C15 C16 C17 C34 -152.93(16) . . . . ?
C43 C45 C46 C40 138.06(17) . . . 7_565 ?
C43 C45 C46 C40 1.0(3) 7_565 . . 7_565 ?
C43 C45 C46 C40 -1.0(3) . . . . ?
C43 C45 C46 C40 -138.06(17) 7_565 . . . ?
C39 C40 C46 C45 1.0(3) . . . . ?
C41 C40 C46 C45 143.17(18) . . . . ?
C39 C40 C46 C40 -142.41(14) . . . 7_565 ?
C41 C40 C46 C40 -0.3(2) . . . 7_565 ?
C1 N1 C2 C2 0.71(13) . . . 7_565 ?
C3 N1 C2 C2 -171.66(11) . . . 7_565 ?
C3 C8 C7 C6 0.0(2) . . . . ?
C12 C8 C7 C6 179.27(15) . . . . ?
C20 C23 C22 C24 3.2(2) . . . . ?
C23 C23 C22 C24 -138.39(12) 7_565 . . . ?
C20 C23 C22 C25 141.07(15) . . . . ?
C23 C23 C22 C25 -0.53(18) 7_565 . . . ?
C23 C20 C19 C21 5.0(2) . . . . ?
C15 C20 C19 C21 150.74(14) . . . . ?
C23 C20 C19 C18 -137.66(15) . . . . ?
C15 C20 C19 C18 8.0(2) . . . . ?
C24 C21 C19 C20 -1.9(2) . . . . ?
C30 C21 C19 C20 -145.61(14) . . . . ?
C24 C21 C19 C18 145.18(15) . . . . ?
C30 C21 C19 C18 1.49(16) . . . . ?
C17 C18 C19 C20 6.2(2) . . . . ?
C31 C18 C19 C20 144.13(14) . . . . ?
C17 C18 C19 C21 -140.40(14) . . . . ?
C31 C18 C19 C21 -2.44(16) . . . . ?
C46 C40 C39 C38 138.37(17) . . . . ?
C41 C40 C39 C38 0.5(2) . . . . ?
C46 C40 C39 C42 -0.6(2) . . . . ?
C41 C40 C39 C42 -138.52(16) . . . . ?
C43 C42 C39 C40 0.2(2) . . . . ?
C28 C42 C39 C40 142.71(15) . . . . ?
C43 C42 C39 C38 -143.24(15) . . . . ?
C28 C42 C39 C38 -0.69(18) . . . . ?
C18 C17 C34 C33 -2.4(2) . . . . ?
C16 C17 C34 C33 147.35(17) . . . . ?
C18 C17 C34 C34 -145.56(12) . . . 7_565 ?
C16 C17 C34 C34 4.22(15) . . . 7_565 ?
C23 C22 C25 C25 0.53(18) . . . 7_565 ?
C24 C22 C25 C25 142.42(10) . . . 7_565 ?
C23 C22 C25 C26 -141.73(15) . . . . ?
C24 C22 C25 C26 0.17(18) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C9 C4 C5 C6 -173.97(16) . . . . ?
C40 C39 C38 C35 -1.1(2) . . . . ?
C42 C39 C38 C35 141.97(16) . . . . ?
C40 C39 C38 C29 -142.24(15) . . . . ?
C42 C39 C38 C29 0.80(17) . . . . ?
C3 C8 C12 C14 -142.66(15) . . . . ?
C7 C8 C12 C14 38.2(2) . . . . ?
C3 C8 C12 C13 93.73(19) . . . . ?
C7 C8 C12 C13 -85.5(2) . . . . ?
C17 C18 C31 C32 -4.8(2) . . . . ?
C19 C18 C31 C32 -141.66(16) . . . . ?
C17 C18 C31 C30 139.36(15) . . . . ?
C19 C18 C31 C30 2.46(16) . . . . ?
C30 C21 C24 C22 138.46(15) . . . . ?
C19 C21 C24 C22 -0.7(2) . . . . ?
C30 C21 C24 C27 0.7(2) . . . . ?
C19 C21 C24 C27 -138.42(16) . . . . ?
C23 C22 C24 C21 0.0(2) . . . . ?
C25 C22 C24 C21 -142.20(15) . . . . ?
C23 C22 C24 C27 142.05(15) . . . . ?
C25 C22 C24 C27 -0.18(18) . . . . ?
C35 C38 C29 C30 0.4(2) . . . . ?
C39 C38 C29 C30 141.86(16) . . . . ?
C35 C38 C29 C28 -142.07(16) . . . . ?
C39 C38 C29 C28 -0.61(17) . . . . ?
C18 C31 C32 C33 2.6(2) . . . . ?
C30 C31 C32 C33 -137.91(16) . . . . ?
C18 C31 C32 C35 138.94(17) . . . . ?
C30 C31 C32 C35 -1.5(2) . . . . ?
C34 C34 C33 C32 138.49(13) 7_565 . . . ?
C17 C34 C33 C32 0.3(2) . . . . ?
C34 C34 C33 C37 0.10(19) 7_565 . . . ?
C17 C34 C33 C37 -138.12(17) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C35 C32 C33 C34 -141.42(16) . . . . ?
C31 C32 C33 C37 141.89(16) . . . . ?
C35 C32 C33 C37 0.84(18) . . . . ?
C21 C24 C27 C28 -0.4(2) . . . . ?
C22 C24 C27 C28 -142.39(16) . . . . ?
C21 C24 C27 C26 142.13(16) . . . . ?
C22 C24 C27 C26 0.12(18) . . . . ?
C25 C25 C26 C44 0.0(2) 7_565 . . . ?
C22 C25 C26 C44 142.45(17) . . . . ?
C25 C25 C26 C27 -142.54(10) 7_565 . . . ?
C22 C25 C26 C27 -0.09(18) . . . . ?
C28 C27 C26 C44 -0.2(3) . . . . ?
C24 C27 C26 C44 -142.69(16) . . . . ?
C28 C27 C26 C25 142.46(16) . . . . ?
C24 C27 C26 C25 -0.02(18) . . . . ?
C25 C26 C44 C44 0.0(2) . . . 7_565 ?
C27 C26 C44 C44 137.86(13) . . . 7_565 ?
C25 C26 C44 C43 -137.82(18) . . . . ?
C27 C26 C44 C43 0.0(2) . . . . ?
C28 C29 C30 C21 -0.5(2) . . . . ?
C38 C29 C30 C21 -138.81(16) . . . . ?
C28 C29 C30 C31 138.24(16) . . . . ?
C38 C29 C30 C31 -0.1(2) . . . . ?
C24 C21 C30 C29 -0.3(2) . . . . ?
C19 C21 C30 C29 143.40(15) . . . . ?
C24 C21 C30 C31 -143.66(15) . . . . ?
C19 C21 C30 C31 0.04(17) . . . . ?
C32 C31 C30 C29 0.7(2) . . . . ?
C18 C31 C30 C29 -144.50(15) . . . . ?
C32 C31 C30 C21 143.57(14) . . . . ?
C18 C31 C30 C21 -1.57(17) . . . . ?
C37 C36 C41 C41 0.41(19) . . . 7_565 ?
C35 C36 C41 C41 -137.92(12) . . . 7_565 ?
C37 C36 C41 C40 138.37(16) . . . . ?
C35 C36 C41 C40 0.0(2) . . . . ?
C39 C40 C41 C36 0.0(2) . . . . ?
C46 C40 C41 C36 -142.33(16) . . . . ?
C39 C40 C41 C41 142.54(12) . . . 7_565 ?
C46 C40 C41 C41 0.18(14) . . . 7_565 ?
C24 C27 C28 C29 -0.4(2) . . . . ?
C26 C27 C28 C29 -138.41(17) . . . . ?
C24 C27 C28 C42 138.33(17) . . . . ?
C26 C27 C28 C42 0.4(2) . . . . ?
C30 C29 C28 C27 0.9(2) . . . . ?
C38 C29 C28 C27 143.32(16) . . . . ?
C30 C29 C28 C42 -142.26(15) . . . . ?
C38 C29 C28 C42 0.18(17) . . . . ?
C43 C42 C28 C27 -0.3(2) . . . . ?
C39 C42 C28 C27 -143.04(17) . . . . ?
C43 C42 C28 C29 143.01(16) . . . . ?
C39 C42 C28 C29 0.32(17) . . . . ?
C39 C42 C43 C45 -0.1(2) . . . . ?
C28 C42 C43 C45 -138.05(18) . . . . ?
C39 C42 C43 C44 138.13(17) . . . . ?
C28 C42 C43 C44 0.2(2) . . . . ?
C46 C45 C43 C42 0.5(3) . . . . ?
C43 C45 C43 C42 142.04(14) 7_565 . . . ?
C46 C45 C43 C44 -142.35(18) . . . . ?
C43 C45 C43 C44 -0.8(3) 7_565 . . . ?
C26 C44 C43 C42 0.0(3) . . . . ?
C44 C44 C43 C42 -142.23(13) 7_565 . . . ?
C26 C44 C43 C45 142.71(18) . . . . ?
C44 C44 C43 C45 0.51(16) 7_565 . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
C8 C7 C6 C5 -2.9(3) . . . . ?
C29 C38 C35 C32 -1.3(2) . . . . ?
C39 C38 C35 C32 -138.00(16) . . . . ?
C29 C38 C35 C36 137.82(16) . . . . ?
C39 C38 C35 C36 1.1(2) . . . . ?
C31 C32 C35 C38 1.9(2) . . . . ?
C33 C32 C35 C38 142.40(16) . . . . ?
C31 C32 C35 C36 -141.45(16) . . . . ?
C33 C32 C35 C36 -0.98(18) . . . . ?
C41 C36 C35 C38 -0.6(2) . . . . ?
C37 C36 C35 C38 -143.20(15) . . . . ?
C41 C36 C35 C32 143.31(16) . . . . ?
C37 C36 C35 C32 0.76(18) . . . . ?
C41 C36 C37 C37 -0.41(19) . . . 7_565 ?
C35 C36 C37 C37 142.39(10) . . . 7_565 ?
C41 C36 C37 C33 -143.04(16) . . . . ?
C35 C36 C37 C33 -0.25(18) . . . . ?
C34 C33 C37 C37 -0.10(19) . . . 7_565 ?
C32 C33 C37 C37 -143.01(10) . . . 7_565 ?
C34 C33 C37 C36 142.55(16) . . . . ?
C32 C33 C37 C36 -0.36(18) . . . . ?
C5 C4 C9 C11 -39.4(2) . . . . ?
C3 C4 C9 C11 145.29(17) . . . . ?
C5 C4 C9 C10 83.7(2) . . . . ?
C3 C4 C9 C10 -91.66(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 986388'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_280k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.6446(7)
_cell_length_b                   18.2957(6)
_cell_length_c                   15.0193(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5123.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      280(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17849
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.27
_reflns_number_total             6357
_reflns_number_gt                3897
_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)+(0.0553P)²+1.3815P] 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         6357
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
N1 N 0.30159(7) 0.19083(7) 0.67369(9) 0.0314(3) Uani 1 1 d . . .
C1 C 0.26910(11) 0.2500 0.63784(15) 0.0284(5) Uani 1 2 d S . .
C15 C 0.20814(11) 0.2500 0.56916(15) 0.0277(5) Uani 1 2 d S . .
C20 C 0.21388(9) 0.18530(9) 0.50270(12) 0.0377(4) Uani 1 1 d . . .
C3 C 0.28038(9) 0.11449(8) 0.66581(12) 0.0341(4) Uani 1 1 d . . .
C8 C 0.31552(9) 0.07097(9) 0.60345(13) 0.0378(4) Uani 1 1 d . . .
C16 C 0.13395(13) 0.2500 0.61198(17) 0.0379(6) Uani 1 2 d S . .
C4 C 0.22778(10) 0.08951(10) 0.72476(13) 0.0436(5) Uani 1 1 d . . .
C23 C 0.24003(9) 0.21060(11) 0.41768(13) 0.0450(5) Uani 1 1 d . . .
C45 C -0.02025(16) 0.2500 0.17482(19) 0.0521(7) Uani 1 2 d S . .
C40 C -0.09856(10) 0.18621(11) 0.28058(15) 0.0501(5) Uani 1 1 d . . .
C18 C 0.10563(11) 0.12463(10) 0.56205(14) 0.0487(5) Uani 1 1 d . . .
C17 C 0.08870(10) 0.18738(11) 0.60862(13) 0.0457(5) Uani 1 1 d . . .
C46 C -0.08007(14) 0.2500 0.22829(18) 0.0422(6) Uani 1 2 d S . .
C2 C 0.35526(9) 0.21333(9) 0.73065(12) 0.0387(4) Uani 1 1 d . . .
H2 H 0.3858 0.1832 0.7631 0.046 Uiso 1 1 calc R . .
C7 C 0.29207(11) -0.00137(10) 0.59797(15) 0.0514(5) Uani 1 1 d . . .
H7 H 0.3137 -0.0329 0.5575 0.062 Uiso 1 1 calc R . .
C22 C 0.22488(10) 0.17206(13) 0.33887(15) 0.0562(6) Uani 1 1 d . . .
C21 C 0.15158(12) 0.08639(10) 0.42382(17) 0.0550(6) Uani 1 1 d . . .
C42 C 0.00872(13) 0.12512(12) 0.22150(16) 0.0588(6) Uani 1 1 d . . .
C19 C 0.16813(10) 0.12598(9) 0.50467(14) 0.0453(5) Uani 1 1 d . . .
C39 C -0.05486(12) 0.12477(11) 0.27791(16) 0.0577(6) Uani 1 1 d . . .
C34 C 0.01378(10) 0.21150(13) 0.61396(13) 0.0542(5) Uani 1 1 d . . .
C25 C 0.20932(11) 0.21191(14) 0.25800(14) 0.0603(6) Uani 1 1 d . . .
C5 C 0.20648(11) 0.01708(11) 0.71445(16) 0.0570(6) Uani 1 1 d . . .
H5 H 0.1707 -0.0017 0.7510 0.068 Uiso 1 1 calc R . .
C38 C -0.03824(13) 0.08487(11) 0.35845(19) 0.0617(7) Uani 1 1 d . . .
C12 C 0.37587(10) 0.09882(11) 0.54641(14) 0.0483(5) Uani 1 1 d . . .
H12 H 0.3709 0.1520 0.5422 0.058 Uiso 1 1 calc R . .
C31 C 0.04947(13) 0.08602(11) 0.51394(17) 0.0600(6) Uani 1 1 d . . .
C24 C 0.17975(12) 0.10894(12) 0.34258(17) 0.0593(6) Uani 1 1 d . . .
C29 C 0.03565(13) 0.06112(10) 0.35299(18) 0.0620(7) Uani 1 1 d . . .
C32 C -0.02124(12) 0.10782(13) 0.51837(17) 0.0637(7) Uani 1 1 d . . .
C33 C -0.03921(11) 0.17251(15) 0.56988(14) 0.0601(6) Uani 1 1 d . . .
C27 C 0.13444(13) 0.10808(14) 0.26372(17) 0.0677(7) Uani 1 1 d . . .
C36 C -0.11124(11) 0.17234(14) 0.44273(16) 0.0595(6) Uani 1 1 d . . .
C26 C 0.15307(12) 0.17300(15) 0.21040(15) 0.0637(7) Uani 1 1 d . . .
C44 C 0.09993(12) 0.21105(15) 0.16578(13) 0.0651(7) Uani 1 1 d . . .
C30 C 0.07851(13) 0.06197(9) 0.42992(18) 0.0592(6) Uani 1 1 d . . .
C41 C -0.12756(10) 0.21053(12) 0.36542(15) 0.0541(5) Uani 1 1 d . . .
C28 C 0.06492(14) 0.08544(12) 0.26951(18) 0.0667(7) Uani 1 1 d . . .
C43 C 0.02568(12) 0.18555(14) 0.17212(14) 0.0607(6) Uani 1 1 d . . .
C6 C 0.23733(12) -0.02698(11) 0.65151(17) 0.0607(6) Uani 1 1 d . . .
H6 H 0.2212 -0.0748 0.6447 0.073 Uiso 1 1 calc R . .
C35 C -0.06515(12) 0.10801(13) 0.43919(18) 0.0628(7) Uani 1 1 d . . .
C37 C -0.09521(10) 0.21240(14) 0.52333(14) 0.0591(6) Uani 1 1 d . . .
C9 C 0.19885(12) 0.13582(14) 0.80016(16) 0.0638(6) Uani 1 1 d . . .
H9 H 0.2051 0.1872 0.7836 0.077 Uiso 1 1 calc R . .
C13 C 0.44803(13) 0.0826(2) 0.5897(2) 0.0898(9) Uani 1 1 d . . .
H13A H 0.4497 0.1047 0.6477 0.135 Uiso 1 1 calc R . .
H13B H 0.4858 0.1022 0.5535 0.135 Uiso 1 1 calc R . .
H13C H 0.4541 0.0307 0.5953 0.135 Uiso 1 1 calc R . .
C14 C 0.37450(14) 0.06819(14) 0.45213(16) 0.0705(7) Uani 1 1 d . . .
H14A H 0.3868 0.0172 0.4535 0.106 Uiso 1 1 calc R . .
H14B H 0.4085 0.0941 0.4160 0.106 Uiso 1 1 calc R . .
H14C H 0.3273 0.0740 0.4275 0.106 Uiso 1 1 calc R . .
C10 C 0.24347(16) 0.1218(2) 0.88413(18) 0.0934(10) Uani 1 1 d . . .
H10A H 0.2372 0.0720 0.9028 0.140 Uiso 1 1 calc R . .
H10B H 0.2279 0.1540 0.9307 0.140 Uiso 1 1 calc R . .
H10C H 0.2932 0.1305 0.8715 0.140 Uiso 1 1 calc R . .
C11 C 0.11958(15) 0.12380(19) 0.82060(19) 0.0913(10) Uani 1 1 d . . .
H11A H 0.0918 0.1320 0.7677 0.137 Uiso 1 1 calc R . .
H11B H 0.1046 0.1573 0.8662 0.137 Uiso 1 1 calc R . .
H11C H 0.1124 0.0745 0.8408 0.137 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 C1 1.3523(18) . ?
N1 C2 1.379(2) . ?
N1 C3 1.456(2) . ?
C1 N1 1.3523(18) 7_565 ?
C1 C15 1.535(3) . ?
C15 C16 1.526(3) . ?
C15 C20 1.552(2) 7_565 ?
C15 C20 1.552(2) . ?
C20 C19 1.381(3) . ?
C20 C23 1.443(3) . ?
C3 C8 1.393(3) . ?
C3 C4 1.398(3) . ?
C8 C7 1.396(3) . ?
C8 C12 1.503(3) . ?
C16 C17 1.423(2) 7_565 ?
C16 C17 1.424(2) . ?
C4 C5 1.392(3) . ?
C4 C9 1.514(3) . ?
C23 C22 1.406(3) . ?
C23 C23 1.442(4) 7_565 ?
C45 C46 1.374(4) . ?
C45 C43 1.458(3) 7_565 ?
C45 C43 1.458(3) . ?
C40 C39 1.389(3) . ?
C40 C46 1.448(3) . ?
C40 C41 1.454(3) . ?
C18 C17 1.381(3) . ?
C18 C19 1.450(3) . ?
C18 C31 1.455(3) . ?
C17 C34 1.467(3) . ?
C46 C40 1.448(3) 7_565 ?
C2 C2 1.342(3) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.381(3) . ?
C7 H7 0.9300 . ?
C22 C24 1.430(3) . ?
C22 C25 1.446(3) . ?
C21 C24 1.391(3) . ?
C21 C30 1.437(3) . ?
C21 C19 1.447(3) . ?
C42 C43 1.368(3) . ?
C42 C39 1.457(3) . ?
C42 C28 1.464(3) . ?
C39 C38 1.446(3) . ?
C34 C33 1.387(3) . ?
C34 C34 1.409(5) 7_565 ?
C25 C25 1.394(5) 7_565 ?
C25 C26 1.455(3) . ?
C5 C6 1.369(3) . ?
C5 H5 0.9300 . ?
C38 C35 1.379(4) . ?
C38 C29 1.447(3) . ?
C12 C13 1.523(3) . ?
C12 C14 1.523(3) . ?
C12 H12 0.9800 . ?
C31 C32 1.379(3) . ?
C31 C30 1.442(4) . ?
C24 C27 1.455(3) . ?
C29 C30 1.405(3) . ?
C29 C28 1.438(4) . ?
C32 C35 1.444(3) . ?
C32 C33 1.453(4) . ?
C33 C37 1.453(3) . ?
C27 C28 1.364(4) . ?
C27 C26 1.474(4) . ?
C36 C41 1.389(3) . ?
C36 C37 1.446(3) . ?
C36 C35 1.458(4) . ?
C26 C44 1.384(3) . ?
C44 C44 1.425(5) 7_565 ?
C44 C43 1.464(3) . ?
C41 C41 1.444(5) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.376(5) 7_565 ?
C9 C11 1.525(3) . ?
C9 C10 1.532(4) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.45(14) . . ?
C1 N1 C3 127.86(14) . . ?
C2 N1 C3 122.25(13) . . ?
N1 C1 N1 106.36(19) 7_565 . ?
N1 C1 C15 126.82(9) 7_565 . ?
N1 C1 C15 126.82(9) . . ?
C16 C15 C1 112.84(19) . . ?
C16 C15 C20 109.49(13) . 7_565 ?
C1 C15 C20 112.41(12) . 7_565 ?
C16 C15 C20 109.49(13) . . ?
C1 C15 C20 112.41(12) . . ?
C20 C15 C20 99.39(19) 7_565 . ?
C19 C20 C23 118.67(17) . . ?
C19 C20 C15 122.89(17) . . ?
C23 C20 C15 110.35(15) . . ?
C8 C3 C4 124.67(16) . . ?
C8 C3 N1 118.37(15) . . ?
C4 C3 N1 116.90(16) . . ?
C3 C8 C7 115.74(18) . . ?
C3 C8 C12 122.78(15) . . ?
C7 C8 C12 121.48(18) . . ?
C17 C16 C17 107.2(2) 7_565 . ?
C17 C16 C15 121.49(14) 7_565 . ?
C17 C16 C15 121.49(14) . . ?
C5 C4 C3 116.2(2) . . ?
C5 C4 C9 120.96(19) . . ?
C3 C4 C9 122.73(17) . . ?
C22 C23 C23 120.09(13) . 7_565 ?
C22 C23 C20 121.06(19) . . ?
C23 C23 C20 108.71(10) 7_565 . ?
C46 C45 C43 119.54(17) . 7_565 ?
C46 C45 C43 119.54(17) . . ?
C43 C45 C43 108.0(3) 7_565 . ?
C39 C40 C46 119.8(2) . . ?
C39 C40 C41 119.4(2) . . ?
C46 C40 C41 108.48(19) . . ?
C17 C18 C19 118.08(16) . . ?
C17 C18 C31 119.4(2) . . ?
C19 C18 C31 106.95(19) . . ?
C18 C17 C16 123.48(19) . . ?
C18 C17 C34 119.68(18) . . ?
C16 C17 C34 108.68(18) . . ?
C45 C46 C40 120.66(14) . . ?
C45 C46 C40 120.66(14) . 7_565 ?
C40 C46 C40 107.4(3) . 7_565 ?
C2 C2 N1 107.37(9) 7_565 . ?
C2 C2 H2 126.3 7_565 . ?
N1 C2 H2 126.3 . . ?
C6 C7 C8 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C23 C22 C24 119.4(2) . . ?
C23 C22 C25 119.6(2) . . ?
C24 C22 C25 108.8(2) . . ?
C24 C21 C30 120.4(2) . . ?
C24 C21 C19 120.5(2) . . ?
C30 C21 C19 107.7(2) . . ?
C43 C42 C39 120.4(2) . . ?
C43 C42 C28 120.1(2) . . ?
C39 C42 C28 107.1(2) . . ?
C20 C19 C21 120.5(2) . . ?
C20 C19 C18 121.51(17) . . ?
C21 C19 C18 108.60(18) . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 C42 119.4(2) . . ?
C38 C39 C42 108.3(2) . . ?
C33 C34 C34 120.95(14) . 7_565 ?
C33 C34 C17 119.8(2) . . ?
C34 C34 C17 107.50(12) 7_565 . ?
C25 C25 C22 120.27(13) 7_565 . ?
C25 C25 C26 119.29(14) 7_565 . ?
C22 C25 C26 108.1(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C35 C38 C29 119.2(2) . . ?
C35 C38 C39 120.2(2) . . ?
C29 C38 C39 108.0(2) . . ?
C8 C12 C13 110.60(19) . . ?
C8 C12 C14 113.11(18) . . ?
C13 C12 C14 109.90(19) . . ?
C8 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 C18 121.6(2) . . ?
C30 C31 C18 108.2(2) . . ?
C21 C24 C22 119.7(2) . . ?
C21 C24 C27 119.4(2) . . ?
C22 C24 C27 108.6(2) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 C38 119.4(3) . . ?
C28 C29 C38 108.5(2) . . ?
C31 C32 C35 120.2(3) . . ?
C31 C32 C33 118.8(2) . . ?
C35 C32 C33 107.8(2) . . ?
C34 C33 C37 118.9(2) . . ?
C34 C33 C32 120.6(2) . . ?
C37 C33 C32 108.6(2) . . ?
C28 C27 C24 120.2(3) . . ?
C28 C27 C26 120.2(2) . . ?
C24 C27 C26 107.3(2) . . ?
C41 C36 C37 119.3(2) . . ?
C41 C36 C35 120.3(2) . . ?
C37 C36 C35 108.5(2) . . ?
C44 C26 C25 120.5(2) . . ?
C44 C26 C27 120.0(2) . . ?
C25 C26 C27 107.3(2) . . ?
C26 C44 C44 120.19(15) . 7_565 ?
C26 C44 C43 119.0(2) . . ?
C44 C44 C43 108.58(14) 7_565 . ?
C29 C30 C21 119.4(2) . . ?
C29 C30 C31 120.6(2) . . ?
C21 C30 C31 108.49(19) . . ?
C36 C41 C41 120.21(14) . 7_565 ?
C36 C41 C40 119.8(2) . . ?
C41 C41 C40 107.82(12) 7_565 . ?
C27 C28 C29 120.7(2) . . ?
C27 C28 C42 119.9(3) . . ?
C29 C28 C42 108.1(2) . . ?
C42 C43 C45 120.2(2) . . ?
C42 C43 C44 120.7(2) . . ?
C45 C43 C44 107.4(2) . . ?
C5 C6 C7 120.84(18) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C38 C35 C32 121.1(2) . . ?
C38 C35 C36 119.6(2) . . ?
C32 C35 C36 107.8(2) . . ?
C37 C37 C36 120.45(13) 7_565 . ?
C37 C37 C33 120.15(14) 7_565 . ?
C36 C37 C33 107.3(2) . . ?
C4 C9 C11 114.5(2) . . ?
C4 C9 C10 109.2(2) . . ?
C11 C9 C10 109.6(2) . . ?
C4 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -1.1(2) . . . 7_565 ?
C3 N1 C1 N1 171.29(12) . . . 7_565 ?
C2 N1 C1 C15 178.14(19) . . . . ?
C3 N1 C1 C15 -9.5(3) . . . . ?
N1 C1 C15 C16 -90.4(2) 7_565 . . . ?
N1 C1 C15 C16 90.4(2) . . . . ?
N1 C1 C15 C20 34.0(3) 7_565 . . 7_565 ?
N1 C1 C15 C20 -145.13(19) . . . 7_565 ?
N1 C1 C15 C20 145.13(19) 7_565 . . . ?
N1 C1 C15 C20 -34.0(3) . . . . ?
C16 C15 C20 C19 -18.5(2) . . . . ?
C1 C15 C20 C19 107.70(19) . . . . ?
C20 C15 C20 C19 -133.22(15) 7_565 . . . ?
C16 C15 C20 C23 129.60(16) . . . . ?
C1 C15 C20 C23 -104.15(16) . . . . ?
C20 C15 C20 C23 14.9(2) 7_565 . . . ?
C1 N1 C3 C8 99.0(2) . . . . ?
C2 N1 C3 C8 -89.4(2) . . . . ?
C1 N1 C3 C4 -83.6(2) . . . . ?
C2 N1 C3 C4 87.9(2) . . . . ?
C4 C3 C8 C7 3.9(3) . . . . ?
N1 C3 C8 C7 -179.00(15) . . . . ?
C4 C3 C8 C12 -174.99(17) . . . . ?
N1 C3 C8 C12 2.1(2) . . . . ?
C1 C15 C16 C17 109.31(19) . . . 7_565 ?
C20 C15 C16 C17 -16.7(3) 7_565 . . 7_565 ?
C20 C15 C16 C17 -124.69(18) . . . 7_565 ?
C1 C15 C16 C17 -109.31(19) . . . . ?
C20 C15 C16 C17 124.69(18) 7_565 . . . ?
C20 C15 C16 C17 16.7(3) . . . . ?
C8 C3 C4 C5 -4.8(3) . . . . ?
N1 C3 C4 C5 178.01(15) . . . . ?
C8 C3 C4 C9 170.81(18) . . . . ?
N1 C3 C4 C9 -6.4(3) . . . . ?
C19 C20 C23 C22 -5.8(2) . . . . ?
C15 C20 C23 C22 -155.42(17) . . . . ?
C19 C20 C23 C23 139.53(12) . . . 7_565 ?
C15 C20 C23 C23 -10.14(15) . . . 7_565 ?
C19 C18 C17 C16 -8.1(3) . . . . ?
C31 C18 C17 C16 -140.9(2) . . . . ?
C19 C18 C17 C34 136.90(18) . . . . ?
C31 C18 C17 C34 4.1(3) . . . . ?
C17 C16 C17 C18 141.49(16) 7_565 . . . ?
C15 C16 C17 C18 -4.7(3) . . . . ?
C17 C16 C17 C34 -6.7(3) 7_565 . . . ?
C15 C16 C17 C34 -152.90(19) . . . . ?
C43 C45 C46 C40 -137.9(2) 7_565 . . . ?
C43 C45 C46 C40 -1.1(3) . . . . ?
C43 C45 C46 C40 1.1(3) 7_565 . . 7_565 ?
C43 C45 C46 C40 137.9(2) . . . 7_565 ?
C39 C40 C46 C45 1.1(3) . . . . ?
C41 C40 C46 C45 143.1(2) . . . . ?
C39 C40 C46 C40 -142.72(16) . . . 7_565 ?
C41 C40 C46 C40 -0.7(3) . . . 7_565 ?
C1 N1 C2 C2 0.70(15) . . . 7_565 ?
C3 N1 C2 C2 -172.21(12) . . . 7_565 ?
C3 C8 C7 C6 0.1(3) . . . . ?
C12 C8 C7 C6 178.99(18) . . . . ?
C23 C23 C22 C24 -138.15(15) 7_565 . . . ?
C20 C23 C22 C24 3.3(3) . . . . ?
C23 C23 C22 C25 0.0(2) 7_565 . . . ?
C20 C23 C22 C25 141.42(19) . . . . ?
C23 C20 C19 C21 5.1(2) . . . . ?
C15 C20 C19 C21 150.72(17) . . . . ?
C23 C20 C19 C18 -137.60(18) . . . . ?
C15 C20 C19 C18 8.1(3) . . . . ?
C24 C21 C19 C20 -2.0(3) . . . . ?
C30 C21 C19 C20 -145.58(17) . . . . ?
C24 C21 C19 C18 144.90(18) . . . . ?
C30 C21 C19 C18 1.3(2) . . . . ?
C17 C18 C19 C20 6.3(3) . . . . ?
C31 C18 C19 C20 144.40(17) . . . . ?
C17 C18 C19 C21 -140.19(17) . . . . ?
C31 C18 C19 C21 -2.11(19) . . . . ?
C46 C40 C39 C38 138.1(2) . . . . ?
C41 C40 C39 C38 0.2(3) . . . . ?
C46 C40 C39 C42 -0.7(3) . . . . ?
C41 C40 C39 C42 -138.66(19) . . . . ?
C43 C42 C39 C40 0.6(3) . . . . ?
C28 C42 C39 C40 142.70(19) . . . . ?
C43 C42 C39 C38 -142.84(19) . . . . ?
C28 C42 C39 C38 -0.7(2) . . . . ?
C18 C17 C34 C33 -2.1(3) . . . . ?
C16 C17 C34 C33 147.6(2) . . . . ?
C18 C17 C34 C34 -145.46(14) . . . 7_565 ?
C16 C17 C34 C34 4.19(18) . . . 7_565 ?
C23 C22 C25 C25 0.0(2) . . . 7_565 ?
C24 C22 C25 C25 142.12(12) . . . 7_565 ?
C23 C22 C25 C26 -141.86(19) . . . . ?
C24 C22 C25 C26 0.2(2) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C9 C4 C5 C6 -173.93(19) . . . . ?
C40 C39 C38 C35 -0.7(3) . . . . ?
C42 C39 C38 C35 142.2(2) . . . . ?
C40 C39 C38 C29 -142.15(19) . . . . ?
C42 C39 C38 C29 0.7(2) . . . . ?
C3 C8 C12 C13 93.6(2) . . . . ?
C7 C8 C12 C13 -85.2(2) . . . . ?
C3 C8 C12 C14 -142.68(18) . . . . ?
C7 C8 C12 C14 38.5(3) . . . . ?
C17 C18 C31 C32 -4.3(3) . . . . ?
C19 C18 C31 C32 -141.7(2) . . . . ?
C17 C18 C31 C30 139.51(19) . . . . ?
C19 C18 C31 C30 2.1(2) . . . . ?
C30 C21 C24 C22 138.46(19) . . . . ?
C19 C21 C24 C22 -0.5(3) . . . . ?
C30 C21 C24 C27 0.4(3) . . . . ?
C19 C21 C24 C27 -138.60(19) . . . . ?
C23 C22 C24 C21 -0.1(3) . . . . ?
C25 C22 C24 C21 -142.36(19) . . . . ?
C23 C22 C24 C27 141.99(19) . . . . ?
C25 C22 C24 C27 -0.2(2) . . . . ?
C35 C38 C29 C30 0.1(3) . . . . ?
C39 C38 C29 C30 142.0(2) . . . . ?
C35 C38 C29 C28 -142.3(2) . . . . ?
C39 C38 C29 C28 -0.4(2) . . . . ?
C30 C31 C32 C35 -1.3(3) . . . . ?
C18 C31 C32 C35 138.6(2) . . . . ?
C30 C31 C32 C33 -137.7(2) . . . . ?
C18 C31 C32 C33 2.3(3) . . . . ?
C34 C34 C33 C37 0.0(2) 7_565 . . . ?
C17 C34 C33 C37 -138.5(2) . . . . ?
C34 C34 C33 C32 138.48(16) 7_565 . . . ?
C17 C34 C33 C32 0.0(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C35 C32 C33 C34 -141.4(2) . . . . ?
C31 C32 C33 C37 142.1(2) . . . . ?
C35 C32 C33 C37 0.9(2) . . . . ?
C21 C24 C27 C28 0.1(3) . . . . ?
C22 C24 C27 C28 -142.2(2) . . . . ?
C21 C24 C27 C26 142.38(19) . . . . ?
C22 C24 C27 C26 0.1(2) . . . . ?
C25 C25 C26 C44 -0.2(2) 7_565 . . . ?
C22 C25 C26 C44 142.1(2) . . . . ?
C25 C25 C26 C27 -142.47(13) 7_565 . . . ?
C22 C25 C26 C27 -0.2(2) . . . . ?
C28 C27 C26 C44 -0.2(3) . . . . ?
C24 C27 C26 C44 -142.5(2) . . . . ?
C28 C27 C26 C25 142.3(2) . . . . ?
C24 C27 C26 C25 0.0(2) . . . . ?
C25 C26 C44 C44 0.2(2) . . . 7_565 ?
C27 C26 C44 C44 137.79(16) . . . 7_565 ?
C25 C26 C44 C43 -137.9(2) . . . . ?
C27 C26 C44 C43 -0.3(3) . . . . ?
C28 C29 C30 C21 -0.8(3) . . . . ?
C38 C29 C30 C21 -138.9(2) . . . . ?
C28 C29 C30 C31 138.3(2) . . . . ?
C38 C29 C30 C31 0.2(3) . . . . ?
C24 C21 C30 C29 0.0(3) . . . . ?
C19 C21 C30 C29 143.54(18) . . . . ?
C24 C21 C30 C31 -143.61(18) . . . . ?
C19 C21 C30 C31 0.0(2) . . . . ?
C32 C31 C30 C29 0.5(3) . . . . ?
C18 C31 C30 C29 -144.31(18) . . . . ?
C32 C31 C30 C21 143.48(18) . . . . ?
C18 C31 C30 C21 -1.3(2) . . . . ?
C37 C36 C41 C41 0.8(2) . . . 7_565 ?
C35 C36 C41 C41 -137.85(15) . . . 7_565 ?
C37 C36 C41 C40 138.7(2) . . . . ?
C35 C36 C41 C40 0.0(3) . . . . ?
C39 C40 C41 C36 0.1(3) . . . . ?
C46 C40 C41 C36 -142.06(19) . . . . ?
C39 C40 C41 C41 142.62(15) . . . 7_565 ?
C46 C40 C41 C41 0.44(16) . . . 7_565 ?
C24 C27 C28 C29 -0.9(3) . . . . ?
C26 C27 C28 C29 -138.4(2) . . . . ?
C24 C27 C28 C42 138.4(2) . . . . ?
C26 C27 C28 C42 0.9(3) . . . . ?
C30 C29 C28 C27 1.3(3) . . . . ?
C38 C29 C28 C27 143.5(2) . . . . ?
C30 C29 C28 C42 -142.22(19) . . . . ?
C38 C29 C28 C42 0.0(2) . . . . ?
C43 C42 C28 C27 -1.1(3) . . . . ?
C39 C42 C28 C27 -143.4(2) . . . . ?
C43 C42 C28 C29 142.7(2) . . . . ?
C39 C42 C28 C29 0.4(2) . . . . ?
C39 C42 C43 C45 -0.6(3) . . . . ?
C28 C42 C43 C45 -137.9(2) . . . . ?
C39 C42 C43 C44 137.9(2) . . . . ?
C28 C42 C43 C44 0.6(3) . . . . ?
C46 C45 C43 C42 0.9(3) . . . . ?
C43 C45 C43 C42 142.15(18) 7_565 . . . ?
C46 C45 C43 C44 -142.4(2) . . . . ?
C43 C45 C43 C44 -1.2(3) 7_565 . . . ?
C26 C44 C43 C42 0.1(3) . . . . ?
C44 C44 C43 C42 -142.37(17) 7_565 . . . ?
C26 C44 C43 C45 143.2(2) . . . . ?
C44 C44 C43 C45 0.7(2) 7_565 . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C8 C7 C6 C5 -2.9(3) . . . . ?
C29 C38 C35 C32 -1.0(3) . . . . ?
C39 C38 C35 C32 -138.2(2) . . . . ?
C29 C38 C35 C36 138.05(19) . . . . ?
C39 C38 C35 C36 0.8(3) . . . . ?
C31 C32 C35 C38 1.7(3) . . . . ?
C33 C32 C35 C38 142.2(2) . . . . ?
C31 C32 C35 C36 -141.6(2) . . . . ?
C33 C32 C35 C36 -1.0(2) . . . . ?
C41 C36 C35 C38 -0.5(3) . . . . ?
C37 C36 C35 C38 -143.12(19) . . . . ?
C41 C36 C35 C32 143.38(19) . . . . ?
C37 C36 C35 C32 0.8(2) . . . . ?
C41 C36 C37 C37 -0.8(2) . . . 7_565 ?
C35 C36 C37 C37 142.22(13) . . . 7_565 ?
C41 C36 C37 C33 -143.25(19) . . . . ?
C35 C36 C37 C33 -0.2(2) . . . . ?
C34 C33 C37 C37 0.0(2) . . . 7_565 ?
C32 C33 C37 C37 -142.98(12) . . . 7_565 ?
C34 C33 C37 C36 142.6(2) . . . . ?
C32 C33 C37 C36 -0.4(2) . . . . ?
C5 C4 C9 C11 -39.2(3) . . . . ?
C3 C4 C9 C11 145.4(2) . . . . ?
C5 C4 C9 C10 84.2(2) . . . . ?
C3 C4 C9 C10 -91.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 986389'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_330k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.7040(15)
_cell_length_b                   18.3030(12)
_cell_length_c                   14.9839(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5129.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    330(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      330(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17911
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.26
_reflns_number_total             6352
_reflns_number_gt                3677
_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)+(0.0957P)²+2.1734P] 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         6352
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
N1 N 0.30059(9) 0.19093(9) 0.67448(12) 0.0389(4) Uani 1 1 d . . .
C1 C 0.26812(15) 0.2500 0.63865(19) 0.0347(6) Uani 1 2 d S . .
C15 C 0.20728(14) 0.2500 0.56975(19) 0.0339(6) Uani 1 2 d S . .
C20 C 0.21305(13) 0.18538(13) 0.50373(17) 0.0524(6) Uani 1 1 d . . .
C3 C 0.28006(11) 0.11472(11) 0.66627(15) 0.0424(5) Uani 1 1 d . . .
C8 C 0.31546(12) 0.07160(12) 0.60387(16) 0.0464(5) Uani 1 1 d . . .
C16 C 0.13381(18) 0.2500 0.6120(2) 0.0519(8) Uani 1 2 d S . .
C4 C 0.22745(13) 0.08938(14) 0.72504(18) 0.0548(6) Uani 1 1 d . . .
C23 C 0.23970(13) 0.21114(17) 0.41779(18) 0.0613(7) Uani 1 1 d . . .
C45 C -0.0194(2) 0.2500 0.1750(3) 0.0693(12) Uani 1 2 d S . .
C40 C -0.09763(14) 0.18645(16) 0.2808(2) 0.0656(8) Uani 1 1 d . . .
C18 C 0.10577(17) 0.12590(16) 0.5631(2) 0.0660(8) Uani 1 1 d . . .
C17 C 0.08829(15) 0.18785(19) 0.60864(18) 0.0657(8) Uani 1 1 d . . .
C46 C -0.07893(19) 0.2500 0.2279(3) 0.0542(9) Uani 1 2 d S . .
C2 C 0.35415(12) 0.21356(13) 0.73177(15) 0.0476(6) Uani 1 1 d . . .
H2 H 0.3846 0.1835 0.7643 0.057 Uiso 1 1 calc R . .
C7 C 0.29264(15) -0.00045(14) 0.5981(2) 0.0625(7) Uani 1 1 d . . .
H7 H 0.3147 -0.0318 0.5576 0.075 Uiso 1 1 calc R . .
C22 C 0.22418(15) 0.1721(2) 0.3393(2) 0.0769(10) Uani 1 1 d . . .
C21 C 0.15087(18) 0.08672(14) 0.4249(3) 0.0758(10) Uani 1 1 d . . .
C42 C 0.0090(2) 0.1264(2) 0.2213(2) 0.0792(10) Uani 1 1 d . . .
C19 C 0.16764(16) 0.12625(13) 0.5053(2) 0.0638(8) Uani 1 1 d . . .
C39 C -0.05442(19) 0.12520(17) 0.2785(2) 0.0796(10) Uani 1 1 d . . .
C34 C 0.01351(15) 0.2120(2) 0.61375(18) 0.0741(9) Uani 1 1 d . . .
C25 C 0.20880(15) 0.2114(2) 0.25848(19) 0.0811(10) Uani 1 1 d . . .
C5 C 0.20696(15) 0.01690(16) 0.7136(2) 0.0693(9) Uani 1 1 d . . .
H5 H 0.1712 -0.0023 0.7498 0.083 Uiso 1 1 calc R . .
C38 C -0.0377(2) 0.08556(16) 0.3586(3) 0.0833(11) Uani 1 1 d . . .
C12 C 0.37586(14) 0.09965(15) 0.5477(2) 0.0595(7) Uani 1 1 d . . .
H12 H 0.3708 0.1528 0.5435 0.071 Uiso 1 1 calc R . .
C31 C 0.0486(2) 0.08688(16) 0.5143(3) 0.0812(11) Uani 1 1 d . . .
C24 C 0.17891(19) 0.10905(19) 0.3430(3) 0.0793(10) Uani 1 1 d . . .
C29 C 0.0355(2) 0.06191(14) 0.3534(3) 0.0836(11) Uani 1 1 d . . .
C32 C -0.0201(2) 0.1080(2) 0.5180(3) 0.0874(12) Uani 1 1 d . . .
C33 C -0.03862(16) 0.1734(2) 0.5704(2) 0.0807(10) Uani 1 1 d . . .
C27 C 0.1333(2) 0.1075(2) 0.2646(3) 0.0929(13) Uani 1 1 d . . .
C36 C -0.11013(15) 0.1723(2) 0.4432(2) 0.0797(10) Uani 1 1 d . . .
C26 C 0.15281(18) 0.1737(2) 0.2101(2) 0.0859(11) Uani 1 1 d . . .
C44 C 0.10066(18) 0.2113(2) 0.16637(18) 0.0887(12) Uani 1 1 d . . .
C30 C 0.0785(2) 0.06257(13) 0.4309(3) 0.0783(10) Uani 1 1 d . . .
C41 C -0.12646(13) 0.21117(19) 0.3661(2) 0.0721(8) Uani 1 1 d . . .
C28 C 0.0649(2) 0.08598(19) 0.2703(3) 0.0932(13) Uani 1 1 d . . .
C43 C 0.02582(19) 0.1858(2) 0.1726(2) 0.0853(11) Uani 1 1 d . . .
C6 C 0.23793(17) -0.02655(16) 0.6511(2) 0.0745(10) Uani 1 1 d . . .
H6 H 0.2221 -0.0744 0.6439 0.089 Uiso 1 1 calc R . .
C35 C -0.06385(19) 0.1085(2) 0.4392(3) 0.0835(11) Uani 1 1 d . . .
C37 C -0.09413(13) 0.2120(2) 0.5231(2) 0.0777(10) Uani 1 1 d . . .
C9 C 0.19808(17) 0.1353(2) 0.8001(2) 0.0787(9) Uani 1 1 d . . .
H9 H 0.2040 0.1868 0.7837 0.094 Uiso 1 1 calc R . .
C13 C 0.44755(18) 0.0838(3) 0.5917(3) 0.1105(15) Uani 1 1 d . . .
H13A H 0.4482 0.1045 0.6506 0.166 Uiso 1 1 calc R . .
H13B H 0.4853 0.1049 0.5567 0.166 Uiso 1 1 calc R . .
H13C H 0.4544 0.0319 0.5956 0.166 Uiso 1 1 calc R . .
C14 C 0.37524(19) 0.0694(2) 0.4532(2) 0.0842(10) Uani 1 1 d . . .
H14A H 0.3881 0.0186 0.4544 0.126 Uiso 1 1 calc R . .
H14B H 0.4090 0.0958 0.4173 0.126 Uiso 1 1 calc R . .
H14C H 0.3283 0.0746 0.4282 0.126 Uiso 1 1 calc R . .
C10 C 0.2426(2) 0.1213(3) 0.8844(2) 0.1132(15) Uani 1 1 d . . .
H10A H 0.2361 0.0716 0.9033 0.170 Uiso 1 1 calc R . .
H10B H 0.2275 0.1537 0.9309 0.170 Uiso 1 1 calc R . .
H10C H 0.2923 0.1296 0.8715 0.170 Uiso 1 1 calc R . .
C11 C 0.1187(2) 0.1223(3) 0.8201(3) 0.1125(15) Uani 1 1 d . . .
H11A H 0.0910 0.1315 0.7673 0.169 Uiso 1 1 calc R . .
H11B H 0.1035 0.1548 0.8668 0.169 Uiso 1 1 calc R . .
H11C H 0.1118 0.0727 0.8388 0.169 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 C1 1.351(2) . ?
N1 C2 1.383(3) . ?
N1 C3 1.452(3) . ?
C1 N1 1.351(2) 7_565 ?
C1 C15 1.537(4) . ?
C15 C16 1.513(4) . ?
C15 C20 1.546(3) 7_565 ?
C15 C20 1.546(3) . ?
C20 C19 1.376(4) . ?
C20 C23 1.459(4) . ?
C3 C8 1.391(3) . ?
C3 C4 1.400(3) . ?
C8 C7 1.389(3) . ?
C8 C12 1.500(4) . ?
C16 C17 1.422(4) 7_565 ?
C16 C17 1.422(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.508(4) . ?
C23 C22 1.407(4) . ?
C23 C23 1.423(6) 7_565 ?
C45 C46 1.368(6) . ?
C45 C43 1.447(4) . ?
C45 C43 1.447(4) 7_565 ?
C40 C39 1.382(5) . ?
C40 C46 1.450(4) . ?
C40 C41 1.460(4) . ?
C18 C17 1.363(5) . ?
C18 C19 1.445(4) . ?
C18 C31 1.479(4) . ?
C17 C34 1.469(4) . ?
C46 C40 1.450(4) 7_565 ?
C2 C2 1.334(5) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.381(4) . ?
C7 H7 0.9300 . ?
C22 C24 1.432(5) . ?
C22 C25 1.438(5) . ?
C21 C24 1.396(5) . ?
C21 C30 1.426(5) . ?
C21 C19 1.440(4) . ?
C42 C43 1.348(5) . ?
C42 C39 1.464(5) . ?
C42 C28 1.476(5) . ?
C39 C38 1.438(5) . ?
C34 C33 1.369(4) . ?
C34 C34 1.389(7) 7_565 ?
C25 C25 1.414(8) 7_565 ?
C25 C26 1.449(5) . ?
C5 C6 1.359(5) . ?
C5 H5 0.9300 . ?
C38 C35 1.369(6) . ?
C38 C29 1.437(5) . ?
C12 C14 1.520(4) . ?
C12 C13 1.523(4) . ?
C12 H12 0.9800 . ?
C31 C32 1.343(5) . ?
C31 C30 1.440(5) . ?
C24 C27 1.453(5) . ?
C29 C30 1.413(5) . ?
C29 C28 1.431(6) . ?
C32 C35 1.437(5) . ?
C32 C33 1.472(6) . ?
C33 C37 1.442(5) . ?
C27 C28 1.341(6) . ?
C27 C26 1.505(6) . ?
C36 C41 1.390(4) . ?
C36 C37 1.433(5) . ?
C36 C35 1.454(5) . ?
C26 C44 1.362(5) . ?
C44 C44 1.417(8) 7_565 ?
C44 C43 1.478(5) . ?
C41 C41 1.422(7) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.390(7) 7_565 ?
C9 C11 1.534(5) . ?
C9 C10 1.534(5) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.43(18) . . ?
C1 N1 C3 128.03(18) . . ?
C2 N1 C3 122.14(17) . . ?
N1 C1 N1 106.3(2) . 7_565 ?
N1 C1 C15 126.86(12) . . ?
N1 C1 C15 126.86(12) 7_565 . ?
C16 C15 C1 113.1(2) . . ?
C16 C15 C20 109.34(17) . 7_565 ?
C1 C15 C20 112.22(16) . 7_565 ?
C16 C15 C20 109.34(18) . . ?
C1 C15 C20 112.23(16) . . ?
C20 C15 C20 99.8(3) 7_565 . ?
C19 C20 C23 118.7(2) . . ?
C19 C20 C15 123.2(2) . . ?
C23 C20 C15 110.0(2) . . ?
C8 C3 C4 124.7(2) . . ?
C8 C3 N1 118.4(2) . . ?
C4 C3 N1 116.8(2) . . ?
C7 C8 C3 115.8(2) . . ?
C7 C8 C12 121.4(2) . . ?
C3 C8 C12 122.8(2) . . ?
C17 C16 C17 106.3(3) 7_565 . ?
C17 C16 C15 121.9(2) 7_565 . ?
C17 C16 C15 121.9(2) . . ?
C5 C4 C3 115.6(3) . . ?
C5 C4 C9 121.5(3) . . ?
C3 C4 C9 122.7(2) . . ?
C22 C23 C23 120.6(2) . 7_565 ?
C22 C23 C20 120.2(3) . . ?
C23 C23 C20 108.85(15) 7_565 . ?
C46 C45 C43 119.3(3) . . ?
C46 C45 C43 119.3(3) . 7_565 ?
C43 C45 C43 108.4(4) . 7_565 ?
C39 C40 C46 119.7(3) . . ?
C39 C40 C41 119.3(3) . . ?
C46 C40 C41 108.6(3) . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 C31 118.4(3) . . ?
C19 C18 C31 106.6(3) . . ?
C18 C17 C16 122.7(3) . . ?
C18 C17 C34 120.3(3) . . ?
C16 C17 C34 109.1(3) . . ?
C45 C46 C40 120.9(2) . 7_565 ?
C45 C46 C40 120.9(2) . . ?
C40 C46 C40 106.7(4) 7_565 . ?
C2 C2 N1 107.43(12) 7_565 . ?
C2 C2 H2 126.3 7_565 . ?
N1 C2 H2 126.3 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C23 C22 C24 119.9(3) . . ?
C23 C22 C25 119.4(3) . . ?
C24 C22 C25 108.5(3) . . ?
C24 C21 C30 120.2(3) . . ?
C24 C21 C19 120.4(3) . . ?
C30 C21 C19 108.0(3) . . ?
C43 C42 C39 121.1(3) . . ?
C43 C42 C28 120.6(4) . . ?
C39 C42 C28 106.0(4) . . ?
C20 C19 C21 121.0(3) . . ?
C20 C19 C18 120.5(3) . . ?
C21 C19 C18 108.9(3) . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 C42 118.5(3) . . ?
C38 C39 C42 108.6(3) . . ?
C33 C34 C34 121.1(2) . 7_565 ?
C33 C34 C17 119.8(3) . . ?
C34 C34 C17 107.54(19) 7_565 . ?
C25 C25 C22 120.0(2) 7_565 . ?
C25 C25 C26 118.5(2) 7_565 . ?
C22 C25 C26 109.1(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C35 C38 C29 118.7(3) . . ?
C35 C38 C39 120.3(3) . . ?
C29 C38 C39 108.3(4) . . ?
C8 C12 C14 113.1(2) . . ?
C8 C12 C13 110.8(3) . . ?
C14 C12 C13 109.9(3) . . ?
C8 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 C18 122.2(4) . . ?
C30 C31 C18 107.3(3) . . ?
C21 C24 C22 119.5(3) . . ?
C21 C24 C27 119.0(4) . . ?
C22 C24 C27 109.4(4) . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 C38 119.7(4) . . ?
C28 C29 C38 108.7(3) . . ?
C31 C32 C35 120.9(4) . . ?
C31 C32 C33 118.7(3) . . ?
C35 C32 C33 107.4(3) . . ?
C34 C33 C37 119.5(4) . . ?
C34 C33 C32 120.4(3) . . ?
C37 C33 C32 107.8(3) . . ?
C28 C27 C24 120.9(4) . . ?
C28 C27 C26 120.2(4) . . ?
C24 C27 C26 106.3(4) . . ?
C41 C36 C37 118.7(3) . . ?
C41 C36 C35 120.5(3) . . ?
C37 C36 C35 108.5(3) . . ?
C44 C26 C25 121.2(4) . . ?
C44 C26 C27 119.6(3) . . ?
C25 C26 C27 106.7(3) . . ?
C26 C44 C44 120.4(2) . 7_565 ?
C26 C44 C43 119.2(4) . . ?
C44 C44 C43 108.4(2) 7_565 . ?
C29 C30 C21 119.5(4) . . ?
C29 C30 C31 119.6(3) . . ?
C21 C30 C31 109.1(3) . . ?
C36 C41 C41 120.8(2) . 7_565 ?
C36 C41 C40 119.2(3) . . ?
C41 C41 C40 108.05(18) 7_565 . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 C42 119.7(4) . . ?
C29 C28 C42 108.4(4) . . ?
C42 C43 C45 120.4(3) . . ?
C42 C43 C44 120.6(3) . . ?
C45 C43 C44 107.4(4) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C38 C35 C32 121.3(4) . . ?
C38 C35 C36 119.7(3) . . ?
C32 C35 C36 108.1(4) . . ?
C37 C37 C36 120.5(2) 7_565 . ?
C37 C37 C33 119.4(2) 7_565 . ?
C36 C37 C33 108.2(3) . . ?
C4 C9 C11 114.3(3) . . ?
C4 C9 C10 108.8(3) . . ?
C11 C9 C10 109.8(3) . . ?
C4 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -0.9(3) . . . 7_565 ?
C3 N1 C1 N1 171.85(15) . . . 7_565 ?
C2 N1 C1 C15 178.2(3) . . . . ?
C3 N1 C1 C15 -9.1(4) . . . . ?
N1 C1 C15 C16 90.5(3) . . . . ?
N1 C1 C15 C16 -90.5(3) 7_565 . . . ?
N1 C1 C15 C20 -145.2(2) . . . 7_565 ?
N1 C1 C15 C20 33.7(4) 7_565 . . 7_565 ?
N1 C1 C15 C20 -33.7(4) . . . . ?
N1 C1 C15 C20 145.2(2) 7_565 . . . ?
C16 C15 C20 C19 -18.4(3) . . . . ?
C1 C15 C20 C19 107.9(3) . . . . ?
C20 C15 C20 C19 -133.0(2) 7_565 . . . ?
C16 C15 C20 C23 129.7(2) . . . . ?
C1 C15 C20 C23 -104.0(2) . . . . ?
C20 C15 C20 C23 15.0(3) 7_565 . . . ?
C1 N1 C3 C8 98.9(3) . . . . ?
C2 N1 C3 C8 -89.2(3) . . . . ?
C1 N1 C3 C4 -83.6(3) . . . . ?
C2 N1 C3 C4 88.3(3) . . . . ?
C4 C3 C8 C7 3.8(3) . . . . ?
N1 C3 C8 C7 -178.95(19) . . . . ?
C4 C3 C8 C12 -174.6(2) . . . . ?
N1 C3 C8 C12 2.7(3) . . . . ?
C1 C15 C16 C17 109.4(3) . . . 7_565 ?
C20 C15 C16 C17 -16.4(4) 7_565 . . 7_565 ?
C20 C15 C16 C17 -124.7(2) . . . 7_565 ?
C1 C15 C16 C17 -109.4(3) . . . . ?
C20 C15 C16 C17 124.7(2) 7_565 . . . ?
C20 C15 C16 C17 16.4(4) . . . . ?
C8 C3 C4 C5 -4.9(3) . . . . ?
N1 C3 C4 C5 177.8(2) . . . . ?
C8 C3 C4 C9 171.1(2) . . . . ?
N1 C3 C4 C9 -6.3(3) . . . . ?
C19 C20 C23 C22 -5.6(3) . . . . ?
C15 C20 C23 C22 -155.3(2) . . . . ?
C19 C20 C23 C23 139.52(18) . . . 7_565 ?
C15 C20 C23 C23 -10.17(19) . . . 7_565 ?
C19 C18 C17 C16 -9.2(4) . . . . ?
C31 C18 C17 C16 -141.6(3) . . . . ?
C19 C18 C17 C34 136.4(3) . . . . ?
C31 C18 C17 C34 4.1(4) . . . . ?
C17 C16 C17 C18 142.4(2) 7_565 . . . ?
C15 C16 C17 C18 -3.9(4) . . . . ?
C17 C16 C17 C34 -6.6(4) 7_565 . . . ?
C15 C16 C17 C34 -152.8(3) . . . . ?
C43 C45 C46 C40 137.7(3) . . . 7_565 ?
C43 C45 C46 C40 0.7(5) 7_565 . . 7_565 ?
C43 C45 C46 C40 -0.7(5) . . . . ?
C43 C45 C46 C40 -137.7(3) 7_565 . . . ?
C39 C40 C46 C45 0.7(4) . . . . ?
C41 C40 C46 C45 142.5(3) . . . . ?
C39 C40 C46 C40 -142.8(2) . . . 7_565 ?
C41 C40 C46 C40 -1.0(4) . . . 7_565 ?
C1 N1 C2 C2 0.57(19) . . . 7_565 ?
C3 N1 C2 C2 -172.69(16) . . . 7_565 ?
C3 C8 C7 C6 0.3(4) . . . . ?
C12 C8 C7 C6 178.8(2) . . . . ?
C23 C23 C22 C24 -137.7(2) 7_565 . . . ?
C20 C23 C22 C24 3.4(4) . . . . ?
C23 C23 C22 C25 0.5(3) 7_565 . . . ?
C20 C23 C22 C25 141.6(3) . . . . ?
C23 C20 C19 C21 4.8(3) . . . . ?
C15 C20 C19 C21 150.3(2) . . . . ?
C23 C20 C19 C18 -137.8(2) . . . . ?
C15 C20 C19 C18 7.7(4) . . . . ?
C24 C21 C19 C20 -1.9(4) . . . . ?
C30 C21 C19 C20 -145.4(3) . . . . ?
C24 C21 C19 C18 144.6(3) . . . . ?
C30 C21 C19 C18 1.0(3) . . . . ?
C17 C18 C19 C20 7.3(4) . . . . ?
C31 C18 C19 C20 144.6(2) . . . . ?
C17 C18 C19 C21 -139.3(3) . . . . ?
C31 C18 C19 C21 -2.0(3) . . . . ?
C46 C40 C39 C38 138.0(3) . . . . ?
C41 C40 C39 C38 0.2(4) . . . . ?
C46 C40 C39 C42 -0.7(4) . . . . ?
C41 C40 C39 C42 -138.5(3) . . . . ?
C43 C42 C39 C40 0.8(4) . . . . ?
C28 C42 C39 C40 143.2(3) . . . . ?
C43 C42 C39 C38 -142.6(3) . . . . ?
C28 C42 C39 C38 -0.2(3) . . . . ?
C18 C17 C34 C33 -1.9(4) . . . . ?
C16 C17 C34 C33 147.9(3) . . . . ?
C18 C17 C34 C34 -145.7(2) . . . 7_565 ?
C16 C17 C34 C34 4.1(2) . . . 7_565 ?
C23 C22 C25 C25 -0.5(3) . . . 7_565 ?
C24 C22 C25 C25 141.95(18) . . . 7_565 ?
C23 C22 C25 C26 -142.0(3) . . . . ?
C24 C22 C25 C26 0.4(3) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C9 C4 C5 C6 -174.1(3) . . . . ?
C40 C39 C38 C35 -0.7(4) . . . . ?
C42 C39 C38 C35 141.5(3) . . . . ?
C40 C39 C38 C29 -141.9(3) . . . . ?
C42 C39 C38 C29 0.3(3) . . . . ?
C7 C8 C12 C14 38.8(3) . . . . ?
C3 C8 C12 C14 -142.9(2) . . . . ?
C7 C8 C12 C13 -85.1(3) . . . . ?
C3 C8 C12 C13 93.2(3) . . . . ?
C17 C18 C31 C32 -4.1(4) . . . . ?
C19 C18 C31 C32 -141.8(3) . . . . ?
C17 C18 C31 C30 140.0(3) . . . . ?
C19 C18 C31 C30 2.3(3) . . . . ?
C30 C21 C24 C22 138.7(3) . . . . ?
C19 C21 C24 C22 -0.5(4) . . . . ?
C30 C21 C24 C27 0.2(4) . . . . ?
C19 C21 C24 C27 -139.0(3) . . . . ?
C23 C22 C24 C21 -0.4(4) . . . . ?
C25 C22 C24 C21 -142.6(3) . . . . ?
C23 C22 C24 C27 141.8(3) . . . . ?
C25 C22 C24 C27 -0.5(3) . . . . ?
C35 C38 C29 C30 0.2(4) . . . . ?
C39 C38 C29 C30 142.1(3) . . . . ?
C35 C38 C29 C28 -142.2(3) . . . . ?
C39 C38 C29 C28 -0.3(3) . . . . ?
C30 C31 C32 C35 -1.7(4) . . . . ?
C18 C31 C32 C35 138.1(3) . . . . ?
C30 C31 C32 C33 -138.1(3) . . . . ?
C18 C31 C32 C33 1.8(5) . . . . ?
C34 C34 C33 C37 0.6(3) 7_565 . . . ?
C17 C34 C33 C37 -138.2(3) . . . . ?
C34 C34 C33 C32 138.3(2) 7_565 . . . ?
C17 C34 C33 C32 -0.5(4) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C35 C32 C33 C34 -141.1(3) . . . . ?
C31 C32 C33 C37 142.5(3) . . . . ?
C35 C32 C33 C37 0.9(3) . . . . ?
C21 C24 C27 C28 0.9(5) . . . . ?
C22 C24 C27 C28 -141.4(3) . . . . ?
C21 C24 C27 C26 142.7(3) . . . . ?
C22 C24 C27 C26 0.3(3) . . . . ?
C25 C25 C26 C44 -0.8(4) 7_565 . . . ?
C22 C25 C26 C44 141.4(3) . . . . ?
C25 C25 C26 C27 -142.44(19) 7_565 . . . ?
C22 C25 C26 C27 -0.2(3) . . . . ?
C28 C27 C26 C44 -0.3(5) . . . . ?
C24 C27 C26 C44 -142.4(3) . . . . ?
C28 C27 C26 C25 142.0(3) . . . . ?
C24 C27 C26 C25 -0.1(3) . . . . ?
C25 C26 C44 C44 0.8(4) . . . 7_565 ?
C27 C26 C44 C44 137.7(2) . . . 7_565 ?
C25 C26 C44 C43 -137.5(3) . . . . ?
C27 C26 C44 C43 -0.6(4) . . . . ?
C28 C29 C30 C21 -0.5(4) . . . . ?
C38 C29 C30 C21 -138.9(3) . . . . ?
C28 C29 C30 C31 138.5(3) . . . . ?
C38 C29 C30 C31 0.1(4) . . . . ?
C24 C21 C30 C29 -0.4(4) . . . . ?
C19 C21 C30 C29 143.3(3) . . . . ?
C24 C21 C30 C31 -143.2(3) . . . . ?
C19 C21 C30 C31 0.5(3) . . . . ?
C32 C31 C30 C29 0.7(4) . . . . ?
C18 C31 C30 C29 -144.5(3) . . . . ?
C32 C31 C30 C21 143.4(3) . . . . ?
C18 C31 C30 C21 -1.7(3) . . . . ?
C37 C36 C41 C41 0.8(3) . . . 7_565 ?
C35 C36 C41 C41 -137.2(2) . . . 7_565 ?
C37 C36 C41 C40 139.0(3) . . . . ?
C35 C36 C41 C40 1.1(4) . . . . ?
C39 C40 C41 C36 -0.3(4) . . . . ?
C46 C40 C41 C36 -142.4(3) . . . . ?
C39 C40 C41 C41 142.7(2) . . . 7_565 ?
C46 C40 C41 C41 0.6(2) . . . 7_565 ?
C24 C27 C28 C29 -1.8(5) . . . . ?
C26 C27 C28 C29 -138.4(3) . . . . ?
C24 C27 C28 C42 138.0(3) . . . . ?
C26 C27 C28 C42 1.5(5) . . . . ?
C30 C29 C28 C27 1.6(5) . . . . ?
C38 C29 C28 C27 144.1(3) . . . . ?
C30 C29 C28 C42 -142.3(3) . . . . ?
C38 C29 C28 C42 0.2(3) . . . . ?
C43 C42 C28 C27 -1.8(5) . . . . ?
C39 C42 C28 C27 -144.4(3) . . . . ?
C43 C42 C28 C29 142.6(3) . . . . ?
C39 C42 C28 C29 0.0(3) . . . . ?
C39 C42 C43 C45 -0.8(4) . . . . ?
C28 C42 C43 C45 -137.8(3) . . . . ?
C39 C42 C43 C44 137.9(3) . . . . ?
C28 C42 C43 C44 0.9(5) . . . . ?
C46 C45 C43 C42 0.8(5) . . . . ?
C43 C45 C43 C42 142.0(3) 7_565 . . . ?
C46 C45 C43 C44 -142.7(3) . . . . ?
C43 C45 C43 C44 -1.5(4) 7_565 . . . ?
C26 C44 C43 C42 0.3(5) . . . . ?
C44 C44 C43 C42 -142.5(3) 7_565 . . . ?
C26 C44 C43 C45 143.7(3) . . . . ?
C44 C44 C43 C45 0.9(3) 7_565 . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
C8 C7 C6 C5 -3.1(4) . . . . ?
C29 C38 C35 C32 -1.2(4) . . . . ?
C39 C38 C35 C32 -138.5(3) . . . . ?
C29 C38 C35 C36 138.7(3) . . . . ?
C39 C38 C35 C36 1.5(4) . . . . ?
C31 C32 C35 C38 2.0(5) . . . . ?
C33 C32 C35 C38 142.7(3) . . . . ?
C31 C32 C35 C36 -141.9(3) . . . . ?
C33 C32 C35 C36 -1.3(3) . . . . ?
C41 C36 C35 C38 -1.7(4) . . . . ?
C37 C36 C35 C38 -143.4(3) . . . . ?
C41 C36 C35 C32 143.0(3) . . . . ?
C37 C36 C35 C32 1.2(3) . . . . ?
C41 C36 C37 C37 -0.8(3) . . . 7_565 ?
C35 C36 C37 C37 141.74(19) . . . 7_565 ?
C41 C36 C37 C33 -143.2(3) . . . . ?
C35 C36 C37 C33 -0.7(3) . . . . ?
C34 C33 C37 C37 -0.6(3) . . . 7_565 ?
C32 C33 C37 C37 -143.01(19) . . . 7_565 ?
C34 C33 C37 C36 142.3(3) . . . . ?
C32 C33 C37 C36 -0.1(3) . . . . ?
C5 C4 C9 C11 -38.7(4) . . . . ?
C3 C4 C9 C11 145.6(3) . . . . ?
C5 C4 C9 C10 84.4(3) . . . . ?
C3 C4 C9 C10 -91.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 986390'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_380k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.7596(17)
_cell_length_b                   18.3558(13)
_cell_length_c                   14.9944(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5163.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    380(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      380(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18139
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.33
_reflns_number_total             6419
_reflns_number_gt                3173
_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)+(0.1408P)²+2.1023P] 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         6419
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2915
_refine_ls_wR_factor_gt          0.2336
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
N1 N 0.29947(12) 0.19110(12) 0.67540(15) 0.0477(6) Uani 1 1 d . . .
C1 C 0.2670(2) 0.2500 0.6395(3) 0.0436(8) Uani 1 2 d S . .
C15 C 0.20687(18) 0.2500 0.5705(2) 0.0398(8) Uani 1 2 d S . .
C20 C 0.21236(19) 0.1857(2) 0.5047(3) 0.0731(11) Uani 1 1 d . . .
C3 C 0.27949(15) 0.11494(15) 0.6667(2) 0.0522(7) Uani 1 1 d . . .
C8 C 0.31532(16) 0.07234(16) 0.6044(2) 0.0557(8) Uani 1 1 d . . .
C16 C 0.1333(3) 0.2500 0.6117(3) 0.0720(14) Uani 1 2 d S . .
C4 C 0.22723(18) 0.08921(19) 0.7252(2) 0.0665(9) Uani 1 1 d . . .
C23 C 0.23925(18) 0.2109(3) 0.4176(3) 0.0847(12) Uani 1 1 d . . .
C45 C -0.0190(3) 0.2500 0.1757(4) 0.0908(19) Uani 1 2 d S . .
C40 C -0.0964(2) 0.1871(3) 0.2803(3) 0.0880(13) Uani 1 1 d . . .
C18 C 0.1062(3) 0.1281(3) 0.5636(3) 0.0869(12) Uani 1 1 d . . .
C17 C 0.0877(2) 0.1891(3) 0.6091(3) 0.0939(15) Uani 1 1 d . . .
C46 C -0.0778(3) 0.2500 0.2274(4) 0.0674(13) Uani 1 2 d S . .
C2 C 0.35274(17) 0.21382(17) 0.7329(2) 0.0592(8) Uani 1 1 d . . .
H2 H 0.3830 0.1839 0.7656 0.071 Uiso 1 1 calc R . .
C7 C 0.2930(2) 0.00062(18) 0.5984(3) 0.0751(11) Uani 1 1 d . . .
H7 H 0.3153 -0.0304 0.5580 0.090 Uiso 1 1 calc R . .
C22 C 0.2235(2) 0.1721(4) 0.3394(3) 0.1064(18) Uani 1 1 d . . .
C21 C 0.1500(3) 0.0872(2) 0.4264(4) 0.0998(17) Uani 1 1 d . . .
C42 C 0.0091(4) 0.1275(3) 0.2216(4) 0.1097(18) Uani 1 1 d . . .
C19 C 0.1672(3) 0.12655(19) 0.5056(3) 0.0919(15) Uani 1 1 d . . .
C39 C -0.0542(3) 0.1260(2) 0.2792(4) 0.1072(18) Uani 1 1 d . . .
C34 C 0.0130(2) 0.2118(3) 0.6131(3) 0.1008(17) Uani 1 1 d . . .
C25 C 0.2085(2) 0.2106(3) 0.2597(3) 0.1090(19) Uani 1 1 d . . .
C5 C 0.2075(2) 0.0167(2) 0.7129(3) 0.0848(13) Uani 1 1 d . . .
H5 H 0.1719 -0.0029 0.7487 0.102 Uiso 1 1 calc R . .
C38 C -0.0373(4) 0.0867(2) 0.3581(5) 0.113(2) Uani 1 1 d . . .
C12 C 0.37559(18) 0.09991(19) 0.5489(3) 0.0717(10) Uani 1 1 d . . .
H12 H 0.3705 0.1530 0.5450 0.086 Uiso 1 1 calc R . .
C31 C 0.0486(4) 0.0879(3) 0.5146(5) 0.1113(19) Uani 1 1 d . . .
C24 C 0.1777(3) 0.1089(3) 0.3434(4) 0.1069(17) Uani 1 1 d . . .
C29 C 0.0350(4) 0.0629(2) 0.3543(5) 0.1110(19) Uani 1 1 d . . .
C32 C -0.0179(4) 0.1080(3) 0.5171(4) 0.119(2) Uani 1 1 d . . .
C33 C -0.0380(3) 0.1743(4) 0.5705(3) 0.1080(18) Uani 1 1 d . . .
C27 C 0.1317(4) 0.1069(4) 0.2658(5) 0.127(2) Uani 1 1 d . . .
C36 C -0.1089(2) 0.1725(4) 0.4432(4) 0.1065(17) Uani 1 1 d . . .
C26 C 0.1531(3) 0.1748(4) 0.2101(3) 0.116(2) Uani 1 1 d . . .
C44 C 0.1015(3) 0.2109(4) 0.1670(3) 0.123(2) Uani 1 1 d . . .
C30 C 0.0792(3) 0.06376(19) 0.4314(5) 0.1047(17) Uani 1 1 d . . .
C41 C -0.12514(19) 0.2115(3) 0.3665(3) 0.0960(14) Uani 1 1 d . . .
C28 C 0.0651(4) 0.0871(3) 0.2706(5) 0.132(3) Uani 1 1 d . . .
C43 C 0.0260(3) 0.1865(5) 0.1730(3) 0.122(2) Uani 1 1 d . . .
C6 C 0.2386(2) -0.0260(2) 0.6507(4) 0.0890(14) Uani 1 1 d . . .
H6 H 0.2230 -0.0737 0.6431 0.107 Uiso 1 1 calc R . .
C35 C -0.0622(3) 0.1082(3) 0.4391(5) 0.1114(19) Uani 1 1 d . . .
C37 C -0.0931(2) 0.2119(3) 0.5223(3) 0.1018(16) Uani 1 1 d . . .
C9 C 0.1971(2) 0.1345(3) 0.7993(3) 0.0956(14) Uani 1 1 d . . .
H9 H 0.2027 0.1859 0.7830 0.115 Uiso 1 1 calc R . .
C13 C 0.4467(2) 0.0844(4) 0.5938(4) 0.133(2) Uani 1 1 d . . .
H13A H 0.4452 0.1011 0.6545 0.199 Uiso 1 1 calc R . .
H13B H 0.4840 0.1093 0.5624 0.199 Uiso 1 1 calc R . .
H13C H 0.4558 0.0329 0.5929 0.199 Uiso 1 1 calc R . .
C14 C 0.3754(3) 0.0707(3) 0.4544(3) 0.1036(15) Uani 1 1 d . . .
H14A H 0.3910 0.0209 0.4546 0.155 Uiso 1 1 calc R . .
H14B H 0.4071 0.0992 0.4183 0.155 Uiso 1 1 calc R . .
H14C H 0.3280 0.0734 0.4305 0.155 Uiso 1 1 calc R . .
C10 C 0.2418(3) 0.1205(4) 0.8846(3) 0.138(2) Uani 1 1 d . . .
H10A H 0.2365 0.0706 0.9024 0.207 Uiso 1 1 calc R . .
H10B H 0.2254 0.1518 0.9316 0.207 Uiso 1 1 calc R . .
H10C H 0.2911 0.1304 0.8724 0.207 Uiso 1 1 calc R . .
C11 C 0.1176(3) 0.1211(4) 0.8202(4) 0.138(2) Uani 1 1 d . . .
H11A H 0.0893 0.1344 0.7694 0.207 Uiso 1 1 calc R . .
H11B H 0.1037 0.1500 0.8706 0.207 Uiso 1 1 calc R . .
H11C H 0.1104 0.0704 0.8334 0.207 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 C1 1.353(3) . ?
N1 C2 1.384(4) . ?
N1 C3 1.453(4) . ?
C1 N1 1.353(3) 7_565 ?
C1 C15 1.529(5) . ?
C15 C16 1.512(6) . ?
C15 C20 1.543(4) . ?
C15 C20 1.543(4) 7_565 ?
C20 C19 1.378(6) . ?
C20 C23 1.474(6) . ?
C3 C8 1.391(5) . ?
C3 C4 1.398(4) . ?
C8 C7 1.384(5) . ?
C8 C12 1.492(5) . ?
C16 C17 1.408(5) 7_565 ?
C16 C17 1.408(5) . ?
C4 C5 1.394(5) . ?
C4 C9 1.500(6) . ?
C23 C22 1.403(6) . ?
C23 C23 1.437(9) 7_565 ?
C45 C46 1.349(8) . ?
C45 C43 1.440(7) . ?
C45 C43 1.440(7) 7_565 ?
C40 C39 1.373(7) . ?
C40 C46 1.444(5) . ?
C40 C41 1.470(6) . ?
C18 C17 1.357(7) . ?
C18 C19 1.437(7) . ?
C18 C31 1.501(7) . ?
C17 C34 1.463(7) . ?
C46 C40 1.444(5) 7_565 ?
C2 C2 1.328(6) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.378(6) . ?
C7 H7 0.9300 . ?
C22 C25 1.417(7) . ?
C22 C24 1.444(8) . ?
C21 C30 1.397(7) . ?
C21 C24 1.407(7) . ?
C21 C19 1.426(6) . ?
C42 C43 1.343(9) . ?
C42 C39 1.469(8) . ?
C42 C28 1.481(8) . ?
C39 C38 1.420(7) . ?
C34 C33 1.340(7) . ?
C34 C34 1.401(11) 7_565 ?
C25 C26 1.437(7) . ?
C25 C25 1.447(12) 7_565 ?
C5 C6 1.350(6) . ?
C5 H5 0.9300 . ?
C38 C35 1.359(9) . ?
C38 C29 1.426(8) . ?
C12 C14 1.515(6) . ?
C12 C13 1.521(6) . ?
C12 H12 0.9800 . ?
C31 C32 1.300(8) . ?
C31 C30 1.444(8) . ?
C24 C27 1.451(8) . ?
C29 C30 1.422(8) . ?
C29 C28 1.446(9) . ?
C32 C35 1.435(8) . ?
C32 C33 1.505(9) . ?
C33 C37 1.438(7) . ?
C27 C28 1.303(9) . ?
C27 C26 1.553(9) . ?
C36 C41 1.388(7) . ?
C36 C37 1.421(7) . ?
C36 C35 1.472(8) . ?
C26 C44 1.340(7) . ?
C44 C44 1.436(13) 7_565 ?
C44 C43 1.488(9) . ?
C41 C41 1.412(10) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.399(11) 7_565 ?
C9 C11 1.543(7) . ?
C9 C10 1.550(7) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.4(2) . . ?
C1 N1 C3 128.1(2) . . ?
C2 N1 C3 122.1(2) . . ?
N1 C1 N1 106.1(3) 7_565 . ?
N1 C1 C15 126.96(16) 7_565 . ?
N1 C1 C15 126.96(16) . . ?
C16 C15 C1 113.4(3) . . ?
C16 C15 C20 108.8(2) . . ?
C1 C15 C20 112.6(2) . . ?
C16 C15 C20 108.8(2) . 7_565 ?
C1 C15 C20 112.6(2) . 7_565 ?
C20 C15 C20 99.9(4) . 7_565 ?
C19 C20 C23 117.8(4) . . ?
C19 C20 C15 123.8(4) . . ?
C23 C20 C15 110.5(3) . . ?
C8 C3 C4 124.8(3) . . ?
C8 C3 N1 118.5(3) . . ?
C4 C3 N1 116.7(3) . . ?
C7 C8 C3 115.6(3) . . ?
C7 C8 C12 121.0(3) . . ?
C3 C8 C12 123.3(3) . . ?
C17 C16 C17 105.0(5) 7_565 . ?
C17 C16 C15 122.9(3) 7_565 . ?
C17 C16 C15 122.9(3) . . ?
C5 C4 C3 115.2(4) . . ?
C5 C4 C9 121.8(4) . . ?
C3 C4 C9 122.9(3) . . ?
C22 C23 C23 120.5(3) . 7_565 ?
C22 C23 C20 120.6(5) . . ?
C23 C23 C20 108.3(2) 7_565 . ?
C46 C45 C43 119.7(4) . . ?
C46 C45 C43 119.7(4) . 7_565 ?
C43 C45 C43 108.2(8) . 7_565 ?
C39 C40 C46 120.5(5) . . ?
C39 C40 C41 118.1(5) . . ?
C46 C40 C41 109.1(4) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 C31 117.9(5) . . ?
C19 C18 C31 105.5(5) . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 C34 120.1(4) . . ?
C16 C17 C34 110.8(5) . . ?
C45 C46 C40 120.9(3) . . ?
C45 C46 C40 120.9(3) . 7_565 ?
C40 C46 C40 106.2(5) . 7_565 ?
C2 C2 N1 107.53(16) 7_565 . ?
C2 C2 H2 126.2 7_565 . ?
N1 C2 H2 126.2 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C23 C22 C25 119.5(6) . . ?
C23 C22 C24 119.9(5) . . ?
C25 C22 C24 108.5(5) . . ?
C30 C21 C24 119.1(5) . . ?
C30 C21 C19 109.1(6) . . ?
C24 C21 C19 120.6(5) . . ?
C43 C42 C39 121.7(5) . . ?
C43 C42 C28 120.3(7) . . ?
C39 C42 C28 105.8(7) . . ?
C20 C19 C21 122.0(5) . . ?
C20 C19 C18 118.7(4) . . ?
C21 C19 C18 109.5(5) . . ?
C40 C39 C38 122.3(6) . . ?
C40 C39 C42 117.2(5) . . ?
C38 C39 C42 108.5(6) . . ?
C33 C34 C34 121.0(4) . 7_565 ?
C33 C34 C17 121.1(5) . . ?
C34 C34 C17 106.5(3) 7_565 . ?
C22 C25 C26 110.6(6) . . ?
C22 C25 C25 119.9(3) . 7_565 ?
C26 C25 C25 117.2(4) . 7_565 ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C35 C38 C39 121.3(6) . . ?
C35 C38 C29 116.8(5) . . ?
C39 C38 C29 109.6(7) . . ?
C8 C12 C14 113.5(3) . . ?
C8 C12 C13 110.7(4) . . ?
C14 C12 C13 110.5(4) . . ?
C8 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 C18 122.5(6) . . ?
C30 C31 C18 106.7(5) . . ?
C21 C24 C22 119.0(5) . . ?
C21 C24 C27 118.8(6) . . ?
C22 C24 C27 110.0(6) . . ?
C30 C29 C38 121.2(7) . . ?
C30 C29 C28 118.3(6) . . ?
C38 C29 C28 108.2(6) . . ?
C31 C32 C35 122.2(7) . . ?
C31 C32 C33 119.0(5) . . ?
C35 C32 C33 106.7(6) . . ?
C34 C33 C37 120.3(6) . . ?
C34 C33 C32 119.4(5) . . ?
C37 C33 C32 107.5(5) . . ?
C28 C27 C24 122.2(8) . . ?
C28 C27 C26 120.1(6) . . ?
C24 C27 C26 104.9(6) . . ?
C41 C36 C37 118.3(6) . . ?
C41 C36 C35 120.7(5) . . ?
C37 C36 C35 108.5(5) . . ?
C44 C26 C25 123.1(7) . . ?
C44 C26 C27 118.0(6) . . ?
C25 C26 C27 106.0(5) . . ?
C26 C44 C44 119.6(4) . 7_565 ?
C26 C44 C43 120.6(6) . . ?
C44 C44 C43 107.5(4) 7_565 . ?
C21 C30 C29 120.9(6) . . ?
C21 C30 C31 109.2(5) . . ?
C29 C30 C31 118.3(6) . . ?
C36 C41 C41 121.1(3) . 7_565 ?
C36 C41 C40 119.3(5) . . ?
C41 C41 C40 107.8(3) 7_565 . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 C42 120.8(8) . . ?
C29 C28 C42 107.9(7) . . ?
C42 C43 C45 119.9(6) . . ?
C42 C43 C44 120.0(6) . . ?
C45 C43 C44 108.4(7) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C38 C35 C32 121.9(7) . . ?
C38 C35 C36 118.3(5) . . ?
C32 C35 C36 108.3(6) . . ?
C37 C37 C36 120.6(3) 7_565 . ?
C37 C37 C33 118.7(3) 7_565 . ?
C36 C37 C33 109.0(5) . . ?
C4 C9 C11 115.2(5) . . ?
C4 C9 C10 108.4(4) . . ?
C11 C9 C10 109.2(4) . . ?
C4 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -0.7(4) . . . 7_565 ?
C3 N1 C1 N1 172.5(2) . . . 7_565 ?
C2 N1 C1 C15 178.0(3) . . . . ?
C3 N1 C1 C15 -8.9(6) . . . . ?
N1 C1 C15 C16 -90.8(4) 7_565 . . . ?
N1 C1 C15 C16 90.8(4) . . . . ?
N1 C1 C15 C20 145.2(3) 7_565 . . . ?
N1 C1 C15 C20 -33.2(5) . . . . ?
N1 C1 C15 C20 33.2(5) 7_565 . . 7_565 ?
N1 C1 C15 C20 -145.2(3) . . . 7_565 ?
C16 C15 C20 C19 -18.8(4) . . . . ?
C1 C15 C20 C19 107.7(4) . . . . ?
C20 C15 C20 C19 -132.7(3) 7_565 . . . ?
C16 C15 C20 C23 129.3(3) . . . . ?
C1 C15 C20 C23 -104.2(3) . . . . ?
C20 C15 C20 C23 15.4(4) 7_565 . . . ?
C1 N1 C3 C8 98.8(4) . . . . ?
C2 N1 C3 C8 -88.9(4) . . . . ?
C1 N1 C3 C4 -84.0(4) . . . . ?
C2 N1 C3 C4 88.3(3) . . . . ?
C4 C3 C8 C7 4.0(4) . . . . ?
N1 C3 C8 C7 -179.0(3) . . . . ?
C4 C3 C8 C12 -174.0(3) . . . . ?
N1 C3 C8 C12 3.0(4) . . . . ?
C1 C15 C16 C17 109.1(4) . . . 7_565 ?
C20 C15 C16 C17 -124.9(4) . . . 7_565 ?
C20 C15 C16 C17 -17.0(5) 7_565 . . 7_565 ?
C1 C15 C16 C17 -109.1(4) . . . . ?
C20 C15 C16 C17 17.0(5) . . . . ?
C20 C15 C16 C17 124.9(4) 7_565 . . . ?
C8 C3 C4 C5 -5.2(5) . . . . ?
N1 C3 C4 C5 177.8(3) . . . . ?
C8 C3 C4 C9 171.5(3) . . . . ?
N1 C3 C4 C9 -5.5(4) . . . . ?
C19 C20 C23 C22 -4.9(5) . . . . ?
C15 C20 C23 C22 -155.1(3) . . . . ?
C19 C20 C23 C23 139.8(3) . . . 7_565 ?
C15 C20 C23 C23 -10.4(3) . . . 7_565 ?
C19 C18 C17 C16 -9.5(6) . . . . ?
C31 C18 C17 C16 -142.5(4) . . . . ?
C19 C18 C17 C34 136.0(4) . . . . ?
C31 C18 C17 C34 3.0(6) . . . . ?
C17 C16 C17 C18 143.2(4) 7_565 . . . ?
C15 C16 C17 C18 -4.4(6) . . . . ?
C17 C16 C17 C34 -5.2(6) 7_565 . . . ?
C15 C16 C17 C34 -152.8(4) . . . . ?
C43 C45 C46 C40 0.0(7) . . . . ?
C43 C45 C46 C40 -137.6(4) 7_565 . . . ?
C43 C45 C46 C40 137.6(4) . . . 7_565 ?
C43 C45 C46 C40 0.0(7) 7_565 . . 7_565 ?
C39 C40 C46 C45 0.3(6) . . . . ?
C41 C40 C46 C45 141.8(4) . . . . ?
C39 C40 C46 C40 -142.7(3) . . . 7_565 ?
C41 C40 C46 C40 -1.2(5) . . . 7_565 ?
C1 N1 C2 C2 0.4(3) . . . 7_565 ?
C3 N1 C2 C2 -173.2(2) . . . 7_565 ?
C3 C8 C7 C6 0.4(5) . . . . ?
C12 C8 C7 C6 178.4(3) . . . . ?
C23 C23 C22 C25 0.9(5) 7_565 . . . ?
C20 C23 C22 C25 141.3(4) . . . . ?
C23 C23 C22 C24 -137.4(4) 7_565 . . . ?
C20 C23 C22 C24 3.1(6) . . . . ?
C23 C20 C19 C21 4.1(5) . . . . ?
C15 C20 C19 C21 150.0(4) . . . . ?
C23 C20 C19 C18 -138.2(4) . . . . ?
C15 C20 C19 C18 7.8(5) . . . . ?
C30 C21 C19 C20 -144.8(4) . . . . ?
C24 C21 C19 C20 -1.5(6) . . . . ?
C30 C21 C19 C18 0.5(4) . . . . ?
C24 C21 C19 C18 143.8(4) . . . . ?
C17 C18 C19 C20 7.8(6) . . . . ?
C31 C18 C19 C20 145.6(4) . . . . ?
C17 C18 C19 C21 -138.8(4) . . . . ?
C31 C18 C19 C21 -1.0(4) . . . . ?
C46 C40 C39 C38 137.5(5) . . . . ?
C41 C40 C39 C38 -0.7(6) . . . . ?
C46 C40 C39 C42 -0.8(6) . . . . ?
C41 C40 C39 C42 -139.0(4) . . . . ?
C43 C42 C39 C40 1.1(6) . . . . ?
C28 C42 C39 C40 143.5(4) . . . . ?
C43 C42 C39 C38 -142.5(5) . . . . ?
C28 C42 C39 C38 -0.1(5) . . . . ?
C18 C17 C34 C33 -1.6(6) . . . . ?
C16 C17 C34 C33 147.1(4) . . . . ?
C18 C17 C34 C34 -145.4(3) . . . 7_565 ?
C16 C17 C34 C34 3.3(4) . . . 7_565 ?
C23 C22 C25 C26 -142.2(4) . . . . ?
C24 C22 C25 C26 0.3(5) . . . . ?
C23 C22 C25 C25 -0.9(5) . . . 7_565 ?
C24 C22 C25 C25 141.6(3) . . . 7_565 ?
C3 C4 C5 C6 2.0(5) . . . . ?
C9 C4 C5 C6 -174.7(4) . . . . ?
C40 C39 C38 C35 -0.1(7) . . . . ?
C42 C39 C38 C35 141.3(5) . . . . ?
C40 C39 C38 C29 -141.1(5) . . . . ?
C42 C39 C38 C29 0.3(5) . . . . ?
C7 C8 C12 C14 39.7(5) . . . . ?
C3 C8 C12 C14 -142.4(3) . . . . ?
C7 C8 C12 C13 -85.2(5) . . . . ?
C3 C8 C12 C13 92.7(4) . . . . ?
C17 C18 C31 C32 -2.5(7) . . . . ?
C19 C18 C31 C32 -142.2(5) . . . . ?
C17 C18 C31 C30 140.8(4) . . . . ?
C19 C18 C31 C30 1.1(4) . . . . ?
C30 C21 C24 C22 139.2(4) . . . . ?
C19 C21 C24 C22 -0.5(6) . . . . ?
C30 C21 C24 C27 0.5(6) . . . . ?
C19 C21 C24 C27 -139.2(4) . . . . ?
C23 C22 C24 C21 -0.4(6) . . . . ?
C25 C22 C24 C21 -142.7(4) . . . . ?
C23 C22 C24 C27 141.6(4) . . . . ?
C25 C22 C24 C27 -0.7(5) . . . . ?
C35 C38 C29 C30 -1.8(7) . . . . ?
C39 C38 C29 C30 141.2(5) . . . . ?
C35 C38 C29 C28 -143.3(5) . . . . ?
C39 C38 C29 C28 -0.3(5) . . . . ?
C30 C31 C32 C35 -1.1(7) . . . . ?
C18 C31 C32 C35 137.7(5) . . . . ?
C30 C31 C32 C33 -138.4(5) . . . . ?
C18 C31 C32 C33 0.4(7) . . . . ?
C34 C34 C33 C37 1.3(5) 7_565 . . . ?
C17 C34 C33 C37 -137.3(5) . . . . ?
C34 C34 C33 C32 138.1(4) 7_565 . . . ?
C17 C34 C33 C32 -0.5(6) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
C35 C32 C33 C34 -142.1(4) . . . . ?
C31 C32 C33 C37 142.9(5) . . . . ?
C35 C32 C33 C37 -0.4(5) . . . . ?
C21 C24 C27 C28 1.5(7) . . . . ?
C22 C24 C27 C28 -140.6(6) . . . . ?
C21 C24 C27 C26 142.9(5) . . . . ?
C22 C24 C27 C26 0.8(5) . . . . ?
C22 C25 C26 C44 140.6(5) . . . . ?
C25 C25 C26 C44 -1.9(6) 7_565 . . . ?
C22 C25 C26 C27 0.1(5) . . . . ?
C25 C25 C26 C27 -142.3(3) 7_565 . . . ?
C28 C27 C26 C44 -1.0(7) . . . . ?
C24 C27 C26 C44 -143.4(4) . . . . ?
C28 C27 C26 C25 141.8(5) . . . . ?
C24 C27 C26 C25 -0.5(5) . . . . ?
C25 C26 C44 C44 1.9(6) . . . 7_565 ?
C27 C26 C44 C44 138.0(4) . . . 7_565 ?
C25 C26 C44 C43 -135.7(6) . . . . ?
C27 C26 C44 C43 0.4(7) . . . . ?
C24 C21 C30 C29 -1.1(6) . . . . ?
C19 C21 C30 C29 142.8(4) . . . . ?
C24 C21 C30 C31 -143.7(4) . . . . ?
C19 C21 C30 C31 0.2(5) . . . . ?
C38 C29 C30 C21 -137.9(5) . . . . ?
C28 C29 C30 C21 -0.1(7) . . . . ?
C38 C29 C30 C31 1.4(6) . . . . ?
C28 C29 C30 C31 139.2(5) . . . . ?
C32 C31 C30 C21 143.8(4) . . . . ?
C18 C31 C30 C21 -0.8(5) . . . . ?
C32 C31 C30 C29 0.1(6) . . . . ?
C18 C31 C30 C29 -144.5(4) . . . . ?
C37 C36 C41 C41 0.8(5) . . . 7_565 ?
C35 C36 C41 C41 -137.0(4) . . . 7_565 ?
C37 C36 C41 C40 139.1(4) . . . . ?
C35 C36 C41 C40 1.4(6) . . . . ?
C39 C40 C41 C36 0.0(5) . . . . ?
C46 C40 C41 C36 -142.6(4) . . . . ?
C39 C40 C41 C41 143.3(3) . . . 7_565 ?
C46 C40 C41 C41 0.7(3) . . . 7_565 ?
C24 C27 C28 C29 -2.8(8) . . . . ?
C26 C27 C28 C29 -138.6(6) . . . . ?
C24 C27 C28 C42 137.4(6) . . . . ?
C26 C27 C28 C42 1.6(8) . . . . ?
C30 C29 C28 C27 2.1(7) . . . . ?
C38 C29 C28 C27 144.9(5) . . . . ?
C30 C29 C28 C42 -142.6(4) . . . . ?
C38 C29 C28 C42 0.2(5) . . . . ?
C43 C42 C28 C27 -1.6(8) . . . . ?
C39 C42 C28 C27 -144.6(6) . . . . ?
C43 C42 C28 C29 142.9(6) . . . . ?
C39 C42 C28 C29 -0.1(5) . . . . ?
C39 C42 C43 C45 -0.8(7) . . . . ?
C28 C42 C43 C45 -137.9(5) . . . . ?
C39 C42 C43 C44 138.1(5) . . . . ?
C28 C42 C43 C44 1.0(7) . . . . ?
C46 C45 C43 C42 0.3(7) . . . . ?
C43 C45 C43 C42 142.2(5) 7_565 . . . ?
C46 C45 C43 C44 -142.9(5) . . . . ?
C43 C45 C43 C44 -0.9(7) 7_565 . . . ?
C26 C44 C43 C42 -0.4(7) . . . . ?
C44 C44 C43 C42 -142.6(4) 7_565 . . . ?
C26 C44 C43 C45 142.7(5) . . . . ?
C44 C44 C43 C45 0.6(4) 7_565 . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C8 C7 C6 C5 -3.3(5) . . . . ?
C39 C38 C35 C32 -137.6(5) . . . . ?
C29 C38 C35 C32 0.8(7) . . . . ?
C39 C38 C35 C36 1.4(7) . . . . ?
C29 C38 C35 C36 139.8(4) . . . . ?
C31 C32 C35 C38 0.6(7) . . . . ?
C33 C32 C35 C38 142.4(5) . . . . ?
C31 C32 C35 C36 -141.9(5) . . . . ?
C33 C32 C35 C36 -0.2(5) . . . . ?
C41 C36 C35 C38 -2.1(6) . . . . ?
C37 C36 C35 C38 -143.5(4) . . . . ?
C41 C36 C35 C32 142.0(4) . . . . ?
C37 C36 C35 C32 0.6(5) . . . . ?
C41 C36 C37 C37 -0.8(5) . . . 7_565 ?
C35 C36 C37 C37 141.6(3) . . . 7_565 ?
C41 C36 C37 C33 -143.3(4) . . . . ?
C35 C36 C37 C33 -0.9(5) . . . . ?
C34 C33 C37 C37 -1.2(5) . . . 7_565 ?
C32 C33 C37 C37 -142.6(3) . . . 7_565 ?
C34 C33 C37 C36 142.1(4) . . . . ?
C32 C33 C37 C36 0.8(5) . . . . ?
C5 C4 C9 C11 -37.9(5) . . . . ?
C3 C4 C9 C11 145.7(4) . . . . ?
C5 C4 C9 C10 84.8(5) . . . . ?
C3 C4 C9 C10 -91.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 986391'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_430k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.810(2)
_cell_length_b                   18.4239(18)
_cell_length_c                   15.008(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5201.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    430(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      430(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18233
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.30
_reflns_number_total             6449
_reflns_number_gt                2617
_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)+(0.1264P)²+2.8433P] 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         6449
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.3047
_refine_ls_wR_factor_gt          0.2351
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.29829(14) 0.19132(14) 0.67670(17) 0.0576(7) Uani 1 1 d . . .
C1 C 0.2660(2) 0.2500 0.6405(3) 0.0532(10) Uani 1 2 d S . .
C15 C 0.2064(2) 0.2500 0.5710(3) 0.0486(10) Uani 1 2 d S . .
C20 C 0.2113(2) 0.1861(3) 0.5062(3) 0.0971(15) Uani 1 1 d . . .
C3 C 0.27909(18) 0.11506(18) 0.6672(2) 0.0640(9) Uani 1 1 d . . .
C8 C 0.31516(19) 0.07305(19) 0.6048(3) 0.0682(10) Uani 1 1 d . . .
C16 C 0.1332(3) 0.2500 0.6115(4) 0.093(2) Uani 1 2 d S . .
C4 C 0.2271(2) 0.0891(2) 0.7249(3) 0.0808(12) Uani 1 1 d . . .
C23 C 0.2379(2) 0.2103(3) 0.4181(4) 0.119(2) Uani 1 1 d . . .
C45 C -0.0184(5) 0.2500 0.1763(5) 0.125(3) Uani 1 2 d S . .
C40 C -0.0953(3) 0.1874(4) 0.2797(4) 0.1128(18) Uani 1 1 d . . .
C18 C 0.1071(4) 0.1312(4) 0.5636(5) 0.118(2) Uani 1 1 d . . .
C17 C 0.0870(3) 0.1905(5) 0.6099(3) 0.127(2) Uani 1 1 d . . .
C46 C -0.0766(3) 0.2500 0.2266(4) 0.0799(16) Uani 1 2 d S . .
C2 C 0.3513(2) 0.21353(19) 0.7339(2) 0.0727(10) Uani 1 1 d . . .
H2 H 0.3815 0.1836 0.7665 0.087 Uiso 1 1 calc R . .
C7 C 0.2931(3) 0.0011(2) 0.5986(3) 0.0926(14) Uani 1 1 d . . .
H7 H 0.3156 -0.0296 0.5584 0.111 Uiso 1 1 calc R . .
C22 C 0.2233(3) 0.1730(6) 0.3394(5) 0.145(3) Uani 1 1 d . . .
C21 C 0.1498(5) 0.0880(3) 0.4276(6) 0.134(3) Uani 1 1 d . . .
C42 C 0.0089(6) 0.1286(5) 0.2231(7) 0.157(4) Uani 1 1 d . . .
C19 C 0.1683(4) 0.1270(3) 0.5033(5) 0.135(3) Uani 1 1 d . . .
C39 C -0.0562(5) 0.1273(4) 0.2826(6) 0.148(3) Uani 1 1 d . . .
C34 C 0.0131(3) 0.2099(4) 0.6114(3) 0.139(3) Uani 1 1 d . . .
C25 C 0.2078(3) 0.2087(4) 0.2609(4) 0.143(3) Uani 1 1 d . . .
C5 C 0.2074(3) 0.0170(3) 0.7130(4) 0.1030(17) Uani 1 1 d . . .
H5 H 0.1718 -0.0026 0.7488 0.124 Uiso 1 1 calc R . .
C38 C -0.0378(6) 0.0879(3) 0.3579(8) 0.154(3) Uani 1 1 d . . .
C12 C 0.3755(2) 0.1010(2) 0.5500(3) 0.0853(12) Uani 1 1 d . . .
H12 H 0.3705 0.1538 0.5463 0.102 Uiso 1 1 calc R . .
C31 C 0.0489(6) 0.0897(5) 0.5160(8) 0.169(4) Uani 1 1 d . . .
C24 C 0.1754(4) 0.1086(4) 0.3426(7) 0.140(3) Uani 1 1 d . . .
C29 C 0.0346(6) 0.0643(3) 0.3557(8) 0.152(3) Uani 1 1 d . . .
C32 C -0.0148(6) 0.1070(5) 0.5146(6) 0.155(3) Uani 1 1 d . . .
C33 C -0.0374(3) 0.1766(5) 0.5709(4) 0.138(3) Uani 1 1 d . . .
C27 C 0.1294(6) 0.1060(5) 0.2665(7) 0.167(4) Uani 1 1 d . . .
C36 C -0.1078(3) 0.1736(6) 0.4436(5) 0.139(3) Uani 1 1 d . . .
C26 C 0.1528(4) 0.1774(6) 0.2094(4) 0.151(3) Uani 1 1 d . . .
C44 C 0.1015(4) 0.2090(5) 0.1686(3) 0.192(6) Uani 1 1 d . . .
C30 C 0.0801(5) 0.0648(3) 0.4291(7) 0.142(3) Uani 1 1 d . . .
C41 C -0.1238(2) 0.2109(4) 0.3669(5) 0.126(2) Uani 1 1 d . . .
C28 C 0.0651(7) 0.0885(5) 0.2691(9) 0.187(5) Uani 1 1 d . . .
C43 C 0.0261(4) 0.1869(7) 0.1737(5) 0.167(4) Uani 1 1 d . . .
C6 C 0.2387(3) -0.0256(3) 0.6506(5) 0.1097(18) Uani 1 1 d . . .
H6 H 0.2234 -0.0732 0.6428 0.132 Uiso 1 1 calc R . .
C35 C -0.0591(5) 0.1077(5) 0.4394(7) 0.145(3) Uani 1 1 d . . .
C37 C -0.0920(3) 0.2105(4) 0.5213(4) 0.134(3) Uani 1 1 d . . .
C9 C 0.1963(3) 0.1337(3) 0.7991(3) 0.1145(18) Uani 1 1 d . . .
H9 H 0.2009 0.1850 0.7826 0.137 Uiso 1 1 calc R . .
C13 C 0.4457(3) 0.0850(5) 0.5961(5) 0.160(3) Uani 1 1 d . . .
H13A H 0.4430 0.1001 0.6573 0.239 Uiso 1 1 calc R . .
H13B H 0.4832 0.1110 0.5667 0.239 Uiso 1 1 calc R . .
H13C H 0.4553 0.0338 0.5934 0.239 Uiso 1 1 calc R . .
C14 C 0.3760(3) 0.0717(3) 0.4555(4) 0.1254(19) Uani 1 1 d . . .
H14A H 0.3923 0.0223 0.4559 0.188 Uiso 1 1 calc R . .
H14B H 0.4072 0.1005 0.4194 0.188 Uiso 1 1 calc R . .
H14C H 0.3288 0.0736 0.4313 0.188 Uiso 1 1 calc R . .
C10 C 0.2406(4) 0.1212(5) 0.8853(4) 0.159(3) Uani 1 1 d . . .
H10A H 0.2392 0.0707 0.9010 0.238 Uiso 1 1 calc R . .
H10B H 0.2210 0.1496 0.9330 0.238 Uiso 1 1 calc R . .
H10C H 0.2889 0.1356 0.8750 0.238 Uiso 1 1 calc R . .
C11 C 0.1174(3) 0.1192(5) 0.8198(5) 0.175(3) Uani 1 1 d . . .
H11A H 0.0888 0.1349 0.7704 0.263 Uiso 1 1 calc R . .
H11B H 0.1039 0.1454 0.8723 0.263 Uiso 1 1 calc R . .
H11C H 0.1104 0.0682 0.8294 0.263 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 C1 1.354(4) . ?
N1 C2 1.379(4) . ?
N1 C3 1.458(4) . ?
C1 N1 1.354(4) 7_565 ?
C1 C15 1.531(6) . ?
C15 C16 1.504(7) . ?
C15 C20 1.531(5) 7_565 ?
C15 C20 1.531(5) . ?
C20 C19 1.356(8) . ?
C20 C23 1.481(7) . ?
C3 C8 1.392(5) . ?
C3 C4 1.391(5) . ?
C8 C7 1.392(5) . ?
C8 C12 1.492(6) . ?
C16 C17 1.399(7) 7_565 ?
C16 C17 1.399(7) . ?
C4 C5 1.391(6) . ?
C4 C9 1.501(7) . ?
C23 C22 1.395(8) . ?
C23 C23 1.465(12) 7_565 ?
C45 C46 1.329(10) . ?
C45 C43 1.434(9) . ?
C45 C43 1.434(9) 7_565 ?
C40 C39 1.332(9) . ?
C40 C46 1.445(7) . ?
C40 C41 1.478(8) . ?
C18 C17 1.350(9) . ?
C18 C19 1.467(9) . ?
C18 C31 1.515(11) . ?
C17 C34 1.435(8) . ?
C46 C40 1.445(7) 7_565 ?
C2 C2 1.344(7) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.377(7) . ?
C7 H7 0.9300 . ?
C22 C25 1.380(9) . ?
C22 C24 1.490(10) . ?
C21 C30 1.380(10) . ?
C21 C19 1.388(8) . ?
C21 C24 1.416(10) . ?
C42 C43 1.344(12) . ?
C42 C28 1.463(12) . ?
C42 C39 1.515(12) . ?
C39 C38 1.386(10) . ?
C34 C33 1.284(8) . ?
C34 C34 1.477(15) 7_565 ?
C25 C26 1.415(9) . ?
C25 C25 1.521(15) 7_565 ?
C5 C6 1.357(7) . ?
C5 H5 0.9300 . ?
C38 C35 1.338(11) . ?
C38 C29 1.431(12) . ?
C12 C14 1.518(7) . ?
C12 C13 1.520(7) . ?
C12 H12 0.9800 . ?
C31 C32 1.241(11) . ?
C31 C30 1.501(12) . ?
C24 C27 1.434(11) . ?
C29 C30 1.395(11) . ?
C29 C28 1.489(13) . ?
C32 C35 1.402(11) . ?
C32 C33 1.593(11) . ?
C33 C37 1.414(9) . ?
C27 C28 1.252(12) . ?
C27 C26 1.631(12) . ?
C36 C41 1.374(9) . ?
C36 C37 1.382(9) . ?
C36 C35 1.523(11) . ?
C26 C44 1.283(9) . ?
C44 C43 1.476(12) . ?
C44 C44 1.51(2) 7_565 ?
C41 C41 1.442(13) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.454(14) 7_565 ?
C9 C11 1.539(8) . ?
C9 C10 1.556(8) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 109.8(3) . . ?
C1 N1 C3 128.3(3) . . ?
C2 N1 C3 121.7(3) . . ?
N1 C1 N1 106.0(4) . 7_565 ?
N1 C1 C15 127.01(18) . . ?
N1 C1 C15 127.01(18) 7_565 . ?
C16 C15 C20 108.2(3) . 7_565 ?
C16 C15 C20 108.2(3) . . ?
C20 C15 C20 100.6(5) 7_565 . ?
C16 C15 C1 113.3(4) . . ?
C20 C15 C1 112.9(2) 7_565 . ?
C20 C15 C1 112.9(2) . . ?
C19 C20 C23 114.5(5) . . ?
C19 C20 C15 127.0(5) . . ?
C23 C20 C15 110.8(4) . . ?
C8 C3 C4 124.8(4) . . ?
C8 C3 N1 118.7(3) . . ?
C4 C3 N1 116.4(4) . . ?
C3 C8 C7 115.4(4) . . ?
C3 C8 C12 123.4(3) . . ?
C7 C8 C12 121.2(4) . . ?
C17 C16 C17 103.1(8) 7_565 . ?
C17 C16 C15 124.2(4) 7_565 . ?
C17 C16 C15 124.2(4) . . ?
C5 C4 C3 115.9(5) . . ?
C5 C4 C9 121.0(4) . . ?
C3 C4 C9 123.0(4) . . ?
C22 C23 C20 122.8(6) . . ?
C22 C23 C23 119.5(5) . 7_565 ?
C20 C23 C23 107.5(3) . 7_565 ?
C46 C45 C43 119.8(6) . . ?
C46 C45 C43 119.8(6) . 7_565 ?
C43 C45 C43 108.4(11) . 7_565 ?
C39 C40 C46 123.1(7) . . ?
C39 C40 C41 114.5(7) . . ?
C46 C40 C41 110.1(6) . . ?
C17 C18 C19 125.5(6) . . ?
C17 C18 C31 116.7(8) . . ?
C19 C18 C31 104.5(8) . . ?
C18 C17 C16 117.9(6) . . ?
C18 C17 C34 118.8(6) . . ?
C16 C17 C34 114.0(7) . . ?
C45 C46 C40 120.9(4) . . ?
C45 C46 C40 120.9(4) . 7_565 ?
C40 C46 C40 105.8(7) . 7_565 ?
C2 C2 N1 107.26(18) 7_565 . ?
C2 C2 H2 126.4 7_565 . ?
N1 C2 H2 126.4 . . ?
C6 C7 C8 121.7(5) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C25 C22 C23 122.0(9) . . ?
C25 C22 C24 106.3(7) . . ?
C23 C22 C24 118.9(7) . . ?
C30 C21 C19 112.7(9) . . ?
C30 C21 C24 114.9(7) . . ?
C19 C21 C24 120.9(8) . . ?
C43 C42 C28 119.3(12) . . ?
C43 C42 C39 122.2(8) . . ?
C28 C42 C39 107.3(11) . . ?
C20 C19 C21 126.2(8) . . ?
C20 C19 C18 114.0(5) . . ?
C21 C19 C18 109.6(7) . . ?
C40 C39 C38 126.8(11) . . ?
C40 C39 C42 114.5(7) . . ?
C38 C39 C42 106.7(9) . . ?
C33 C34 C17 126.2(8) . . ?
C33 C34 C34 118.5(5) . 7_565 ?
C17 C34 C34 104.4(4) . 7_565 ?
C22 C25 C26 115.2(8) . . ?
C22 C25 C25 118.5(5) . 7_565 ?
C26 C25 C25 114.1(5) . 7_565 ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C35 C38 C39 121.9(10) . . ?
C35 C38 C29 112.8(8) . . ?
C39 C38 C29 112.2(11) . . ?
C8 C12 C14 113.4(4) . . ?
C8 C12 C13 110.1(4) . . ?
C14 C12 C13 110.6(4) . . ?
C8 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C32 C31 C30 116.3(10) . . ?
C32 C31 C18 125.2(12) . . ?
C30 C31 C18 106.3(8) . . ?
C21 C24 C27 120.2(9) . . ?
C21 C24 C22 116.6(7) . . ?
C27 C24 C22 111.5(9) . . ?
C30 C29 C38 124.4(10) . . ?
C30 C29 C28 116.8(9) . . ?
C38 C29 C28 107.2(9) . . ?
C31 C32 C35 126.1(11) . . ?
C31 C32 C33 117.1(9) . . ?
C35 C32 C33 105.2(9) . . ?
C34 C33 C37 125.1(9) . . ?
C34 C33 C32 116.0(7) . . ?
C37 C33 C32 105.7(7) . . ?
C28 C27 C24 124.6(12) . . ?
C28 C27 C26 119.1(10) . . ?
C24 C27 C26 103.2(9) . . ?
C41 C36 C37 120.6(9) . . ?
C41 C36 C35 119.7(7) . . ?
C37 C36 C35 107.3(7) . . ?
C44 C26 C25 128.8(10) . . ?
C44 C26 C27 114.4(8) . . ?
C25 C26 C27 103.9(7) . . ?
C26 C44 C43 125.0(10) . . ?
C26 C44 C44 117.0(6) . 7_565 ?
C43 C44 C44 106.0(6) . 7_565 ?
C21 C30 C29 124.9(10) . . ?
C21 C30 C31 106.9(8) . . ?
C29 C30 C31 116.6(9) . . ?
C36 C41 C41 120.0(5) . 7_565 ?
C36 C41 C40 121.1(7) . . ?
C41 C41 C40 107.0(4) 7_565 . ?
C27 C28 C42 123.5(14) . . ?
C27 C28 C29 118.4(10) . . ?
C42 C28 C29 106.6(11) . . ?
C42 C43 C45 119.5(9) . . ?
C42 C43 C44 118.7(9) . . ?
C45 C43 C44 109.8(10) . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C38 C35 C32 123.8(10) . . ?
C38 C35 C36 115.8(8) . . ?
C32 C35 C36 109.3(9) . . ?
C36 C37 C33 112.5(7) . . ?
C36 C37 C37 119.5(5) . 7_565 ?
C33 C37 C37 116.2(5) . 7_565 ?
C4 C9 C11 115.2(6) . . ?
C4 C9 C10 109.2(5) . . ?
C11 C9 C10 108.9(5) . . ?
C4 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -1.1(5) . . . 7_565 ?
C3 N1 C1 N1 173.2(2) . . . 7_565 ?
C2 N1 C1 C15 177.5(4) . . . . ?
C3 N1 C1 C15 -8.2(7) . . . . ?
N1 C1 C15 C16 90.9(4) . . . . ?
N1 C1 C15 C16 -90.9(4) 7_565 . . . ?
N1 C1 C15 C20 -145.8(4) . . . 7_565 ?
N1 C1 C15 C20 32.5(6) 7_565 . . 7_565 ?
N1 C1 C15 C20 -32.5(6) . . . . ?
N1 C1 C15 C20 145.8(4) 7_565 . . . ?
C16 C15 C20 C19 -18.4(5) . . . . ?
C20 C15 C20 C19 -131.7(4) 7_565 . . . ?
C1 C15 C20 C19 107.8(5) . . . . ?
C16 C15 C20 C23 129.0(4) . . . . ?
C20 C15 C20 C23 15.6(5) 7_565 . . . ?
C1 C15 C20 C23 -104.9(3) . . . . ?
C1 N1 C3 C8 97.9(4) . . . . ?
C2 N1 C3 C8 -88.4(4) . . . . ?
C1 N1 C3 C4 -84.5(5) . . . . ?
C2 N1 C3 C4 89.2(4) . . . . ?
C4 C3 C8 C7 3.7(5) . . . . ?
N1 C3 C8 C7 -179.0(3) . . . . ?
C4 C3 C8 C12 -173.9(3) . . . . ?
N1 C3 C8 C12 3.5(5) . . . . ?
C20 C15 C16 C17 -17.1(6) 7_565 . . 7_565 ?
C20 C15 C16 C17 -125.3(5) . . . 7_565 ?
C1 C15 C16 C17 108.8(5) . . . 7_565 ?
C20 C15 C16 C17 125.3(5) 7_565 . . . ?
C20 C15 C16 C17 17.1(6) . . . . ?
C1 C15 C16 C17 -108.8(5) . . . . ?
C8 C3 C4 C5 -4.9(5) . . . . ?
N1 C3 C4 C5 177.7(3) . . . . ?
C8 C3 C4 C9 171.8(4) . . . . ?
N1 C3 C4 C9 -5.6(5) . . . . ?
C19 C20 C23 C22 -3.5(6) . . . . ?
C15 C20 C23 C22 -155.2(4) . . . . ?
C19 C20 C23 C23 141.3(3) . . . 7_565 ?
C15 C20 C23 C23 -10.4(3) . . . 7_565 ?
C19 C18 C17 C16 -9.9(8) . . . . ?
C31 C18 C17 C16 -144.5(6) . . . . ?
C19 C18 C17 C34 134.9(6) . . . . ?
C31 C18 C17 C34 0.3(8) . . . . ?
C17 C16 C17 C18 143.8(5) 7_565 . . . ?
C15 C16 C17 C18 -5.0(8) . . . . ?
C17 C16 C17 C34 -2.7(8) 7_565 . . . ?
C15 C16 C17 C34 -151.5(5) . . . . ?
C43 C45 C46 C40 0.8(8) . . . . ?
C43 C45 C46 C40 -137.5(5) 7_565 . . . ?
C43 C45 C46 C40 137.5(5) . . . 7_565 ?
C43 C45 C46 C40 -0.8(8) 7_565 . . 7_565 ?
C39 C40 C46 C45 0.6(8) . . . . ?
C41 C40 C46 C45 140.7(5) . . . . ?
C39 C40 C46 C40 -141.7(5) . . . 7_565 ?
C41 C40 C46 C40 -1.6(6) . . . 7_565 ?
C1 N1 C2 C2 0.7(3) . . . 7_565 ?
C3 N1 C2 C2 -174.1(2) . . . 7_565 ?
C3 C8 C7 C6 0.6(6) . . . . ?
C12 C8 C7 C6 178.2(4) . . . . ?
C20 C23 C22 C25 140.0(6) . . . . ?
C23 C23 C22 C25 -0.9(7) 7_565 . . . ?
C20 C23 C22 C24 3.8(7) . . . . ?
C23 C23 C22 C24 -137.1(5) 7_565 . . . ?
C23 C20 C19 C21 1.9(7) . . . . ?
C15 C20 C19 C21 148.2(5) . . . . ?
C23 C20 C19 C18 -139.4(5) . . . . ?
C15 C20 C19 C18 6.9(6) . . . . ?
C30 C21 C19 C20 -142.1(6) . . . . ?
C24 C21 C19 C20 -0.6(9) . . . . ?
C30 C21 C19 C18 0.5(7) . . . . ?
C24 C21 C19 C18 142.0(6) . . . . ?
C17 C18 C19 C20 9.0(8) . . . . ?
C31 C18 C19 C20 147.9(4) . . . . ?
C17 C18 C19 C21 -138.6(6) . . . . ?
C31 C18 C19 C21 0.3(6) . . . . ?
C46 C40 C39 C38 135.5(8) . . . . ?
C41 C40 C39 C38 -3.0(9) . . . . ?
C46 C40 C39 C42 -1.8(8) . . . . ?
C41 C40 C39 C42 -140.4(6) . . . . ?
C43 C42 C39 C40 1.8(9) . . . . ?
C28 C42 C39 C40 145.0(6) . . . . ?
C43 C42 C39 C38 -143.7(7) . . . . ?
C28 C42 C39 C38 -0.5(8) . . . . ?
C18 C17 C34 C33 -1.4(9) . . . . ?
C16 C17 C34 C33 144.7(6) . . . . ?
C18 C17 C34 C34 -144.4(5) . . . 7_565 ?
C16 C17 C34 C34 1.7(5) . . . 7_565 ?
C23 C22 C25 C26 -139.4(6) . . . . ?
C24 C22 C25 C26 1.5(6) . . . . ?
C23 C22 C25 C25 0.9(7) . . . 7_565 ?
C24 C22 C25 C25 141.7(4) . . . 7_565 ?
C3 C4 C5 C6 1.9(6) . . . . ?
C9 C4 C5 C6 -174.9(4) . . . . ?
C40 C39 C38 C35 0.2(11) . . . . ?
C42 C39 C38 C35 140.1(8) . . . . ?
C40 C39 C38 C29 -138.3(8) . . . . ?
C42 C39 C38 C29 1.7(8) . . . . ?
C3 C8 C12 C14 -143.0(4) . . . . ?
C7 C8 C12 C14 39.6(5) . . . . ?
C3 C8 C12 C13 92.6(5) . . . . ?
C7 C8 C12 C13 -84.8(5) . . . . ?
C17 C18 C31 C32 1.9(11) . . . . ?
C19 C18 C31 C32 -141.3(9) . . . . ?
C17 C18 C31 C30 142.3(7) . . . . ?
C19 C18 C31 C30 -0.9(7) . . . . ?
C30 C21 C24 C27 1.4(8) . . . . ?
C19 C21 C24 C27 -139.2(6) . . . . ?
C30 C21 C24 C22 141.4(6) . . . . ?
C19 C21 C24 C22 0.7(8) . . . . ?
C25 C22 C24 C21 -144.6(5) . . . . ?
C23 C22 C24 C21 -2.3(8) . . . . ?
C25 C22 C24 C27 -1.3(7) . . . . ?
C23 C22 C24 C27 141.0(6) . . . . ?
C35 C38 C29 C30 -3.0(9) . . . . ?
C39 C38 C29 C30 139.4(7) . . . . ?
C35 C38 C29 C28 -144.6(7) . . . . ?
C39 C38 C29 C28 -2.2(8) . . . . ?
C30 C31 C32 C35 -2.3(11) . . . . ?
C18 C31 C32 C35 134.7(9) . . . . ?
C30 C31 C32 C33 -139.8(7) . . . . ?
C18 C31 C32 C33 -2.7(12) . . . . ?
C17 C34 C33 C37 -134.8(7) . . . . ?
C34 C34 C33 C37 3.6(7) 7_565 . . . ?
C17 C34 C33 C32 0.5(8) . . . . ?
C34 C34 C33 C32 138.9(5) 7_565 . . . ?
C31 C32 C33 C34 1.6(9) . . . . ?
C35 C32 C33 C34 -143.9(6) . . . . ?
C31 C32 C33 C37 144.9(7) . . . . ?
C35 C32 C33 C37 -0.6(7) . . . . ?
C21 C24 C27 C28 2.3(11) . . . . ?
C22 C24 C27 C28 -139.5(9) . . . . ?
C21 C24 C27 C26 142.5(6) . . . . ?
C22 C24 C27 C26 0.6(7) . . . . ?
C22 C25 C26 C44 136.9(8) . . . . ?
C25 C25 C26 C44 -5.1(9) 7_565 . . . ?
C22 C25 C26 C27 -1.1(6) . . . . ?
C25 C25 C26 C27 -143.1(4) 7_565 . . . ?
C28 C27 C26 C44 -2.0(10) . . . . ?
C24 C27 C26 C44 -144.9(6) . . . . ?
C28 C27 C26 C25 143.1(7) . . . . ?
C24 C27 C26 C25 0.2(6) . . . . ?
C25 C26 C44 C43 -132.0(9) . . . . ?
C27 C26 C44 C43 2.5(9) . . . . ?
C25 C26 C44 C44 5.2(9) . . . 7_565 ?
C27 C26 C44 C44 139.7(5) . . . 7_565 ?
C19 C21 C30 C29 140.3(7) . . . . ?
C24 C21 C30 C29 -3.6(9) . . . . ?
C19 C21 C30 C31 -1.1(7) . . . . ?
C24 C21 C30 C31 -145.0(6) . . . . ?
C38 C29 C30 C21 -136.1(8) . . . . ?
C28 C29 C30 C21 2.2(10) . . . . ?
C38 C29 C30 C31 2.1(10) . . . . ?
C28 C29 C30 C31 140.4(8) . . . . ?
C32 C31 C30 C21 145.8(7) . . . . ?
C18 C31 C30 C21 1.2(7) . . . . ?
C32 C31 C30 C29 0.6(9) . . . . ?
C18 C31 C30 C29 -143.9(5) . . . . ?
C37 C36 C41 C41 0.4(7) . . . 7_565 ?
C35 C36 C41 C41 -137.0(5) . . . 7_565 ?
C37 C36 C41 C40 138.2(6) . . . . ?
C35 C36 C41 C40 0.8(8) . . . . ?
C39 C40 C41 C36 2.3(7) . . . . ?
C46 C40 C41 C36 -141.5(5) . . . . ?
C39 C40 C41 C41 144.8(4) . . . 7_565 ?
C46 C40 C41 C41 1.0(4) . . . 7_565 ?
C24 C27 C28 C42 134.6(10) . . . . ?
C26 C27 C28 C42 0.2(12) . . . . ?
C24 C27 C28 C29 -3.8(12) . . . . ?
C26 C27 C28 C29 -138.2(9) . . . . ?
C43 C42 C28 C27 1.2(13) . . . . ?
C39 C42 C28 C27 -143.3(10) . . . . ?
C43 C42 C28 C29 143.7(9) . . . . ?
C39 C42 C28 C29 -0.8(8) . . . . ?
C30 C29 C28 C27 1.6(11) . . . . ?
C38 C29 C28 C27 146.5(7) . . . . ?
C30 C29 C28 C42 -143.1(6) . . . . ?
C38 C29 C28 C42 1.8(8) . . . . ?
C28 C42 C43 C45 -139.6(7) . . . . ?
C39 C42 C43 C45 -0.5(11) . . . . ?
C28 C42 C43 C44 -0.8(11) . . . . ?
C39 C42 C43 C44 138.3(7) . . . . ?
C46 C45 C43 C42 -0.8(10) . . . . ?
C43 C45 C43 C42 141.7(8) 7_565 . . . ?
C46 C45 C43 C44 -143.0(6) . . . . ?
C43 C45 C43 C44 -0.4(10) 7_565 . . . ?
C26 C44 C43 C42 -1.3(11) . . . . ?
C44 C44 C43 C42 -142.2(7) 7_565 . . . ?
C26 C44 C43 C45 141.2(8) . . . . ?
C44 C44 C43 C45 0.2(6) 7_565 . . . ?
C4 C5 C6 C7 2.1(7) . . . . ?
C8 C7 C6 C5 -3.4(7) . . . . ?
C39 C38 C35 C32 -136.9(8) . . . . ?
C29 C38 C35 C32 1.3(9) . . . . ?
C39 C38 C35 C36 3.2(10) . . . . ?
C29 C38 C35 C36 141.4(6) . . . . ?
C31 C32 C35 C38 1.4(12) . . . . ?
C33 C32 C35 C38 142.8(7) . . . . ?
C31 C32 C35 C36 -140.8(8) . . . . ?
C33 C32 C35 C36 0.6(7) . . . . ?
C41 C36 C35 C38 -3.6(8) . . . . ?
C37 C36 C35 C38 -146.0(6) . . . . ?
C41 C36 C35 C32 142.0(6) . . . . ?
C37 C36 C35 C32 -0.4(7) . . . . ?
C41 C36 C37 C33 -142.0(6) . . . . ?
C35 C36 C37 C33 0.0(6) . . . . ?
C41 C36 C37 C37 -0.4(7) . . . 7_565 ?
C35 C36 C37 C37 141.6(4) . . . 7_565 ?
C34 C33 C37 C36 139.3(7) . . . . ?
C32 C33 C37 C36 0.4(6) . . . . ?
C34 C33 C37 C37 -3.6(7) . . . 7_565 ?
C32 C33 C37 C37 -142.5(4) . . . 7_565 ?
C5 C4 C9 C11 -37.2(6) . . . . ?
C3 C4 C9 C11 146.2(4) . . . . ?
C5 C4 C9 C10 85.6(6) . . . . ?
C3 C4 C9 C10 -90.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 986392'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_480k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   18.833(4)
_cell_length_b                   18.483(4)
_cell_length_c                   14.978(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5214(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    480(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      480(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18323
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.43
_reflns_number_total             6503
_reflns_number_gt                2021
_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)+(0.1634P)²+0.4261P] 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         6503
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.3476
_refine_ls_wR_factor_gt          0.2499
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.29688(16) 0.19190(15) 0.6780(2) 0.0755(9) Uani 1 1 d . . .
C1 C 0.2644(3) 0.2500 0.6414(3) 0.0652(13) Uani 1 2 d S . .
C15 C 0.2056(2) 0.2500 0.5717(3) 0.0613(12) Uani 1 2 d S . .
C20 C 0.2100(3) 0.1867(4) 0.5071(5) 0.131(2) Uani 1 1 d . . .
C3 C 0.2782(2) 0.1150(2) 0.6675(3) 0.0791(11) Uani 1 1 d . . .
C8 C 0.3149(2) 0.0737(2) 0.6054(3) 0.0857(12) Uani 1 1 d . . .
C16 C 0.1323(4) 0.2500 0.6118(5) 0.131(3) Uani 1 2 d S . .
C4 C 0.2262(3) 0.0889(3) 0.7245(4) 0.1044(16) Uani 1 1 d . . .
C23 C 0.2368(3) 0.2102(4) 0.4183(5) 0.160(4) Uani 1 1 d . . .
C45 C -0.0173(6) 0.2500 0.1761(6) 0.168(5) Uani 1 2 d S . .
C40 C -0.0940(4) 0.1871(5) 0.2782(6) 0.147(3) Uani 1 1 d . . .
C18 C 0.1109(6) 0.1339(5) 0.5612(7) 0.166(4) Uani 1 1 d . . .
C17 C 0.0860(4) 0.1910(7) 0.6090(5) 0.177(4) Uani 1 1 d . . .
C46 C -0.0758(4) 0.2500 0.2272(6) 0.103(2) Uani 1 2 d S . .
C2 C 0.3496(2) 0.2139(2) 0.7352(3) 0.0928(13) Uani 1 1 d . . .
H2 H 0.3797 0.1840 0.7679 0.111 Uiso 1 1 calc R . .
C7 C 0.2934(3) 0.0020(3) 0.5988(4) 0.1141(17) Uani 1 1 d . . .
H7 H 0.3163 -0.0285 0.5587 0.137 Uiso 1 1 calc R . .
C22 C 0.2232(4) 0.1747(9) 0.3384(7) 0.199(5) Uani 1 1 d . . .
C21 C 0.1495(8) 0.0896(4) 0.4283(10) 0.176(5) Uani 1 1 d . . .
C42 C 0.0058(10) 0.1313(6) 0.2246(10) 0.207(6) Uani 1 1 d . . .
C19 C 0.1718(6) 0.1286(4) 0.4987(8) 0.199(6) Uani 1 1 d . . .
C39 C -0.0581(7) 0.1284(5) 0.2858(9) 0.205(6) Uani 1 1 d . . .
C34 C 0.0118(4) 0.2096(6) 0.6103(4) 0.183(5) Uani 1 1 d . . .
C25 C 0.2071(4) 0.2075(5) 0.2625(6) 0.177(4) Uani 1 1 d . . .
C5 C 0.2070(3) 0.0165(4) 0.7122(5) 0.130(2) Uani 1 1 d . . .
H5 H 0.1714 -0.0034 0.7476 0.156 Uiso 1 1 calc R . .
C38 C -0.0394(9) 0.0891(5) 0.3604(13) 0.206(6) Uani 1 1 d . . .
C12 C 0.3751(2) 0.1019(3) 0.5515(4) 0.1043(15) Uani 1 1 d . . .
H12 H 0.3702 0.1546 0.5481 0.125 Uiso 1 1 calc R . .
C31 C 0.0536(10) 0.0955(12) 0.5165(19) 0.38(2) Uani 1 1 d . . .
C24 C 0.1739(7) 0.1099(6) 0.3415(12) 0.189(5) Uani 1 1 d . . .
C29 C 0.0333(10) 0.0663(4) 0.3548(13) 0.200(6) Uani 1 1 d . . .
C32 C -0.0042(12) 0.1018(6) 0.5113(8) 0.225(7) Uani 1 1 d . . .
C33 C -0.0362(4) 0.1728(8) 0.5672(6) 0.199(5) Uani 1 1 d . . .
C27 C 0.1244(10) 0.1037(8) 0.2674(9) 0.208(6) Uani 1 1 d . . .
C36 C -0.1061(5) 0.1761(10) 0.4469(8) 0.189(4) Uani 1 1 d . . .
C26 C 0.1531(6) 0.1792(9) 0.2097(6) 0.189(4) Uani 1 1 d . . .
C44 C 0.1017(6) 0.2086(8) 0.1701(5) 0.271(14) Uani 1 1 d . . .
C30 C 0.0794(11) 0.0676(4) 0.4289(12) 0.213(7) Uani 1 1 d . . .
C41 C -0.1219(3) 0.2100(5) 0.3671(8) 0.168(4) Uani 1 1 d . . .
C28 C 0.0638(11) 0.0911(10) 0.2700(17) 0.279(13) Uani 1 1 d . . .
C43 C 0.0278(6) 0.1861(10) 0.1744(7) 0.234(7) Uani 1 1 d . . .
C6 C 0.2388(4) -0.0251(3) 0.6504(6) 0.137(2) Uani 1 1 d . . .
H6 H 0.2239 -0.0726 0.6423 0.164 Uiso 1 1 calc R . .
C35 C -0.0568(8) 0.1081(7) 0.4370(12) 0.205(6) Uani 1 1 d . . .
C37 C -0.0905(4) 0.2093(5) 0.5220(6) 0.170(4) Uani 1 1 d . . .
C9 C 0.1952(3) 0.1328(4) 0.7991(5) 0.141(2) Uani 1 1 d . . .
H9 H 0.2001 0.1839 0.7830 0.170 Uiso 1 1 calc R . .
C13 C 0.4446(3) 0.0853(6) 0.5986(6) 0.197(4) Uani 1 1 d . . .
H13A H 0.4390 0.0928 0.6616 0.295 Uiso 1 1 calc R . .
H13B H 0.4811 0.1167 0.5762 0.295 Uiso 1 1 calc R . .
H13C H 0.4576 0.0359 0.5876 0.295 Uiso 1 1 calc R . .
C14 C 0.3753(4) 0.0730(4) 0.4577(5) 0.158(2) Uani 1 1 d . . .
H14A H 0.3916 0.0238 0.4580 0.237 Uiso 1 1 calc R . .
H14B H 0.4064 0.1018 0.4215 0.237 Uiso 1 1 calc R . .
H14C H 0.3280 0.0749 0.4338 0.237 Uiso 1 1 calc R . .
C10 C 0.2389(4) 0.1200(6) 0.8858(5) 0.201(4) Uani 1 1 d . . .
H10A H 0.2356 0.0700 0.9027 0.302 Uiso 1 1 calc R . .
H10B H 0.2203 0.1498 0.9328 0.302 Uiso 1 1 calc R . .
H10C H 0.2877 0.1323 0.8752 0.302 Uiso 1 1 calc R . .
C11 C 0.1162(4) 0.1189(6) 0.8199(5) 0.218(5) Uani 1 1 d . . .
H11A H 0.0875 0.1384 0.7728 0.328 Uiso 1 1 calc R . .
H11B H 0.1040 0.1417 0.8753 0.328 Uiso 1 1 calc R . .
H11C H 0.1081 0.0677 0.8245 0.328 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 C1 1.352(4) . ?
N1 C2 1.373(5) . ?
N1 C3 1.472(5) . ?
C1 N1 1.352(4) 7_565 ?
C1 C15 1.522(7) . ?
C15 C16 1.504(9) . ?
C15 C20 1.521(7) 7_565 ?
C15 C20 1.521(7) . ?
C20 C19 1.298(11) . ?
C20 C23 1.487(10) . ?
C3 C4 1.386(6) . ?
C3 C8 1.388(6) . ?
C8 C7 1.390(6) . ?
C8 C12 1.486(6) . ?
C16 C17 1.397(9) . ?
C16 C17 1.397(9) 7_565 ?
C4 C5 1.398(8) . ?
C4 C9 1.500(8) . ?
C23 C22 1.388(10) . ?
C23 C23 1.471(16) 7_565 ?
C45 C46 1.343(13) . ?
C45 C43 1.454(13) . ?
C45 C43 1.454(13) 7_565 ?
C40 C39 1.284(12) . ?
C40 C46 1.433(9) . ?
C40 C41 1.492(11) . ?
C18 C17 1.359(13) . ?
C18 C31 1.454(18) . ?
C18 C19 1.483(14) . ?
C17 C34 1.439(11) . ?
C46 C40 1.433(9) 7_565 ?
C2 C2 1.336(8) 7_565 ?
C2 H2 0.9300 . ?
C7 C6 1.379(8) . ?
C7 H7 0.9300 . ?
C22 C25 1.325(12) . ?
C22 C24 1.516(14) . ?
C21 C19 1.346(11) . ?
C21 C30 1.380(17) . ?
C21 C24 1.428(13) . ?
C42 C43 1.329(17) . ?
C42 C28 1.484(19) . ?
C42 C39 1.514(18) . ?
C39 C38 1.377(14) . ?
C34 C33 1.302(12) . ?
C34 C34 1.49(2) 7_565 ?
C25 C26 1.389(12) . ?
C25 C25 1.570(18) 7_565 ?
C5 C6 1.344(9) . ?
C5 H5 0.9300 . ?
C38 C35 1.244(18) . ?
C38 C29 1.435(17) . ?
C12 C14 1.502(8) . ?
C12 C13 1.519(8) . ?
C12 H12 0.9800 . ?
C31 C32 1.10(2) . ?
C31 C30 1.49(3) . ?
C24 C27 1.455(16) . ?
C29 C30 1.409(18) . ?
C29 C28 1.47(2) . ?
C32 C35 1.494(19) . ?
C32 C33 1.670(16) . ?
C33 C37 1.400(11) . ?
C27 C28 1.16(2) . ?
C27 C26 1.728(16) . ?
C36 C37 1.315(12) . ?
C36 C41 1.382(12) . ?
C36 C35 1.570(16) . ?
C26 C44 1.259(13) . ?
C44 C43 1.454(17) . ?
C44 C44 1.53(3) 7_565 ?
C41 C41 1.479(18) 7_565 ?
C6 H6 0.9300 . ?
C37 C37 1.504(18) 7_565 ?
C9 C11 1.540(9) . ?
C9 C10 1.555(9) . ?
C9 H9 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 N1 C2 110.2(3) . . ?
C1 N1 C3 128.0(3) . . ?
C2 N1 C3 121.6(3) . . ?
N1 C1 N1 105.2(4) . 7_565 ?
N1 C1 C15 127.4(2) . . ?
N1 C1 C15 127.4(2) 7_565 . ?
C16 C15 C20 107.7(4) . 7_565 ?
C16 C15 C20 107.7(4) . . ?
C20 C15 C20 100.6(7) 7_565 . ?
C16 C15 C1 113.2(4) . . ?
C20 C15 C1 113.3(3) 7_565 . ?
C20 C15 C1 113.3(3) . . ?
C19 C20 C23 110.1(8) . . ?
C19 C20 C15 131.8(8) . . ?
C23 C20 C15 111.3(6) . . ?
C4 C3 C8 125.0(4) . . ?
C4 C3 N1 116.1(4) . . ?
C8 C3 N1 118.9(3) . . ?
C3 C8 C7 115.3(5) . . ?
C3 C8 C12 123.5(4) . . ?
C7 C8 C12 121.2(5) . . ?
C17 C16 C17 102.6(11) . 7_565 ?
C17 C16 C15 124.1(6) . . ?
C17 C16 C15 124.1(6) 7_565 . ?
C3 C4 C5 115.8(6) . . ?
C3 C4 C9 123.0(5) . . ?
C5 C4 C9 121.0(6) . . ?
C22 C23 C23 118.2(8) . 7_565 ?
C22 C23 C20 124.7(9) . . ?
C23 C23 C20 107.0(4) 7_565 . ?
C46 C45 C43 119.3(9) . . ?
C46 C45 C43 119.3(9) . 7_565 ?
C43 C45 C43 108.5(16) . 7_565 ?
C39 C40 C46 127.3(10) . . ?
C39 C40 C41 110.3(10) . . ?
C46 C40 C41 109.2(9) . . ?
C17 C18 C31 111.4(17) . . ?
C17 C18 C19 130.5(9) . . ?
C31 C18 C19 104.7(16) . . ?
C18 C17 C16 114.0(7) . . ?
C18 C17 C34 121.8(9) . . ?
C16 C17 C34 114.8(11) . . ?
C45 C46 C40 120.1(5) . 7_565 ?
C45 C46 C40 120.1(5) . . ?
C40 C46 C40 108.5(11) 7_565 . ?
C2 C2 N1 107.2(2) 7_565 . ?
C2 C2 H2 126.4 7_565 . ?
N1 C2 H2 126.4 . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C25 C22 C23 124.5(14) . . ?
C25 C22 C24 104.3(10) . . ?
C23 C22 C24 117.4(11) . . ?
C19 C21 C30 116.8(15) . . ?
C19 C21 C24 118.1(14) . . ?
C30 C21 C24 113.0(11) . . ?
C43 C42 C28 114(2) . . ?
C43 C42 C39 128.1(13) . . ?
C28 C42 C39 106.9(17) . . ?
C20 C19 C21 133.8(14) . . ?
C20 C19 C18 108.3(7) . . ?
C21 C19 C18 106.7(12) . . ?
C40 C39 C38 130.6(17) . . ?
C40 C39 C42 109.6(10) . . ?
C38 C39 C42 107.8(14) . . ?
C33 C34 C17 122.8(11) . . ?
C33 C34 C34 121.5(7) . 7_565 ?
C17 C34 C34 103.8(6) . 7_565 ?
C22 C25 C26 118.9(11) . . ?
C22 C25 C25 117.2(8) . 7_565 ?
C26 C25 C25 112.2(8) . 7_565 ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C35 C38 C39 122.2(17) . . ?
C35 C38 C29 112.8(14) . . ?
C39 C38 C29 110.5(18) . . ?
C8 C12 C14 112.7(5) . . ?
C8 C12 C13 109.5(5) . . ?
C14 C12 C13 111.1(5) . . ?
C8 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C32 C31 C18 136(3) . . ?
C32 C31 C30 107(2) . . ?
C18 C31 C30 109.3(18) . . ?
C21 C24 C27 117.8(13) . . ?
C21 C24 C22 115.7(13) . . ?
C27 C24 C22 115.6(13) . . ?
C30 C29 C38 122.6(15) . . ?
C30 C29 C28 115.7(16) . . ?
C38 C29 C28 109.4(16) . . ?
C31 C32 C35 136(2) . . ?
C31 C32 C33 114(2) . . ?
C35 C32 C33 94.2(14) . . ?
C34 C33 C37 119.7(13) . . ?
C34 C33 C32 114.1(10) . . ?
C37 C33 C32 113.6(11) . . ?
C28 C27 C24 128.2(19) . . ?
C28 C27 C26 119.0(18) . . ?
C24 C27 C26 96.7(13) . . ?
C37 C36 C41 125.2(16) . . ?
C37 C36 C35 108.8(12) . . ?
C41 C36 C35 114.1(12) . . ?
C44 C26 C25 131.8(15) . . ?
C44 C26 C27 110.1(11) . . ?
C25 C26 C27 104.5(11) . . ?
C26 C44 C43 126.3(15) . . ?
C26 C44 C44 115.6(10) . 7_565 ?
C43 C44 C44 106.6(9) . 7_565 ?
C21 C30 C29 126.1(15) . . ?
C21 C30 C31 102.5(14) . . ?
C29 C30 C31 119.8(18) . . ?
C36 C41 C41 116.9(9) . 7_565 ?
C36 C41 C40 124.5(10) . . ?
C41 C41 C40 106.5(5) 7_565 . ?
C27 C28 C29 118(2) . . ?
C27 C28 C42 127(3) . . ?
C29 C28 C42 105.3(18) . . ?
C42 C43 C44 122.8(14) . . ?
C42 C43 C45 115.4(13) . . ?
C44 C43 C45 109.2(16) . . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C38 C35 C32 119.4(16) . . ?
C38 C35 C36 117.9(16) . . ?
C32 C35 C36 112.6(13) . . ?
C36 C37 C33 110.6(11) . . ?
C36 C37 C37 117.8(9) . 7_565 ?
C33 C37 C37 118.8(7) . 7_565 ?
C4 C9 C11 115.9(7) . . ?
C4 C9 C10 109.4(6) . . ?
C11 C9 C10 108.4(5) . . ?
C4 C9 H9 107.6 . . ?
C11 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 N1 C1 N1 -1.1(5) . . . 7_565 ?
C3 N1 C1 N1 174.2(3) . . . 7_565 ?
C2 N1 C1 C15 177.1(4) . . . . ?
C3 N1 C1 C15 -7.6(7) . . . . ?
N1 C1 C15 C16 91.1(5) . . . . ?
N1 C1 C15 C16 -91.1(5) 7_565 . . . ?
N1 C1 C15 C20 -145.8(5) . . . 7_565 ?
N1 C1 C15 C20 32.0(7) 7_565 . . 7_565 ?
N1 C1 C15 C20 -32.0(7) . . . . ?
N1 C1 C15 C20 145.8(5) 7_565 . . . ?
C16 C15 C20 C19 -18.6(8) . . . . ?
C20 C15 C20 C19 -131.2(6) 7_565 . . . ?
C1 C15 C20 C19 107.5(6) . . . . ?
C16 C15 C20 C23 128.9(4) . . . . ?
C20 C15 C20 C23 16.3(6) 7_565 . . . ?
C1 C15 C20 C23 -105.0(4) . . . . ?
C1 N1 C3 C4 -84.8(5) . . . . ?
C2 N1 C3 C4 89.9(4) . . . . ?
C1 N1 C3 C8 97.7(5) . . . . ?
C2 N1 C3 C8 -87.5(5) . . . . ?
C4 C3 C8 C7 3.6(6) . . . . ?
N1 C3 C8 C7 -179.1(3) . . . . ?
C4 C3 C8 C12 -173.9(4) . . . . ?
N1 C3 C8 C12 3.3(6) . . . . ?
C20 C15 C16 C17 124.4(6) 7_565 . . . ?
C20 C15 C16 C17 16.6(7) . . . . ?
C1 C15 C16 C17 -109.5(6) . . . . ?
C20 C15 C16 C17 -16.6(7) 7_565 . . 7_565 ?
C20 C15 C16 C17 -124.4(6) . . . 7_565 ?
C1 C15 C16 C17 109.5(6) . . . 7_565 ?
C8 C3 C4 C5 -4.8(6) . . . . ?
N1 C3 C4 C5 177.9(4) . . . . ?
C8 C3 C4 C9 171.2(5) . . . . ?
N1 C3 C4 C9 -6.1(6) . . . . ?
C19 C20 C23 C22 -0.4(8) . . . . ?
C15 C20 C23 C22 -155.2(6) . . . . ?
C19 C20 C23 C23 144.0(4) . . . 7_565 ?
C15 C20 C23 C23 -10.8(4) . . . 7_565 ?
C31 C18 C17 C16 -146.5(9) . . . . ?
C19 C18 C17 C16 -12.7(12) . . . . ?
C31 C18 C17 C34 -1.7(13) . . . . ?
C19 C18 C17 C34 132.1(9) . . . . ?
C17 C16 C17 C18 143.6(7) 7_565 . . . ?
C15 C16 C17 C18 -4.2(10) . . . . ?
C17 C16 C17 C34 -3.8(10) 7_565 . . . ?
C15 C16 C17 C34 -151.5(6) . . . . ?
C43 C45 C46 C40 138.2(6) . . . 7_565 ?
C43 C45 C46 C40 1.1(10) 7_565 . . 7_565 ?
C43 C45 C46 C40 -1.1(10) . . . . ?
C43 C45 C46 C40 -138.2(6) 7_565 . . . ?
C39 C40 C46 C45 4.0(11) . . . . ?
C41 C40 C46 C45 140.8(7) . . . . ?
C39 C40 C46 C40 -139.4(8) . . . 7_565 ?
C41 C40 C46 C40 -2.7(9) . . . 7_565 ?
C1 N1 C2 C2 0.7(3) . . . 7_565 ?
C3 N1 C2 C2 -174.9(3) . . . 7_565 ?
C3 C8 C7 C6 0.6(7) . . . . ?
C12 C8 C7 C6 178.2(5) . . . . ?
C23 C23 C22 C25 -3.2(11) 7_565 . . . ?
C20 C23 C22 C25 137.7(10) . . . . ?
C23 C23 C22 C24 -137.0(8) 7_565 . . . ?
C20 C23 C22 C24 3.8(10) . . . . ?
C23 C20 C19 C21 -4.2(12) . . . . ?
C15 C20 C19 C21 143.6(10) . . . . ?
C23 C20 C19 C18 -141.6(6) . . . . ?
C15 C20 C19 C18 6.2(9) . . . . ?
C30 C21 C19 C20 -135.6(13) . . . . ?
C24 C21 C19 C20 4.5(15) . . . . ?
C30 C21 C19 C18 2.3(11) . . . . ?
C24 C21 C19 C18 142.5(10) . . . . ?
C17 C18 C19 C20 12.0(11) . . . . ?
C31 C18 C19 C20 148.1(7) . . . . ?
C17 C18 C19 C21 -137.3(9) . . . . ?
C31 C18 C19 C21 -1.3(10) . . . . ?
C46 C40 C39 C38 132.0(12) . . . . ?
C41 C40 C39 C38 -4.4(13) . . . . ?
C46 C40 C39 C42 -5.3(11) . . . . ?
C41 C40 C39 C42 -141.7(7) . . . . ?
C43 C42 C39 C40 5.0(15) . . . . ?
C28 C42 C39 C40 146.6(8) . . . . ?
C43 C42 C39 C38 -142.3(13) . . . . ?
C28 C42 C39 C38 -0.6(12) . . . . ?
C18 C17 C34 C33 0.9(12) . . . . ?
C16 C17 C34 C33 145.5(8) . . . . ?
C18 C17 C34 C34 -142.1(7) . . . 7_565 ?
C16 C17 C34 C34 2.4(6) . . . 7_565 ?
C23 C22 C25 C26 -137.2(10) . . . . ?
C24 C22 C25 C26 1.5(9) . . . . ?
C23 C22 C25 C25 3.1(10) . . . 7_565 ?
C24 C22 C25 C25 141.8(6) . . . 7_565 ?
C3 C4 C5 C6 1.8(8) . . . . ?
C9 C4 C5 C6 -174.4(5) . . . . ?
C40 C39 C38 C35 -0.3(19) . . . . ?
C42 C39 C38 C35 137.6(14) . . . . ?
C40 C39 C38 C29 -136.8(13) . . . . ?
C42 C39 C38 C29 1.1(11) . . . . ?
C3 C8 C12 C14 -142.5(5) . . . . ?
C7 C8 C12 C14 40.0(6) . . . . ?
C3 C8 C12 C13 93.2(6) . . . . ?
C7 C8 C12 C13 -84.2(7) . . . . ?
C17 C18 C31 C32 1(3) . . . . ?
C19 C18 C31 C32 -144(2) . . . . ?
C17 C18 C31 C30 145.4(12) . . . . ?
C19 C18 C31 C30 0.0(12) . . . . ?
C19 C21 C24 C27 -142.8(9) . . . . ?
C30 C21 C24 C27 -1.3(11) . . . . ?
C19 C21 C24 C22 -0.1(12) . . . . ?
C30 C21 C24 C22 141.4(9) . . . . ?
C25 C22 C24 C21 -145.6(8) . . . . ?
C23 C22 C24 C21 -3.4(12) . . . . ?
C25 C22 C24 C27 -2.0(10) . . . . ?
C23 C22 C24 C27 140.1(9) . . . . ?
C35 C38 C29 C30 -1.6(13) . . . . ?
C39 C38 C29 C30 139.2(11) . . . . ?
C35 C38 C29 C28 -142.0(12) . . . . ?
C39 C38 C29 C28 -1.2(13) . . . . ?
C18 C31 C32 C35 125(3) . . . . ?
C30 C31 C32 C35 -19(3) . . . . ?
C18 C31 C32 C33 0(3) . . . . ?
C30 C31 C32 C33 -144.4(13) . . . . ?
C17 C34 C33 C37 -138.8(9) . . . . ?
C34 C34 C33 C37 -2.0(10) 7_565 . . . ?
C17 C34 C33 C32 0.6(10) . . . . ?
C34 C34 C33 C32 137.4(6) 7_565 . . . ?
C31 C32 C33 C34 -1.2(16) . . . . ?
C35 C32 C33 C34 -146.4(7) . . . . ?
C31 C32 C33 C37 140.7(14) . . . . ?
C35 C32 C33 C37 -4.5(9) . . . . ?
C21 C24 C27 C28 8.9(19) . . . . ?
C22 C24 C27 C28 -133.8(17) . . . . ?
C21 C24 C27 C26 144.3(8) . . . . ?
C22 C24 C27 C26 1.6(10) . . . . ?
C22 C25 C26 C44 134.5(13) . . . . ?
C25 C25 C26 C44 -7.7(14) 7_565 . . . ?
C22 C25 C26 C27 -0.5(9) . . . . ?
C25 C25 C26 C27 -142.7(6) 7_565 . . . ?
C28 C27 C26 C44 -5.7(15) . . . . ?
C24 C27 C26 C44 -146.6(8) . . . . ?
C28 C27 C26 C25 140.2(12) . . . . ?
C24 C27 C26 C25 -0.7(9) . . . . ?
C25 C26 C44 C43 -130.1(15) . . . . ?
C27 C26 C44 C43 3.1(13) . . . . ?
C25 C26 C44 C44 7.9(14) . . . 7_565 ?
C27 C26 C44 C44 141.1(6) . . . 7_565 ?
C19 C21 C30 C29 140.0(11) . . . . ?
C24 C21 C30 C29 -2.0(13) . . . . ?
C19 C21 C30 C31 -2.2(12) . . . . ?
C24 C21 C30 C31 -144.3(10) . . . . ?
C38 C29 C30 C21 -138.3(12) . . . . ?
C28 C29 C30 C21 -0.2(16) . . . . ?
C38 C29 C30 C31 -1.8(16) . . . . ?
C28 C29 C30 C31 136.4(15) . . . . ?
C32 C31 C30 C21 156.0(11) . . . . ?
C18 C31 C30 C21 1.2(13) . . . . ?
C32 C31 C30 C29 10.7(18) . . . . ?
C18 C31 C30 C29 -144.1(10) . . . . ?
C37 C36 C41 C41 -0.7(11) . . . 7_565 ?
C35 C36 C41 C41 -139.2(8) . . . 7_565 ?
C37 C36 C41 C40 136.7(11) . . . . ?
C35 C36 C41 C40 -1.8(12) . . . . ?
C39 C40 C41 C36 5.1(10) . . . . ?
C46 C40 C41 C36 -139.4(8) . . . . ?
C39 C40 C41 C41 146.1(5) . . . 7_565 ?
C46 C40 C41 C41 1.6(5) . . . 7_565 ?
C24 C27 C28 C29 -11(2) . . . . ?
C26 C27 C28 C29 -138.6(15) . . . . ?
C24 C27 C28 C42 130.6(19) . . . . ?
C26 C27 C28 C42 3(2) . . . . ?
C30 C29 C28 C27 6.8(18) . . . . ?
C38 C29 C28 C27 150.2(13) . . . . ?
C30 C29 C28 C42 -142.7(10) . . . . ?
C38 C29 C28 C42 0.7(13) . . . . ?
C43 C42 C28 C27 2(2) . . . . ?
C39 C42 C28 C27 -145.9(17) . . . . ?
C43 C42 C28 C29 147.5(13) . . . . ?
C39 C42 C28 C29 -0.1(13) . . . . ?
C28 C42 C43 C44 -4.7(17) . . . . ?
C39 C42 C43 C44 134.6(12) . . . . ?
C28 C42 C43 C45 -142.2(10) . . . . ?
C39 C42 C43 C45 -2.9(17) . . . . ?
C26 C44 C43 C42 1.9(18) . . . . ?
C44 C44 C43 C42 -139.1(11) 7_565 . . . ?
C26 C44 C43 C45 141.6(11) . . . . ?
C44 C44 C43 C45 0.6(9) 7_565 . . . ?
C46 C45 C43 C42 0.8(13) . . . . ?
C43 C45 C43 C42 142.0(11) 7_565 . . . ?
C46 C45 C43 C44 -142.2(8) . . . . ?
C43 C45 C43 C44 -1.0(14) 7_565 . . . ?
C4 C5 C6 C7 2.2(9) . . . . ?
C8 C7 C6 C5 -3.4(8) . . . . ?
C39 C38 C35 C32 -138.5(12) . . . . ?
C29 C38 C35 C32 -2.9(13) . . . . ?
C39 C38 C35 C36 4.3(17) . . . . ?
C29 C38 C35 C36 139.9(10) . . . . ?
C31 C32 C35 C38 17(3) . . . . ?
C33 C32 C35 C38 148.8(10) . . . . ?
C31 C32 C35 C36 -127(2) . . . . ?
C33 C32 C35 C36 4.1(10) . . . . ?
C37 C36 C35 C38 -148.2(10) . . . . ?
C41 C36 C35 C38 -3.1(14) . . . . ?
C37 C36 C35 C32 -3.0(11) . . . . ?
C41 C36 C35 C32 142.2(9) . . . . ?
C41 C36 C37 C33 -140.6(10) . . . . ?
C35 C36 C37 C33 -0.3(9) . . . . ?
C41 C36 C37 C37 0.7(11) . . . 7_565 ?
C35 C36 C37 C37 141.0(7) . . . 7_565 ?
C34 C33 C37 C36 142.9(8) . . . . ?
C32 C33 C37 C36 3.2(9) . . . . ?
C34 C33 C37 C37 2.0(9) . . . 7_565 ?
C32 C33 C37 C37 -137.7(7) . . . 7_565 ?
C3 C4 C9 C11 146.2(5) . . . . ?
C5 C4 C9 C11 -38.0(8) . . . . ?
C3 C4 C9 C10 -90.8(6) . . . . ?
C5 C4 C9 C10 85.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        28.43
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 986393'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a11222011_130m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct,
 chloronaphthalene (two molecules) solvate 
;
_chemical_name_common            'IDipp-C60, (CNPT)2'
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2, 2(Cl1 C10 H7)'
_chemical_formula_sum            'C107 H50 Cl2 N2'
_chemical_formula_weight         1434.39

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'
Cl Cl 0.1484 0.1585 '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                   12.6739(15)
_cell_length_b                   14.0712(16)
_cell_length_c                   19.438(2)
_cell_angle_alpha                102.258(3)
_cell_angle_beta                 97.661(3)
_cell_angle_gamma                104.351(3)
_cell_volume                     3217.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25665
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         28.57
_reflns_number_total             15331
_reflns_number_gt                9625
_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.  The highest residual peaks
 are in the fullerene moiety, indicating disorder.  Disorder is also
 suggested by ADP analysis.  One chloronaphthalene is disordered; disorder 
 is indicated for the other chloronaphthalene [deepest hole 0.53 A from
 CL1A].
;
_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)+(0.2000P)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         15331
_refine_ls_number_parameters     930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.1490
_refine_ls_wR_factor_ref         0.4644
_refine_ls_wR_factor_gt          0.4171
_refine_ls_goodness_of_fit_ref   1.736
_refine_ls_restrained_S_all      1.736
_refine_ls_shift/su_max          0.004
_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
Cl1A Cl -0.00079(17) 0.3684(2) 0.11379(13) 0.0920(8) Uani 1 1 d . . .
C90 C 0.1221(2) 0.4405(3) 0.1066(2) 0.068(2) Uani 1 1 d G . .
C91 C 0.1321(4) 0.5339(3) 0.0924(2) 0.089(3) Uani 1 1 d G . .
H91 H 0.0686 0.5579 0.0863 0.107 Uiso 1 1 calc R . .
C92 C 0.2375(4) 0.5945(3) 0.0868(2) 0.094(3) Uani 1 1 d G . .
H92 H 0.2435 0.6588 0.0770 0.113 Uiso 1 1 calc R . .
C93 C 0.3315(3) 0.5608(2) 0.0956(2) 0.072(2) Uani 1 1 d G . .
H93 H 0.4010 0.6020 0.0915 0.087 Uiso 1 1 calc R . .
C94 C 0.3239(2) 0.4648(2) 0.11059(14) 0.0614(18) Uani 1 1 d G . .
C95 C 0.4199(2) 0.4281(3) 0.1204(2) 0.067(2) Uani 1 1 d G . .
H95 H 0.4903 0.4684 0.1170 0.080 Uiso 1 1 calc R . .
C96 C 0.4099(3) 0.3347(3) 0.1346(2) 0.0610(19) Uani 1 1 d G . .
H96 H 0.4734 0.3106 0.1407 0.073 Uiso 1 1 calc R . .
C97 C 0.3045(4) 0.2741(3) 0.1402(2) 0.098(4) Uani 1 1 d G . .
H97 H 0.2985 0.2098 0.1500 0.118 Uiso 1 1 calc R . .
C98 C 0.2105(3) 0.3077(2) 0.13145(19) 0.067(2) Uani 1 1 d G . .
H98 H 0.1410 0.2666 0.1355 0.080 Uiso 1 1 calc R . .
C99 C 0.2181(2) 0.4038(2) 0.11643(13) 0.0440(13) Uani 1 1 d G . .
Cl2A Cl 0.5278(4) 0.5106(2) 0.3699(3) 0.099(2) Uani 0.553(6) 1 d PG A 1
C100 C 0.4791(3) 0.6122(2) 0.36042(19) 0.053(3) Uiso 0.553(6) 1 d PG A 1
C101 C 0.3969(4) 0.6007(3) 0.3026(2) 0.051(3) Uiso 0.553(6) 1 d PG A 1
H101 H 0.3667 0.5368 0.2686 0.061 Uiso 0.553(6) 1 calc PR A 1
C102 C 0.3570(5) 0.6847(4) 0.2938(3) 0.041(2) Uiso 0.553(6) 1 d PG A 1
H102 H 0.3004 0.6760 0.2538 0.049 Uiso 0.553(6) 1 calc PR A 1
C103 C 0.4000(5) 0.7789(3) 0.3430(3) 0.048(3) Uiso 0.553(6) 1 d PG A 1
H103 H 0.3728 0.8341 0.3362 0.057 Uiso 0.553(6) 1 calc PR A 1
C104 C 0.4848(4) 0.7930(2) 0.4034(2) 0.059(5) Uiso 0.553(6) 1 d PG A 1
C105 C 0.5305(5) 0.8895(2) 0.4555(3) 0.054(3) Uiso 0.553(6) 1 d PG A 1
H105 H 0.5039 0.9455 0.4500 0.064 Uiso 0.553(6) 1 calc PR A 1
C106 C 0.6126(5) 0.9010(3) 0.5133(3) 0.056(3) Uiso 0.553(6) 1 d PG A 1
H106 H 0.6428 0.9649 0.5473 0.067 Uiso 0.553(6) 1 calc PR A 1
C107 C 0.6525(5) 0.8170(3) 0.5221(3) 0.054(3) Uiso 0.553(6) 1 d PG A 1
H107 H 0.7092 0.8257 0.5621 0.065 Uiso 0.553(6) 1 calc PR A 1
C108 C 0.6095(4) 0.7228(3) 0.4729(2) 0.050(3) Uiso 0.553(6) 1 d PG A 1
H108 H 0.6367 0.6676 0.4797 0.060 Uiso 0.553(6) 1 calc PR A 1
C109 C 0.5248(3) 0.7087(2) 0.41250(19) 0.041(3) Uiso 0.553(6) 1 d PG A 1
Cl2B Cl 0.5991(3) 0.5475(3) 0.4400(3) 0.086(2) Uani 0.447(6) 1 d PG A 2
C200 C 0.5852(3) 0.6686(3) 0.4518(2) 0.042(3) Uiso 0.447(6) 1 d PG A 2
C201 C 0.6490(4) 0.7445(4) 0.5103(2) 0.053(3) Uiso 0.447(6) 1 d PG A 2
H201 H 0.7011 0.7302 0.5436 0.064 Uiso 0.447(6) 1 calc PR A 2
C202 C 0.6371(5) 0.8446(4) 0.5210(3) 0.039(3) Uiso 0.447(6) 1 d PG A 2
H202 H 0.6815 0.8964 0.5615 0.046 Uiso 0.447(6) 1 calc PR A 2
C203 C 0.5614(5) 0.8672(3) 0.4729(3) 0.045(3) Uiso 0.447(6) 1 d PG A 2
H203 H 0.5543 0.9341 0.4809 0.054 Uiso 0.447(6) 1 calc PR A 2
C204 C 0.4945(4) 0.7904(3) 0.4117(2) 0.022(3) Uiso 0.447(6) 1 d PG A 2
C205 C 0.4159(5) 0.8116(3) 0.3607(3) 0.043(3) Uiso 0.447(6) 1 d PG A 2
H205 H 0.4080 0.8782 0.3675 0.051 Uiso 0.447(6) 1 calc PR A 2
C206 C 0.3521(5) 0.7357(4) 0.3022(3) 0.040(3) Uiso 0.447(6) 1 d PG A 2
H206 H 0.3001 0.7500 0.2689 0.047 Uiso 0.447(6) 1 calc PR A 2
C207 C 0.3640(4) 0.6356(4) 0.2915(3) 0.026(2) Uiso 0.447(6) 1 d PG A 2
H207 H 0.3197 0.5838 0.2510 0.031 Uiso 0.447(6) 1 calc PR A 2
C208 C 0.4397(3) 0.6130(3) 0.3396(2) 0.040(3) Uiso 0.447(6) 1 d PG A 2
H208 H 0.4469 0.5461 0.3316 0.048 Uiso 0.447(6) 1 calc PR A 2
C209 C 0.5066(3) 0.6898(2) 0.40076(19) 0.032(3) Uiso 0.447(6) 1 d PG A 2
N1 N 0.7093(3) 0.2655(3) 0.23657(17) 0.0189(7) Uani 1 1 d . . .
N2 N 0.8461(3) 0.3252(3) 0.32725(17) 0.0194(7) Uani 1 1 d . . .
C3 C 0.7908(3) 0.2412(3) 0.2752(2) 0.0166(8) Uani 1 1 d . . .
C4 C 0.7992(4) 0.4031(3) 0.3211(2) 0.0247(9) Uani 1 1 d . . .
H4 H 0.8225 0.4702 0.3512 0.030 Uiso 1 1 calc R . .
C5 C 0.7154(4) 0.3656(3) 0.2651(2) 0.0242(9) Uani 1 1 d . . .
H5 H 0.6679 0.4016 0.2477 0.029 Uiso 1 1 calc R . .
C6 C 0.9304(3) 0.3374(3) 0.3901(2) 0.0202(8) Uani 1 1 d . . .
C7 C 0.8924(4) 0.3131(3) 0.4502(2) 0.0218(9) Uani 1 1 d . . .
C8 C 0.9734(4) 0.3308(3) 0.5117(2) 0.0260(9) Uani 1 1 d . . .
H8 H 0.9514 0.3168 0.5542 0.031 Uiso 1 1 calc R . .
C9 C 1.0835(4) 0.3681(3) 0.5113(2) 0.0285(10) Uani 1 1 d . . .
H9 H 1.1373 0.3780 0.5531 0.034 Uiso 1 1 calc R . .
C10 C 1.1181(4) 0.3917(3) 0.4505(2) 0.0256(9) Uani 1 1 d . . .
H10 H 1.1951 0.4188 0.4520 0.031 Uiso 1 1 calc R . .
C11 C 1.0418(4) 0.3763(3) 0.3872(2) 0.0225(9) Uani 1 1 d . . .
C12 C 0.7702(3) 0.2666(3) 0.4503(2) 0.0242(9) Uani 1 1 d . . .
H12 H 0.7334 0.2270 0.4001 0.029 Uiso 1 1 calc R . .
C13 C 0.7110(4) 0.3479(4) 0.4722(3) 0.0357(11) Uani 1 1 d . . .
H13A H 0.7419 0.3853 0.5224 0.054 Uiso 1 1 calc R . .
H13B H 0.6314 0.3152 0.4668 0.054 Uiso 1 1 calc R . .
H13C H 0.7218 0.3949 0.4414 0.054 Uiso 1 1 calc R . .
C14 C 0.7539(4) 0.1929(4) 0.4983(3) 0.0321(10) Uani 1 1 d . . .
H14A H 0.7998 0.1468 0.4885 0.048 Uiso 1 1 calc R . .
H14B H 0.6756 0.1536 0.4884 0.048 Uiso 1 1 calc R . .
H14C H 0.7760 0.2313 0.5489 0.048 Uiso 1 1 calc R . .
C15 C 1.0804(4) 0.3984(3) 0.3207(2) 0.0246(9) Uani 1 1 d . . .
H15 H 1.0271 0.3490 0.2780 0.029 Uiso 1 1 calc R . .
C16 C 1.1957(4) 0.3861(4) 0.3168(3) 0.0331(11) Uani 1 1 d . . .
H16A H 1.2498 0.4346 0.3577 0.050 Uiso 1 1 calc R . .
H16B H 1.2159 0.3989 0.2719 0.050 Uiso 1 1 calc R . .
H16C H 1.1957 0.3169 0.3182 0.050 Uiso 1 1 calc R . .
C17 C 1.0805(4) 0.5054(4) 0.3154(3) 0.0347(11) Uani 1 1 d . . .
H17A H 1.0062 0.5135 0.3169 0.052 Uiso 1 1 calc R . .
H17B H 1.1012 0.5158 0.2701 0.052 Uiso 1 1 calc R . .
H17C H 1.1342 0.5555 0.3558 0.052 Uiso 1 1 calc R . .
C18 C 0.6164(3) 0.1978(3) 0.1813(2) 0.0213(8) Uani 1 1 d . . .
C19 C 0.5233(4) 0.1466(3) 0.2047(2) 0.0249(9) Uani 1 1 d . . .
C20 C 0.4346(4) 0.0837(4) 0.1510(3) 0.0326(11) Uani 1 1 d . . .
H20 H 0.3706 0.0460 0.1641 0.039 Uiso 1 1 calc R . .
C21 C 0.4373(4) 0.0749(4) 0.0800(3) 0.0347(11) Uani 1 1 d . . .
H21 H 0.3757 0.0309 0.0447 0.042 Uiso 1 1 calc R . .
C22 C 0.5285(4) 0.1291(3) 0.0588(2) 0.0300(10) Uani 1 1 d . . .
H22 H 0.5275 0.1232 0.0091 0.036 Uiso 1 1 calc R . .
C23 C 0.6229(3) 0.1929(3) 0.1093(2) 0.0216(9) Uani 1 1 d . . .
C24 C 0.5158(4) 0.1627(4) 0.2837(3) 0.0325(11) Uani 1 1 d . . .
H24 H 0.5930 0.1910 0.3128 0.039 Uiso 1 1 calc R . .
C25 C 0.4621(4) 0.0650(4) 0.3023(3) 0.0422(13) Uani 1 1 d . . .
H25A H 0.3827 0.0421 0.2809 0.063 Uiso 1 1 calc R . .
H25B H 0.4717 0.0769 0.3545 0.063 Uiso 1 1 calc R . .
H25C H 0.4972 0.0129 0.2834 0.063 Uiso 1 1 calc R . .
C26 C 0.4534(5) 0.2400(5) 0.3030(3) 0.0435(13) Uani 1 1 d . . .
H26A H 0.4886 0.3021 0.2899 0.065 Uiso 1 1 calc R . .
H26B H 0.4550 0.2555 0.3548 0.065 Uiso 1 1 calc R . .
H26C H 0.3762 0.2124 0.2770 0.065 Uiso 1 1 calc R . .
C27 C 0.7188(4) 0.2554(3) 0.0867(2) 0.0269(9) Uani 1 1 d . . .
H27 H 0.7856 0.2725 0.1257 0.032 Uiso 1 1 calc R . .
C28 C 0.7459(5) 0.2012(4) 0.0171(3) 0.0339(11) Uani 1 1 d . . .
H28A H 0.7612 0.1381 0.0227 0.051 Uiso 1 1 calc R . .
H28B H 0.8114 0.2453 0.0064 0.051 Uiso 1 1 calc R . .
H28C H 0.6825 0.1857 -0.0225 0.051 Uiso 1 1 calc R . .
C29 C 0.6963(5) 0.3557(4) 0.0785(3) 0.0409(13) Uani 1 1 d . . .
H29A H 0.6316 0.3410 0.0401 0.061 Uiso 1 1 calc R . .
H29B H 0.7614 0.3985 0.0666 0.061 Uiso 1 1 calc R . .
H29C H 0.6817 0.3913 0.1238 0.061 Uiso 1 1 calc R . .
C30 C 0.8174(3) 0.1395(3) 0.2594(2) 0.0171(8) Uani 1 1 d . . .
C31 C 0.9063(5) 0.1344(4) 0.3185(3) 0.0465(15) Uani 1 1 d . . .
C32 C 0.8567(6) 0.1193(4) 0.1886(3) 0.0490(16) Uani 1 1 d . . .
C33 C 0.7198(4) 0.0521(4) 0.2614(3) 0.0379(12) Uani 1 1 d . . .
C34 C 1.0184(5) 0.1376(4) 0.3101(4) 0.0492(15) Uani 1 1 d . . .
C35 C 1.0416(6) 0.1384(4) 0.2422(4) 0.0535(17) Uani 1 1 d . . .
C36 C 0.9631(8) 0.1204(5) 0.1802(5) 0.068(2) Uani 1 1 d . . .
C37 C 0.7851(8) 0.0415(5) 0.1285(3) 0.062(2) Uani 1 1 d . . .
C38 C 0.6900(6) -0.0178(6) 0.1324(3) 0.0557(18) Uani 1 1 d . . .
C39 C 0.6562(4) -0.0199(4) 0.2032(4) 0.0496(16) Uani 1 1 d . . .
C40 C 0.7427(5) 0.0174(4) 0.3267(3) 0.0393(12) Uani 1 1 d . . .
C41 C 0.8554(6) 0.0690(5) 0.3609(3) 0.0546(17) Uani 1 1 d . . .
C42 C 1.0778(5) 0.0866(5) 0.3483(4) 0.061(2) Uani 1 1 d . . .
C43 C 1.1482(4) 0.0525(5) 0.3022(4) 0.0528(17) Uani 1 1 d . . .
C44 C 1.1317(5) 0.0733(6) 0.2341(4) 0.066(2) Uani 1 1 d . . .
C45 C 1.1316(7) 0.0165(6) 0.1751(6) 0.082(3) Uani 1 1 d . . .
C46 C 0.9657(9) 0.0526(5) 0.1143(5) 0.072(3) Uani 1 1 d . . .
C47 C 1.0398(6) 0.0048(6) 0.1082(4) 0.0578(18) Uani 1 1 d . . .
C48 C 0.8275(7) -0.0925(6) 0.0433(3) 0.0599(19) Uani 1 1 d . . .
C49 C 0.8591(9) 0.0036(6) 0.0818(3) 0.067(2) Uani 1 1 d . . .
C50 C 0.7215(6) -0.1611(7) 0.0488(3) 0.064(2) Uani 1 1 d . . .
C51 C 0.6564(6) -0.1265(6) 0.0930(4) 0.0606(19) Uani 1 1 d . . .
C52 C 0.6059(5) -0.1848(5) 0.1358(4) 0.0540(17) Uani 1 1 d . . .
C53 C 0.6064(4) -0.1218(4) 0.2020(4) 0.0406(13) Uani 1 1 d . . .
C54 C 0.6235(5) -0.1547(6) 0.2668(5) 0.064(2) Uani 1 1 d . . .
C55 C 0.6920(5) -0.0781(6) 0.3287(4) 0.0602(19) Uani 1 1 d . . .
C56 C 0.7563(7) -0.1304(6) 0.3690(4) 0.062(2) Uani 1 1 d . . .
C57 C 0.8617(6) -0.0806(7) 0.4012(3) 0.061(2) Uani 1 1 d . . .
C58 C 0.9187(8) 0.0195(5) 0.3989(3) 0.065(2) Uani 1 1 d . . .
C59 C 1.0311(7) 0.0261(6) 0.3929(3) 0.063(2) Uani 1 1 d . . .
C60 C 0.9433(8) -0.1436(7) 0.3966(3) 0.070(2) Uani 1 1 d . . .
C61 C 1.0499(6) -0.0693(9) 0.3914(3) 0.080(3) Uani 1 1 d . . .
C62 C 1.1162(6) -0.1031(7) 0.3489(4) 0.072(2) Uani 1 1 d . . .
C63 C 1.1666(4) -0.0458(6) 0.3050(4) 0.0604(19) Uani 1 1 d . . .
C64 C 1.1690(4) -0.1109(4) 0.2372(4) 0.0435(14) Uani 1 1 d . . .
C65 C 1.1516(5) -0.0736(6) 0.1766(5) 0.062(2) Uani 1 1 d . . .
C66 C 1.0204(7) -0.0973(6) 0.0732(4) 0.061(2) Uani 1 1 d . . .
C67 C 0.9116(6) -0.1501(5) 0.0385(3) 0.0533(17) Uani 1 1 d . . .
C68 C 0.6218(5) -0.2836(5) 0.1377(4) 0.0552(17) Uani 1 1 d . . .
C69 C 0.6906(6) -0.3200(5) 0.0925(4) 0.065(2) Uani 1 1 d . . .
C70 C 0.7364(6) -0.2585(6) 0.0476(3) 0.062(2) Uani 1 1 d . . .
C71 C 0.8502(9) -0.2552(6) 0.0413(3) 0.077(3) Uani 1 1 d . . .
C72 C 0.9167(9) -0.3017(6) 0.0776(3) 0.079(3) Uani 1 1 d . . .
C73 C 1.0334(7) -0.2483(5) 0.1125(4) 0.0535(17) Uani 1 1 d . . .
C74 C 0.6367(5) -0.3076(5) 0.2036(4) 0.0602(19) Uani 1 1 d . . .
C75 C 0.6416(7) -0.2454(6) 0.2676(6) 0.084(3) Uani 1 1 d . . .
C76 C 0.7315(7) -0.2312(6) 0.3327(4) 0.068(2) Uani 1 1 d . . .
C77 C 1.0800(7) -0.1529(8) 0.1100(4) 0.073(2) Uani 1 1 d . . .
C78 C 0.9108(11) -0.2384(9) 0.3585(5) 0.086(3) Uani 1 1 d . . .
C79 C 0.8015(11) -0.2868(6) 0.3256(5) 0.081(3) Uani 1 1 d . . .
C80 C 0.9866(10) -0.2734(7) 0.3143(4) 0.082(3) Uani 1 1 d . . .
C81 C 1.0799(7) -0.2131(8) 0.3083(4) 0.075(3) Uani 1 1 d . . .
C82 C 1.1175(5) -0.2111(5) 0.2384(5) 0.061(2) Uani 1 1 d . . .
C83 C 1.0499(5) -0.2820(5) 0.1807(4) 0.0602(19) Uani 1 1 d . . .
C84 C 0.9109(8) -0.3497(6) 0.2486(5) 0.080(3) Uani 1 1 d . . .
C85 C 0.9482(4) -0.3512(3) 0.1840(3) 0.0300(10) Uani 1 1 d . . .
C86 C 0.8056(10) -0.3540(6) 0.2601(6) 0.092(4) Uani 1 1 d . . .
C87 C 0.8686(7) -0.3636(4) 0.1223(4) 0.0597(19) Uani 1 1 d . . .
C88 C 0.7499(6) -0.3722(4) 0.1287(4) 0.0561(17) Uani 1 1 d . . .
C89 C 0.7310(7) -0.3705(5) 0.1971(5) 0.070(2) 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
Cl1A C90 1.676(4) . ?
C90 C91 1.3785 . ?
C90 C99 1.4402 . ?
C91 C92 1.4277 . ?
C91 H91 0.9500 . ?
C92 C93 1.3903 . ?
C92 H92 0.9500 . ?
C93 C94 1.4254 . ?
C93 H93 0.9500 . ?
C94 C99 1.4353 . ?
C94 C95 1.4402 . ?
C95 C96 1.3785 . ?
C95 H95 0.9500 . ?
C96 C97 1.4277 . ?
C96 H96 0.9500 . ?
C97 C98 1.3903 . ?
C97 H97 0.9500 . ?
C98 C99 1.4254 . ?
C98 H98 0.9500 . ?
Cl2A C100 1.7258 . ?
C100 C101 1.3785 . ?
C100 C109 1.4403 . ?
C101 C102 1.4277 . ?
C101 H101 0.9500 . ?
C102 C103 1.3903 . ?
C102 H102 0.9500 . ?
C103 C104 1.4254 . ?
C103 H103 0.9500 . ?
C104 C109 1.4354 . ?
C104 C105 1.4402 . ?
C105 C106 1.3785 . ?
C105 H105 0.9500 . ?
C106 C107 1.4277 . ?
C106 H106 0.9500 . ?
C107 C108 1.3904 . ?
C107 H107 0.9500 . ?
C108 C109 1.4253 . ?
C108 H108 0.9500 . ?
Cl2B C200 1.7258 . ?
C200 C201 1.3785 . ?
C200 C209 1.4402 . ?
C201 C202 1.4278 . ?
C201 H201 0.9500 . ?
C202 C203 1.3903 . ?
C202 H202 0.9500 . ?
C203 C204 1.4254 . ?
C203 H203 0.9500 . ?
C204 C209 1.4353 . ?
C204 C205 1.4403 . ?
C205 C206 1.3785 . ?
C205 H205 0.9500 . ?
C206 C207 1.4277 . ?
C206 H206 0.9500 . ?
C207 C208 1.3903 . ?
C207 H207 0.9500 . ?
C208 C209 1.4254 . ?
C208 H208 0.9500 . ?
N1 C3 1.351(5) . ?
N1 C5 1.379(5) . ?
N1 C18 1.456(5) . ?
N2 C3 1.343(5) . ?
N2 C4 1.389(6) . ?
N2 C6 1.461(5) . ?
C3 C30 1.529(6) . ?
C4 C5 1.327(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.395(6) . ?
C6 C7 1.398(6) . ?
C7 C8 1.402(6) . ?
C7 C12 1.526(6) . ?
C8 C9 1.366(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(6) . ?
C10 H10 0.9500 . ?
C11 C15 1.507(6) . ?
C12 C14 1.532(7) . ?
C12 C13 1.534(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(6) . ?
C15 C17 1.531(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.401(6) . ?
C18 C19 1.406(6) . ?
C19 C20 1.392(6) . ?
C19 C24 1.523(6) . ?
C20 C21 1.366(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.408(6) . ?
C22 H22 0.9500 . ?
C23 C27 1.490(6) . ?
C24 C26 1.509(8) . ?
C24 C25 1.516(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(6) . ?
C27 C29 1.543(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.518(6) . ?
C30 C33 1.524(6) . ?
C30 C31 1.525(6) . ?
C31 C34 1.443(9) . ?
C31 C41 1.453(10) . ?
C32 C36 1.377(10) . ?
C32 C37 1.439(10) . ?
C33 C39 1.350(8) . ?
C33 C40 1.473(8) . ?
C34 C35 1.392(10) . ?
C34 C42 1.406(10) . ?
C35 C36 1.391(11) . ?
C35 C44 1.636(11) . ?
C36 C46 1.435(10) . ?
C37 C38 1.307(11) . ?
C37 C49 1.502(11) . ?
C38 C51 1.483(11) . ?
C38 C39 1.498(10) . ?
C39 C53 1.410(8) . ?
C40 C55 1.349(9) . ?
C40 C41 1.428(9) . ?
C41 C58 1.418(9) . ?
C42 C59 1.424(11) . ?
C42 C43 1.440(10) . ?
C43 C44 1.415(10) . ?
C43 C63 1.469(10) . ?
C44 C45 1.250(11) . ?
C45 C65 1.358(11) . ?
C45 C47 1.576(13) . ?
C46 C47 1.288(11) . ?
C46 C49 1.351(12) . ?
C47 C66 1.398(10) . ?
C48 C49 1.330(10) . ?
C48 C50 1.479(11) . ?
C48 C67 1.492(10) . ?
C50 C51 1.367(10) . ?
C50 C70 1.424(11) . ?
C51 C52 1.396(11) . ?
C52 C53 1.397(9) . ?
C52 C68 1.461(10) . ?
C53 C54 1.441(10) . ?
C54 C75 1.354(11) . ?
C54 C55 1.439(11) . ?
C55 C56 1.480(10) . ?
C56 C57 1.340(11) . ?
C56 C76 1.380(11) . ?
C57 C58 1.427(11) . ?
C57 C60 1.519(11) . ?
C58 C59 1.428(12) . ?
C59 C61 1.415(13) . ?
C60 C78 1.313(13) . ?
C60 C61 1.520(13) . ?
C61 C62 1.354(11) . ?
C62 C63 1.404(12) . ?
C62 C81 1.504(13) . ?
C63 C64 1.445(9) . ?
C64 C65 1.401(10) . ?
C64 C82 1.407(9) . ?
C65 C77 1.521(12) . ?
C66 C67 1.392(11) . ?
C66 C77 1.443(11) . ?
C67 C71 1.507(11) . ?
C68 C74 1.394(10) . ?
C68 C69 1.424(11) . ?
C69 C88 1.396(10) . ?
C69 C70 1.434(11) . ?
C70 C71 1.454(12) . ?
C71 C72 1.396(10) . ?
C72 C87 1.444(12) . ?
C72 C73 1.476(12) . ?
C73 C77 1.340(11) . ?
C73 C83 1.507(10) . ?
C74 C75 1.346(12) . ?
C74 C89 1.657(12) . ?
C75 C76 1.529(13) . ?
C76 C79 1.323(12) . ?
C78 C79 1.379(15) . ?
C78 C80 1.476(13) . ?
C79 C86 1.431(12) . ?
C80 C81 1.309(13) . ?
C80 C84 1.511(13) . ?
C81 C82 1.503(11) . ?
C82 C83 1.353(10) . ?
C83 C85 1.428(8) . ?
C84 C86 1.371(13) . ?
C84 C85 1.397(9) . ?
C85 C87 1.411(8) . ?
C86 C89 1.382(14) . ?
C87 C88 1.503(11) . ?
C88 C89 1.378(11) . ?

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
C91 C90 C99 120.2 . . ?
C91 C90 Cl1A 120.9(2) . . ?
C99 C90 Cl1A 118.8(2) . . ?
C90 C91 C92 120.2 . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C93 C92 C91 120.9 . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C92 C93 C94 120.2 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C93 C94 C99 119.0 . . ?
C93 C94 C95 121.5 . . ?
C99 C94 C95 119.5 . . ?
C96 C95 C94 120.2 . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C95 C96 C97 120.2 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 120.9 . . ?
C98 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?
C97 C98 C99 120.2 . . ?
C97 C98 H98 119.9 . . ?
C99 C98 H98 119.9 . . ?
C98 C99 C94 119.0 . . ?
C98 C99 C90 121.5 . . ?
C94 C99 C90 119.5 . . ?
C101 C100 C109 120.2 . . ?
C101 C100 Cl2A 119.8 . . ?
C109 C100 Cl2A 120.0 . . ?
C100 C101 C102 120.2 . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C103 C102 C101 120.9 . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C102 C103 C104 120.2 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C109 119.0 . . ?
C103 C104 C105 121.5 . . ?
C109 C104 C105 119.5 . . ?
C106 C105 C104 120.2 . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C105 C106 C107 120.2 . . ?
C105 C106 H106 119.9 . . ?
C107 C106 H106 119.9 . . ?
C108 C107 C106 120.9 . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 120.2 . . ?
C107 C108 H108 119.9 . . ?
C109 C108 H108 119.9 . . ?
C108 C109 C104 119.0 . . ?
C108 C109 C100 121.5 . . ?
C104 C109 C100 119.5 . . ?
C201 C200 C209 120.2 . . ?
C201 C200 Cl2B 119.8 . . ?
C209 C200 Cl2B 120.0 . . ?
C200 C201 C202 120.2 . . ?
C200 C201 H201 119.9 . . ?
C202 C201 H201 119.9 . . ?
C203 C202 C201 120.9 . . ?
C203 C202 H202 119.6 . . ?
C201 C202 H202 119.6 . . ?
C202 C203 C204 120.2 . . ?
C202 C203 H203 119.9 . . ?
C204 C203 H203 119.9 . . ?
C203 C204 C209 119.0 . . ?
C203 C204 C205 121.5 . . ?
C209 C204 C205 119.5 . . ?
C206 C205 C204 120.2 . . ?
C206 C205 H205 119.9 . . ?
C204 C205 H205 119.9 . . ?
C205 C206 C207 120.2 . . ?
C205 C206 H206 119.9 . . ?
C207 C206 H206 119.9 . . ?
C208 C207 C206 120.9 . . ?
C208 C207 H207 119.6 . . ?
C206 C207 H207 119.6 . . ?
C207 C208 C209 120.2 . . ?
C207 C208 H208 119.9 . . ?
C209 C208 H208 119.9 . . ?
C208 C209 C204 119.0 . . ?
C208 C209 C200 121.5 . . ?
C204 C209 C200 119.5 . . ?
C3 N1 C5 109.0(3) . . ?
C3 N1 C18 128.1(3) . . ?
C5 N1 C18 122.1(3) . . ?
C3 N2 C4 109.6(3) . . ?
C3 N2 C6 129.3(3) . . ?
C4 N2 C6 120.3(3) . . ?
N2 C3 N1 106.4(3) . . ?
N2 C3 C30 127.5(3) . . ?
N1 C3 C30 126.0(3) . . ?
C5 C4 N2 106.8(4) . . ?
C5 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
C4 C5 N1 108.1(4) . . ?
C4 C5 H5 125.9 . . ?
N1 C5 H5 125.9 . . ?
C11 C6 C7 124.8(4) . . ?
C11 C6 N2 118.3(4) . . ?
C7 C6 N2 116.9(4) . . ?
C6 C7 C8 116.6(4) . . ?
C6 C7 C12 123.2(4) . . ?
C8 C7 C12 120.2(4) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 121.4(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 115.5(4) . . ?
C6 C11 C15 123.5(4) . . ?
C10 C11 C15 121.0(4) . . ?
C7 C12 C14 112.4(4) . . ?
C7 C12 C13 112.1(4) . . ?
C14 C12 C13 109.8(4) . . ?
C7 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 112.6(4) . . ?
C11 C15 C17 111.5(4) . . ?
C16 C15 C17 108.9(4) . . ?
C11 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 124.7(4) . . ?
C23 C18 N1 118.2(4) . . ?
C19 C18 N1 117.0(4) . . ?
C20 C19 C18 116.1(4) . . ?
C20 C19 C24 121.2(4) . . ?
C18 C19 C24 122.6(4) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 115.3(4) . . ?
C18 C23 C27 123.2(4) . . ?
C22 C23 C27 121.4(4) . . ?
C26 C24 C25 110.6(4) . . ?
C26 C24 C19 109.4(4) . . ?
C25 C24 C19 112.6(4) . . ?
C26 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C19 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 113.7(4) . . ?
C23 C27 C29 109.6(4) . . ?
C28 C27 C29 109.7(4) . . ?
C23 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C33 111.3(4) . . ?
C32 C30 C31 108.4(4) . . ?
C33 C30 C31 101.3(4) . . ?
C32 C30 C3 111.3(3) . . ?
C33 C30 C3 112.0(3) . . ?
C31 C30 C3 111.9(3) . . ?
C34 C31 C41 117.6(5) . . ?
C34 C31 C30 123.6(5) . . ?
C41 C31 C30 109.6(5) . . ?
C36 C32 C37 105.3(6) . . ?
C36 C32 C30 126.4(7) . . ?
C37 C32 C30 119.0(6) . . ?
C39 C33 C40 115.8(5) . . ?
C39 C33 C30 124.7(5) . . ?
C40 C33 C30 110.1(4) . . ?
C35 C34 C42 114.7(6) . . ?
C35 C34 C31 116.5(6) . . ?
C42 C34 C31 119.7(6) . . ?
C36 C35 C34 125.4(6) . . ?
C36 C35 C44 114.6(6) . . ?
C34 C35 C44 104.0(6) . . ?
C32 C36 C35 116.9(6) . . ?
C32 C36 C46 112.6(8) . . ?
C35 C36 C46 121.5(8) . . ?
C38 C37 C32 123.4(7) . . ?
C38 C37 C49 121.5(6) . . ?
C32 C37 C49 106.7(8) . . ?
C37 C38 C51 119.6(6) . . ?
C37 C38 C39 121.3(6) . . ?
C51 C38 C39 103.4(6) . . ?
C33 C39 C53 125.2(7) . . ?
C33 C39 C38 117.2(6) . . ?
C53 C39 C38 108.1(6) . . ?
C55 C40 C41 122.8(6) . . ?
C55 C40 C33 120.5(6) . . ?
C41 C40 C33 107.5(5) . . ?
C58 C41 C40 119.8(7) . . ?
C58 C41 C31 120.5(7) . . ?
C40 C41 C31 109.6(5) . . ?
C34 C42 C59 123.3(7) . . ?
C34 C42 C43 105.4(7) . . ?
C59 C42 C43 120.0(7) . . ?
C44 C43 C42 113.9(7) . . ?
C44 C43 C63 117.6(6) . . ?
C42 C43 C63 115.8(7) . . ?
C45 C44 C43 126.7(9) . . ?
C45 C44 C35 121.3(8) . . ?
C43 C44 C35 101.9(6) . . ?
C44 C45 C65 116.8(10) . . ?
C44 C45 C47 119.0(8) . . ?
C65 C45 C47 111.4(8) . . ?
C47 C46 C49 119.1(7) . . ?
C47 C46 C36 123.0(10) . . ?
C49 C46 C36 106.9(7) . . ?
C46 C47 C66 126.0(8) . . ?
C46 C47 C45 120.5(7) . . ?
C66 C47 C45 100.8(7) . . ?
C49 C48 C50 119.4(7) . . ?
C49 C48 C67 119.0(8) . . ?
C50 C48 C67 108.7(6) . . ?
C48 C49 C46 122.5(8) . . ?
C48 C49 C37 119.6(9) . . ?
C46 C49 C37 108.3(7) . . ?
C51 C50 C70 118.2(8) . . ?
C51 C50 C48 120.5(7) . . ?
C70 C50 C48 108.7(6) . . ?
C50 C51 C52 121.0(7) . . ?
C50 C51 C38 119.2(7) . . ?
C52 C51 C38 109.1(6) . . ?
C51 C52 C53 109.7(6) . . ?
C51 C52 C68 122.5(6) . . ?
C53 C52 C68 115.8(6) . . ?
C52 C53 C39 109.6(6) . . ?
C52 C53 C54 120.3(6) . . ?
C39 C53 C54 119.2(6) . . ?
C75 C54 C55 109.9(8) . . ?
C75 C54 C53 123.0(8) . . ?
C55 C54 C53 115.6(6) . . ?
C40 C55 C54 123.4(7) . . ?
C40 C55 C56 118.2(7) . . ?
C54 C55 C56 105.9(7) . . ?
C57 C56 C76 118.6(7) . . ?
C57 C56 C55 118.2(7) . . ?
C76 C56 C55 110.1(8) . . ?
C56 C57 C58 125.1(7) . . ?
C56 C57 C60 115.6(8) . . ?
C58 C57 C60 108.0(7) . . ?
C41 C58 C57 115.9(8) . . ?
C41 C58 C59 121.6(7) . . ?
C57 C58 C59 110.3(6) . . ?
C61 C59 C42 121.2(7) . . ?
C61 C59 C58 109.1(7) . . ?
C42 C59 C58 117.0(7) . . ?
C78 C60 C57 120.3(9) . . ?
C78 C60 C61 122.0(8) . . ?
C57 C60 C61 103.5(7) . . ?
C62 C61 C59 120.1(9) . . ?
C62 C61 C60 119.0(9) . . ?
C59 C61 C60 109.2(6) . . ?
C61 C62 C63 121.3(8) . . ?
C61 C62 C81 118.0(9) . . ?
C63 C62 C81 108.3(7) . . ?
C62 C63 C64 110.8(7) . . ?
C62 C63 C43 121.6(6) . . ?
C64 C63 C43 116.0(6) . . ?
C65 C64 C82 123.0(6) . . ?
C65 C64 C63 116.2(6) . . ?
C82 C64 C63 107.2(6) . . ?
C45 C65 C64 126.7(8) . . ?
C45 C65 C77 108.0(8) . . ?
C64 C65 C77 114.4(6) . . ?
C67 C66 C47 116.5(6) . . ?
C67 C66 C77 115.7(7) . . ?
C47 C66 C77 115.5(8) . . ?
C66 C67 C48 116.8(6) . . ?
C66 C67 C71 125.7(6) . . ?
C48 C67 C71 104.4(7) . . ?
C74 C68 C69 111.9(7) . . ?
C74 C68 C52 118.8(7) . . ?
C69 C68 C52 117.1(7) . . ?
C88 C69 C68 107.9(7) . . ?
C88 C69 C70 123.4(8) . . ?
C68 C69 C70 117.8(6) . . ?
C50 C70 C69 123.4(7) . . ?
C50 C70 C71 108.9(6) . . ?
C69 C70 C71 114.8(7) . . ?
C72 C71 C70 125.5(9) . . ?
C72 C71 C67 113.2(9) . . ?
C70 C71 C67 109.2(6) . . ?
C71 C72 C87 118.5(9) . . ?
C71 C72 C73 121.7(8) . . ?
C87 C72 C73 108.1(6) . . ?
C77 C73 C72 121.0(7) . . ?
C77 C73 C83 121.7(7) . . ?
C72 C73 C83 104.7(6) . . ?
C75 C74 C68 125.3(8) . . ?
C75 C74 C89 117.9(7) . . ?
C68 C74 C89 103.4(7) . . ?
C74 C75 C54 116.6(10) . . ?
C74 C75 C76 121.8(8) . . ?
C54 C75 C76 109.1(8) . . ?
C79 C76 C56 127.0(9) . . ?
C79 C76 C75 117.8(9) . . ?
C56 C76 C75 105.0(7) . . ?
C73 C77 C66 122.5(8) . . ?
C73 C77 C65 121.1(7) . . ?
C66 C77 C65 104.1(7) . . ?
C60 C78 C79 122.3(8) . . ?
C60 C78 C80 117.4(11) . . ?
C79 C78 C80 110.7(9) . . ?
C76 C79 C78 116.0(8) . . ?
C76 C79 C86 125.3(11) . . ?
C78 C79 C86 105.5(9) . . ?
C81 C80 C78 123.0(9) . . ?
C81 C80 C84 120.1(8) . . ?
C78 C80 C84 104.7(10) . . ?
C80 C81 C82 124.1(9) . . ?
C80 C81 C62 120.4(8) . . ?
C82 C81 C62 103.3(8) . . ?
C83 C82 C64 123.6(8) . . ?
C83 C82 C81 114.6(7) . . ?
C64 C82 C81 110.4(7) . . ?
C82 C83 C85 123.8(7) . . ?
C82 C83 C73 115.9(7) . . ?
C85 C83 C73 108.5(6) . . ?
C86 C84 C85 127.3(9) . . ?
C86 C84 C80 104.7(8) . . ?
C85 C84 C80 115.9(8) . . ?
C84 C85 C87 117.3(7) . . ?
C84 C85 C83 121.5(6) . . ?
C87 C85 C83 108.9(6) . . ?
C84 C86 C89 112.2(8) . . ?
C84 C86 C79 114.3(11) . . ?
C89 C86 C79 122.1(9) . . ?
C85 C87 C72 109.8(7) . . ?
C85 C87 C88 119.5(6) . . ?
C72 C87 C88 118.0(6) . . ?
C89 C88 C69 114.1(7) . . ?
C89 C88 C87 113.5(7) . . ?
C69 C88 C87 119.7(7) . . ?
C88 C89 C86 129.7(8) . . ?
C88 C89 C74 102.6(6) . . ?
C86 C89 C74 114.9(7) . . ?

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
C99 C90 C91 C92 0.4 . . . . ?
Cl1A C90 C91 C92 179.7(3) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 -0.2 . . . . ?
C92 C93 C94 C99 0.1 . . . . ?
C92 C93 C94 C95 -179.6 . . . . ?
C93 C94 C95 C96 -179.8 . . . . ?
C99 C94 C95 C96 0.6 . . . . ?
C94 C95 C96 C97 -0.4 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.2 . . . . ?
C97 C98 C99 C94 -0.1 . . . . ?
C97 C98 C99 C90 179.6 . . . . ?
C93 C94 C99 C98 180.0 . . . . ?
C95 C94 C99 C98 -0.3 . . . . ?
C93 C94 C99 C90 0.3 . . . . ?
C95 C94 C99 C90 180.0 . . . . ?
C91 C90 C99 C98 179.8 . . . . ?
Cl1A C90 C99 C98 0.5(3) . . . . ?
C91 C90 C99 C94 -0.6 . . . . ?
Cl1A C90 C99 C94 -179.9(3) . . . . ?
C109 C100 C101 C102 0.4 . . . . ?
Cl2A C100 C101 C102 -179.2 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 -0.2 . . . . ?
C102 C103 C104 C109 0.1 . . . . ?
C102 C103 C104 C105 -179.6 . . . . ?
C103 C104 C105 C106 -179.8 . . . . ?
C109 C104 C105 C106 0.6 . . . . ?
C104 C105 C106 C107 -0.4 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.2 . . . . ?
C107 C108 C109 C104 -0.1 . . . . ?
C107 C108 C109 C100 179.6 . . . . ?
C103 C104 C109 C108 180.0 . . . . ?
C105 C104 C109 C108 -0.3 . . . . ?
C103 C104 C109 C100 0.3 . . . . ?
C105 C104 C109 C100 180.0 . . . . ?
C101 C100 C109 C108 179.8 . . . . ?
Cl2A C100 C109 C108 -0.6 . . . . ?
C101 C100 C109 C104 -0.6 . . . . ?
Cl2A C100 C109 C104 179.0 . . . . ?
C209 C200 C201 C202 0.4 . . . . ?
Cl2B C200 C201 C202 -179.2 . . . . ?
C200 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 -0.2 . . . . ?
C202 C203 C204 C209 0.1 . . . . ?
C202 C203 C204 C205 -179.6 . . . . ?
C203 C204 C205 C206 -179.8 . . . . ?
C209 C204 C205 C206 0.6 . . . . ?
C204 C205 C206 C207 -0.4 . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C209 0.2 . . . . ?
C207 C208 C209 C204 -0.1 . . . . ?
C207 C208 C209 C200 179.6 . . . . ?
C203 C204 C209 C208 180.0 . . . . ?
C205 C204 C209 C208 -0.3 . . . . ?
C203 C204 C209 C200 0.3 . . . . ?
C205 C204 C209 C200 180.0 . . . . ?
C201 C200 C209 C208 179.8 . . . . ?
Cl2B C200 C209 C208 -0.6 . . . . ?
C201 C200 C209 C204 -0.6 . . . . ?
Cl2B C200 C209 C204 179.0 . . . . ?
C4 N2 C3 N1 -0.2(4) . . . . ?
C6 N2 C3 N1 169.8(4) . . . . ?
C4 N2 C3 C30 176.7(4) . . . . ?
C6 N2 C3 C30 -13.4(6) . . . . ?
C5 N1 C3 N2 0.3(4) . . . . ?
C18 N1 C3 N2 -169.9(4) . . . . ?
C5 N1 C3 C30 -176.6(4) . . . . ?
C18 N1 C3 C30 13.2(6) . . . . ?
C3 N2 C4 C5 -0.1(5) . . . . ?
C6 N2 C4 C5 -171.1(4) . . . . ?
N2 C4 C5 N1 0.3(5) . . . . ?
C3 N1 C5 C4 -0.4(5) . . . . ?
C18 N1 C5 C4 170.5(4) . . . . ?
C3 N2 C6 C11 99.9(5) . . . . ?
C4 N2 C6 C11 -91.0(5) . . . . ?
C3 N2 C6 C7 -82.9(5) . . . . ?
C4 N2 C6 C7 86.1(5) . . . . ?
C11 C6 C7 C8 0.7(6) . . . . ?
N2 C6 C7 C8 -176.2(4) . . . . ?
C11 C6 C7 C12 -177.4(4) . . . . ?
N2 C6 C7 C12 5.6(6) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C12 C7 C8 C9 176.9(4) . . . . ?
C7 C8 C9 C10 1.6(7) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C7 C6 C11 C10 -0.5(6) . . . . ?
N2 C6 C11 C10 176.5(4) . . . . ?
C7 C6 C11 C15 177.8(4) . . . . ?
N2 C6 C11 C15 -5.2(6) . . . . ?
C9 C10 C11 C6 0.7(6) . . . . ?
C9 C10 C11 C15 -177.6(4) . . . . ?
C6 C7 C12 C14 146.1(4) . . . . ?
C8 C7 C12 C14 -32.0(5) . . . . ?
C6 C7 C12 C13 -89.7(5) . . . . ?
C8 C7 C12 C13 92.2(5) . . . . ?
C6 C11 C15 C16 -149.9(4) . . . . ?
C10 C11 C15 C16 28.3(6) . . . . ?
C6 C11 C15 C17 87.3(5) . . . . ?
C10 C11 C15 C17 -94.5(5) . . . . ?
C3 N1 C18 C23 -101.9(5) . . . . ?
C5 N1 C18 C23 89.0(5) . . . . ?
C3 N1 C18 C19 81.8(5) . . . . ?
C5 N1 C18 C19 -87.2(5) . . . . ?
C23 C18 C19 C20 2.9(7) . . . . ?
N1 C18 C19 C20 178.9(4) . . . . ?
C23 C18 C19 C24 -173.7(4) . . . . ?
N1 C18 C19 C24 2.3(6) . . . . ?
C18 C19 C20 C21 -1.7(7) . . . . ?
C24 C19 C20 C21 174.9(5) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C23 1.9(7) . . . . ?
C19 C18 C23 C22 -1.6(6) . . . . ?
N1 C18 C23 C22 -177.6(4) . . . . ?
C19 C18 C23 C27 174.3(4) . . . . ?
N1 C18 C23 C27 -1.7(6) . . . . ?
C21 C22 C23 C18 -0.8(6) . . . . ?
C21 C22 C23 C27 -176.8(4) . . . . ?
C20 C19 C24 C26 -80.4(6) . . . . ?
C18 C19 C24 C26 96.0(5) . . . . ?
C20 C19 C24 C25 43.1(6) . . . . ?
C18 C19 C24 C25 -140.5(4) . . . . ?
C18 C23 C27 C28 145.7(4) . . . . ?
C22 C23 C27 C28 -38.7(6) . . . . ?
C18 C23 C27 C29 -91.1(5) . . . . ?
C22 C23 C27 C29 84.5(5) . . . . ?
N2 C3 C30 C32 -111.6(5) . . . . ?
N1 C3 C30 C32 64.7(6) . . . . ?
N2 C3 C30 C33 123.0(4) . . . . ?
N1 C3 C30 C33 -60.7(5) . . . . ?
N2 C3 C30 C31 10.0(6) . . . . ?
N1 C3 C30 C31 -173.7(4) . . . . ?
C32 C30 C31 C34 15.1(7) . . . . ?
C33 C30 C31 C34 132.4(5) . . . . ?
C3 C30 C31 C34 -108.1(5) . . . . ?
C32 C30 C31 C41 -130.6(4) . . . . ?
C33 C30 C31 C41 -13.3(5) . . . . ?
C3 C30 C31 C41 106.2(4) . . . . ?
C33 C30 C32 C36 -125.0(6) . . . . ?
C31 C30 C32 C36 -14.4(7) . . . . ?
C3 C30 C32 C36 109.2(5) . . . . ?
C33 C30 C32 C37 16.6(7) . . . . ?
C31 C30 C32 C37 127.2(5) . . . . ?
C3 C30 C32 C37 -109.3(5) . . . . ?
C32 C30 C33 C39 -17.1(7) . . . . ?
C31 C30 C33 C39 -132.2(5) . . . . ?
C3 C30 C33 C39 108.3(5) . . . . ?
C32 C30 C33 C40 127.8(5) . . . . ?
C31 C30 C33 C40 12.7(5) . . . . ?
C3 C30 C33 C40 -106.8(4) . . . . ?
C41 C31 C34 C35 138.8(5) . . . . ?
C30 C31 C34 C35 -4.4(8) . . . . ?
C41 C31 C34 C42 -6.4(7) . . . . ?
C30 C31 C34 C42 -149.6(5) . . . . ?
C42 C34 C35 C36 136.1(6) . . . . ?
C31 C34 C35 C36 -10.8(9) . . . . ?
C42 C34 C35 C44 1.4(6) . . . . ?
C31 C34 C35 C44 -145.5(5) . . . . ?
C37 C32 C36 C35 -143.4(5) . . . . ?
C30 C32 C36 C35 2.3(8) . . . . ?
C37 C32 C36 C46 4.6(7) . . . . ?
C30 C32 C36 C46 150.3(5) . . . . ?
C34 C35 C36 C32 12.0(9) . . . . ?
C44 C35 C36 C32 142.6(5) . . . . ?
C34 C35 C36 C46 -132.9(7) . . . . ?
C44 C35 C36 C46 -2.3(8) . . . . ?
C36 C32 C37 C38 144.2(6) . . . . ?
C30 C32 C37 C38 -4.6(9) . . . . ?
C36 C32 C37 C49 -4.2(6) . . . . ?
C30 C32 C37 C49 -152.9(5) . . . . ?
C32 C37 C38 C51 -140.8(6) . . . . ?
C49 C37 C38 C51 3.1(9) . . . . ?
C32 C37 C38 C39 -9.6(9) . . . . ?
C49 C37 C38 C39 134.3(6) . . . . ?
C40 C33 C39 C53 3.9(8) . . . . ?
C30 C33 C39 C53 147.1(5) . . . . ?
C40 C33 C39 C38 -138.2(5) . . . . ?
C30 C33 C39 C38 4.9(8) . . . . ?
C37 C38 C39 C33 9.5(9) . . . . ?
C51 C38 C39 C33 147.3(5) . . . . ?
C37 C38 C39 C53 -138.6(6) . . . . ?
C51 C38 C39 C53 -0.9(6) . . . . ?
C39 C33 C40 C55 -7.0(7) . . . . ?
C30 C33 C40 C55 -155.4(5) . . . . ?
C39 C33 C40 C41 140.6(5) . . . . ?
C30 C33 C40 C41 -7.7(6) . . . . ?
C55 C40 C41 C58 0.0(8) . . . . ?
C33 C40 C41 C58 -146.7(5) . . . . ?
C55 C40 C41 C31 145.6(6) . . . . ?
C33 C40 C41 C31 -1.2(6) . . . . ?
C34 C31 C41 C58 6.9(8) . . . . ?
C30 C31 C41 C58 154.9(5) . . . . ?
C34 C31 C41 C40 -138.4(5) . . . . ?
C30 C31 C41 C40 9.6(6) . . . . ?
C35 C34 C42 C59 -142.2(6) . . . . ?
C31 C34 C42 C59 3.6(9) . . . . ?
C35 C34 C42 C43 1.2(7) . . . . ?
C31 C34 C42 C43 147.0(5) . . . . ?
C34 C42 C43 C44 -3.8(7) . . . . ?
C59 C42 C43 C44 141.0(6) . . . . ?
C34 C42 C43 C63 -144.8(5) . . . . ?
C59 C42 C43 C63 0.0(8) . . . . ?
C42 C43 C44 C45 -140.5(8) . . . . ?
C63 C43 C44 C45 -0.3(10) . . . . ?
C42 C43 C44 C35 4.5(6) . . . . ?
C63 C43 C44 C35 144.7(5) . . . . ?
C36 C35 C44 C45 3.5(9) . . . . ?
C34 C35 C44 C45 143.9(7) . . . . ?
C36 C35 C44 C43 -143.9(5) . . . . ?
C34 C35 C44 C43 -3.5(6) . . . . ?
C43 C44 C45 C65 -1.6(11) . . . . ?
C35 C44 C45 C65 -140.5(7) . . . . ?
C43 C44 C45 C47 136.8(7) . . . . ?
C35 C44 C45 C47 -2.1(10) . . . . ?
C32 C36 C46 C47 -146.4(7) . . . . ?
C35 C36 C46 C47 -0.1(10) . . . . ?
C32 C36 C46 C49 -3.1(8) . . . . ?
C35 C36 C46 C49 143.2(7) . . . . ?
C49 C46 C47 C66 -3.2(10) . . . . ?
C36 C46 C47 C66 136.0(8) . . . . ?
C49 C46 C47 C45 -137.4(7) . . . . ?
C36 C46 C47 C45 1.7(10) . . . . ?
C44 C45 C47 C46 -0.4(10) . . . . ?
C65 C45 C47 C46 139.9(7) . . . . ?
C44 C45 C47 C66 -144.3(7) . . . . ?
C65 C45 C47 C66 -3.9(7) . . . . ?
C50 C48 C49 C46 140.2(7) . . . . ?
C67 C48 C49 C46 3.0(9) . . . . ?
C50 C48 C49 C37 -1.8(10) . . . . ?
C67 C48 C49 C37 -139.0(7) . . . . ?
C47 C46 C49 C48 -0.4(10) . . . . ?
C36 C46 C49 C48 -145.4(6) . . . . ?
C47 C46 C49 C37 145.2(6) . . . . ?
C36 C46 C49 C37 0.2(8) . . . . ?
C38 C37 C49 C48 0.2(10) . . . . ?
C32 C37 C49 C48 149.3(6) . . . . ?
C38 C37 C49 C46 -146.6(7) . . . . ?
C32 C37 C49 C46 2.5(7) . . . . ?
C49 C48 C50 C51 -0.1(10) . . . . ?
C67 C48 C50 C51 141.1(6) . . . . ?
C49 C48 C50 C70 -141.1(6) . . . . ?
C67 C48 C50 C70 0.0(6) . . . . ?
C70 C50 C51 C52 0.1(9) . . . . ?
C48 C50 C51 C52 -137.4(7) . . . . ?
C70 C50 C51 C38 140.8(6) . . . . ?
C48 C50 C51 C38 3.3(9) . . . . ?
C37 C38 C51 C50 -4.9(9) . . . . ?
C39 C38 C51 C50 -143.5(6) . . . . ?
C37 C38 C51 C52 140.0(6) . . . . ?
C39 C38 C51 C52 1.4(6) . . . . ?
C50 C51 C52 C53 142.8(5) . . . . ?
C38 C51 C52 C53 -1.4(7) . . . . ?
C50 C51 C52 C68 1.8(9) . . . . ?
C38 C51 C52 C68 -142.4(6) . . . . ?
C51 C52 C53 C39 0.9(6) . . . . ?
C68 C52 C53 C39 144.7(5) . . . . ?
C51 C52 C53 C54 -142.9(5) . . . . ?
C68 C52 C53 C54 0.9(7) . . . . ?
C33 C39 C53 C52 -144.9(6) . . . . ?
C38 C39 C53 C52 0.0(6) . . . . ?
C33 C39 C53 C54 -0.7(8) . . . . ?
C38 C39 C53 C54 144.3(5) . . . . ?
C52 C53 C54 C75 1.1(9) . . . . ?
C39 C53 C54 C75 -139.3(7) . . . . ?
C52 C53 C54 C55 140.5(6) . . . . ?
C39 C53 C54 C55 0.1(7) . . . . ?
C41 C40 C55 C54 -135.6(6) . . . . ?
C33 C40 C55 C54 7.0(9) . . . . ?
C41 C40 C55 C56 0.9(9) . . . . ?
C33 C40 C55 C56 143.5(6) . . . . ?
C75 C54 C55 C40 141.1(7) . . . . ?
C53 C54 C55 C40 -3.5(8) . . . . ?
C75 C54 C55 C56 0.2(7) . . . . ?
C53 C54 C55 C56 -144.3(5) . . . . ?
C40 C55 C56 C57 -0.4(9) . . . . ?
C54 C55 C56 C57 142.9(6) . . . . ?
C40 C55 C56 C76 -141.2(6) . . . . ?
C54 C55 C56 C76 2.0(7) . . . . ?
C76 C56 C57 C58 136.4(7) . . . . ?
C55 C56 C57 C58 -1.0(10) . . . . ?
C76 C56 C57 C60 -2.5(8) . . . . ?
C55 C56 C57 C60 -140.0(6) . . . . ?
C40 C41 C58 C57 -1.3(8) . . . . ?
C31 C41 C58 C57 -143.1(6) . . . . ?
C40 C41 C58 C59 137.3(7) . . . . ?
C31 C41 C58 C59 -4.5(9) . . . . ?
C56 C57 C58 C41 1.9(9) . . . . ?
C60 C57 C58 C41 143.4(6) . . . . ?
C56 C57 C58 C59 -141.2(7) . . . . ?
C60 C57 C58 C59 0.3(6) . . . . ?
C34 C42 C59 C61 136.6(7) . . . . ?
C43 C42 C59 C61 -1.8(9) . . . . ?
C34 C42 C59 C58 -1.0(9) . . . . ?
C43 C42 C59 C58 -139.4(6) . . . . ?
C41 C58 C59 C61 -140.9(6) . . . . ?
C57 C58 C59 C61 -0.3(7) . . . . ?
C41 C58 C59 C42 1.5(9) . . . . ?
C57 C58 C59 C42 142.1(6) . . . . ?
C56 C57 C60 C78 5.0(9) . . . . ?
C58 C57 C60 C78 -140.7(7) . . . . ?
C56 C57 C60 C61 145.4(6) . . . . ?
C58 C57 C60 C61 -0.2(6) . . . . ?
C42 C59 C61 C62 2.3(10) . . . . ?
C58 C59 C61 C62 142.7(6) . . . . ?
C42 C59 C61 C60 -140.4(6) . . . . ?
C58 C59 C61 C60 0.1(7) . . . . ?
C78 C60 C61 C62 -3.5(10) . . . . ?
C57 C60 C61 C62 -143.1(6) . . . . ?
C78 C60 C61 C59 139.6(7) . . . . ?
C57 C60 C61 C59 0.0(6) . . . . ?
C59 C61 C62 C63 -0.8(10) . . . . ?
C60 C61 C62 C63 138.2(7) . . . . ?
C59 C61 C62 C81 -138.4(7) . . . . ?
C60 C61 C62 C81 0.6(9) . . . . ?
C61 C62 C63 C64 -142.6(6) . . . . ?
C81 C62 C63 C64 -1.4(7) . . . . ?
C61 C62 C63 C43 -1.0(9) . . . . ?
C81 C62 C63 C43 140.2(6) . . . . ?
C44 C43 C63 C62 -138.1(6) . . . . ?
C42 C43 C63 C62 1.4(8) . . . . ?
C44 C43 C63 C64 1.6(8) . . . . ?
C42 C43 C63 C64 141.1(5) . . . . ?
C62 C63 C64 C65 142.8(5) . . . . ?
C43 C63 C64 C65 -1.1(7) . . . . ?
C62 C63 C64 C82 0.9(6) . . . . ?
C43 C63 C64 C82 -143.0(5) . . . . ?
C44 C45 C65 C64 2.1(11) . . . . ?
C47 C45 C65 C64 -139.2(7) . . . . ?
C44 C45 C65 C77 143.8(7) . . . . ?
C47 C45 C65 C77 2.4(7) . . . . ?
C82 C64 C65 C45 134.6(7) . . . . ?
C63 C64 C65 C45 -0.7(9) . . . . ?
C82 C64 C65 C77 -5.0(8) . . . . ?
C63 C64 C65 C77 -140.3(5) . . . . ?
C46 C47 C66 C67 3.7(9) . . . . ?
C45 C47 C66 C67 144.8(6) . . . . ?
C46 C47 C66 C77 -137.1(7) . . . . ?
C45 C47 C66 C77 4.0(7) . . . . ?
C47 C66 C67 C48 -0.9(8) . . . . ?
C77 C66 C67 C48 139.9(6) . . . . ?
C47 C66 C67 C71 -135.8(6) . . . . ?
C77 C66 C67 C71 4.9(9) . . . . ?
C49 C48 C67 C66 -2.2(8) . . . . ?
C50 C48 C67 C66 -143.6(6) . . . . ?
C49 C48 C67 C71 141.3(6) . . . . ?
C50 C48 C67 C71 0.0(6) . . . . ?
C51 C52 C68 C74 138.5(6) . . . . ?
C53 C52 C68 C74 -0.4(8) . . . . ?
C51 C52 C68 C69 -1.0(8) . . . . ?
C53 C52 C68 C69 -139.8(6) . . . . ?
C74 C68 C69 C88 1.9(7) . . . . ?
C52 C68 C69 C88 144.0(5) . . . . ?
C74 C68 C69 C70 -143.6(6) . . . . ?
C52 C68 C69 C70 -1.5(8) . . . . ?
C51 C50 C70 C69 -2.8(9) . . . . ?
C48 C50 C70 C69 139.2(6) . . . . ?
C51 C50 C70 C71 -142.2(6) . . . . ?
C48 C50 C70 C71 -0.1(6) . . . . ?
C88 C69 C70 C50 -136.3(7) . . . . ?
C68 C69 C70 C50 3.5(9) . . . . ?
C88 C69 C70 C71 0.9(9) . . . . ?
C68 C69 C70 C71 140.8(6) . . . . ?
C50 C70 C71 C72 139.7(7) . . . . ?
C69 C70 C71 C72 -3.4(9) . . . . ?
C50 C70 C71 C67 0.1(6) . . . . ?
C69 C70 C71 C67 -143.1(5) . . . . ?
C66 C67 C71 C72 -5.8(9) . . . . ?
C48 C67 C71 C72 -145.0(6) . . . . ?
C66 C67 C71 C70 139.2(6) . . . . ?
C48 C67 C71 C70 -0.1(6) . . . . ?
C70 C71 C72 C87 3.8(10) . . . . ?
C67 C71 C72 C87 142.0(6) . . . . ?
C70 C71 C72 C73 -135.0(8) . . . . ?
C67 C71 C72 C73 3.2(9) . . . . ?
C71 C72 C73 C77 -0.5(10) . . . . ?
C87 C72 C73 C77 -143.0(6) . . . . ?
C71 C72 C73 C83 141.9(6) . . . . ?
C87 C72 C73 C83 -0.6(6) . . . . ?
C69 C68 C74 C75 139.0(7) . . . . ?
C52 C68 C74 C75 -2.4(10) . . . . ?
C69 C68 C74 C89 -0.4(6) . . . . ?
C52 C68 C74 C89 -141.8(5) . . . . ?
C68 C74 C75 C54 4.3(11) . . . . ?
C89 C74 C75 C54 138.5(7) . . . . ?
C68 C74 C75 C76 -133.5(8) . . . . ?
C89 C74 C75 C76 0.7(9) . . . . ?
C55 C54 C75 C74 -145.0(7) . . . . ?
C53 C54 C75 C74 -3.6(10) . . . . ?
C55 C54 C75 C76 -2.2(7) . . . . ?
C53 C54 C75 C76 139.2(6) . . . . ?
C57 C56 C76 C79 0.0(10) . . . . ?
C55 C56 C76 C79 140.7(7) . . . . ?
C57 C56 C76 C75 -143.8(6) . . . . ?
C55 C56 C76 C75 -3.2(7) . . . . ?
C74 C75 C76 C79 -3.9(10) . . . . ?
C54 C75 C76 C79 -144.5(7) . . . . ?
C74 C75 C76 C56 143.9(7) . . . . ?
C54 C75 C76 C56 3.4(8) . . . . ?
C72 C73 C77 C66 -0.5(9) . . . . ?
C83 C73 C77 C66 -136.6(7) . . . . ?
C72 C73 C77 C65 135.6(7) . . . . ?
C83 C73 C77 C65 -0.5(9) . . . . ?
C67 C66 C77 C73 -1.6(9) . . . . ?
C47 C66 C77 C73 139.6(7) . . . . ?
C67 C66 C77 C65 -143.9(5) . . . . ?
C47 C66 C77 C65 -2.8(7) . . . . ?
C45 C65 C77 C73 -143.0(7) . . . . ?
C64 C65 C77 C73 3.9(8) . . . . ?
C45 C65 C77 C66 0.0(7) . . . . ?
C64 C65 C77 C66 146.9(5) . . . . ?
C57 C60 C78 C79 -4.8(11) . . . . ?
C61 C60 C78 C79 -137.9(8) . . . . ?
C57 C60 C78 C80 138.2(7) . . . . ?
C61 C60 C78 C80 5.1(11) . . . . ?
C56 C76 C79 C78 0.5(11) . . . . ?
C75 C76 C79 C78 140.4(7) . . . . ?
C56 C76 C79 C86 -134.8(9) . . . . ?
C75 C76 C79 C86 5.1(11) . . . . ?
C60 C78 C79 C76 2.1(11) . . . . ?
C80 C78 C79 C76 -143.1(7) . . . . ?
C60 C78 C79 C86 145.5(7) . . . . ?
C80 C78 C79 C86 0.3(9) . . . . ?
C60 C78 C80 C81 -4.4(11) . . . . ?
C79 C78 C80 C81 142.6(8) . . . . ?
C60 C78 C80 C84 -146.4(7) . . . . ?
C79 C78 C80 C84 0.6(8) . . . . ?
C78 C80 C81 C82 -134.4(8) . . . . ?
C84 C80 C81 C82 2.2(11) . . . . ?
C78 C80 C81 C62 1.7(11) . . . . ?
C84 C80 C81 C62 138.2(7) . . . . ?
C61 C62 C81 C80 0.1(10) . . . . ?
C63 C62 C81 C80 -142.5(7) . . . . ?
C61 C62 C81 C82 143.9(6) . . . . ?
C63 C62 C81 C82 1.3(7) . . . . ?
C65 C64 C82 C83 2.7(9) . . . . ?
C63 C64 C82 C83 141.3(6) . . . . ?
C65 C64 C82 C81 -138.7(6) . . . . ?
C63 C64 C82 C81 0.0(6) . . . . ?
C80 C81 C82 C83 -3.9(10) . . . . ?
C62 C81 C82 C83 -145.9(6) . . . . ?
C80 C81 C82 C64 141.3(8) . . . . ?
C62 C81 C82 C64 -0.8(7) . . . . ?
C64 C82 C83 C85 -137.3(7) . . . . ?
C81 C82 C83 C85 2.6(9) . . . . ?
C64 C82 C83 C73 1.1(9) . . . . ?
C81 C82 C83 C73 141.1(6) . . . . ?
C77 C73 C83 C82 -2.1(9) . . . . ?
C72 C73 C83 C82 -144.2(6) . . . . ?
C77 C73 C83 C85 142.3(6) . . . . ?
C72 C73 C83 C85 0.3(6) . . . . ?
C81 C80 C84 C86 -144.7(8) . . . . ?
C78 C80 C84 C86 -1.3(7) . . . . ?
C81 C80 C84 C85 0.8(10) . . . . ?
C78 C80 C84 C85 144.2(6) . . . . ?
C86 C84 C85 C87 -3.5(10) . . . . ?
C80 C84 C85 C87 -140.0(6) . . . . ?
C86 C84 C85 C83 134.4(8) . . . . ?
C80 C84 C85 C83 -2.0(8) . . . . ?
C82 C83 C85 C84 0.2(9) . . . . ?
C73 C83 C85 C84 -140.8(5) . . . . ?
C82 C83 C85 C87 141.2(6) . . . . ?
C73 C83 C85 C87 0.1(6) . . . . ?
C85 C84 C86 C89 6.0(11) . . . . ?
C80 C84 C86 C89 146.2(6) . . . . ?
C85 C84 C86 C79 -138.5(8) . . . . ?
C80 C84 C86 C79 1.6(8) . . . . ?
C76 C79 C86 C84 137.7(9) . . . . ?
C78 C79 C86 C84 -1.3(9) . . . . ?
C76 C79 C86 C89 -2.9(13) . . . . ?
C78 C79 C86 C89 -141.9(8) . . . . ?
C84 C85 C87 C72 142.3(6) . . . . ?
C83 C85 C87 C72 -0.5(6) . . . . ?
C84 C85 C87 C88 1.3(8) . . . . ?
C83 C85 C87 C88 -141.5(5) . . . . ?
C71 C72 C87 C85 -143.2(6) . . . . ?
C73 C72 C87 C85 0.7(7) . . . . ?
C71 C72 C87 C88 -1.5(9) . . . . ?
C73 C72 C87 C88 142.4(5) . . . . ?
C68 C69 C88 C89 -2.9(7) . . . . ?
C70 C69 C88 C89 140.3(6) . . . . ?
C68 C69 C88 C87 -142.1(6) . . . . ?
C70 C69 C88 C87 1.0(9) . . . . ?
C85 C87 C88 C89 -2.3(8) . . . . ?
C72 C87 C88 C89 -140.2(6) . . . . ?
C85 C87 C88 C69 137.1(6) . . . . ?
C72 C87 C88 C69 -0.8(8) . . . . ?
C69 C88 C89 C86 -135.8(8) . . . . ?
C87 C88 C89 C86 5.9(10) . . . . ?
C69 C88 C89 C74 2.5(7) . . . . ?
C87 C88 C89 C74 144.3(5) . . . . ?
C84 C86 C89 C88 -7.6(11) . . . . ?
C79 C86 C89 C88 133.8(9) . . . . ?
C84 C86 C89 C74 -141.9(6) . . . . ?
C79 C86 C89 C74 -0.5(10) . . . . ?
C75 C74 C89 C88 -144.3(6) . . . . ?
C68 C74 C89 C88 -1.2(6) . . . . ?
C75 C74 C89 C86 1.4(9) . . . . ?
C68 C74 C89 C86 144.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.143
_database_code_depnum_ccdc_archive 'CCDC 986394'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_a04252011_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct,
 toluene (two molecules) solvate 
;
_chemical_name_common            IDipp-C60
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2, 2(C7 H8)'
_chemical_formula_sum            'C101 H52 N2'
_chemical_formula_weight         1293.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   14.5190(8)
_cell_length_b                   19.3733(11)
_cell_length_c                   22.0000(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8870(10)
_cell_angle_gamma                90.00
_cell_volume                     6173.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54477
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         30.64
_reflns_number_total             19020
_reflns_number_gt                14118
_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. After convergence, 20 residual 
 peaks above 0.70 were all in  the fullerene moiety, suggesting a small amount
 of disorder about the C60 rotation axis, C1-C28...C82.  Disorder was modeled
 as a rigid-body C60 rotator constructed from the major conformer (FRAG).  
 Convergence gives occupancies of 0.914/0.086; the minor conformer represents
 a 128 degree rotation of C60 about the C1-C28...C82 axis.
;
_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)+(0.0707P)²+2.7738P] 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         19020
_refine_ls_number_parameters     981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.25257(7) 0.30151(5) 0.29458(5) 0.01311(19) Uani 1 1 d . A .
N2 N 0.24914(7) 0.18988(5) 0.29125(5) 0.01320(19) Uani 1 1 d . A .
C1 C 0.30019(8) 0.24418(6) 0.31252(5) 0.0117(2) Uani 1 1 d . . .
C2 C 0.17185(9) 0.28326(7) 0.26141(6) 0.0178(2) Uani 1 1 d . . .
H2 H 0.1267 0.3139 0.2434 0.021 Uiso 1 1 calc R A .
C3 C 0.16951(9) 0.21366(7) 0.25945(6) 0.0185(2) Uani 1 1 d . A .
H3 H 0.1222 0.1861 0.2400 0.022 Uiso 1 1 calc R . .
C4 C 0.27684(8) 0.37311(6) 0.30674(6) 0.0131(2) Uani 1 1 d . . .
C5 C 0.24616(8) 0.40356(6) 0.35956(6) 0.0151(2) Uani 1 1 d . A .
C6 C 0.27017(9) 0.47265(7) 0.36969(6) 0.0199(3) Uani 1 1 d . . .
H6 H 0.2518 0.4953 0.4052 0.024 Uiso 1 1 calc R A .
C7 C 0.32047(10) 0.50873(7) 0.32870(7) 0.0223(3) Uani 1 1 d . A .
H7 H 0.3361 0.5557 0.3366 0.027 Uiso 1 1 calc R . .
C8 C 0.34815(9) 0.47714(7) 0.27643(6) 0.0188(2) Uani 1 1 d . . .
H8 H 0.3819 0.5029 0.2486 0.023 Uiso 1 1 calc R A .
C9 C 0.32711(8) 0.40792(6) 0.26404(6) 0.0139(2) Uani 1 1 d . A .
C10 C 0.18926(9) 0.36410(7) 0.40359(6) 0.0200(3) Uani 1 1 d . . .
H10 H 0.2067 0.3143 0.4014 0.024 Uiso 1 1 calc R A .
C11 C 0.20872(12) 0.38779(9) 0.46954(7) 0.0310(3) Uani 1 1 d . A .
H11A H 0.2754 0.3871 0.4799 0.046 Uiso 1 1 calc R . .
H11B H 0.1779 0.3566 0.4968 0.046 Uiso 1 1 calc R . .
H11C H 0.1853 0.4348 0.4741 0.046 Uiso 1 1 calc R . .
C12 C 0.08558(10) 0.36980(9) 0.38504(8) 0.0301(3) Uani 1 1 d . A .
H12A H 0.0505 0.3438 0.4139 0.045 Uiso 1 1 calc R . .
H12B H 0.0732 0.3509 0.3440 0.045 Uiso 1 1 calc R . .
H12C H 0.0669 0.4184 0.3854 0.045 Uiso 1 1 calc R . .
C13 C 0.35740(9) 0.37328(7) 0.20667(6) 0.0171(2) Uani 1 1 d . . .
H13 H 0.3603 0.3225 0.2145 0.020 Uiso 1 1 calc R A .
C14 C 0.28657(11) 0.38555(9) 0.15274(7) 0.0270(3) Uani 1 1 d . A .
H16A H 0.2270 0.3657 0.1620 0.041 Uiso 1 1 calc R . .
H16B H 0.3080 0.3635 0.1162 0.041 Uiso 1 1 calc R . .
H16C H 0.2794 0.4353 0.1456 0.041 Uiso 1 1 calc R . .
C15 C 0.45364(10) 0.39670(8) 0.19056(6) 0.0223(3) Uani 1 1 d . A .
H15A H 0.4503 0.4441 0.1751 0.034 Uiso 1 1 calc R . .
H15B H 0.4759 0.3661 0.1592 0.034 Uiso 1 1 calc R . .
H15C H 0.4962 0.3948 0.2270 0.034 Uiso 1 1 calc R . .
C16 C 0.26473(8) 0.11571(6) 0.29631(5) 0.0122(2) Uani 1 1 d . . .
C17 C 0.22533(8) 0.08046(6) 0.34370(6) 0.0139(2) Uani 1 1 d . A .
C18 C 0.23213(9) 0.00857(6) 0.34313(6) 0.0180(2) Uani 1 1 d . . .
H18 H 0.2055 -0.0175 0.3740 0.022 Uiso 1 1 calc R A .
C19 C 0.27714(10) -0.02542(7) 0.29825(6) 0.0209(3) Uani 1 1 d . A .
H19 H 0.2809 -0.0744 0.2987 0.025 Uiso 1 1 calc R . .
C20 C 0.31682(9) 0.01146(7) 0.25267(6) 0.0186(2) Uani 1 1 d . . .
H20 H 0.3487 -0.0126 0.2229 0.022 Uiso 1 1 calc R A .
C21 C 0.31052(8) 0.08333(6) 0.24998(6) 0.0143(2) Uani 1 1 d . A .
C22 C 0.17855(9) 0.11762(7) 0.39424(6) 0.0191(2) Uani 1 1 d . . .
H22 H 0.2053 0.1651 0.3980 0.023 Uiso 1 1 calc R A .
C23 C 0.07441(11) 0.12484(11) 0.37866(8) 0.0370(4) Uani 1 1 d . A .
H23A H 0.0638 0.1505 0.3404 0.055 Uiso 1 1 calc R . .
H23B H 0.0463 0.1498 0.4115 0.055 Uiso 1 1 calc R . .
H23C H 0.0466 0.0789 0.3741 0.055 Uiso 1 1 calc R . .
C24 C 0.19489(11) 0.08197(8) 0.45623(7) 0.0248(3) Uani 1 1 d . A .
H24A H 0.1610 0.0382 0.4558 0.037 Uiso 1 1 calc R . .
H24B H 0.1731 0.1119 0.4882 0.037 Uiso 1 1 calc R . .
H24C H 0.2610 0.0730 0.4644 0.037 Uiso 1 1 calc R . .
C25 C 0.35343(9) 0.12396(7) 0.19972(6) 0.0193(2) Uani 1 1 d . . .
H25 H 0.3730 0.1698 0.2170 0.023 Uiso 1 1 calc R A .
C26 C 0.43919(11) 0.08859(8) 0.17738(7) 0.0274(3) Uani 1 1 d . A .
H26B H 0.4795 0.0738 0.2125 0.041 Uiso 1 1 calc R . .
H26C H 0.4725 0.1211 0.1527 0.041 Uiso 1 1 calc R . .
H26A H 0.4204 0.0483 0.1526 0.041 Uiso 1 1 calc R . .
C27 C 0.28439(12) 0.13723(10) 0.14506(7) 0.0339(4) Uani 1 1 d . A .
H27B H 0.2664 0.0932 0.1258 0.051 Uiso 1 1 calc R . .
H27C H 0.3131 0.1667 0.1155 0.051 Uiso 1 1 calc R . .
H27A H 0.2295 0.1603 0.1590 0.051 Uiso 1 1 calc R . .
C28 C 0.39310(9) 0.24179(7) 0.34897(6) 0.0107(2) Uani 0.9143(12) 1 d P A 1
C29 C 0.39289(9) 0.28257(7) 0.41008(6) 0.0136(2) Uani 0.9143(12) 1 d P A 1
C30 C 0.46942(9) 0.28243(7) 0.31731(6) 0.0125(2) Uani 0.9143(12) 1 d P A 1
C31 C 0.42680(9) 0.16863(7) 0.36199(6) 0.0143(2) Uani 0.9143(12) 1 d P A 1
C32 C 0.39273(9) 0.25049(8) 0.46618(6) 0.0165(3) Uani 0.9143(12) 1 d P A 1
C33 C 0.40544(9) 0.17619(8) 0.47317(7) 0.0178(3) Uani 0.9143(12) 1 d P A 1
C34 C 0.42683(10) 0.13899(7) 0.42158(7) 0.0180(3) Uani 0.9143(12) 1 d P A 1
C35 C 0.44261(9) 0.34654(7) 0.40527(6) 0.0157(3) Uani 0.9143(12) 1 d P A 1
C36 C 0.4895(2) 0.34624(8) 0.34881(7) 0.0135(5) Uani 0.9143(12) 1 d P A 1
C37 C 0.50074(10) 0.13902(7) 0.33244(6) 0.0163(3) Uani 0.9143(12) 1 d P A 1
C38 C 0.55475(10) 0.17543(8) 0.29309(6) 0.0182(3) Uani 0.9143(12) 1 d P A 1
C39 C 0.53911(10) 0.24972(7) 0.28845(6) 0.0148(2) Uani 0.9143(12) 1 d P A 1
C40 C 0.73340(10) 0.36028(9) 0.34780(8) 0.0241(3) Uani 0.9143(12) 1 d P A 1
C41 C 0.64558(10) 0.34674(8) 0.31396(7) 0.0194(3) Uani 0.9143(12) 1 d P A 1
C42 C 0.57404(10) 0.37957(7) 0.34615(7) 0.0175(3) Uani 0.9143(12) 1 d P A 1
C43 C 0.69910(10) 0.23002(9) 0.29029(7) 0.0209(3) Uani 0.9143(12) 1 d P A 1
C44 C 0.65341(11) 0.16381(9) 0.29563(7) 0.0220(3) Uani 0.9143(12) 1 d P A 1
C45 C 0.61670(10) 0.41337(7) 0.39976(7) 0.0195(3) Uani 0.9143(12) 1 d P A 1
C46 C 0.78157(11) 0.12657(9) 0.36717(7) 0.0246(3) Uani 0.9143(12) 1 d P A 1
C47 C 0.82649(10) 0.18990(10) 0.36210(7) 0.0259(3) Uani 0.9143(12) 1 d P A 1
C48 C 0.78326(10) 0.24324(9) 0.32264(7) 0.0232(3) Uani 0.9143(12) 1 d P A 1
C49 C 0.63795(11) 0.07291(7) 0.37159(7) 0.0223(3) Uani 0.9143(12) 1 d P A 1
C50 C 0.54373(11) 0.08493(7) 0.37129(8) 0.0193(3) Uani 0.9143(12) 1 d P A 1
C51 C 0.49749(10) 0.08483(7) 0.42651(7) 0.0196(3) Uani 0.9143(12) 1 d P A 1
C52 C 0.54633(10) 0.07283(7) 0.48177(7) 0.0215(3) Uani 0.9143(12) 1 d P A 1
C53 C 0.43640(10) 0.28471(8) 0.51970(6) 0.0194(3) Uani 0.9143(12) 1 d P A 1
C54 C 0.69048(14) 0.06009(7) 0.42963(8) 0.0227(3) Uani 0.9143(12) 1 d P A 1
C55 C 0.77933(10) 0.09357(8) 0.42664(8) 0.0237(3) Uani 0.9143(12) 1 d P A 1
C56 C 0.82021(10) 0.12575(8) 0.47813(8) 0.0241(3) Uani 0.9143(12) 1 d P A 1
C57 C 0.77299(13) 0.12590(16) 0.53451(7) 0.0214(4) Uani 0.9143(12) 1 d P A 1
C58 C 0.68729(12) 0.09401(8) 0.53670(9) 0.0214(3) Uani 0.9143(12) 1 d P A 1
C59 C 0.61477(10) 0.12715(8) 0.56894(7) 0.0205(3) Uani 0.9143(12) 1 d P A 1
C60 C 0.47977(10) 0.34823(8) 0.51510(7) 0.0203(3) Uani 0.9143(12) 1 d P A 1
C61 C 0.52726(11) 0.11380(8) 0.53538(7) 0.0216(3) Uani 0.9143(12) 1 d P A 1
C62 C 0.45966(11) 0.16487(8) 0.52977(7) 0.0205(3) Uani 0.9143(12) 1 d P A 1
C63 C 0.47779(10) 0.23091(9) 0.55918(6) 0.0209(3) Uani 0.9143(12) 1 d P A 1
C64 C 0.56139(14) 0.24367(10) 0.59232(7) 0.0206(3) Uani 0.9143(12) 1 d P A 1
C65 C 0.63193(10) 0.19061(8) 0.59778(6) 0.0204(3) Uani 0.9143(12) 1 d P A 1
C66 C 0.72109(10) 0.22391(8) 0.59466(7) 0.0204(3) Uani 0.9143(12) 1 d P A 1
C67 C 0.70591(11) 0.29803(8) 0.58849(7) 0.0222(3) Uani 0.9143(12) 1 d P A 1
C68 C 0.71517(10) 0.40151(8) 0.40138(8) 0.0226(3) Uani 0.9143(12) 1 d P A 1
C69 C 0.60648(11) 0.31049(9) 0.58654(7) 0.0227(3) Uani 0.9143(12) 1 d P A 1
C70 C 0.57153(14) 0.41402(8) 0.45333(8) 0.0216(3) Uani 0.9143(12) 1 d P A 1
C71 C 0.56678(11) 0.36121(8) 0.54917(7) 0.0223(3) Uani 0.9143(12) 1 d P A 1
C72 C 0.48246(10) 0.38048(7) 0.45637(7) 0.0184(3) Uani 0.9143(12) 1 d P A 1
C73 C 0.62383(11) 0.40205(8) 0.51123(7) 0.0229(3) Uani 0.9143(12) 1 d P A 1
C74 C 0.71846(11) 0.39024(8) 0.51229(8) 0.0229(3) Uani 0.9143(12) 1 d P A 1
C75 C 0.80083(10) 0.30928(9) 0.35239(8) 0.0255(3) Uani 0.9143(12) 1 d P A 1
C76 C 0.86820(10) 0.22402(9) 0.41602(7) 0.0241(3) Uani 0.9143(12) 1 d P A 1
C77 C 0.86564(10) 0.19210(9) 0.47276(8) 0.0225(3) Uani 0.9143(12) 1 d P A 1
C78 C 0.75999(11) 0.33708(8) 0.55162(7) 0.0224(3) Uani 0.9143(12) 1 d P A 1
C79 C 0.83554(10) 0.33700(8) 0.46064(8) 0.0249(3) Uani 0.9143(12) 1 d P A 1
C80 C 0.83265(10) 0.30411(8) 0.51998(8) 0.0222(3) Uani 0.9143(12) 1 d P A 1
C81 C 0.85306(10) 0.29748(9) 0.40999(8) 0.0248(3) Uani 0.9143(12) 1 d P A 1
C82 C 0.84653(10) 0.23305(8) 0.52555(7) 0.0213(3) Uani 0.9143(12) 1 d P A 1
C83 C 0.79007(10) 0.19233(8) 0.56405(7) 0.0208(3) Uani 0.9143(12) 1 d P A 1
C84 C 0.62879(10) 0.28290(9) 0.28600(7) 0.0183(3) Uani 0.9143(12) 1 d P A 1
C85 C 0.64485(10) 0.06011(7) 0.48317(7) 0.0206(3) Uani 0.9143(12) 1 d P A 1
C86 C 0.76499(11) 0.39033(8) 0.45650(8) 0.0241(3) Uani 0.9143(12) 1 d P A 1
C87 C 0.69513(11) 0.11292(8) 0.33324(7) 0.0233(3) Uani 0.9143(12) 1 d P A 1
C88 C 0.96198(10) 0.44428(8) 0.69021(7) 0.0251(3) Uani 1 1 d . . .
C89 C 0.93273(11) 0.42999(8) 0.62987(8) 0.0280(3) Uani 1 1 d . . .
H89 H 0.8739 0.4095 0.6210 0.034 Uiso 1 1 calc R . .
C90 C 0.98781(12) 0.44505(8) 0.58254(7) 0.0309(3) Uani 1 1 d . . .
H90 H 0.9671 0.4342 0.5418 0.037 Uiso 1 1 calc R . .
C91 C 1.07317(11) 0.47599(8) 0.59480(8) 0.0295(3) Uani 1 1 d . . .
H91 H 1.1107 0.4872 0.5625 0.035 Uiso 1 1 calc R . .
C92 C 1.10325(10) 0.49046(8) 0.65454(7) 0.0254(3) Uani 1 1 d . . .
H92 H 1.1617 0.5116 0.6632 0.031 Uiso 1 1 calc R . .
C93 C 1.04861(10) 0.47423(8) 0.70179(7) 0.0239(3) Uani 1 1 d . . .
H93 H 1.0705 0.4837 0.7426 0.029 Uiso 1 1 calc R . .
C94 C 0.90072(13) 0.42875(12) 0.74098(9) 0.0468(5) Uani 1 1 d . . .
H94A H 0.8577 0.3916 0.7284 0.070 Uiso 1 1 calc R . .
H94B H 0.8658 0.4702 0.7504 0.070 Uiso 1 1 calc R . .
H94D H 0.9387 0.4143 0.7773 0.070 Uiso 1 1 calc R . .
C95 C 0.03463(10) 0.29183(8) 0.11576(7) 0.0236(3) Uani 1 1 d . . .
C96 C 0.03099(11) 0.36336(9) 0.12167(8) 0.0298(3) Uani 1 1 d . . .
H96 H 0.0614 0.3917 0.0940 0.036 Uiso 1 1 calc R . .
C97 C -0.01630(13) 0.39371(9) 0.16720(9) 0.0370(4) Uani 1 1 d . . .
H97 H -0.0177 0.4426 0.1706 0.044 Uiso 1 1 calc R . .
C98 C -0.06139(12) 0.35377(10) 0.20773(8) 0.0374(4) Uani 1 1 d . . .
H98 H -0.0935 0.3749 0.2390 0.045 Uiso 1 1 calc R . .
C99 C -0.05942(11) 0.28289(10) 0.20242(8) 0.0326(4) Uani 1 1 d . . .
H99 H -0.0908 0.2550 0.2299 0.039 Uiso 1 1 calc R . .
C100 C -0.01158(10) 0.25205(8) 0.15695(7) 0.0268(3) Uani 1 1 d . . .
H100 H -0.0103 0.2032 0.1539 0.032 Uiso 1 1 calc R . .
C101 C 0.08612(12) 0.25802(10) 0.06646(8) 0.0350(4) Uani 1 1 d . . .
H01A H 0.0631 0.2759 0.0266 0.052 Uiso 1 1 calc R . .
H01B H 0.0766 0.2080 0.0676 0.052 Uiso 1 1 calc R . .
H01C H 0.1522 0.2682 0.0731 0.052 Uiso 1 1 calc R . .
C128 C 0.3986(2) 0.2434(3) 0.3488(2) 0.010 Uiso 0.0857(12) 1 d PG A 2
C129 C 0.4358(3) 0.1683(2) 0.3549(2) 0.012 Uiso 0.0857(12) 1 d PG A 2
C130 C 0.3916(2) 0.2617(2) 0.4173(2) 0.010 Uiso 0.0857(12) 1 d PG A 2
C131 C 0.4719(3) 0.2889(2) 0.32289(17) 0.011 Uiso 0.0857(12) 1 d PG A 2
C132 C 0.5073(3) 0.1432(2) 0.32376(18) 0.015 Uiso 0.0857(12) 1 d PG A 2
C133 C 0.5623(3) 0.1882(2) 0.28830(15) 0.018 Uiso 0.0857(12) 1 d PG A 2
C134 C 0.5456(3) 0.2593(2) 0.29164(14) 0.016 Uiso 0.0857(12) 1 d PG A 2
C135 C 0.4250(2) 0.1434(2) 0.4167(2) 0.010 Uiso 0.0857(12) 1 d PG A 2
C136 C 0.3990(2) 0.2011(2) 0.4545(2) 0.006(2) Uiso 0.0857(12) 1 d PG A 2
C137 C 0.5039(3) 0.3504(2) 0.35158(18) 0.023(10) Uiso 0.0857(12) 1 d PG A 2
C138 C 0.4782(3) 0.37190(19) 0.4085(2) 0.006(2) Uiso 0.0857(12) 1 d PG A 2
C139 C 0.4235(2) 0.3238(2) 0.4420(2) 0.0013(19) Uiso 0.0857(12) 1 d PG A 2
C140 C 0.5373(3) 0.2549(2) 0.58480(15) 0.035(8) Uiso 0.0857(12) 1 d PG A 2
C141 C 0.4587(3) 0.2688(2) 0.54151(18) 0.021(3) Uiso 0.0857(12) 1 d PG A 2
C142 C 0.4289(2) 0.2045(2) 0.5158(2) 0.026(3) Uiso 0.0857(12) 1 d PG A 2
C143 C 0.5333(3) 0.37615(18) 0.51109(19) 0.033(4) Uiso 0.0857(12) 1 d PG A 2
C144 C 0.5473(3) 0.40266(16) 0.4505(2) 0.019(5) Uiso 0.0857(12) 1 d PG A 2
C145 C 0.4879(3) 0.1496(2) 0.54201(19) 0.026(4) Uiso 0.0857(12) 1 d PG A 2
C146 C 0.7155(3) 0.40113(17) 0.4774(2) 0.021(3) Uiso 0.0857(12) 1 d PG A 2
C147 C 0.7004(3) 0.37662(19) 0.53519(19) 0.039(6) Uiso 0.0857(12) 1 d PG A 2
C148 C 0.6076(3) 0.3631(2) 0.55225(18) 0.024 Uiso 0.0857(12) 1 d PG A 2
C149 C 0.6619(3) 0.39543(17) 0.3743(2) 0.036(4) Uiso 0.0857(12) 1 d PG A 2
C150 C 0.5981(3) 0.3645(2) 0.33386(18) 0.004(3) Uiso 0.0857(12) 1 d PG A 2
C151 C 0.6240(3) 0.3068(2) 0.29585(15) 0.014(4) Uiso 0.0857(12) 1 d PG A 2
C152 C 0.7136(3) 0.2831(2) 0.30044(16) 0.036(4) Uiso 0.0857(12) 1 d PG A 2
C153 C 0.5672(3) 0.08920(19) 0.3512(2) 0.034(6) Uiso 0.0857(12) 1 d PG A 2
C154 C 0.7581(3) 0.37038(19) 0.3800(2) 0.023(3) Uiso 0.0857(12) 1 d PG A 2
C155 C 0.7895(3) 0.37377(19) 0.4428(2) 0.036(6) Uiso 0.0857(12) 1 d PG A 2
C156 C 0.8463(2) 0.3222(2) 0.4679(2) 0.011 Uiso 0.0857(12) 1 d PG A 2
C157 C 0.8724(2) 0.2649(2) 0.4298(2) 0.015(3) Uiso 0.0857(12) 1 d PG A 2
C158 C 0.8405(2) 0.2602(2) 0.3687(2) 0.042(5) Uiso 0.0857(12) 1 d PG A 2
C159 C 0.8097(3) 0.1955(2) 0.34291(19) 0.012 Uiso 0.0857(12) 1 d PG A 2
C160 C 0.5527(3) 0.06353(17) 0.4081(2) 0.026(3) Uiso 0.0857(12) 1 d PG A 2
C161 C 0.7312(3) 0.2092(2) 0.29973(16) 0.042(6) Uiso 0.0857(12) 1 d PG A 2
C162 C 0.6576(3) 0.1638(2) 0.29513(15) 0.020 Uiso 0.0857(12) 1 d PG A 2
C163 C 0.6596(3) 0.1023(2) 0.33276(19) 0.024 Uiso 0.0857(12) 1 d PG A 2
C164 C 0.7343(3) 0.08840(19) 0.3731(2) 0.036(4) Uiso 0.0857(12) 1 d PG A 2
C165 C 0.8129(3) 0.1365(2) 0.3787(2) 0.020 Uiso 0.0857(12) 1 d PG A 2
C166 C 0.8458(2) 0.1406(2) 0.4420(2) 0.007(2) Uiso 0.0857(12) 1 d PG A 2
C167 C 0.7896(3) 0.09396(19) 0.4763(2) 0.011(2) Uiso 0.0857(12) 1 d PG A 2
C168 C 0.5552(3) 0.1810(2) 0.58472(16) 0.034(4) Uiso 0.0857(12) 1 d PG A 2
C169 C 0.7206(3) 0.06230(16) 0.4337(2) 0.019(5) Uiso 0.0857(12) 1 d PG A 2
C170 C 0.5113(3) 0.09452(19) 0.5053(2) 0.025(3) Uiso 0.0857(12) 1 d PG A 2
C171 C 0.6319(3) 0.04970(15) 0.4515(2) 0.038(5) Uiso 0.0857(12) 1 d PG A 2
C172 C 0.4795(3) 0.09086(18) 0.4424(2) 0.018 Uiso 0.0857(12) 1 d PG A 2
C173 C 0.6065(3) 0.06848(17) 0.5115(2) 0.038(5) Uiso 0.0857(12) 1 d PG A 2
C174 C 0.6711(3) 0.0993(2) 0.55222(19) 0.011(4) Uiso 0.0857(12) 1 d PG A 2
C175 C 0.6090(3) 0.3012(2) 0.58950(15) 0.021 Uiso 0.0857(12) 1 d PG A 2
C176 C 0.7603(3) 0.3213(2) 0.56161(18) 0.017 Uiso 0.0857(12) 1 d PG A 2
C177 C 0.8310(2) 0.2955(2) 0.5295(2) 0.012 Uiso 0.0857(12) 1 d PG A 2
C178 C 0.7648(3) 0.1122(2) 0.5339(2) 0.021(8) Uiso 0.0857(12) 1 d PG A 2
C179 C 0.7226(3) 0.2052(2) 0.59503(15) 0.018 Uiso 0.0857(12) 1 d PG A 2
C180 C 0.7965(3) 0.1771(2) 0.56049(18) 0.017 Uiso 0.0857(12) 1 d PG A 2
C181 C 0.7049(3) 0.2756(2) 0.59521(14) 0.022 Uiso 0.0857(12) 1 d PG A 2
C182 C 0.8494(2) 0.2222(2) 0.5276(2) 0.011 Uiso 0.0857(12) 1 d PG A 2
C183 C 0.8751(2) 0.2033(2) 0.4675(2) 0.010 Uiso 0.0857(12) 1 d PG A 2
C184 C 0.4566(3) 0.3271(2) 0.50557(19) 0.012(3) Uiso 0.0857(12) 1 d PG A 2
C185 C 0.7815(3) 0.3152(2) 0.34275(19) 0.015 Uiso 0.0857(12) 1 d PG A 2
C186 C 0.6451(3) 0.1565(2) 0.58994(15) 0.025(4) Uiso 0.0857(12) 1 d PG A 2
C187 C 0.6368(3) 0.41530(15) 0.4337(2) 0.033(4) Uiso 0.0857(12) 1 d PG A 2


_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 C1 1.3527(15) . ?
N1 C2 1.3839(15) . ?
N1 C4 1.4516(15) . ?
N2 C1 1.3520(15) . ?
N2 C3 1.3889(15) . ?
N2 C16 1.4576(15) . ?
C1 C28 1.5227(17) . ?
C1 C128 1.589(3) . ?
C2 C3 1.3494(18) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.4011(17) . ?
C4 C5 1.4024(17) . ?
C5 C6 1.3972(17) . ?
C5 C10 1.5212(18) . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3982(17) . ?
C8 H8 0.9500 . ?
C9 C13 1.5205(18) . ?
C10 C11 1.530(2) . ?
C10 C12 1.537(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.5333(19) . ?
C13 C14 1.5349(19) . ?
C13 H13 1.0000 . ?
C14 H16A 0.9800 . ?
C14 H16B 0.9800 . ?
C14 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4005(17) . ?
C16 C21 1.4023(17) . ?
C17 C18 1.3963(17) . ?
C17 C22 1.5227(18) . ?
C18 C19 1.3868(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3879(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3964(17) . ?
C20 H20 0.9500 . ?
C21 C25 1.5244(18) . ?
C22 C24 1.533(2) . ?
C22 C23 1.534(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.531(2) . ?
C25 C27 1.534(2) . ?
C25 H25 1.0000 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27A 0.9800 . ?
C28 C31 1.5203(18) . ?
C28 C29 1.5594(18) . ?
C28 C30 1.5614(18) . ?
C29 C32 1.3820(19) . ?
C29 C35 1.4417(19) . ?
C30 C39 1.3841(19) . ?
C30 C36 1.437(2) . ?
C31 C37 1.4136(19) . ?
C31 C34 1.431(2) . ?
C32 C33 1.458(2) . ?
C32 C53 1.458(2) . ?
C33 C34 1.397(2) . ?
C33 C62 1.444(2) . ?
C34 C51 1.466(2) . ?
C35 C72 1.3939(19) . ?
C35 C36 1.456(2) . ?
C36 C42 1.392(3) . ?
C37 C38 1.398(2) . ?
C37 C50 1.465(2) . ?
C38 C44 1.447(2) . ?
C38 C39 1.460(2) . ?
C39 C84 1.456(2) . ?
C40 C75 1.390(2) . ?
C40 C41 1.456(2) . ?
C40 C68 1.463(2) . ?
C41 C84 1.395(2) . ?
C41 C42 1.444(2) . ?
C42 C45 1.451(2) . ?
C43 C48 1.396(2) . ?
C43 C84 1.445(2) . ?
C43 C44 1.452(2) . ?
C44 C87 1.398(2) . ?
C45 C70 1.387(2) . ?
C45 C68 1.446(2) . ?
C46 C47 1.397(3) . ?
C46 C87 1.441(2) . ?
C46 C55 1.459(2) . ?
C47 C76 1.454(2) . ?
C47 C48 1.463(2) . ?
C48 C75 1.452(2) . ?
C49 C50 1.387(2) . ?
C49 C87 1.448(2) . ?
C49 C54 1.463(2) . ?
C50 C51 1.427(2) . ?
C51 C52 1.385(2) . ?
C52 C85 1.450(2) . ?
C52 C61 1.463(2) . ?
C53 C60 1.389(2) . ?
C53 C63 1.460(2) . ?
C54 C85 1.390(2) . ?
C54 C55 1.449(3) . ?
C55 C56 1.390(2) . ?
C56 C77 1.453(2) . ?
C56 C57 1.457(2) . ?
C57 C58 1.393(3) . ?
C57 C83 1.455(3) . ?
C58 C85 1.449(2) . ?
C58 C59 1.458(3) . ?
C59 C65 1.398(2) . ?
C59 C61 1.449(2) . ?
C60 C72 1.438(2) . ?
C60 C71 1.447(2) . ?
C61 C62 1.393(2) . ?
C62 C63 1.450(2) . ?
C63 C64 1.395(2) . ?
C64 C65 1.450(3) . ?
C64 C69 1.460(2) . ?
C65 C66 1.452(2) . ?
C66 C83 1.386(2) . ?
C66 C67 1.458(2) . ?
C67 C78 1.390(2) . ?
C67 C69 1.461(2) . ?
C68 C86 1.386(2) . ?
C69 C71 1.382(2) . ?
C70 C72 1.453(2) . ?
C70 C73 1.457(2) . ?
C71 C73 1.450(2) . ?
C73 C74 1.391(2) . ?
C74 C86 1.441(3) . ?
C74 C78 1.450(2) . ?
C75 C81 1.450(2) . ?
C76 C77 1.396(2) . ?
C76 C81 1.445(2) . ?
C77 C82 1.449(2) . ?
C78 C80 1.451(2) . ?
C79 C81 1.390(2) . ?
C79 C86 1.453(2) . ?
C79 C80 1.456(2) . ?
C80 C82 1.396(2) . ?
C82 C83 1.451(2) . ?
C88 C93 1.393(2) . ?
C88 C89 1.394(2) . ?
C88 C94 1.505(2) . ?
C89 C90 1.386(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.387(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.385(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.386(2) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94D 0.9800 . ?
C95 C96 1.393(2) . ?
C95 C100 1.396(2) . ?
C95 C101 1.508(2) . ?
C96 C97 1.383(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.379(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.379(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.391(2) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 H01A 0.9800 . ?
C101 H01B 0.9800 . ?
C101 H01C 0.9800 . ?
C128 C131 1.5224 . ?
C128 C129 1.5540 . ?
C128 C130 1.5582 . ?
C129 C132 1.3704 . ?
C129 C135 1.4619 . ?
C130 C139 1.3871 . ?
C130 C136 1.4312 . ?
C131 C137 1.4128 . ?
C131 C134 1.4312 . ?
C132 C133 1.4461 . ?
C132 C153 1.4643 . ?
C133 C134 1.4018 . ?
C133 C162 1.4604 . ?
C134 C151 1.4615 . ?
C135 C172 1.3860 . ?
C135 C136 1.4588 . ?
C136 C142 1.3892 . ?
C137 C138 1.3948 . ?
C137 C150 1.4721 . ?
C138 C144 1.4450 . ?
C138 C139 1.4563 . ?
C139 C184 1.4490 . ?
C140 C175 1.3725 . ?
C140 C168 1.4550 . ?
C140 C141 1.4618 . ?
C141 C184 1.3784 . ?
C141 C142 1.4229 . ?
C142 C145 1.4585 . ?
C143 C148 1.3843 . ?
C143 C144 1.4552 . ?
C143 C184 1.4621 . ?
C144 C187 1.3974 . ?
C145 C170 1.3944 . ?
C145 C168 1.4436 . ?
C146 C147 1.3880 . ?
C146 C155 1.4575 . ?
C146 C187 1.4680 . ?
C147 C148 1.4468 . ?
C147 C176 1.4745 . ?
C148 C175 1.4526 . ?
C149 C150 1.3769 . ?
C149 C187 1.4340 . ?
C149 C154 1.4760 . ?
C150 C151 1.4603 . ?
C151 C152 1.3773 . ?
C152 C185 1.4492 . ?
C152 C161 1.4561 . ?
C153 C160 1.3767 . ?
C153 C163 1.4498 . ?
C154 C185 1.4022 . ?
C154 C155 1.4273 . ?
C155 C156 1.3857 . ?
C156 C157 1.4588 . ?
C156 C177 1.4821 . ?
C157 C158 1.3928 . ?
C157 C183 1.4512 . ?
C158 C159 1.4351 . ?
C158 C185 1.4600 . ?
C159 C165 1.3861 . ?
C159 C161 1.4571 . ?
C160 C172 1.4444 . ?
C160 C171 1.4678 . ?
C161 C162 1.3823 . ?
C162 C163 1.4502 . ?
C163 C164 1.3813 . ?
C164 C169 1.4515 . ?
C164 C165 1.4722 . ?
C165 C166 1.4446 . ?
C166 C183 1.3927 . ?
C166 C167 1.4613 . ?
C167 C178 1.3862 . ?
C167 C169 1.4605 . ?
C168 C186 1.3864 . ?
C169 C171 1.3915 . ?
C170 C172 1.4310 . ?
C170 C173 1.4683 . ?
C171 C173 1.4418 . ?
C173 C174 1.3882 . ?
C174 C186 1.4506 . ?
C174 C178 1.4664 . ?
C175 C181 1.4745 . ?
C176 C177 1.3785 . ?
C176 C181 1.4347 . ?
C177 C182 1.4449 . ?
C178 C180 1.4472 . ?
C179 C181 1.3887 . ?
C179 C180 1.4607 . ?
C179 C186 1.4664 . ?
C180 C182 1.3983 . ?
C182 C183 1.4452 . ?

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
C1 N1 C2 109.99(10) . . ?
C1 N1 C4 128.16(10) . . ?
C2 N1 C4 121.84(10) . . ?
C1 N2 C3 109.52(10) . . ?
C1 N2 C16 131.45(10) . . ?
C3 N2 C16 119.02(10) . . ?
N2 C1 N1 106.30(10) . . ?
N2 C1 C28 127.15(10) . . ?
N1 C1 C28 126.56(10) . . ?
N2 C1 C128 128.3(2) . . ?
N1 C1 C128 125.4(2) . . ?
C3 C2 N1 106.90(11) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.29(11) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 124.21(11) . . ?
C9 C4 N1 117.87(11) . . ?
C5 C4 N1 117.90(11) . . ?
C6 C5 C4 116.44(12) . . ?
C6 C5 C10 121.35(12) . . ?
C4 C5 C10 122.21(11) . . ?
C7 C6 C5 121.05(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.79(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.89(12) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 116.61(11) . . ?
C8 C9 C13 120.89(11) . . ?
C4 C9 C13 122.50(11) . . ?
C5 C10 C11 112.32(12) . . ?
C5 C10 C12 111.06(12) . . ?
C11 C10 C12 110.18(12) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.38(11) . . ?
C9 C13 C14 110.91(11) . . ?
C15 C13 C14 110.42(11) . . ?
C9 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H16A 109.5 . . ?
C13 C14 H16B 109.5 . . ?
H16A C14 H16B 109.5 . . ?
C13 C14 H16C 109.5 . . ?
H16A C14 H16C 109.5 . . ?
H16B C14 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.10(11) . . ?
C17 C16 N2 117.94(11) . . ?
C21 C16 N2 117.66(10) . . ?
C18 C17 C16 116.56(11) . . ?
C18 C17 C22 120.89(11) . . ?
C16 C17 C22 122.54(11) . . ?
C19 C18 C17 121.13(12) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.58(12) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.97(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 116.63(11) . . ?
C20 C21 C25 121.11(11) . . ?
C16 C21 C25 122.24(11) . . ?
C17 C22 C24 112.76(11) . . ?
C17 C22 C23 111.20(12) . . ?
C24 C22 C23 109.31(12) . . ?
C17 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 112.52(12) . . ?
C21 C25 C27 112.19(11) . . ?
C26 C25 C27 109.01(12) . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
C31 C28 C1 112.95(10) . . ?
C31 C28 C29 109.23(11) . . ?
C1 C28 C29 112.66(10) . . ?
C31 C28 C30 108.97(10) . . ?
C1 C28 C30 112.33(10) . . ?
C29 C28 C30 99.90(10) . . ?
C32 C29 C35 118.90(12) . . ?
C32 C29 C28 122.83(12) . . ?
C35 C29 C28 110.00(11) . . ?
C39 C30 C36 118.99(15) . . ?
C39 C30 C28 122.46(11) . . ?
C36 C30 C28 110.19(13) . . ?
C37 C31 C34 107.78(12) . . ?
C37 C31 C28 122.44(12) . . ?
C34 C31 C28 121.78(12) . . ?
C29 C32 C33 122.03(13) . . ?
C29 C32 C53 119.32(13) . . ?
C33 C32 C53 108.58(12) . . ?
C34 C33 C62 118.94(13) . . ?
C34 C33 C32 117.20(13) . . ?
C62 C33 C32 107.38(13) . . ?
C33 C34 C31 123.43(13) . . ?
C33 C34 C51 120.13(13) . . ?
C31 C34 C51 108.15(13) . . ?
C72 C35 C29 121.93(13) . . ?
C72 C35 C36 119.84(17) . . ?
C29 C35 C36 108.92(14) . . ?
C42 C36 C30 121.93(15) . . ?
C42 C36 C35 119.90(19) . . ?
C30 C36 C35 108.90(17) . . ?
C38 C37 C31 123.73(13) . . ?
C38 C37 C50 119.18(13) . . ?
C31 C37 C50 109.20(13) . . ?
C37 C38 C44 119.53(13) . . ?
C37 C38 C39 116.73(12) . . ?
C44 C38 C39 107.75(13) . . ?
C30 C39 C84 119.88(13) . . ?
C30 C39 C38 122.31(12) . . ?
C84 C39 C38 107.61(13) . . ?
C75 C40 C41 119.81(15) . . ?
C75 C40 C68 119.65(15) . . ?
C41 C40 C68 108.09(13) . . ?
C84 C41 C42 119.78(13) . . ?
C84 C41 C40 120.39(14) . . ?
C42 C41 C40 107.69(14) . . ?
C36 C42 C41 118.83(13) . . ?
C36 C42 C45 120.29(14) . . ?
C41 C42 C45 108.42(13) . . ?
C48 C43 C84 119.57(15) . . ?
C48 C43 C44 120.65(15) . . ?
C84 C43 C44 107.88(13) . . ?
C87 C44 C38 121.36(15) . . ?
C87 C44 C43 119.25(15) . . ?
C38 C44 C43 108.41(14) . . ?
C70 C45 C68 120.26(15) . . ?
C70 C45 C42 119.64(15) . . ?
C68 C45 C42 108.38(14) . . ?
C47 C46 C87 120.98(15) . . ?
C47 C46 C55 119.70(15) . . ?
C87 C46 C55 108.23(15) . . ?
C46 C47 C76 120.32(16) . . ?
C46 C47 C48 118.93(14) . . ?
C76 C47 C48 107.52(15) . . ?
C43 C48 C75 120.84(15) . . ?
C43 C48 C47 119.89(15) . . ?
C75 C48 C47 107.44(14) . . ?
C50 C49 C87 120.75(14) . . ?
C50 C49 C54 119.22(16) . . ?
C87 C49 C54 108.30(14) . . ?
C49 C50 C51 121.08(14) . . ?
C49 C50 C37 120.27(15) . . ?
C51 C50 C37 106.93(13) . . ?
C52 C51 C50 120.33(14) . . ?
C52 C51 C34 119.94(15) . . ?
C50 C51 C34 107.65(13) . . ?
C51 C52 C85 119.53(15) . . ?
C51 C52 C61 120.19(14) . . ?
C85 C52 C61 108.38(13) . . ?
C60 C53 C32 121.22(14) . . ?
C60 C53 C63 120.36(13) . . ?
C32 C53 C63 107.14(13) . . ?
C85 C54 C55 121.01(15) . . ?
C85 C54 C49 119.29(16) . . ?
C55 C54 C49 107.29(15) . . ?
C56 C55 C54 119.72(15) . . ?
C56 C55 C46 120.00(15) . . ?
C54 C55 C46 108.12(14) . . ?
C55 C56 C77 120.09(16) . . ?
C55 C56 C57 119.66(17) . . ?
C77 C56 C57 108.05(18) . . ?
C58 C57 C83 120.15(16) . . ?
C58 C57 C56 120.1(2) . . ?
C83 C57 C56 107.8(2) . . ?
C57 C58 C85 120.31(19) . . ?
C57 C58 C59 119.86(17) . . ?
C85 C58 C59 108.28(14) . . ?
C65 C59 C61 120.75(14) . . ?
C65 C59 C58 119.72(14) . . ?
C61 C59 C58 108.11(14) . . ?
C53 C60 C72 119.37(14) . . ?
C53 C60 C71 120.04(14) . . ?
C72 C60 C71 108.30(14) . . ?
C62 C61 C59 120.44(15) . . ?
C62 C61 C52 118.97(13) . . ?
C59 C61 C52 107.48(13) . . ?
C61 C62 C33 121.59(14) . . ?
C61 C62 C63 118.79(14) . . ?
C33 C62 C63 108.83(13) . . ?
C64 C63 C62 120.99(15) . . ?
C64 C63 C53 119.54(15) . . ?
C62 C63 C53 108.03(13) . . ?
C63 C64 C65 120.15(15) . . ?
C63 C64 C69 119.40(17) . . ?
C65 C64 C69 108.50(15) . . ?
C59 C65 C64 118.85(13) . . ?
C59 C65 C66 120.08(14) . . ?
C64 C65 C66 107.94(14) . . ?
C83 C66 C65 120.16(14) . . ?
C83 C66 C67 119.94(14) . . ?
C65 C66 C67 108.21(13) . . ?
C78 C67 C66 120.17(14) . . ?
C78 C67 C69 119.27(14) . . ?
C66 C67 C69 107.95(14) . . ?
C86 C68 C45 120.19(15) . . ?
C86 C68 C40 120.49(15) . . ?
C45 C68 C40 107.42(13) . . ?
C71 C69 C64 120.72(16) . . ?
C71 C69 C67 120.42(15) . . ?
C64 C69 C67 107.39(15) . . ?
C45 C70 C72 120.57(16) . . ?
C45 C70 C73 119.54(16) . . ?
C72 C70 C73 107.54(14) . . ?
C69 C71 C60 119.93(15) . . ?
C69 C71 C73 119.93(14) . . ?
C60 C71 C73 108.04(14) . . ?
C35 C72 C60 118.99(14) . . ?
C35 C72 C70 119.73(14) . . ?
C60 C72 C70 108.31(13) . . ?
C74 C73 C71 120.17(15) . . ?
C74 C73 C70 119.77(16) . . ?
C71 C73 C70 107.81(14) . . ?
C73 C74 C86 120.33(15) . . ?
C73 C74 C78 119.81(16) . . ?
C86 C74 C78 108.01(14) . . ?
C40 C75 C81 119.97(16) . . ?
C40 C75 C48 119.50(15) . . ?
C81 C75 C48 108.70(15) . . ?
C77 C76 C81 120.37(15) . . ?
C77 C76 C47 119.56(16) . . ?
C81 C76 C47 108.70(14) . . ?
C76 C77 C82 119.50(15) . . ?
C76 C77 C56 120.30(15) . . ?
C82 C77 C56 107.84(14) . . ?
C67 C78 C74 120.40(14) . . ?
C67 C78 C80 119.88(14) . . ?
C74 C78 C80 108.24(14) . . ?
C81 C79 C86 120.53(15) . . ?
C81 C79 C80 119.74(15) . . ?
C86 C79 C80 107.71(15) . . ?
C82 C80 C78 119.83(15) . . ?
C82 C80 C79 119.84(15) . . ?
C78 C80 C79 107.68(14) . . ?
C79 C81 C76 120.26(15) . . ?
C79 C81 C75 120.04(15) . . ?
C76 C81 C75 107.63(15) . . ?
C80 C82 C77 120.27(15) . . ?
C80 C82 C83 120.24(14) . . ?
C77 C82 C83 108.47(14) . . ?
C66 C83 C82 119.92(14) . . ?
C66 C83 C57 120.02(15) . . ?
C82 C83 C57 107.81(15) . . ?
C41 C84 C43 119.88(13) . . ?
C41 C84 C39 120.32(14) . . ?
C43 C84 C39 108.30(14) . . ?
C54 C85 C58 119.21(16) . . ?
C54 C85 C52 120.55(15) . . ?
C58 C85 C52 107.75(15) . . ?
C68 C86 C74 119.90(15) . . ?
C68 C86 C79 119.31(17) . . ?
C74 C86 C79 108.36(14) . . ?
C44 C87 C46 120.29(16) . . ?
C44 C87 C49 118.67(14) . . ?
C46 C87 C49 108.05(14) . . ?
C93 C88 C89 118.03(14) . . ?
C93 C88 C94 121.30(15) . . ?
C89 C88 C94 120.66(15) . . ?
C90 C89 C88 121.29(14) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C89 C90 C91 119.90(15) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 H90 120.1 . . ?
C92 C91 C90 119.48(15) . . ?
C92 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
C91 C92 C93 120.41(14) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C92 C93 C88 120.86(14) . . ?
C92 C93 H93 119.6 . . ?
C88 C93 H93 119.6 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C88 C94 H94D 109.5 . . ?
H94A C94 H94D 109.5 . . ?
H94B C94 H94D 109.5 . . ?
C96 C95 C100 117.75(14) . . ?
C96 C95 C101 121.53(15) . . ?
C100 C95 C101 120.72(15) . . ?
C97 C96 C95 120.95(16) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C98 C97 C96 120.69(16) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C99 C98 C97 119.38(16) . . ?
C99 C98 H98 120.3 . . ?
C97 C98 H98 120.3 . . ?
C98 C99 C100 120.21(16) . . ?
C98 C99 H99 119.9 . . ?
C100 C99 H99 119.9 . . ?
C99 C100 C95 121.02(15) . . ?
C99 C100 H100 119.5 . . ?
C95 C100 H100 119.5 . . ?
C95 C101 H01A 109.5 . . ?
C95 C101 H01B 109.5 . . ?
H01A C101 H01B 109.5 . . ?
C95 C101 H01C 109.5 . . ?
H01A C101 H01C 109.5 . . ?
H01B C101 H01C 109.5 . . ?
C131 C128 C129 109.1 . . ?
C131 C128 C130 108.9 . . ?
C129 C128 C130 100.1 . . ?
C131 C128 C1 115.7(2) . . ?
C129 C128 C1 110.4(2) . . ?
C130 C128 C1 111.6(2) . . ?
C132 C129 C135 118.7 . . ?
C132 C129 C128 124.1 . . ?
C135 C129 C128 109.3 . . ?
C139 C130 C136 118.5 . . ?
C139 C130 C128 122.4 . . ?
C136 C130 C128 111.0 . . ?
C137 C131 C134 108.5 . . ?
C137 C131 C128 122.6 . . ?
C134 C131 C128 120.8 . . ?
C129 C132 C133 121.3 . . ?
C129 C132 C153 119.8 . . ?
C133 C132 C153 108.6 . . ?
C134 C133 C132 117.4 . . ?
C134 C133 C162 118.6 . . ?
C132 C133 C162 107.7 . . ?
C133 C134 C131 123.8 . . ?
C133 C134 C151 119.1 . . ?
C131 C134 C151 108.8 . . ?
C172 C135 C136 119.6 . . ?
C172 C135 C129 121.8 . . ?
C136 C135 C129 109.0 . . ?
C142 C136 C130 121.6 . . ?
C142 C136 C135 120.9 . . ?
C130 C136 C135 108.4 . . ?
C138 C137 C131 123.6 . . ?
C138 C137 C150 119.5 . . ?
C131 C137 C150 108.8 . . ?
C137 C138 C144 118.7 . . ?
C137 C138 C139 116.9 . . ?
C144 C138 C139 108.6 . . ?
C130 C139 C184 119.8 . . ?
C130 C139 C138 122.4 . . ?
C184 C139 C138 107.6 . . ?
C175 C140 C168 120.6 . . ?
C175 C140 C141 118.9 . . ?
C168 C140 C141 108.1 . . ?
C184 C141 C142 119.7 . . ?
C184 C141 C140 120.6 . . ?
C142 C141 C140 107.5 . . ?
C136 C142 C141 119.5 . . ?
C136 C142 C145 119.1 . . ?
C141 C142 C145 109.0 . . ?
C148 C143 C144 120.8 . . ?
C148 C143 C184 119.4 . . ?
C144 C143 C184 107.8 . . ?
C187 C144 C138 121.4 . . ?
C187 C144 C143 119.6 . . ?
C138 C144 C143 107.8 . . ?
C170 C145 C168 121.2 . . ?
C170 C145 C142 119.2 . . ?
C168 C145 C142 107.7 . . ?
C147 C146 C155 121.4 . . ?
C147 C146 C187 120.0 . . ?
C155 C146 C187 107.1 . . ?
C146 C147 C148 120.4 . . ?
C146 C147 C176 119.0 . . ?
C148 C147 C176 107.5 . . ?
C143 C148 C147 119.7 . . ?
C143 C148 C175 120.0 . . ?
C147 C148 C175 108.5 . . ?
C150 C149 C187 120.3 . . ?
C150 C149 C154 120.3 . . ?
C187 C149 C154 107.9 . . ?
C149 C150 C151 120.9 . . ?
C149 C150 C137 120.4 . . ?
C151 C150 C137 106.8 . . ?
C152 C151 C150 119.5 . . ?
C152 C151 C134 121.5 . . ?
C150 C151 C134 106.8 . . ?
C151 C152 C185 120.1 . . ?
C151 C152 C161 119.6 . . ?
C185 C152 C161 108.5 . . ?
C160 C153 C163 121.3 . . ?
C160 C153 C132 120.7 . . ?
C163 C153 C132 107.2 . . ?
C185 C154 C155 121.8 . . ?
C185 C154 C149 117.8 . . ?
C155 C154 C149 107.8 . . ?
C156 C155 C154 119.7 . . ?
C156 C155 C146 119.6 . . ?
C154 C155 C146 108.9 . . ?
C155 C156 C157 119.4 . . ?
C155 C156 C177 119.6 . . ?
C157 C156 C177 108.7 . . ?
C158 C157 C183 119.5 . . ?
C158 C157 C156 121.4 . . ?
C183 C157 C156 107.1 . . ?
C157 C158 C159 120.8 . . ?
C157 C158 C185 118.6 . . ?
C159 C158 C185 108.9 . . ?
C165 C159 C158 119.8 . . ?
C165 C159 C161 121.0 . . ?
C158 C159 C161 108.0 . . ?
C153 C160 C172 120.3 . . ?
C153 C160 C171 119.7 . . ?
C172 C160 C171 107.4 . . ?
C162 C161 C152 119.4 . . ?
C162 C161 C159 119.9 . . ?
C152 C161 C159 107.6 . . ?
C161 C162 C163 119.7 . . ?
C161 C162 C133 121.6 . . ?
C163 C162 C133 107.9 . . ?
C164 C163 C153 119.2 . . ?
C164 C163 C162 120.7 . . ?
C153 C163 C162 108.7 . . ?
C163 C164 C169 120.5 . . ?
C163 C164 C165 120.0 . . ?
C169 C164 C165 107.4 . . ?
C159 C165 C166 120.0 . . ?
C159 C165 C164 118.6 . . ?
C166 C165 C164 108.5 . . ?
C183 C166 C165 120.4 . . ?
C183 C166 C167 119.8 . . ?
C165 C166 C167 107.8 . . ?
C178 C167 C169 119.0 . . ?
C178 C167 C166 120.2 . . ?
C169 C167 C166 108.1 . . ?
C186 C168 C145 120.2 . . ?
C186 C168 C140 120.2 . . ?
C145 C168 C140 107.6 . . ?
C171 C169 C164 120.4 . . ?
C171 C169 C167 120.1 . . ?
C164 C169 C167 108.2 . . ?
C145 C170 C172 121.5 . . ?
C145 C170 C173 118.3 . . ?
C172 C170 C173 108.2 . . ?
C169 C171 C173 120.8 . . ?
C169 C171 C160 119.0 . . ?
C173 C171 C160 108.1 . . ?
C135 C172 C170 119.7 . . ?
C135 C172 C160 118.5 . . ?
C170 C172 C160 108.8 . . ?
C174 C173 C171 119.7 . . ?
C174 C173 C170 120.2 . . ?
C171 C173 C170 107.5 . . ?
C173 C174 C186 120.5 . . ?
C173 C174 C178 119.7 . . ?
C186 C174 C178 108.0 . . ?
C140 C175 C148 121.1 . . ?
C140 C175 C181 119.6 . . ?
C148 C175 C181 107.6 . . ?
C177 C176 C181 120.2 . . ?
C177 C176 C147 120.1 . . ?
C181 C176 C147 108.4 . . ?
C176 C177 C182 121.1 . . ?
C176 C177 C156 120.3 . . ?
C182 C177 C156 106.1 . . ?
C167 C178 C180 119.7 . . ?
C167 C178 C174 120.6 . . ?
C180 C178 C174 108.2 . . ?
C181 C179 C180 120.7 . . ?
C181 C179 C186 119.3 . . ?
C180 C179 C186 107.9 . . ?
C182 C180 C178 120.3 . . ?
C182 C180 C179 119.0 . . ?
C178 C180 C179 108.0 . . ?
C179 C181 C176 119.6 . . ?
C179 C181 C175 120.3 . . ?
C176 C181 C175 107.9 . . ?
C180 C182 C177 119.3 . . ?
C180 C182 C183 120.0 . . ?
C177 C182 C183 109.6 . . ?
C166 C183 C182 119.9 . . ?
C166 C183 C157 119.5 . . ?
C182 C183 C157 108.4 . . ?
C141 C184 C139 120.7 . . ?
C141 C184 C143 119.9 . . ?
C139 C184 C143 108.0 . . ?
C154 C185 C152 121.4 . . ?
C154 C185 C158 119.1 . . ?
C152 C185 C158 107.1 . . ?
C168 C186 C174 119.6 . . ?
C168 C186 C179 120.0 . . ?
C174 C186 C179 107.9 . . ?
C144 C187 C149 119.5 . . ?
C144 C187 C146 119.4 . . ?
C149 C187 C146 108.2 . . ?

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
C3 N2 C1 N1 0.45(14) . . . . ?
C16 N2 C1 N1 -179.83(12) . . . . ?
C3 N2 C1 C28 -179.12(12) . . . . ?
C16 N2 C1 C28 0.6(2) . . . . ?
C3 N2 C1 C128 -177.0(2) . . . . ?
C16 N2 C1 C128 2.7(3) . . . . ?
C2 N1 C1 N2 -0.63(14) . . . . ?
C4 N1 C1 N2 178.79(11) . . . . ?
C2 N1 C1 C28 178.94(12) . . . . ?
C4 N1 C1 C28 -1.6(2) . . . . ?
C2 N1 C1 C128 176.9(2) . . . . ?
C4 N1 C1 C128 -3.6(3) . . . . ?
C1 N1 C2 C3 0.57(15) . . . . ?
C4 N1 C2 C3 -178.89(12) . . . . ?
N1 C2 C3 N2 -0.28(15) . . . . ?
C1 N2 C3 C2 -0.10(15) . . . . ?
C16 N2 C3 C2 -179.87(11) . . . . ?
C1 N1 C4 C9 91.88(15) . . . . ?
C2 N1 C4 C9 -88.76(15) . . . . ?
C1 N1 C4 C5 -89.95(15) . . . . ?
C2 N1 C4 C5 89.42(15) . . . . ?
C9 C4 C5 C6 -1.53(18) . . . . ?
N1 C4 C5 C6 -179.58(11) . . . . ?
C9 C4 C5 C10 178.12(12) . . . . ?
N1 C4 C5 C10 0.07(17) . . . . ?
C4 C5 C6 C7 0.98(19) . . . . ?
C10 C5 C6 C7 -178.67(13) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C7 C8 C9 C4 0.30(18) . . . . ?
C7 C8 C9 C13 179.95(12) . . . . ?
C5 C4 C9 C8 0.90(18) . . . . ?
N1 C4 C9 C8 178.95(11) . . . . ?
C5 C4 C9 C13 -178.74(11) . . . . ?
N1 C4 C9 C13 -0.69(17) . . . . ?
C6 C5 C10 C11 -32.75(17) . . . . ?
C4 C5 C10 C11 147.62(13) . . . . ?
C6 C5 C10 C12 91.14(15) . . . . ?
C4 C5 C10 C12 -88.49(15) . . . . ?
C8 C9 C13 C15 38.08(16) . . . . ?
C4 C9 C13 C15 -142.30(12) . . . . ?
C8 C9 C13 C14 -86.06(15) . . . . ?
C4 C9 C13 C14 93.56(14) . . . . ?
C1 N2 C16 C17 94.66(15) . . . . ?
C3 N2 C16 C17 -85.64(14) . . . . ?
C1 N2 C16 C21 -91.43(16) . . . . ?
C3 N2 C16 C21 88.27(14) . . . . ?
C21 C16 C17 C18 -0.84(18) . . . . ?
N2 C16 C17 C18 172.64(11) . . . . ?
C21 C16 C17 C22 178.19(11) . . . . ?
N2 C16 C17 C22 -8.32(17) . . . . ?
C16 C17 C18 C19 1.05(18) . . . . ?
C22 C17 C18 C19 -178.00(12) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C21 -1.6(2) . . . . ?
C19 C20 C21 C16 1.72(19) . . . . ?
C19 C20 C21 C25 -179.57(12) . . . . ?
C17 C16 C21 C20 -0.51(18) . . . . ?
N2 C16 C21 C20 -174.02(11) . . . . ?
C17 C16 C21 C25 -179.21(11) . . . . ?
N2 C16 C21 C25 7.28(17) . . . . ?
C18 C17 C22 C24 35.16(17) . . . . ?
C16 C17 C22 C24 -143.83(12) . . . . ?
C18 C17 C22 C23 -88.03(16) . . . . ?
C16 C17 C22 C23 92.97(15) . . . . ?
C20 C21 C25 C26 -30.29(17) . . . . ?
C16 C21 C25 C26 148.35(12) . . . . ?
C20 C21 C25 C27 93.08(16) . . . . ?
C16 C21 C25 C27 -88.28(16) . . . . ?
N2 C1 C28 C31 -1.11(18) . . . . ?
N1 C1 C28 C31 179.40(12) . . . . ?
N2 C1 C28 C29 -125.47(13) . . . . ?
N1 C1 C28 C29 55.04(17) . . . . ?
C128 C1 C28 C29 110(6) . . . . ?
N2 C1 C28 C30 122.63(13) . . . . ?
N1 C1 C28 C30 -56.85(16) . . . . ?
C31 C28 C29 C32 -19.89(17) . . . . ?
C1 C28 C29 C32 106.49(14) . . . . ?
C30 C28 C29 C32 -134.12(13) . . . . ?
C31 C28 C29 C35 128.00(12) . . . . ?
C1 C28 C29 C35 -105.62(12) . . . . ?
C30 C28 C29 C35 13.77(13) . . . . ?
C31 C28 C30 C39 19.75(16) . . . . ?
C1 C28 C30 C39 -106.18(14) . . . . ?
C29 C28 C30 C39 134.19(12) . . . . ?
C31 C28 C30 C36 -128.03(13) . . . . ?
C1 C28 C30 C36 106.04(14) . . . . ?
C29 C28 C30 C36 -13.59(15) . . . . ?
C1 C28 C31 C37 107.55(14) . . . . ?
C29 C28 C31 C37 -126.24(13) . . . . ?
C30 C28 C31 C37 -18.03(16) . . . . ?
C1 C28 C31 C34 -107.43(14) . . . . ?
C29 C28 C31 C34 18.78(16) . . . . ?
C30 C28 C31 C34 126.99(13) . . . . ?
C35 C29 C32 C33 -136.64(14) . . . . ?
C28 C29 C32 C33 8.6(2) . . . . ?
C35 C29 C32 C53 4.83(19) . . . . ?
C28 C29 C32 C53 150.04(13) . . . . ?
C29 C32 C33 C34 6.0(2) . . . . ?
C53 C32 C33 C34 -139.02(13) . . . . ?
C29 C32 C33 C62 142.99(13) . . . . ?
C53 C32 C33 C62 -2.05(15) . . . . ?
C62 C33 C34 C31 -138.91(14) . . . . ?
C32 C33 C34 C31 -7.0(2) . . . . ?
C62 C33 C34 C51 5.7(2) . . . . ?
C32 C33 C34 C51 137.57(14) . . . . ?
C37 C31 C34 C33 142.70(13) . . . . ?
C28 C31 C34 C33 -6.8(2) . . . . ?
C37 C31 C34 C51 -5.45(15) . . . . ?
C28 C31 C34 C51 -154.92(12) . . . . ?
C32 C29 C35 C72 -6.7(2) . . . . ?
C28 C29 C35 C72 -155.98(12) . . . . ?
C32 C29 C35 C36 139.79(15) . . . . ?
C28 C29 C35 C36 -9.53(16) . . . . ?
C39 C30 C36 C42 6.5(2) . . . . ?
C28 C30 C36 C42 155.51(13) . . . . ?
C39 C30 C36 C35 -140.07(15) . . . . ?
C28 C30 C36 C35 8.98(19) . . . . ?
C72 C35 C36 C42 0.3(2) . . . . ?
C29 C35 C36 C42 -146.99(13) . . . . ?
C72 C35 C36 C30 147.60(16) . . . . ?
C29 C35 C36 C30 0.3(2) . . . . ?
C34 C31 C37 C38 -143.30(13) . . . . ?
C28 C31 C37 C38 5.9(2) . . . . ?
C34 C31 C37 C50 5.29(15) . . . . ?
C28 C31 C37 C50 154.50(12) . . . . ?
C31 C37 C38 C44 139.73(14) . . . . ?
C50 C37 C38 C44 -6.0(2) . . . . ?
C31 C37 C38 C39 7.1(2) . . . . ?
C50 C37 C38 C39 -138.61(13) . . . . ?
C36 C30 C39 C84 -5.13(19) . . . . ?
C28 C30 C39 C84 -150.23(12) . . . . ?
C36 C30 C39 C38 135.79(14) . . . . ?
C28 C30 C39 C38 -9.3(2) . . . . ?
C37 C38 C39 C30 -5.2(2) . . . . ?
C44 C38 C39 C30 -143.01(13) . . . . ?
C37 C38 C39 C84 139.78(13) . . . . ?
C44 C38 C39 C84 1.99(15) . . . . ?
C75 C40 C41 C84 -0.1(2) . . . . ?
C68 C40 C41 C84 -142.02(14) . . . . ?
C75 C40 C41 C42 142.20(15) . . . . ?
C68 C40 C41 C42 0.29(16) . . . . ?
C30 C36 C42 C41 -4.0(2) . . . . ?
C35 C36 C42 C41 138.99(14) . . . . ?
C30 C36 C42 C45 -141.67(15) . . . . ?
C35 C36 C42 C45 1.3(2) . . . . ?
C84 C41 C42 C36 0.4(2) . . . . ?
C40 C41 C42 C36 -142.23(14) . . . . ?
C84 C41 C42 C45 142.55(13) . . . . ?
C40 C41 C42 C45 -0.04(16) . . . . ?
C37 C38 C44 C87 5.2(2) . . . . ?
C39 C38 C44 C87 141.56(14) . . . . ?
C37 C38 C44 C43 -138.52(14) . . . . ?
C39 C38 C44 C43 -2.12(16) . . . . ?
C48 C43 C44 C87 -0.6(2) . . . . ?
C84 C43 C44 C87 -143.14(14) . . . . ?
C48 C43 C44 C38 143.99(14) . . . . ?
C84 C43 C44 C38 1.44(16) . . . . ?
C36 C42 C45 C70 -1.8(2) . . . . ?
C41 C42 C45 C70 -143.37(14) . . . . ?
C36 C42 C45 C68 141.31(14) . . . . ?
C41 C42 C45 C68 -0.23(16) . . . . ?
C87 C46 C47 C76 137.60(15) . . . . ?
C55 C46 C47 C76 -2.1(2) . . . . ?
C87 C46 C47 C48 1.4(2) . . . . ?
C55 C46 C47 C48 -138.26(15) . . . . ?
C84 C43 C48 C75 0.4(2) . . . . ?
C44 C43 C48 C75 -137.86(16) . . . . ?
C84 C43 C48 C47 138.67(15) . . . . ?
C44 C43 C48 C47 0.4(2) . . . . ?
C46 C47 C48 C43 -0.8(2) . . . . ?
C76 C47 C48 C43 -141.99(14) . . . . ?
C46 C47 C48 C75 142.38(14) . . . . ?
C76 C47 C48 C75 1.18(16) . . . . ?
C87 C49 C50 C51 -138.84(15) . . . . ?
C54 C49 C50 C51 -0.1(2) . . . . ?
C87 C49 C50 C37 -0.7(2) . . . . ?
C54 C49 C50 C37 138.05(15) . . . . ?
C38 C37 C50 C49 3.8(2) . . . . ?
C31 C37 C50 C49 -146.41(14) . . . . ?
C38 C37 C50 C51 147.18(13) . . . . ?
C31 C37 C50 C51 -3.05(15) . . . . ?
C49 C50 C51 C52 0.2(2) . . . . ?
C37 C50 C51 C52 -142.80(13) . . . . ?
C49 C50 C51 C34 142.65(13) . . . . ?
C37 C50 C51 C34 -0.35(15) . . . . ?
C33 C34 C51 C52 -3.2(2) . . . . ?
C31 C34 C51 C52 146.20(14) . . . . ?
C33 C34 C51 C50 -145.82(13) . . . . ?
C31 C34 C51 C50 3.57(15) . . . . ?
C50 C51 C52 C85 -0.2(2) . . . . ?
C34 C51 C52 C85 -138.14(15) . . . . ?
C50 C51 C52 C61 138.27(15) . . . . ?
C34 C51 C52 C61 0.3(2) . . . . ?
C29 C32 C53 C60 -1.4(2) . . . . ?
C33 C32 C53 C60 144.79(14) . . . . ?
C29 C32 C53 C63 -145.00(13) . . . . ?
C33 C32 C53 C63 1.15(15) . . . . ?
C50 C49 C54 C85 0.1(2) . . . . ?
C87 C49 C54 C85 143.43(14) . . . . ?
C50 C49 C54 C55 -142.37(14) . . . . ?
C87 C49 C54 C55 0.95(16) . . . . ?
C85 C54 C55 C56 0.6(2) . . . . ?
C49 C54 C55 C56 142.27(14) . . . . ?
C85 C54 C55 C46 -141.86(14) . . . . ?
C49 C54 C55 C46 -0.16(16) . . . . ?
C47 C46 C55 C56 1.2(2) . . . . ?
C87 C46 C55 C56 -143.00(14) . . . . ?
C47 C46 C55 C54 143.56(14) . . . . ?
C87 C46 C55 C54 -0.70(17) . . . . ?
C54 C55 C56 C77 -138.33(15) . . . . ?
C46 C55 C56 C77 -0.3(2) . . . . ?
C54 C55 C56 C57 -0.4(2) . . . . ?
C46 C55 C56 C57 137.58(17) . . . . ?
C55 C56 C57 C58 -0.1(3) . . . . ?
C77 C56 C57 C58 142.34(19) . . . . ?
C55 C56 C57 C83 -142.84(15) . . . . ?
C77 C56 C57 C83 -0.43(16) . . . . ?
C83 C57 C58 C85 138.65(15) . . . . ?
C56 C57 C58 C85 0.4(3) . . . . ?
C83 C57 C58 C59 -0.3(2) . . . . ?
C56 C57 C58 C59 -138.54(19) . . . . ?
C57 C58 C59 C65 -0.4(2) . . . . ?
C85 C58 C59 C65 -143.72(14) . . . . ?
C57 C58 C59 C61 143.35(15) . . . . ?
C85 C58 C59 C61 -0.01(16) . . . . ?
C32 C53 C60 C72 -0.6(2) . . . . ?
C63 C53 C60 C72 138.33(14) . . . . ?
C32 C53 C60 C71 -138.50(14) . . . . ?
C63 C53 C60 C71 0.5(2) . . . . ?
C65 C59 C61 C62 1.9(2) . . . . ?
C58 C59 C61 C62 -141.34(14) . . . . ?
C65 C59 C61 C52 142.63(14) . . . . ?
C58 C59 C61 C52 -0.63(16) . . . . ?
C51 C52 C61 C62 -0.1(2) . . . . ?
C85 C52 C61 C62 142.43(14) . . . . ?
C51 C52 C61 C59 -141.53(14) . . . . ?
C85 C52 C61 C59 1.04(16) . . . . ?
C59 C61 C62 C33 139.07(15) . . . . ?
C52 C61 C62 C33 2.7(2) . . . . ?
C59 C61 C62 C63 -1.3(2) . . . . ?
C52 C61 C62 C63 -137.64(14) . . . . ?
C34 C33 C62 C61 -5.5(2) . . . . ?
C32 C33 C62 C61 -141.63(14) . . . . ?
C34 C33 C62 C63 138.26(14) . . . . ?
C32 C33 C62 C63 2.18(16) . . . . ?
C61 C62 C63 C64 0.3(2) . . . . ?
C33 C62 C63 C64 -144.64(14) . . . . ?
C61 C62 C63 C53 143.49(14) . . . . ?
C33 C62 C63 C53 -1.48(16) . . . . ?
C60 C53 C63 C64 0.0(2) . . . . ?
C32 C53 C63 C64 143.98(14) . . . . ?
C60 C53 C63 C62 -143.82(14) . . . . ?
C32 C53 C63 C62 0.20(15) . . . . ?
C62 C63 C64 C65 0.1(2) . . . . ?
C53 C63 C64 C65 -138.99(15) . . . . ?
C62 C63 C64 C69 138.54(15) . . . . ?
C53 C63 C64 C69 -0.5(2) . . . . ?
C61 C59 C65 C64 -1.5(2) . . . . ?
C58 C59 C65 C64 137.62(15) . . . . ?
C61 C59 C65 C66 -138.00(15) . . . . ?
C58 C59 C65 C66 1.1(2) . . . . ?
C63 C64 C65 C59 0.5(2) . . . . ?
C69 C64 C65 C59 -141.96(14) . . . . ?
C63 C64 C65 C66 141.77(14) . . . . ?
C69 C64 C65 C66 -0.71(16) . . . . ?
C59 C65 C66 C83 -1.2(2) . . . . ?
C64 C65 C66 C83 -141.88(14) . . . . ?
C59 C65 C66 C67 141.83(14) . . . . ?
C64 C65 C66 C67 1.14(16) . . . . ?
C83 C66 C67 C78 0.5(2) . . . . ?
C65 C66 C67 C78 -142.64(14) . . . . ?
C83 C66 C67 C69 141.98(14) . . . . ?
C65 C66 C67 C69 -1.14(16) . . . . ?
C70 C45 C68 C86 0.4(2) . . . . ?
C42 C45 C68 C86 -142.51(14) . . . . ?
C70 C45 C68 C40 143.28(15) . . . . ?
C42 C45 C68 C40 0.41(16) . . . . ?
C75 C40 C68 C86 0.4(2) . . . . ?
C41 C40 C68 C86 142.35(14) . . . . ?
C75 C40 C68 C45 -142.42(14) . . . . ?
C41 C40 C68 C45 -0.44(16) . . . . ?
C63 C64 C69 C71 0.7(2) . . . . ?
C65 C64 C69 C71 143.46(15) . . . . ?
C63 C64 C69 C67 -142.80(15) . . . . ?
C65 C64 C69 C67 0.01(16) . . . . ?
C78 C67 C69 C71 -1.0(2) . . . . ?
C66 C67 C69 C71 -142.89(14) . . . . ?
C78 C67 C69 C64 142.60(14) . . . . ?
C66 C67 C69 C64 0.69(16) . . . . ?
C68 C45 C70 C72 -138.05(14) . . . . ?
C42 C45 C70 C72 0.7(2) . . . . ?
C68 C45 C70 C73 -0.6(2) . . . . ?
C42 C45 C70 C73 138.21(16) . . . . ?
C64 C69 C71 C60 -0.2(2) . . . . ?
C67 C69 C71 C60 138.55(15) . . . . ?
C64 C69 C71 C73 -138.27(15) . . . . ?
C67 C69 C71 C73 0.5(2) . . . . ?
C53 C60 C71 C69 -0.3(2) . . . . ?
C72 C60 C71 C69 -142.32(14) . . . . ?
C53 C60 C71 C73 142.12(14) . . . . ?
C72 C60 C71 C73 0.14(16) . . . . ?
C29 C35 C72 C60 4.7(2) . . . . ?
C36 C35 C72 C60 -138.27(14) . . . . ?
C29 C35 C72 C70 141.56(14) . . . . ?
C36 C35 C72 C70 -1.4(2) . . . . ?
C53 C60 C72 C35 -1.0(2) . . . . ?
C71 C60 C72 C35 141.28(14) . . . . ?
C53 C60 C72 C70 -142.32(14) . . . . ?
C71 C60 C72 C70 -0.04(16) . . . . ?
C45 C70 C72 C35 0.9(2) . . . . ?
C73 C70 C72 C35 -141.06(14) . . . . ?
C45 C70 C72 C60 141.85(14) . . . . ?
C73 C70 C72 C60 -0.08(16) . . . . ?
C69 C71 C73 C74 0.1(2) . . . . ?
C60 C71 C73 C74 -142.38(14) . . . . ?
C69 C71 C73 C70 142.27(14) . . . . ?
C60 C71 C73 C70 -0.19(16) . . . . ?
C45 C70 C73 C74 0.1(2) . . . . ?
C72 C70 C73 C74 142.54(14) . . . . ?
C45 C70 C73 C71 -142.23(15) . . . . ?
C72 C70 C73 C71 0.17(16) . . . . ?
C71 C73 C74 C86 138.23(15) . . . . ?
C70 C73 C74 C86 0.5(2) . . . . ?
C71 C73 C74 C78 -0.2(2) . . . . ?
C70 C73 C74 C78 -137.94(16) . . . . ?
C41 C40 C75 C81 -137.94(15) . . . . ?
C68 C40 C75 C81 -0.4(2) . . . . ?
C41 C40 C75 C48 0.8(2) . . . . ?
C68 C40 C75 C48 138.33(15) . . . . ?
C43 C48 C75 C40 -0.9(2) . . . . ?
C47 C48 C75 C40 -143.69(15) . . . . ?
C43 C48 C75 C81 141.94(15) . . . . ?
C47 C48 C75 C81 -0.81(16) . . . . ?
C46 C47 C76 C77 2.0(2) . . . . ?
C48 C47 C76 C77 142.56(14) . . . . ?
C46 C47 C76 C81 -141.67(15) . . . . ?
C48 C47 C76 C81 -1.11(17) . . . . ?
C81 C76 C77 C82 0.8(2) . . . . ?
C47 C76 C77 C82 -138.65(15) . . . . ?
C81 C76 C77 C56 138.35(15) . . . . ?
C47 C76 C77 C56 -1.1(2) . . . . ?
C55 C56 C77 C76 0.3(2) . . . . ?
C57 C56 C77 C76 -141.95(14) . . . . ?
C55 C56 C77 C82 142.19(14) . . . . ?
C57 C56 C77 C82 -0.03(16) . . . . ?
C66 C67 C78 C74 138.12(15) . . . . ?
C69 C67 C78 C74 0.9(2) . . . . ?
C66 C67 C78 C80 -1.0(2) . . . . ?
C69 C67 C78 C80 -138.22(15) . . . . ?
C73 C74 C78 C67 -0.3(2) . . . . ?
C86 C74 C78 C67 -143.26(14) . . . . ?
C73 C74 C78 C80 142.98(14) . . . . ?
C86 C74 C78 C80 0.02(16) . . . . ?
C67 C78 C80 C82 1.5(2) . . . . ?
C74 C78 C80 C82 -141.99(14) . . . . ?
C67 C78 C80 C79 143.22(14) . . . . ?
C74 C78 C80 C79 -0.28(16) . . . . ?
C81 C79 C80 C82 -0.7(2) . . . . ?
C86 C79 C80 C82 142.14(14) . . . . ?
C81 C79 C80 C78 -142.37(14) . . . . ?
C86 C79 C80 C78 0.44(16) . . . . ?
C86 C79 C81 C76 -137.92(15) . . . . ?
C80 C79 C81 C76 0.1(2) . . . . ?
C86 C79 C81 C75 0.0(2) . . . . ?
C80 C79 C81 C75 138.06(15) . . . . ?
C77 C76 C81 C79 -0.2(2) . . . . ?
C47 C76 C81 C79 143.13(14) . . . . ?
C77 C76 C81 C75 -142.71(14) . . . . ?
C47 C76 C81 C75 0.61(17) . . . . ?
C40 C75 C81 C79 0.2(2) . . . . ?
C48 C75 C81 C79 -142.48(15) . . . . ?
C40 C75 C81 C76 142.81(15) . . . . ?
C48 C75 C81 C76 0.13(16) . . . . ?
C78 C80 C82 C77 138.36(15) . . . . ?
C79 C80 C82 C77 1.3(2) . . . . ?
C78 C80 C82 C83 -1.5(2) . . . . ?
C79 C80 C82 C83 -138.64(15) . . . . ?
C76 C77 C82 C80 -1.3(2) . . . . ?
C56 C77 C82 C80 -143.59(14) . . . . ?
C76 C77 C82 C83 142.76(14) . . . . ?
C56 C77 C82 C83 0.48(16) . . . . ?
C65 C66 C83 C82 138.25(15) . . . . ?
C67 C66 C83 C82 -0.5(2) . . . . ?
C65 C66 C83 C57 0.5(2) . . . . ?
C67 C66 C83 C57 -138.23(15) . . . . ?
C80 C82 C83 C66 1.0(2) . . . . ?
C77 C82 C83 C66 -143.04(14) . . . . ?
C80 C82 C83 C57 143.34(14) . . . . ?
C77 C82 C83 C57 -0.74(16) . . . . ?
C58 C57 C83 C66 0.2(2) . . . . ?
C56 C57 C83 C66 142.97(14) . . . . ?
C58 C57 C83 C82 -142.01(15) . . . . ?
C56 C57 C83 C82 0.72(15) . . . . ?
C42 C41 C84 C43 -138.25(14) . . . . ?
C40 C41 C84 C43 -0.4(2) . . . . ?
C42 C41 C84 C39 0.8(2) . . . . ?
C40 C41 C84 C39 138.69(14) . . . . ?
C48 C43 C84 C41 0.2(2) . . . . ?
C44 C43 C84 C41 143.26(14) . . . . ?
C48 C43 C84 C39 -143.22(14) . . . . ?
C44 C43 C84 C39 -0.19(16) . . . . ?
C30 C39 C84 C41 1.6(2) . . . . ?
C38 C39 C84 C41 -144.37(13) . . . . ?
C30 C39 C84 C43 144.90(13) . . . . ?
C38 C39 C84 C43 -1.11(16) . . . . ?
C55 C54 C85 C58 -0.2(2) . . . . ?
C49 C54 C85 C58 -137.49(15) . . . . ?
C55 C54 C85 C52 137.14(16) . . . . ?
C49 C54 C85 C52 -0.1(2) . . . . ?
C57 C58 C85 C54 -0.3(2) . . . . ?
C59 C58 C85 C54 142.88(14) . . . . ?
C57 C58 C85 C52 -142.51(16) . . . . ?
C59 C58 C85 C52 0.66(16) . . . . ?
C51 C52 C85 C54 0.2(2) . . . . ?
C61 C52 C85 C54 -142.67(14) . . . . ?
C51 C52 C85 C58 141.82(14) . . . . ?
C61 C52 C85 C58 -1.05(16) . . . . ?
C45 C68 C86 C74 0.3(2) . . . . ?
C40 C68 C86 C74 -137.85(15) . . . . ?
C45 C68 C86 C79 137.95(15) . . . . ?
C40 C68 C86 C79 -0.2(2) . . . . ?
C73 C74 C86 C68 -0.7(2) . . . . ?
C78 C74 C86 C68 142.05(15) . . . . ?
C73 C74 C86 C79 -142.48(14) . . . . ?
C78 C74 C86 C79 0.26(16) . . . . ?
C81 C79 C86 C68 0.0(2) . . . . ?
C80 C79 C86 C68 -142.48(15) . . . . ?
C81 C79 C86 C74 142.03(15) . . . . ?
C80 C79 C86 C74 -0.43(16) . . . . ?
C38 C44 C87 C46 -138.72(15) . . . . ?
C43 C44 C87 C46 1.2(2) . . . . ?
C38 C44 C87 C49 -2.0(2) . . . . ?
C43 C44 C87 C49 137.94(15) . . . . ?
C47 C46 C87 C44 -1.6(2) . . . . ?
C55 C46 C87 C44 142.07(14) . . . . ?
C47 C46 C87 C49 -142.42(15) . . . . ?
C55 C46 C87 C49 1.29(16) . . . . ?
C50 C49 C87 C44 -0.2(2) . . . . ?
C54 C49 C87 C44 -142.90(14) . . . . ?
C50 C49 C87 C46 141.27(14) . . . . ?
C54 C49 C87 C46 -1.39(16) . . . . ?
C93 C88 C89 C90 -0.1(2) . . . . ?
C94 C88 C89 C90 178.94(16) . . . . ?
C88 C89 C90 C91 -1.1(2) . . . . ?
C89 C90 C91 C92 1.1(2) . . . . ?
C90 C91 C92 C93 0.0(2) . . . . ?
C91 C92 C93 C88 -1.2(2) . . . . ?
C89 C88 C93 C92 1.2(2) . . . . ?
C94 C88 C93 C92 -177.82(16) . . . . ?
C100 C95 C96 C97 0.5(2) . . . . ?
C101 C95 C96 C97 -179.84(15) . . . . ?
C95 C96 C97 C98 -0.3(3) . . . . ?
C96 C97 C98 C99 -0.3(3) . . . . ?
C97 C98 C99 C100 0.6(3) . . . . ?
C98 C99 C100 C95 -0.4(2) . . . . ?
C96 C95 C100 C99 -0.2(2) . . . . ?
C101 C95 C100 C99 -179.82(14) . . . . ?
N2 C1 C128 C131 127.78(16) . . . . ?
N1 C1 C128 C131 -49.2(3) . . . . ?
N2 C1 C128 C129 3.4(3) . . . . ?
N1 C1 C128 C129 -173.66(12) . . . . ?
C28 C1 C128 C129 60(6) . . . . ?
N2 C1 C128 C130 -107.05(19) . . . . ?
N1 C1 C128 C130 75.9(2) . . . . ?
C131 C128 C129 C132 -19.9 . . . . ?
C130 C128 C129 C132 -134.1 . . . . ?
C1 C128 C129 C132 108.2(2) . . . . ?
C131 C128 C129 C135 128.4 . . . . ?
C130 C128 C129 C135 14.2 . . . . ?
C1 C128 C129 C135 -103.5(2) . . . . ?
C131 C128 C130 C139 19.8 . . . . ?
C129 C128 C130 C139 134.1 . . . . ?
C1 C128 C130 C139 -109.1(3) . . . . ?
C131 C128 C130 C136 -128.2 . . . . ?
C129 C128 C130 C136 -13.9 . . . . ?
C1 C128 C130 C136 102.9(3) . . . . ?
C129 C128 C131 C137 -126.4 . . . . ?
C130 C128 C131 C137 -18.1 . . . . ?
C1 C128 C131 C137 108.5(3) . . . . ?
C129 C128 C131 C134 18.8 . . . . ?
C130 C128 C131 C134 127.1 . . . . ?
C1 C128 C131 C134 -106.3(3) . . . . ?
C135 C129 C132 C133 -137.2 . . . . ?
C128 C129 C132 C133 8.4 . . . . ?
C135 C129 C132 C153 3.9 . . . . ?
C128 C129 C132 C153 149.5 . . . . ?
C129 C132 C133 C134 6.0 . . . . ?
C153 C132 C133 C134 -138.9 . . . . ?
C129 C132 C133 C162 143.0 . . . . ?
C153 C132 C133 C162 -1.9 . . . . ?
C132 C133 C134 C131 -6.5 . . . . ?
C162 C133 C134 C131 -138.8 . . . . ?
C132 C133 C134 C151 138.1 . . . . ?
C162 C133 C134 C151 5.9 . . . . ?
C137 C131 C134 C133 142.2 . . . . ?
C128 C131 C134 C133 -7.3 . . . . ?
C137 C131 C134 C151 -5.5 . . . . ?
C128 C131 C134 C151 -155.0 . . . . ?
C132 C129 C135 C172 -6.0 . . . . ?
C128 C129 C135 C172 -156.2 . . . . ?
C132 C129 C135 C136 139.9 . . . . ?
C128 C129 C135 C136 -10.3 . . . . ?
C139 C130 C136 C142 6.2 . . . . ?
C128 C130 C136 C142 155.6 . . . . ?
C139 C130 C136 C135 -140.8 . . . . ?
C128 C130 C136 C135 8.6 . . . . ?
C172 C135 C136 C142 0.6 . . . . ?
C129 C135 C136 C142 -146.2 . . . . ?
C172 C135 C136 C130 147.9 . . . . ?
C129 C135 C136 C130 1.1 . . . . ?
C134 C131 C137 C138 -142.9 . . . . ?
C128 C131 C137 C138 6.1 . . . . ?
C134 C131 C137 C150 5.3 . . . . ?
C128 C131 C137 C150 154.2 . . . . ?
C131 C137 C138 C144 140.2 . . . . ?
C150 C137 C138 C144 -4.8 . . . . ?
C131 C137 C138 C139 6.8 . . . . ?
C150 C137 C138 C139 -138.2 . . . . ?
C136 C130 C139 C184 -4.7 . . . . ?
C128 C130 C139 C184 -150.5 . . . . ?
C136 C130 C139 C138 136.2 . . . . ?
C128 C130 C139 C138 -9.5 . . . . ?
C137 C138 C139 C130 -5.0 . . . . ?
C144 C138 C139 C130 -142.7 . . . . ?
C137 C138 C139 C184 140.0 . . . . ?
C144 C138 C139 C184 2.3 . . . . ?
C175 C140 C141 C184 0.5 . . . . ?
C168 C140 C141 C184 -142.0 . . . . ?
C175 C140 C141 C142 142.8 . . . . ?
C168 C140 C141 C142 0.3 . . . . ?
C130 C136 C142 C141 -4.2 . . . . ?
C135 C136 C142 C141 138.8 . . . . ?
C130 C136 C142 C145 -142.3 . . . . ?
C135 C136 C142 C145 0.7 . . . . ?
C184 C141 C142 C136 0.6 . . . . ?
C140 C141 C142 C136 -142.0 . . . . ?
C184 C141 C142 C145 142.5 . . . . ?
C140 C141 C142 C145 -0.2 . . . . ?
C137 C138 C144 C187 4.3 . . . . ?
C139 C138 C144 C187 141.1 . . . . ?
C137 C138 C144 C143 -139.3 . . . . ?
C139 C138 C144 C143 -2.5 . . . . ?
C148 C143 C144 C187 -0.1 . . . . ?
C184 C143 C144 C187 -142.6 . . . . ?
C148 C143 C144 C138 144.2 . . . . ?
C184 C143 C144 C138 1.7 . . . . ?
C136 C142 C145 C170 -1.2 . . . . ?
C141 C142 C145 C170 -143.3 . . . . ?
C136 C142 C145 C168 142.1 . . . . ?
C141 C142 C145 C168 0.0 . . . . ?
C155 C146 C147 C148 -137.0 . . . . ?
C187 C146 C147 C148 1.6 . . . . ?
C155 C146 C147 C176 -0.5 . . . . ?
C187 C146 C147 C176 138.1 . . . . ?
C144 C143 C148 C147 0.6 . . . . ?
C184 C143 C148 C147 138.8 . . . . ?
C144 C143 C148 C175 -138.2 . . . . ?
C184 C143 C148 C175 0.0 . . . . ?
C146 C147 C148 C143 -1.4 . . . . ?
C176 C147 C148 C143 -142.1 . . . . ?
C146 C147 C148 C175 141.7 . . . . ?
C176 C147 C148 C175 0.9 . . . . ?
C187 C149 C150 C151 -139.1 . . . . ?
C154 C149 C150 C151 -0.2 . . . . ?
C187 C149 C150 C137 -1.1 . . . . ?
C154 C149 C150 C137 137.8 . . . . ?
C138 C137 C150 C149 3.4 . . . . ?
C131 C137 C150 C149 -146.3 . . . . ?
C138 C137 C150 C151 146.5 . . . . ?
C131 C137 C150 C151 -3.2 . . . . ?
C149 C150 C151 C152 -0.1 . . . . ?
C137 C150 C151 C152 -143.1 . . . . ?
C149 C150 C151 C134 142.7 . . . . ?
C137 C150 C151 C134 -0.2 . . . . ?
C133 C134 C151 C152 -4.1 . . . . ?
C131 C134 C151 C152 145.4 . . . . ?
C133 C134 C151 C150 -146.1 . . . . ?
C131 C134 C151 C150 3.4 . . . . ?
C150 C151 C152 C185 0.1 . . . . ?
C134 C151 C152 C185 -137.2 . . . . ?
C150 C151 C152 C161 138.7 . . . . ?
C134 C151 C152 C161 1.4 . . . . ?
C129 C132 C153 C160 -0.2 . . . . ?
C133 C132 C153 C160 145.3 . . . . ?
C129 C132 C153 C163 -144.8 . . . . ?
C133 C132 C153 C163 0.7 . . . . ?
C150 C149 C154 C185 0.6 . . . . ?
C187 C149 C154 C185 144.0 . . . . ?
C150 C149 C154 C155 -142.0 . . . . ?
C187 C149 C154 C155 1.4 . . . . ?
C185 C154 C155 C156 1.5 . . . . ?
C149 C154 C155 C156 142.3 . . . . ?
C185 C154 C155 C146 -141.3 . . . . ?
C149 C154 C155 C146 -0.5 . . . . ?
C147 C146 C155 C156 -0.1 . . . . ?
C187 C146 C155 C156 -143.3 . . . . ?
C147 C146 C155 C154 142.7 . . . . ?
C187 C146 C155 C154 -0.5 . . . . ?
C154 C155 C156 C157 -0.7 . . . . ?
C146 C155 C156 C157 138.2 . . . . ?
C154 C155 C156 C177 -138.7 . . . . ?
C146 C155 C156 C177 0.2 . . . . ?
C155 C156 C157 C158 -0.8 . . . . ?
C177 C156 C157 C158 141.3 . . . . ?
C155 C156 C157 C183 -143.2 . . . . ?
C177 C156 C157 C183 -1.0 . . . . ?
C183 C157 C158 C159 0.4 . . . . ?
C156 C157 C158 C159 -137.5 . . . . ?
C183 C157 C158 C185 139.4 . . . . ?
C156 C157 C158 C185 1.5 . . . . ?
C157 C158 C159 C165 -1.0 . . . . ?
C185 C158 C159 C165 -143.5 . . . . ?
C157 C158 C159 C161 143.0 . . . . ?
C185 C158 C159 C161 0.6 . . . . ?
C163 C153 C160 C172 137.9 . . . . ?
C132 C153 C160 C172 -1.7 . . . . ?
C163 C153 C160 C171 0.7 . . . . ?
C132 C153 C160 C171 -138.9 . . . . ?
C151 C152 C161 C162 -0.7 . . . . ?
C185 C152 C161 C162 142.2 . . . . ?
C151 C152 C161 C159 -141.9 . . . . ?
C185 C152 C161 C159 1.1 . . . . ?
C165 C159 C161 C162 1.6 . . . . ?
C158 C159 C161 C162 -141.9 . . . . ?
C165 C159 C161 C152 142.5 . . . . ?
C158 C159 C161 C152 -1.0 . . . . ?
C152 C161 C162 C163 -137.3 . . . . ?
C159 C161 C162 C163 -0.9 . . . . ?
C152 C161 C162 C133 2.7 . . . . ?
C159 C161 C162 C133 139.1 . . . . ?
C134 C133 C162 C161 -5.4 . . . . ?
C132 C133 C162 C161 -141.8 . . . . ?
C134 C133 C162 C163 138.7 . . . . ?
C132 C133 C162 C163 2.3 . . . . ?
C160 C153 C163 C164 0.2 . . . . ?
C132 C153 C163 C164 144.5 . . . . ?
C160 C153 C163 C162 -143.6 . . . . ?
C132 C153 C163 C162 0.7 . . . . ?
C161 C162 C163 C164 -0.1 . . . . ?
C133 C162 C163 C164 -145.0 . . . . ?
C161 C162 C163 C153 143.0 . . . . ?
C133 C162 C163 C153 -1.9 . . . . ?
C153 C163 C164 C169 -1.1 . . . . ?
C162 C163 C164 C169 138.2 . . . . ?
C153 C163 C164 C165 -138.9 . . . . ?
C162 C163 C164 C165 0.4 . . . . ?
C158 C159 C165 C166 1.0 . . . . ?
C161 C159 C165 C166 -138.4 . . . . ?
C158 C159 C165 C164 138.1 . . . . ?
C161 C159 C165 C164 -1.3 . . . . ?
C163 C164 C165 C159 0.3 . . . . ?
C169 C164 C165 C159 -142.4 . . . . ?
C163 C164 C165 C166 141.8 . . . . ?
C169 C164 C165 C166 -0.8 . . . . ?
C159 C165 C166 C183 -0.4 . . . . ?
C164 C165 C166 C183 -141.4 . . . . ?
C159 C165 C166 C167 142.2 . . . . ?
C164 C165 C166 C167 1.2 . . . . ?
C183 C166 C167 C178 0.4 . . . . ?
C165 C166 C167 C178 -142.5 . . . . ?
C183 C166 C167 C169 141.7 . . . . ?
C165 C166 C167 C169 -1.1 . . . . ?
C170 C145 C168 C186 0.0 . . . . ?
C142 C145 C168 C186 -142.4 . . . . ?
C170 C145 C168 C140 142.6 . . . . ?
C142 C145 C168 C140 0.2 . . . . ?
C175 C140 C168 C186 0.6 . . . . ?
C141 C140 C168 C186 142.3 . . . . ?
C175 C140 C168 C145 -142.0 . . . . ?
C141 C140 C168 C145 -0.3 . . . . ?
C163 C164 C169 C171 1.2 . . . . ?
C165 C164 C169 C171 143.7 . . . . ?
C163 C164 C169 C167 -142.3 . . . . ?
C165 C164 C169 C167 0.1 . . . . ?
C178 C167 C169 C171 -1.2 . . . . ?
C166 C167 C169 C171 -143.1 . . . . ?
C178 C167 C169 C164 142.5 . . . . ?
C166 C167 C169 C164 0.6 . . . . ?
C168 C145 C170 C172 -137.7 . . . . ?
C142 C145 C170 C172 0.6 . . . . ?
C168 C145 C170 C173 0.6 . . . . ?
C142 C145 C170 C173 138.8 . . . . ?
C164 C169 C171 C173 -138.3 . . . . ?
C167 C169 C171 C173 0.9 . . . . ?
C164 C169 C171 C160 -0.3 . . . . ?
C167 C169 C171 C160 139.0 . . . . ?
C153 C160 C171 C169 -0.6 . . . . ?
C172 C160 C171 C169 -142.7 . . . . ?
C153 C160 C171 C173 142.2 . . . . ?
C172 C160 C171 C173 0.1 . . . . ?
C136 C135 C172 C170 -1.3 . . . . ?
C129 C135 C172 C170 141.1 . . . . ?
C136 C135 C172 C160 -138.3 . . . . ?
C129 C135 C172 C160 4.1 . . . . ?
C145 C170 C172 C135 0.7 . . . . ?
C173 C170 C172 C135 -141.2 . . . . ?
C145 C170 C172 C160 141.5 . . . . ?
C173 C170 C172 C160 -0.5 . . . . ?
C153 C160 C172 C135 -0.3 . . . . ?
C171 C160 C172 C135 141.5 . . . . ?
C153 C160 C172 C170 -141.6 . . . . ?
C171 C160 C172 C170 0.2 . . . . ?
C169 C171 C173 C174 -0.2 . . . . ?
C160 C171 C173 C174 -142.3 . . . . ?
C169 C171 C173 C170 141.6 . . . . ?
C160 C171 C173 C170 -0.4 . . . . ?
C145 C170 C173 C174 -1.2 . . . . ?
C172 C170 C173 C174 142.2 . . . . ?
C145 C170 C173 C171 -142.8 . . . . ?
C172 C170 C173 C171 0.5 . . . . ?
C171 C173 C174 C186 138.2 . . . . ?
C170 C173 C174 C186 1.2 . . . . ?
C171 C173 C174 C178 -0.2 . . . . ?
C170 C173 C174 C178 -137.2 . . . . ?
C168 C140 C175 C148 137.7 . . . . ?
C141 C140 C175 C148 -0.1 . . . . ?
C168 C140 C175 C181 -0.7 . . . . ?
C141 C140 C175 C181 -138.5 . . . . ?
C143 C148 C175 C140 -0.2 . . . . ?
C147 C148 C175 C140 -143.1 . . . . ?
C143 C148 C175 C181 142.5 . . . . ?
C147 C148 C175 C181 -0.4 . . . . ?
C146 C147 C176 C177 1.1 . . . . ?
C148 C147 C176 C177 142.6 . . . . ?
C146 C147 C176 C181 -142.5 . . . . ?
C148 C147 C176 C181 -1.1 . . . . ?
C181 C176 C177 C182 1.7 . . . . ?
C147 C176 C177 C182 -137.7 . . . . ?
C181 C176 C177 C156 138.3 . . . . ?
C147 C176 C177 C156 -1.1 . . . . ?
C155 C156 C177 C176 0.4 . . . . ?
C157 C156 C177 C176 -141.6 . . . . ?
C155 C156 C177 C182 142.7 . . . . ?
C157 C156 C177 C182 0.7 . . . . ?
C169 C167 C178 C180 -138.5 . . . . ?
C166 C167 C178 C180 -1.2 . . . . ?
C169 C167 C178 C174 0.8 . . . . ?
C166 C167 C178 C174 138.0 . . . . ?
C173 C174 C178 C167 -0.1 . . . . ?
C186 C174 C178 C167 -143.1 . . . . ?
C173 C174 C178 C180 143.3 . . . . ?
C186 C174 C178 C180 0.2 . . . . ?
C167 C178 C180 C182 2.0 . . . . ?
C174 C178 C180 C182 -141.7 . . . . ?
C167 C178 C180 C179 143.3 . . . . ?
C174 C178 C180 C179 -0.4 . . . . ?
C181 C179 C180 C182 0.1 . . . . ?
C186 C179 C180 C182 142.4 . . . . ?
C181 C179 C180 C178 -141.8 . . . . ?
C186 C179 C180 C178 0.5 . . . . ?
C180 C179 C181 C176 -0.7 . . . . ?
C186 C179 C181 C176 -138.7 . . . . ?
C180 C179 C181 C175 137.2 . . . . ?
C186 C179 C181 C175 -0.8 . . . . ?
C177 C176 C181 C179 -0.3 . . . . ?
C147 C176 C181 C179 143.4 . . . . ?
C177 C176 C181 C175 -142.8 . . . . ?
C147 C176 C181 C175 0.8 . . . . ?
C140 C175 C181 C179 0.9 . . . . ?
C148 C175 C181 C179 -142.5 . . . . ?
C140 C175 C181 C176 143.1 . . . . ?
C148 C175 C181 C176 -0.3 . . . . ?
C178 C180 C182 C177 138.5 . . . . ?
C179 C180 C182 C177 1.3 . . . . ?
C178 C180 C182 C183 -1.9 . . . . ?
C179 C180 C182 C183 -139.0 . . . . ?
C176 C177 C182 C180 -2.2 . . . . ?
C156 C177 C182 C180 -144.1 . . . . ?
C176 C177 C182 C183 141.8 . . . . ?
C156 C177 C182 C183 -0.1 . . . . ?
C165 C166 C183 C182 137.9 . . . . ?
C167 C166 C183 C182 -0.2 . . . . ?
C165 C166 C183 C157 -0.2 . . . . ?
C167 C166 C183 C157 -138.3 . . . . ?
C180 C182 C183 C166 1.0 . . . . ?
C177 C182 C183 C166 -142.8 . . . . ?
C180 C182 C183 C157 143.2 . . . . ?
C177 C182 C183 C157 -0.6 . . . . ?
C158 C157 C183 C166 0.2 . . . . ?
C156 C157 C183 C166 143.4 . . . . ?
C158 C157 C183 C182 -142.2 . . . . ?
C156 C157 C183 C182 1.0 . . . . ?
C142 C141 C184 C139 0.8 . . . . ?
C140 C141 C184 C139 138.6 . . . . ?
C142 C141 C184 C143 -138.5 . . . . ?
C140 C141 C184 C143 -0.7 . . . . ?
C130 C139 C184 C141 1.4 . . . . ?
C138 C139 C184 C141 -144.7 . . . . ?
C130 C139 C184 C143 144.8 . . . . ?
C138 C139 C184 C143 -1.2 . . . . ?
C148 C143 C184 C141 0.4 . . . . ?
C144 C143 C184 C141 143.5 . . . . ?
C148 C143 C184 C139 -143.4 . . . . ?
C144 C143 C184 C139 -0.3 . . . . ?
C155 C154 C185 C152 136.4 . . . . ?
C149 C154 C185 C152 -0.7 . . . . ?
C155 C154 C185 C158 -0.8 . . . . ?
C149 C154 C185 C158 -137.9 . . . . ?
C151 C152 C185 C154 0.3 . . . . ?
C161 C152 C185 C154 -142.3 . . . . ?
C151 C152 C185 C158 142.0 . . . . ?
C161 C152 C185 C158 -0.7 . . . . ?
C157 C158 C185 C154 -0.7 . . . . ?
C159 C158 C185 C154 142.8 . . . . ?
C157 C158 C185 C152 -143.4 . . . . ?
C159 C158 C185 C152 0.1 . . . . ?
C145 C168 C186 C174 0.0 . . . . ?
C140 C168 C186 C174 -137.9 . . . . ?
C145 C168 C186 C179 137.4 . . . . ?
C140 C168 C186 C179 -0.5 . . . . ?
C173 C174 C186 C168 -0.6 . . . . ?
C178 C174 C186 C168 142.1 . . . . ?
C173 C174 C186 C179 -142.6 . . . . ?
C178 C174 C186 C179 0.1 . . . . ?
C181 C179 C186 C168 0.7 . . . . ?
C180 C179 C186 C168 -142.2 . . . . ?
C181 C179 C186 C174 142.5 . . . . ?
C180 C179 C186 C174 -0.4 . . . . ?
C138 C144 C187 C149 -2.0 . . . . ?
C143 C144 C187 C149 137.4 . . . . ?
C138 C144 C187 C146 -139.0 . . . . ?
C143 C144 C187 C146 0.4 . . . . ?
C150 C149 C187 C144 0.4 . . . . ?
C154 C149 C187 C144 -142.9 . . . . ?
C150 C149 C187 C146 141.7 . . . . ?
C154 C149 C187 C146 -1.7 . . . . ?
C147 C146 C187 C144 -1.2 . . . . ?
C155 C146 C187 C144 142.6 . . . . ?
C147 C146 C187 C149 -142.5 . . . . ?
C155 C146 C187 C149 1.3 . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.64
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 986395'
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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_a11222011_130m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct,
 chloronaphthalene (two molecules) solvate 
;
_chemical_name_common            'IDipp-C60, (CNPT)2'
_chemical_melting_point          'Decomposition >500 C'
_chemical_formula_moiety         'C87 H36 N2, 2(C10 H7 Cl)'
_chemical_formula_sum            'C107 H50 Cl2 N2'
_chemical_formula_weight         1434.39

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'
Cl Cl 0.1484 0.1585 '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                   12.6739(15)
_cell_length_b                   14.0712(16)
_cell_length_c                   19.438(2)
_cell_angle_alpha                102.258(3)
_cell_angle_beta                 97.661(3)
_cell_angle_gamma                104.351(3)
_cell_volume                     3217.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(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 Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25665
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         28.57
_reflns_number_total             15331
_reflns_number_gt                9625
_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.  Disorder was obvious early
 in refinement, with two Cl2 atoms indicating two nearly equal-occupancy
 chloronaphthalene molecules at the same site.  Residual peaks indicated
 disorder both in the C60 region and at the site of the second (Cl1) 
 chloronaphthalene molecule.  The final model includes CL1A, CL1B, CL1C
 at 0.73/0.13/0.14 occupancies, with three chloronaphthalene moieties
 refined as rigid bodies with isotropic U values; CL2A and CL2B at 0.56
 and 0.44 occupancies, refined in the same manner.  The major C60 moiety,
 at occupancy 0.780, was refined with anisotropic U values, while the
 minor C60 (occupancy 0.220) was refined as a rigid body with fixed iso-
 tropic U values of about the same value as Ueq for the neighboring 
 anisotropic atoms.  Only the imidazolium (IDipp) portion of the adduct was
 refined without disorder.  Residual peaks Q1 (C60 region), Q2 and Q3
 (CL1 region), and Q4 (CL2 region) may indicate further disorder.  The
 diffraction density minimum is near C296, in the CL1C chloronaphthalene,
 0.8 Angstrom from CL1B.

;
_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)+(0.1717P)²+5.1775P] 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         15331
_refine_ls_number_parameters     906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.1063
_refine_ls_wR_factor_ref         0.3338
_refine_ls_wR_factor_gt          0.2870
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_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
Cl1C Cl 0.3723(10) 0.3178(8) 0.1434(7) 0.083(3) Uiso 0.14 1 d PG A 7
C290 C 0.2583(9) 0.3587(7) 0.1268(5) 0.050 Uiso 0.14 1 d PG A 7
C291 C 0.1554(10) 0.3061(9) 0.1350(9) 0.050 Uiso 0.14 1 d PG A 7
H291 H 0.1470 0.2453 0.1503 0.060 Uiso 0.14 1 calc PR A 7
C292 C 0.0615(9) 0.3427(12) 0.1206(11) 0.065(10) Uiso 0.14 1 d PG A 7
H292 H -0.0091 0.3059 0.1264 0.078 Uiso 0.14 1 calc PR A 7
C293 C 0.0718(9) 0.4314(12) 0.0981(10) 0.050 Uiso 0.14 1 d PG A 7
H293 H 0.0085 0.4546 0.0885 0.060 Uiso 0.14 1 calc PR A 7
C294 C 0.1772(9) 0.4877(9) 0.0894(7) 0.050(7) Uiso 0.14 1 d PG A 7
C295 C 0.1907(12) 0.5802(10) 0.0666(9) 0.050 Uiso 0.14 1 d PG A 7
H295 H 0.1285 0.6051 0.0572 0.060 Uiso 0.14 1 calc PR A 7
C296 C 0.2936(14) 0.6328(10) 0.0584(10) 0.050 Uiso 0.14 1 d PG A 7
H296 H 0.3020 0.6935 0.0431 0.060 Uiso 0.14 1 calc PR A 7
C297 C 0.3875(12) 0.5962(10) 0.0728(10) 0.050 Uiso 0.14 1 d PG A 7
H297 H 0.4581 0.6329 0.0670 0.060 Uiso 0.14 1 calc PR A 7
C298 C 0.3772(9) 0.5074(8) 0.0953(7) 0.050 Uiso 0.14 1 d PG A 7
H298 H 0.4406 0.4842 0.1049 0.060 Uiso 0.14 1 calc PR A 7
C299 C 0.2718(8) 0.4512(7) 0.1040(5) 0.050 Uiso 0.14 1 d PG A 7
Cl1B Cl 0.2456(2) 0.64621(16) 0.0926(2) 0.097(4) Uiso 0.13 1 d PG B 5
C190 C 0.19335(14) 0.52741(13) 0.10229(13) 0.047(8) Uiso 0.13 1 d PG B 5
C191 C 0.08222(13) 0.48849(13) 0.10222(11) 0.036(6) Uiso 0.13 1 d PG B 5
H191 H 0.0328 0.5284 0.0966 0.043 Uiso 0.13 1 calc PR B 5
C192 C 0.04121(10) 0.38831(13) 0.11049(8) 0.050 Uiso 0.13 1 d PG B 5
H192 H -0.0355 0.3622 0.1104 0.060 Uiso 0.13 1 calc PR B 5
C193 C 0.11204(12) 0.32851(11) 0.11874(9) 0.028(5) Uiso 0.13 1 d PG B 5
H193 H 0.0835 0.2621 0.1244 0.034 Uiso 0.13 1 calc PR B 5
C194 C 0.22729(11) 0.36649(13) 0.11877(9) 0.029(5) Uiso 0.13 1 d PG B 5
C195 C 0.30262(15) 0.30617(17) 0.12675(15) 0.066(11) Uiso 0.13 1 d PG B 5
H195 H 0.2756 0.2393 0.1320 0.080 Uiso 0.13 1 calc PR B 5
C196 C 0.41375(15) 0.3451(2) 0.12683(17) 0.050 Uiso 0.13 1 d PG B 5
H196 H 0.4632 0.3051 0.1324 0.060 Uiso 0.13 1 calc PR B 5
C197 C 0.45476(11) 0.4453(2) 0.11855(16) 0.050 Uiso 0.13 1 d PG B 5
H197 H 0.5315 0.4714 0.1187 0.060 Uiso 0.13 1 calc PR B 5
C198 C 0.38393(12) 0.50506(18) 0.11030(14) 0.050 Uiso 0.13 1 d PG B 5
H198 H 0.4124 0.5715 0.1047 0.060 Uiso 0.13 1 calc PR B 5
C199 C 0.26868(11) 0.46708(13) 0.11027(10) 0.082(14) Uiso 0.13 1 d PG B 5
Cl1A Cl -0.00119(11) 0.36742(14) 0.11398(10) 0.0673(5) Uani 0.73 1 d PG B 6
C90 C 0.12307(11) 0.44157(12) 0.10711(8) 0.0399(12) Uiso 0.73 1 d PG B 6
C91 C 0.13370(15) 0.53517(14) 0.09313(14) 0.0500(15) Uiso 0.73 1 d PG B 6
H91 H 0.0705 0.5596 0.0871 0.060 Uiso 0.73 1 calc PR B 6
C92 C 0.23943(18) 0.59548(16) 0.08774(18) 0.0552(16) Uiso 0.73 1 d PG B 6
H92 H 0.2459 0.6599 0.0781 0.066 Uiso 0.73 1 calc PR B 6
C93 C 0.33304(15) 0.56121(17) 0.09641(16) 0.0471(14) Uiso 0.73 1 d PG B 6
H93 H 0.4028 0.6021 0.0925 0.056 Uiso 0.73 1 calc PR B 6
C94 C 0.32478(11) 0.46493(16) 0.11118(11) 0.0390(12) Uiso 0.73 1 d PG B 6
C95 C 0.42034(11) 0.4276(2) 0.12088(15) 0.0455(13) Uiso 0.73 1 d PG B 6
H95 H 0.4910 0.4677 0.1176 0.055 Uiso 0.73 1 calc PR B 6
C96 C 0.40970(15) 0.3340(2) 0.13486(18) 0.0526(17) Uiso 0.73 1 d PG B 6
H96 H 0.4729 0.3096 0.1409 0.063 Uiso 0.73 1 calc PR B 6
C97 C 0.30397(18) 0.27372(18) 0.14025(18) 0.0515(15) Uiso 0.73 1 d PG B 6
H97 H 0.2975 0.2093 0.1499 0.062 Uiso 0.73 1 calc PR B 6
C98 C 0.21037(14) 0.30799(14) 0.13158(12) 0.0409(12) Uiso 0.73 1 d PG B 6
H98 H 0.1406 0.2671 0.1355 0.049 Uiso 0.73 1 calc PR B 6
C99 C 0.21863(10) 0.40428(12) 0.11682(8) 0.0246(9) Uiso 0.73 1 d PG B 6
Cl2A Cl 0.5286(4) 0.5118(2) 0.3700(3) 0.1018(17) Uani 0.556(5) 1 d P C 1
C100 C 0.4773(5) 0.6101(3) 0.3619(3) 0.063(2) Uiso 0.556(5) 1 d PG C 1
C101 C 0.3957(5) 0.5984(3) 0.3037(3) 0.061(2) Uiso 0.556(5) 1 d PG C 1
H101 H 0.3649 0.5340 0.2702 0.074 Uiso 0.556(5) 1 calc PR C 1
C102 C 0.3573(4) 0.6826(4) 0.2936(2) 0.0433(17) Uiso 0.556(5) 1 d PG C 1
H102 H 0.3010 0.6737 0.2534 0.052 Uiso 0.556(5) 1 calc PR C 1
C103 C 0.4011(4) 0.7774(4) 0.3420(2) 0.053(2) Uiso 0.556(5) 1 d PG C 1
H103 H 0.3749 0.8327 0.3344 0.063 Uiso 0.556(5) 1 calc PR C 1
C104 C 0.4853(3) 0.7919(2) 0.4028(2) 0.058(3) Uiso 0.556(5) 1 d PG C 1
C105 C 0.5318(5) 0.8890(3) 0.4541(3) 0.058(2) Uiso 0.556(5) 1 d PG C 1
H105 H 0.5062 0.9451 0.4478 0.069 Uiso 0.556(5) 1 calc PR C 1
C106 C 0.6134(5) 0.9008(4) 0.5123(3) 0.059(2) Uiso 0.556(5) 1 d PG C 1
H106 H 0.6442 0.9651 0.5458 0.071 Uiso 0.556(5) 1 calc PR C 1
C107 C 0.6518(4) 0.8166(5) 0.5224(2) 0.056(2) Uiso 0.556(5) 1 d PG C 1
H107 H 0.7081 0.8254 0.5626 0.067 Uiso 0.556(5) 1 calc PR C 1
C108 C 0.6080(4) 0.7217(4) 0.4740(3) 0.056(2) Uiso 0.556(5) 1 d PG C 1
H108 H 0.6342 0.6664 0.4816 0.067 Uiso 0.556(5) 1 calc PR C 1
C109 C 0.5238(3) 0.7073(3) 0.4132(2) 0.045(2) Uiso 0.556(5) 1 d PG C 1
Cl2B Cl 0.5986(3) 0.5482(3) 0.4383(3) 0.0898(17) Uani 0.444(5) 1 d P C 2
C200 C 0.5878(4) 0.6697(4) 0.4533(3) 0.047(2) Uiso 0.444(5) 1 d PG C 2
C201 C 0.6510(4) 0.7465(5) 0.5116(3) 0.057(3) Uiso 0.444(5) 1 d PG C 2
H201 H 0.7033 0.7331 0.5452 0.068 Uiso 0.444(5) 1 calc PR C 2
C202 C 0.6379(4) 0.8461(5) 0.5214(2) 0.038(2) Uiso 0.444(5) 1 d PG C 2
H202 H 0.6818 0.8985 0.5618 0.046 Uiso 0.444(5) 1 calc PR C 2
C203 C 0.5618(4) 0.8674(3) 0.4729(3) 0.047(2) Uiso 0.444(5) 1 d PG C 2
H203 H 0.5538 0.9340 0.4803 0.056 Uiso 0.444(5) 1 calc PR C 2
C204 C 0.4956(3) 0.7897(2) 0.4120(2) 0.025(2) Uiso 0.444(5) 1 d PG C 2
C205 C 0.4165(4) 0.8096(3) 0.3605(3) 0.044(2) Uiso 0.444(5) 1 d PG C 2
H205 H 0.4078 0.8758 0.3667 0.053 Uiso 0.444(5) 1 calc PR C 2
C206 C 0.3534(4) 0.7328(4) 0.3022(2) 0.038(2) Uiso 0.444(5) 1 d PG C 2
H206 H 0.3010 0.7462 0.2686 0.046 Uiso 0.444(5) 1 calc PR C 2
C207 C 0.3665(4) 0.6332(4) 0.2923(2) 0.0289(17) Uiso 0.444(5) 1 d PG C 2
H207 H 0.3226 0.5807 0.2520 0.035 Uiso 0.444(5) 1 calc PR C 2
C208 C 0.4426(4) 0.6118(3) 0.3409(3) 0.043(2) Uiso 0.444(5) 1 d PG C 2
H208 H 0.4505 0.5452 0.3335 0.052 Uiso 0.444(5) 1 calc PR C 2
C209 C 0.5088(3) 0.6896(3) 0.4018(2) 0.035(2) Uiso 0.444(5) 1 d PG C 2
N1 N 0.7092(2) 0.2656(2) 0.23658(13) 0.0219(5) Uani 1 1 d . D .
N2 N 0.8461(2) 0.32506(19) 0.32750(13) 0.0217(5) Uani 1 1 d . D .
C3 C 0.7907(2) 0.2408(2) 0.27524(15) 0.0196(6) Uani 1 1 d . . .
C4 C 0.7994(3) 0.4029(2) 0.32103(17) 0.0269(7) Uani 1 1 d . . .
H4 H 0.8231 0.4702 0.3509 0.032 Uiso 1 1 calc R D .
C5 C 0.7147(3) 0.3653(2) 0.26481(17) 0.0266(7) Uani 1 1 d . D .
H5 H 0.6668 0.4010 0.2475 0.032 Uiso 1 1 calc R . .
C6 C 0.9302(3) 0.3371(2) 0.39011(16) 0.0222(6) Uani 1 1 d . . .
C7 C 0.8923(3) 0.3130(2) 0.45042(17) 0.0242(6) Uani 1 1 d . D .
C8 C 0.9731(3) 0.3308(3) 0.51135(17) 0.0289(7) Uani 1 1 d . . .
H8 H 0.9513 0.3165 0.5538 0.035 Uiso 1 1 calc R D .
C9 C 1.0842(3) 0.3688(3) 0.51101(18) 0.0311(7) Uani 1 1 d . D .
H9 H 1.1379 0.3798 0.5531 0.037 Uiso 1 1 calc R . .
C10 C 1.1184(3) 0.3910(2) 0.45046(18) 0.0280(7) Uani 1 1 d . . .
H10 H 1.1955 0.4168 0.4515 0.034 Uiso 1 1 calc R D .
C11 C 1.0420(3) 0.3763(2) 0.38749(17) 0.0248(6) Uani 1 1 d . D .
C12 C 0.7704(3) 0.2667(3) 0.45056(17) 0.0271(7) Uani 1 1 d . . .
H12 H 0.7338 0.2272 0.4003 0.033 Uiso 1 1 calc R D .
C13 C 0.7109(3) 0.3473(3) 0.4723(2) 0.0379(8) Uani 1 1 d . D .
H13A H 0.7438 0.3867 0.5218 0.057 Uiso 1 1 calc R . .
H13B H 0.6319 0.3143 0.4687 0.057 Uiso 1 1 calc R . .
H13C H 0.7190 0.3927 0.4402 0.057 Uiso 1 1 calc R . .
C14 C 0.7538(3) 0.1927(3) 0.4982(2) 0.0356(8) Uani 1 1 d . D .
H14A H 0.7995 0.1465 0.4882 0.053 Uiso 1 1 calc R . .
H14B H 0.6754 0.1535 0.4882 0.053 Uiso 1 1 calc R . .
H14C H 0.7759 0.2308 0.5488 0.053 Uiso 1 1 calc R . .
C15 C 1.0802(3) 0.3984(3) 0.32075(18) 0.0275(7) Uani 1 1 d . . .
H15 H 1.0269 0.3487 0.2783 0.033 Uiso 1 1 calc R D .
C16 C 1.1958(3) 0.3858(3) 0.3168(2) 0.0350(8) Uani 1 1 d . D .
H16A H 1.2509 0.4381 0.3552 0.052 Uiso 1 1 calc R . .
H16B H 1.2133 0.3926 0.2701 0.052 Uiso 1 1 calc R . .
H16C H 1.1972 0.3185 0.3224 0.052 Uiso 1 1 calc R . .
C17 C 1.0794(3) 0.5048(3) 0.3151(2) 0.0373(8) Uani 1 1 d . D .
H17A H 1.0054 0.5131 0.3179 0.056 Uiso 1 1 calc R . .
H17B H 1.0978 0.5143 0.2692 0.056 Uiso 1 1 calc R . .
H17C H 1.1344 0.5552 0.3546 0.056 Uiso 1 1 calc R . .
C18 C 0.6167(3) 0.1979(2) 0.18141(17) 0.0237(6) Uani 1 1 d . . .
C19 C 0.5241(3) 0.1468(3) 0.20463(19) 0.0278(7) Uani 1 1 d . D .
C20 C 0.4347(3) 0.0836(3) 0.1512(2) 0.0348(8) Uani 1 1 d . . .
H20 H 0.3709 0.0459 0.1645 0.042 Uiso 1 1 calc R D .
C21 C 0.4376(3) 0.0751(3) 0.0796(2) 0.0365(8) Uani 1 1 d . D .
H21 H 0.3759 0.0315 0.0441 0.044 Uiso 1 1 calc R . .
C22 C 0.5289(3) 0.1290(3) 0.05897(19) 0.0323(8) Uani 1 1 d . . .
H22 H 0.5285 0.1231 0.0093 0.039 Uiso 1 1 calc R D .
C23 C 0.6221(3) 0.1922(2) 0.10944(17) 0.0243(6) Uani 1 1 d . D .
C24 C 0.5159(3) 0.1626(3) 0.2832(2) 0.0347(8) Uani 1 1 d . . .
H24 H 0.5931 0.1909 0.3123 0.042 Uiso 1 1 calc R D .
C25 C 0.4621(4) 0.0655(4) 0.3029(3) 0.0477(11) Uani 1 1 d . D .
H25A H 0.3825 0.0426 0.2819 0.072 Uiso 1 1 calc R . .
H25B H 0.4723 0.0783 0.3553 0.072 Uiso 1 1 calc R . .
H25C H 0.4967 0.0129 0.2843 0.072 Uiso 1 1 calc R . .
C26 C 0.4527(4) 0.2408(4) 0.3036(2) 0.0476(10) Uani 1 1 d . D .
H26A H 0.4874 0.3031 0.2905 0.071 Uiso 1 1 calc R . .
H26B H 0.4549 0.2560 0.3555 0.071 Uiso 1 1 calc R . .
H26C H 0.3753 0.2133 0.2779 0.071 Uiso 1 1 calc R . .
C27 C 0.7189(3) 0.2557(3) 0.08675(18) 0.0304(7) Uani 1 1 d . . .
H27 H 0.7856 0.2725 0.1258 0.037 Uiso 1 1 calc R D .
C28 C 0.7462(4) 0.2016(3) 0.01727(19) 0.0377(9) Uani 1 1 d . D .
H28A H 0.7575 0.1367 0.0221 0.057 Uiso 1 1 calc R . .
H28B H 0.8140 0.2441 0.0080 0.057 Uiso 1 1 calc R . .
H28C H 0.6845 0.1893 -0.0228 0.057 Uiso 1 1 calc R . .
C29 C 0.6976(4) 0.3559(3) 0.0789(2) 0.0441(10) Uani 1 1 d . D .
H29A H 0.6329 0.3418 0.0406 0.066 Uiso 1 1 calc R . .
H29B H 0.7629 0.3982 0.0669 0.066 Uiso 1 1 calc R . .
H29C H 0.6834 0.3916 0.1242 0.066 Uiso 1 1 calc R . .
C30 C 0.8170(3) 0.1415(3) 0.2589(2) 0.0188(7) Uani 0.780(2) 1 d P D 3
C31 C 0.9088(4) 0.1354(3) 0.3180(2) 0.0283(9) Uani 0.780(2) 1 d P D 3
C32 C 0.8523(4) 0.1183(3) 0.1862(2) 0.0295(9) Uani 0.780(2) 1 d P D 3
C33 C 0.7205(3) 0.0518(3) 0.2622(2) 0.0242(8) Uani 0.780(2) 1 d P D 3
C34 C 1.0146(4) 0.1391(4) 0.3101(3) 0.0443(14) Uani 0.780(2) 1 d P D 3
C35 C 1.0468(4) 0.1389(4) 0.2429(4) 0.0490(15) Uani 0.780(2) 1 d P D 3
C36 C 0.9631(5) 0.1212(4) 0.1805(3) 0.0478(16) Uani 0.780(2) 1 d P D 3
C37 C 0.7856(5) 0.0412(4) 0.1263(3) 0.0366(11) Uani 0.780(2) 1 d P D 3
C38 C 0.6875(4) -0.0203(4) 0.1317(3) 0.0390(12) Uani 0.780(2) 1 d P D 3
C39 C 0.6573(3) -0.0186(3) 0.2008(3) 0.0293(9) Uani 0.780(2) 1 d P D 3
C40 C 0.7420(3) 0.0189(3) 0.3263(2) 0.0230(8) Uani 0.780(2) 1 d P D 3
C41 C 0.8574(4) 0.0702(4) 0.3618(2) 0.0361(11) Uani 0.780(2) 1 d P D 3
C42 C 1.0784(4) 0.0874(4) 0.3482(3) 0.0468(15) Uani 0.780(2) 1 d P D 3
C43 C 1.1502(4) 0.0506(4) 0.3017(3) 0.0429(13) Uani 0.780(2) 1 d P D 3
C44 C 1.1296(4) 0.0796(5) 0.2358(4) 0.0519(15) Uani 0.780(2) 1 d P D 3
C45 C 1.1310(5) 0.0168(5) 0.1745(4) 0.0590(18) Uani 0.780(2) 1 d P D 3
C46 C 0.9664(6) 0.0535(4) 0.1143(3) 0.0492(16) Uani 0.780(2) 1 d P D 3
C47 C 1.0422(5) 0.0027(4) 0.1079(3) 0.0469(14) Uani 0.780(2) 1 d P D 3
C48 C 0.8226(5) -0.0961(5) 0.0424(3) 0.0490(15) Uani 0.780(2) 1 d P D 3
C49 C 0.8547(6) 0.0028(5) 0.0803(3) 0.0495(15) Uani 0.780(2) 1 d P D 3
C50 C 0.7196(5) -0.1641(4) 0.0486(3) 0.0472(14) Uani 0.780(2) 1 d P D 3
C51 C 0.6550(4) -0.1294(4) 0.0927(3) 0.0443(13) Uani 0.780(2) 1 d P D 3
C52 C 0.6048(4) -0.1876(4) 0.1372(3) 0.0401(12) Uani 0.780(2) 1 d P D 3
C53 C 0.6062(3) -0.1214(4) 0.2046(3) 0.0398(13) Uani 0.780(2) 1 d P D 3
C54 C 0.6229(4) -0.1514(4) 0.2672(3) 0.0435(13) Uani 0.780(2) 1 d P D 3
C55 C 0.6923(4) -0.0789(4) 0.3296(3) 0.0420(13) Uani 0.780(2) 1 d P D 3
C56 C 0.7567(5) -0.1295(4) 0.3690(3) 0.0434(13) Uani 0.780(2) 1 d P D 3
C57 C 0.8656(5) -0.0763(5) 0.4027(3) 0.0478(14) Uani 0.780(2) 1 d P D 3
C58 C 0.9195(5) 0.0219(4) 0.3996(2) 0.0400(12) Uani 0.780(2) 1 d P D 3
C59 C 1.0327(5) 0.0298(5) 0.3928(3) 0.0503(15) Uani 0.780(2) 1 d P D 3
C60 C 0.9492(5) -0.1386(6) 0.3978(3) 0.0547(17) Uani 0.780(2) 1 d P D 3
C61 C 1.0514(5) -0.0679(5) 0.3919(3) 0.0550(17) Uani 0.780(2) 1 d P D 3
C62 C 1.1183(5) -0.1012(5) 0.3488(3) 0.0522(15) Uani 0.780(2) 1 d P D 3
C63 C 1.1678(4) -0.0423(4) 0.3043(3) 0.0451(13) Uani 0.780(2) 1 d P D 3
C64 C 1.1694(4) -0.1098(4) 0.2372(4) 0.0445(14) Uani 0.780(2) 1 d P D 3
C65 C 1.1504(4) -0.0779(5) 0.1743(4) 0.0476(14) Uani 0.780(2) 1 d P D 3
C66 C 1.0177(5) -0.1015(4) 0.0717(3) 0.0466(15) Uani 0.780(2) 1 d P D 3
C67 C 0.9076(6) -0.1546(4) 0.0377(2) 0.0479(14) Uani 0.780(2) 1 d P D 3
C68 C 0.6206(4) -0.2813(4) 0.1382(3) 0.0421(13) Uani 0.780(2) 1 d P D 3
C69 C 0.6899(5) -0.3209(4) 0.0921(3) 0.0483(15) Uani 0.780(2) 1 d P D 3
C70 C 0.7379(5) -0.2620(5) 0.0484(3) 0.0531(16) Uani 0.780(2) 1 d P D 3
C71 C 0.8524(6) -0.2548(4) 0.0412(3) 0.0461(14) Uani 0.780(2) 1 d P D 3
C72 C 0.9136(6) -0.3038(5) 0.0774(3) 0.0513(15) Uani 0.780(2) 1 d P D 3
C73 C 1.0312(4) -0.2510(4) 0.1126(3) 0.0362(11) Uani 0.780(2) 1 d P D 3
C74 C 0.6401(5) -0.3101(5) 0.2049(4) 0.0578(17) Uani 0.780(2) 1 d P D 3
C75 C 0.6406(5) -0.2474(5) 0.2659(4) 0.0583(18) Uani 0.780(2) 1 d P D 3
C76 C 0.7303(6) -0.2328(4) 0.3324(4) 0.0540(17) Uani 0.780(2) 1 d P D 3
C77 C 1.0801(5) -0.1529(5) 0.1101(3) 0.0495(15) Uani 0.780(2) 1 d P D 3
C78 C 0.9167(7) -0.2359(6) 0.3602(3) 0.062(2) Uani 0.780(2) 1 d P D 3
C79 C 0.8017(7) -0.2880(5) 0.3251(4) 0.0596(19) Uani 0.780(2) 1 d P D 3
C80 C 0.9866(6) -0.2722(5) 0.3161(3) 0.0527(16) Uani 0.780(2) 1 d P D 3
C81 C 1.0811(5) -0.2131(5) 0.3077(3) 0.0506(15) Uani 0.780(2) 1 d P D 3
C82 C 1.1169(4) -0.2119(4) 0.2403(3) 0.0410(12) Uani 0.780(2) 1 d P D 3
C83 C 1.0498(4) -0.2811(4) 0.1792(3) 0.0376(11) Uani 0.780(2) 1 d P D 3
C84 C 0.9181(6) -0.3460(4) 0.2517(3) 0.0514(15) Uani 0.780(2) 1 d P D 3
C85 C 0.9489(4) -0.3497(3) 0.1858(3) 0.0330(10) Uani 0.780(2) 1 d P D 3
C86 C 0.8043(7) -0.3542(4) 0.2595(4) 0.066(2) Uani 0.780(2) 1 d P D 3
C87 C 0.8649(5) -0.3646(3) 0.1230(3) 0.0394(12) Uani 0.780(2) 1 d P D 3
C88 C 0.7545(5) -0.3722(4) 0.1299(4) 0.0526(16) Uani 0.780(2) 1 d P D 3
C89 C 0.7262(5) -0.3689(4) 0.1974(4) 0.0581(18) Uani 0.780(2) 1 d P D 3
C130 C 0.8196(5) 0.1340(3) 0.2611(3) 0.019 Uiso 0.220(2) 1 d PG D 4
C131 C 0.7205(4) 0.0486(4) 0.2146(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C132 C 0.8562(5) 0.1042(3) 0.3291(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C133 C 0.9050(5) 0.1340(3) 0.2128(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C134 C 0.6569(4) -0.0314(4) 0.2408(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C135 C 0.6948(4) -0.0321(4) 0.3113(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C136 C 0.7968(4) 0.0268(4) 0.3538(2) 0.030 Uiso 0.220(2) 1 d PG D 4
C137 C 0.9708(4) 0.1075(3) 0.3492(2) 0.030 Uiso 0.220(2) 1 d PG D 4
C138 C 1.0445(4) 0.1286(3) 0.3096(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C139 C 1.0113(4) 0.1356(3) 0.2343(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C140 C 0.8509(5) 0.0722(4) 0.1396(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C141 C 0.7391(4) 0.0222(4) 0.1417(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C142 C 0.6062(3) -0.1280(4) 0.1939(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C143 C 0.6090(3) -0.1987(4) 0.2374(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C144 C 0.6655(4) -0.1527(4) 0.3093(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C145 C 0.7286(5) -0.1861(4) 0.3465(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C146 C 0.8670(5) -0.0162(4) 0.3943(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C147 C 0.8405(5) -0.1107(4) 0.3941(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C148 C 1.0515(4) -0.0165(4) 0.3906(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C149 C 0.9728(5) 0.0310(4) 0.3924(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C150 C 1.1337(3) 0.0048(4) 0.3445(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C151 C 1.1291(3) 0.0725(4) 0.3039(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C152 C 1.1449(3) 0.0516(4) 0.2331(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C153 C 1.0741(4) 0.0882(4) 0.1911(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C154 C 1.0235(5) 0.0322(4) 0.1182(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C155 C 0.9099(5) 0.0300(4) 0.0955(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C156 C 0.8550(5) -0.0719(4) 0.0467(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C157 C 0.7498(5) -0.1174(4) 0.0490(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C158 C 0.6858(4) -0.0761(4) 0.0960(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C159 C 0.6191(3) -0.1541(4) 0.1212(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C160 C 0.7223(5) -0.2306(4) 0.0429(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C161 C 0.6379(4) -0.2477(4) 0.0910(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C162 C 0.6401(4) -0.3160(3) 0.1304(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C163 C 0.6256(4) -0.2955(4) 0.2019(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C164 C 0.6964(4) -0.3358(3) 0.2451(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C165 C 0.7427(5) -0.2770(4) 0.3154(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C166 C 0.9109(5) -0.1732(4) 0.3886(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C167 C 1.0210(5) -0.1270(5) 0.3872(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C168 C 1.1639(3) -0.0436(4) 0.1980(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C169 C 1.1676(3) -0.1153(5) 0.2395(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C170 C 1.1552(3) -0.0876(5) 0.3127(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C171 C 1.0889(4) -0.1693(4) 0.3372(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C172 C 1.0340(5) -0.2671(4) 0.2947(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C173 C 0.9187(5) -0.3188(4) 0.2974(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C174 C 1.1111(4) -0.0906(5) 0.1269(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C175 C 1.0395(5) -0.0574(4) 0.0873(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C176 C 0.9292(5) -0.1290(5) 0.0420(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C177 C 0.8626(5) -0.2736(4) 0.3413(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C178 C 0.8009(5) -0.2764(4) 0.0412(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C179 C 0.9086(5) -0.2266(4) 0.0395(2) 0.050 Uiso 0.220(2) 1 d PG D 4
C180 C 0.7991(5) -0.3525(3) 0.0832(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C181 C 0.7276(5) -0.3710(3) 0.1249(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C182 C 0.7580(5) -0.3811(3) 0.1999(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C183 C 0.8660(5) -0.3757(3) 0.2207(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C184 C 0.9199(5) -0.3436(3) 0.1087(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C185 C 0.9473(5) -0.3576(3) 0.1771(3) 0.030 Uiso 0.220(2) 1 d PG D 4
C186 C 0.9773(5) -0.2704(4) 0.0800(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C187 C 1.0480(5) -0.2931(4) 0.2212(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C188 C 1.1189(4) -0.2123(4) 0.1940(3) 0.050 Uiso 0.220(2) 1 d PG D 4
C189 C 1.0771(4) -0.2130(4) 0.1247(3) 0.050 Uiso 0.220(2) 1 d PG D 4


_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
Cl1C C290 1.6993 . ?
C290 C291 1.3785 . ?
C290 C299 1.4402 . ?
C291 C292 1.4278 . ?
C291 H291 0.9500 . ?
C292 C293 1.3903 . ?
C292 H292 0.9500 . ?
C293 C294 1.4254 . ?
C293 H293 0.9500 . ?
C294 C299 1.4353 . ?
C294 C295 1.4402 . ?
C295 C296 1.3786 . ?
C295 H295 0.9500 . ?
C296 C297 1.4277 . ?
C296 H296 0.9500 . ?
C297 C298 1.3903 . ?
C297 H297 0.9500 . ?
C298 C299 1.4254 . ?
C298 H298 0.9500 . ?
Cl1B C190 1.6992 . ?
C190 C191 1.3785 . ?
C190 C199 1.4402 . ?
C191 C192 1.4278 . ?
C191 H191 0.9500 . ?
C192 C193 1.3903 . ?
C192 H192 0.9500 . ?
C193 C194 1.4254 . ?
C193 H193 0.9500 . ?
C194 C199 1.4353 . ?
C194 C195 1.4402 . ?
C195 C196 1.3786 . ?
C195 H195 0.9500 . ?
C196 C197 1.4277 . ?
C196 H196 0.9500 . ?
C197 C198 1.3904 . ?
C197 H197 0.9500 . ?
C198 C199 1.4254 . ?
C198 H198 0.9500 . ?
Cl1A C90 1.6993 . ?
C90 C91 1.3785 . ?
C90 C99 1.4402 . ?
C91 C92 1.4277 . ?
C91 H91 0.9500 . ?
C92 C93 1.3903 . ?
C92 H92 0.9500 . ?
C93 C94 1.4254 . ?
C93 H93 0.9500 . ?
C94 C99 1.4353 . ?
C94 C95 1.4402 . ?
C95 C96 1.3785 . ?
C95 H95 0.9500 . ?
C96 C97 1.4277 . ?
C96 H96 0.9500 . ?
C97 C98 1.3903 . ?
C97 H97 0.9500 . ?
C98 C99 1.4254 . ?
C98 H98 0.9500 . ?
Cl2A C100 1.696(5) . ?
C100 C101 1.3786 . ?
C100 C109 1.4403 . ?
C101 C102 1.4277 . ?
C101 H101 0.9500 . ?
C102 C103 1.3903 . ?
C102 H102 0.9500 . ?
C103 C104 1.4253 . ?
C103 H103 0.9500 . ?
C104 C109 1.4354 . ?
C104 C105 1.4403 . ?
C105 C106 1.3785 . ?
C105 H105 0.9500 . ?
C106 C107 1.4276 . ?
C106 H106 0.9500 . ?
C107 C108 1.3904 . ?
C107 H107 0.9500 . ?
C108 C109 1.4253 . ?
C108 H108 0.9500 . ?
Cl2B C200 1.715(6) . ?
C200 C201 1.3785 . ?
C200 C209 1.4403 . ?
C201 C202 1.4278 . ?
C201 H201 0.9500 . ?
C202 C203 1.3903 . ?
C202 H202 0.9500 . ?
C203 C204 1.4254 . ?
C203 H203 0.9500 . ?
C204 C209 1.4354 . ?
C204 C205 1.4403 . ?
C205 C206 1.3785 . ?
C205 H205 0.9500 . ?
C206 C207 1.4277 . ?
C206 H206 0.9500 . ?
C207 C208 1.3904 . ?
C207 H207 0.9500 . ?
C208 C209 1.4253 . ?
C208 H208 0.9500 . ?
N1 C3 1.354(4) . ?
N1 C5 1.374(4) . ?
N1 C18 1.453(4) . ?
N2 C3 1.348(4) . ?
N2 C4 1.388(4) . ?
N2 C6 1.457(4) . ?
C3 C30 1.495(5) . ?
C3 C130 1.611(5) . ?
C4 C5 1.337(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.400(4) . ?
C6 C11 1.400(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.521(4) . ?
C8 C9 1.378(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.509(5) . ?
C12 C14 1.529(5) . ?
C12 C13 1.529(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.526(5) . ?
C15 C16 1.528(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.396(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.395(5) . ?
C19 C24 1.517(5) . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.505(5) . ?
C24 C25 1.520(6) . ?
C24 C26 1.532(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.531(5) . ?
C27 C29 1.532(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.532(6) . ?
C30 C33 1.544(6) . ?
C30 C31 1.555(5) . ?
C31 C34 1.359(7) . ?
C31 C41 1.474(7) . ?
C32 C36 1.415(8) . ?
C32 C37 1.411(7) . ?
C33 C39 1.377(6) . ?
C33 C40 1.434(6) . ?
C34 C35 1.418(9) . ?
C34 C42 1.448(8) . ?
C35 C36 1.434(9) . ?
C35 C44 1.497(9) . ?
C36 C46 1.442(8) . ?
C37 C38 1.359(8) . ?
C37 C49 1.449(8) . ?
C38 C39 1.442(7) . ?
C38 C51 1.486(8) . ?
C39 C53 1.453(7) . ?
C40 C55 1.383(6) . ?
C40 C41 1.460(6) . ?
C41 C58 1.395(7) . ?
C42 C59 1.394(9) . ?
C42 C43 1.473(8) . ?
C43 C63 1.390(8) . ?
C43 C44 1.435(9) . ?
C44 C45 1.329(9) . ?
C45 C65 1.414(9) . ?
C45 C47 1.539(10) . ?
C46 C47 1.336(8) . ?
C46 C49 1.414(10) . ?
C47 C66 1.421(8) . ?
C48 C49 1.359(9) . ?
C48 C50 1.451(9) . ?
C48 C67 1.510(9) . ?
C50 C51 1.361(9) . ?
C50 C70 1.452(9) . ?
C51 C52 1.418(8) . ?
C52 C68 1.385(7) . ?
C52 C53 1.433(8) . ?
C53 C54 1.378(9) . ?
C54 C75 1.418(8) . ?
C54 C55 1.424(9) . ?
C55 C56 1.455(8) . ?
C56 C57 1.390(9) . ?
C56 C76 1.410(8) . ?
C57 C58 1.400(8) . ?
C57 C60 1.534(9) . ?
C58 C59 1.438(8) . ?
C59 C61 1.449(9) . ?
C60 C78 1.340(10) . ?
C60 C61 1.459(10) . ?
C61 C62 1.363(9) . ?
C62 C63 1.422(9) . ?
C62 C81 1.529(9) . ?
C63 C64 1.448(8) . ?
C64 C65 1.400(9) . ?
C64 C82 1.443(8) . ?
C65 C77 1.463(9) . ?
C66 C67 1.403(9) . ?
C66 C77 1.435(8) . ?
C67 C71 1.431(8) . ?
C68 C74 1.445(9) . ?
C68 C69 1.458(8) . ?
C69 C70 1.402(9) . ?
C69 C88 1.444(9) . ?
C70 C71 1.457(9) . ?
C71 C72 1.378(8) . ?
C72 C87 1.451(9) . ?
C72 C73 1.484(8) . ?
C73 C77 1.380(8) . ?
C73 C83 1.454(8) . ?
C74 C75 1.318(10) . ?
C74 C89 1.529(10) . ?
C75 C76 1.544(11) . ?
C76 C79 1.333(9) . ?
C78 C80 1.422(9) . ?
C78 C79 1.456(11) . ?
C79 C86 1.421(9) . ?
C80 C81 1.330(10) . ?
C80 C84 1.453(9) . ?
C81 C82 1.444(8) . ?
C82 C83 1.382(7) . ?
C83 C85 1.438(7) . ?
C84 C85 1.384(8) . ?
C84 C86 1.448(10) . ?
C85 C87 1.449(7) . ?
C86 C89 1.397(11) . ?
C87 C88 1.403(8) . ?
C88 C89 1.401(10) . ?
C130 C132 1.5184 . ?
C130 C133 1.5240 . ?
C130 C131 1.5250 . ?
C131 C134 1.4425 . ?
C131 C141 1.4532 . ?
C132 C136 1.3771 . ?
C132 C137 1.4390 . ?
C133 C139 1.3495 . ?
C133 C140 1.4733 . ?
C134 C135 1.3920 . ?
C134 C142 1.4065 . ?
C135 C136 1.3908 . ?
C135 C144 1.6359 . ?
C136 C146 1.4354 . ?
C137 C138 1.3065 . ?
C137 C149 1.5016 . ?
C138 C151 1.4830 . ?
C138 C139 1.4984 . ?
C139 C153 1.4096 . ?
C140 C155 1.3489 . ?
C140 C141 1.4276 . ?
C141 C158 1.4182 . ?
C142 C159 1.4235 . ?
C142 C143 1.4400 . ?
C143 C144 1.4153 . ?
C143 C163 1.4688 . ?
C144 C145 1.2499 . ?
C145 C165 1.3578 . ?
C145 C147 1.5755 . ?
C146 C147 1.2878 . ?
C146 C149 1.3510 . ?
C147 C166 1.3977 . ?
C148 C149 1.3303 . ?
C148 C150 1.4789 . ?
C148 C167 1.4917 . ?
C150 C151 1.3666 . ?
C150 C170 1.4244 . ?
C151 C152 1.3959 . ?
C152 C153 1.3970 . ?
C152 C168 1.4614 . ?
C153 C154 1.4406 . ?
C154 C175 1.3537 . ?
C154 C155 1.4389 . ?
C155 C156 1.4802 . ?
C156 C157 1.3397 . ?
C156 C176 1.3798 . ?
C157 C158 1.4272 . ?
C157 C160 1.5191 . ?
C158 C159 1.4276 . ?
C159 C161 1.4146 . ?
C160 C178 1.3134 . ?
C160 C161 1.5195 . ?
C161 C162 1.3541 . ?
C162 C163 1.4042 . ?
C162 C181 1.5038 . ?
C163 C164 1.4445 . ?
C164 C165 1.4008 . ?
C164 C182 1.4067 . ?
C165 C177 1.5214 . ?
C166 C167 1.3925 . ?
C166 C177 1.4434 . ?
C167 C171 1.5070 . ?
C168 C174 1.3935 . ?
C168 C169 1.4239 . ?
C169 C188 1.3964 . ?
C169 C170 1.4343 . ?
C170 C171 1.4538 . ?
C171 C172 1.3956 . ?
C172 C187 1.4441 . ?
C172 C173 1.4758 . ?
C173 C177 1.3401 . ?
C173 C183 1.5070 . ?
C174 C175 1.3454 . ?
C174 C189 1.6573 . ?
C175 C176 1.5287 . ?
C176 C179 1.3225 . ?
C178 C179 1.3794 . ?
C178 C180 1.4764 . ?
C179 C186 1.4306 . ?
C180 C181 1.3088 . ?
C180 C184 1.5112 . ?
C181 C182 1.5029 . ?
C182 C183 1.3532 . ?
C183 C185 1.4282 . ?
C184 C186 1.3714 . ?
C184 C185 1.3968 . ?
C185 C187 1.4105 . ?
C186 C189 1.3816 . ?
C187 C188 1.5031 . ?
C188 C189 1.3777 . ?

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
C291 C290 C299 120.2 . . ?
C291 C290 Cl1C 121.7 . . ?
C299 C290 Cl1C 118.1 . . ?
C290 C291 C292 120.2 . . ?
C290 C291 H291 119.9 . . ?
C292 C291 H291 119.9 . . ?
C293 C292 C291 120.9 . . ?
C293 C292 H292 119.6 . . ?
C291 C292 H292 119.6 . . ?
C292 C293 C294 120.2 . . ?
C292 C293 H293 119.9 . . ?
C294 C293 H293 119.9 . . ?
C293 C294 C299 119.0 . . ?
C293 C294 C295 121.5 . . ?
C299 C294 C295 119.5 . . ?
C296 C295 C294 120.2 . . ?
C296 C295 H295 119.9 . . ?
C294 C295 H295 119.9 . . ?
C295 C296 C297 120.2 . . ?
C295 C296 H296 119.9 . . ?
C297 C296 H296 119.9 . . ?
C298 C297 C296 120.9 . . ?
C298 C297 H297 119.6 . . ?
C296 C297 H297 119.6 . . ?
C297 C298 C299 120.2 . . ?
C297 C298 H298 119.9 . . ?
C299 C298 H298 119.9 . . ?
C298 C299 C294 119.0 . . ?
C298 C299 C290 121.5 . . ?
C294 C299 C290 119.5 . . ?
C191 C190 C199 120.2 . . ?
C191 C190 Cl1B 121.7 . . ?
C199 C190 Cl1B 118.1 . . ?
C190 C191 C192 120.2 . . ?
C190 C191 H191 119.9 . . ?
C192 C191 H191 119.9 . . ?
C193 C192 C191 120.9 . . ?
C193 C192 H192 119.6 . . ?
C191 C192 H192 119.6 . . ?
C192 C193 C194 120.2 . . ?
C192 C193 H193 119.9 . . ?
C194 C193 H193 119.9 . . ?
C193 C194 C199 119.0 . . ?
C193 C194 C195 121.5 . . ?
C199 C194 C195 119.5 . . ?
C196 C195 C194 120.2 . . ?
C196 C195 H195 119.9 . . ?
C194 C195 H195 119.9 . . ?
C195 C196 C197 120.2 . . ?
C195 C196 H196 119.9 . . ?
C197 C196 H196 119.9 . . ?
C198 C197 C196 120.9 . . ?
C198 C197 H197 119.6 . . ?
C196 C197 H197 119.6 . . ?
C197 C198 C199 120.2 . . ?
C197 C198 H198 119.9 . . ?
C199 C198 H198 119.9 . . ?
C198 C199 C194 119.0 . . ?
C198 C199 C190 121.5 . . ?
C194 C199 C190 119.5 . . ?
C91 C90 C99 120.2 . . ?
C91 C90 Cl1A 121.7 . . ?
C99 C90 Cl1A 118.1 . . ?
C90 C91 C92 120.2 . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C93 C92 C91 120.9 . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C92 C93 C94 120.2 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C93 C94 C99 119.0 . . ?
C93 C94 C95 121.6 . . ?
C99 C94 C95 119.5 . . ?
C96 C95 C94 120.2 . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C95 C96 C97 120.2 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 120.9 . . ?
C98 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?
C97 C98 C99 120.2 . . ?
C97 C98 H98 119.9 . . ?
C99 C98 H98 119.9 . . ?
C98 C99 C94 119.0 . . ?
C98 C99 C90 121.5 . . ?
C94 C99 C90 119.5 . . ?
C101 C100 C109 120.2 . . ?
C101 C100 Cl2A 119.7(3) . . ?
C109 C100 Cl2A 120.0(3) . . ?
C100 C101 C102 120.2 . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C103 C102 C101 120.9 . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C102 C103 C104 120.2 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C109 119.0 . . ?
C103 C104 C105 121.5 . . ?
C109 C104 C105 119.5 . . ?
C106 C105 C104 120.2 . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C105 C106 C107 120.2 . . ?
C105 C106 H106 119.9 . . ?
C107 C106 H106 119.9 . . ?
C108 C107 C106 120.9 . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 120.2 . . ?
C107 C108 H108 119.9 . . ?
C109 C108 H108 119.9 . . ?
C108 C109 C104 119.0 . . ?
C108 C109 C100 121.6 . . ?
C104 C109 C100 119.5 . . ?
C201 C200 C209 120.2 . . ?
C201 C200 Cl2B 122.7(3) . . ?
C209 C200 Cl2B 117.0(3) . . ?
C200 C201 C202 120.2 . . ?
C200 C201 H201 119.9 . . ?
C202 C201 H201 119.9 . . ?
C203 C202 C201 120.9 . . ?
C203 C202 H202 119.6 . . ?
C201 C202 H202 119.6 . . ?
C202 C203 C204 120.2 . . ?
C202 C203 H203 119.9 . . ?
C204 C203 H203 119.9 . . ?
C203 C204 C209 119.0 . . ?
C203 C204 C205 121.5 . . ?
C209 C204 C205 119.5 . . ?
C206 C205 C204 120.2 . . ?
C206 C205 H205 119.9 . . ?
C204 C205 H205 119.9 . . ?
C205 C206 C207 120.2 . . ?
C205 C206 H206 119.9 . . ?
C207 C206 H206 119.9 . . ?
C208 C207 C206 120.9 . . ?
C208 C207 H207 119.6 . . ?
C206 C207 H207 119.6 . . ?
C207 C208 C209 120.2 . . ?
C207 C208 H208 119.9 . . ?
C209 C208 H208 119.9 . . ?
C208 C209 C204 119.0 . . ?
C208 C209 C200 121.6 . . ?
C204 C209 C200 119.5 . . ?
C3 N1 C5 109.6(3) . . ?
C3 N1 C18 127.8(3) . . ?
C5 N1 C18 121.9(3) . . ?
C3 N2 C4 109.6(3) . . ?
C3 N2 C6 129.2(3) . . ?
C4 N2 C6 120.5(2) . . ?
N2 C3 N1 106.2(3) . . ?
N2 C3 C30 127.8(3) . . ?
N1 C3 C30 125.9(3) . . ?
N2 C3 C130 126.2(3) . . ?
N1 C3 C130 127.7(3) . . ?
C5 C4 N2 107.0(3) . . ?
C5 C4 H4 126.5 . . ?
N2 C4 H4 126.5 . . ?
C4 C5 N1 107.7(3) . . ?
C4 C5 H5 126.1 . . ?
N1 C5 H5 126.1 . . ?
C7 C6 C11 124.5(3) . . ?
C7 C6 N2 116.9(3) . . ?
C11 C6 N2 118.5(3) . . ?
C8 C7 C6 116.4(3) . . ?
C8 C7 C12 120.5(3) . . ?
C6 C7 C12 123.1(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 115.8(3) . . ?
C10 C11 C15 121.1(3) . . ?
C6 C11 C15 123.0(3) . . ?
C7 C12 C14 112.5(3) . . ?
C7 C12 C13 112.3(3) . . ?
C14 C12 C13 109.8(3) . . ?
C7 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 111.6(3) . . ?
C11 C15 C16 112.3(3) . . ?
C17 C15 C16 109.4(3) . . ?
C11 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 124.1(3) . . ?
C23 C18 N1 118.8(3) . . ?
C19 C18 N1 117.0(3) . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 C24 120.5(3) . . ?
C18 C19 C24 122.9(3) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 116.2(3) . . ?
C18 C23 C27 122.5(3) . . ?
C22 C23 C27 121.1(3) . . ?
C19 C24 C25 113.6(3) . . ?
C19 C24 C26 110.1(3) . . ?
C25 C24 C26 109.7(3) . . ?
C19 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 113.5(3) . . ?
C23 C27 C29 110.2(3) . . ?
C28 C27 C29 109.8(3) . . ?
C23 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C30 C32 112.6(3) . . ?
C3 C30 C33 112.8(3) . . ?
C32 C30 C33 109.6(3) . . ?
C3 C30 C31 112.4(3) . . ?
C32 C30 C31 108.7(3) . . ?
C33 C30 C31 100.0(3) . . ?
C34 C31 C41 118.1(4) . . ?
C34 C31 C30 124.5(5) . . ?
C41 C31 C30 109.2(4) . . ?
C36 C32 C37 105.3(4) . . ?
C36 C32 C30 122.2(4) . . ?
C37 C32 C30 123.0(4) . . ?
C39 C33 C40 118.8(4) . . ?
C39 C33 C30 121.4(4) . . ?
C40 C33 C30 111.7(3) . . ?
C31 C34 C35 121.2(5) . . ?
C31 C34 C42 121.1(6) . . ?
C35 C34 C42 108.8(5) . . ?
C34 C35 C36 119.0(5) . . ?
C34 C35 C44 108.0(5) . . ?
C36 C35 C44 116.7(5) . . ?
C32 C36 C35 121.2(5) . . ?
C32 C36 C46 110.7(6) . . ?
C35 C36 C46 119.5(5) . . ?
C38 C37 C32 120.8(5) . . ?
C38 C37 C49 120.7(5) . . ?
C32 C37 C49 110.2(5) . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 C51 118.9(5) . . ?
C39 C38 C51 105.3(5) . . ?
C33 C39 C38 121.5(4) . . ?
C33 C39 C53 119.1(5) . . ?
C38 C39 C53 109.8(4) . . ?
C55 C40 C33 121.5(4) . . ?
C55 C40 C41 120.4(4) . . ?
C33 C40 C41 108.1(4) . . ?
C58 C41 C40 120.9(5) . . ?
C58 C41 C31 120.6(5) . . ?
C40 C41 C31 108.5(4) . . ?
C59 C42 C34 121.3(5) . . ?
C59 C42 C43 119.8(5) . . ?
C34 C42 C43 108.0(5) . . ?
C63 C43 C44 122.9(5) . . ?
C63 C43 C42 117.1(6) . . ?
C44 C43 C42 107.8(5) . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 C35 123.0(6) . . ?
C43 C44 C35 107.3(5) . . ?
C44 C45 C65 120.2(7) . . ?
C44 C45 C47 118.7(5) . . ?
C65 C45 C47 108.5(6) . . ?
C47 C46 C49 118.7(5) . . ?
C47 C46 C36 123.4(7) . . ?
C49 C46 C36 106.5(5) . . ?
C46 C47 C66 124.4(6) . . ?
C46 C47 C45 118.7(5) . . ?
C66 C47 C45 104.2(5) . . ?
C49 C48 C50 120.1(6) . . ?
C49 C48 C67 119.3(6) . . ?
C50 C48 C67 107.8(5) . . ?
C48 C49 C46 121.9(6) . . ?
C48 C49 C37 120.2(6) . . ?
C46 C49 C37 107.0(5) . . ?
C51 C50 C48 120.2(5) . . ?
C51 C50 C70 118.7(6) . . ?
C48 C50 C70 108.1(5) . . ?
C50 C51 C52 121.2(5) . . ?
C50 C51 C38 119.7(5) . . ?
C52 C51 C38 108.6(5) . . ?
C68 C52 C51 121.5(5) . . ?
C68 C52 C53 117.3(5) . . ?
C51 C52 C53 109.4(4) . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 C39 121.8(5) . . ?
C52 C53 C39 107.0(5) . . ?
C53 C54 C75 120.5(6) . . ?
C53 C54 C55 118.5(4) . . ?
C75 C54 C55 108.9(6) . . ?
C40 C55 C54 120.1(5) . . ?
C40 C55 C56 118.9(5) . . ?
C54 C55 C56 108.7(5) . . ?
C57 C56 C76 120.0(6) . . ?
C57 C56 C55 118.0(5) . . ?
C76 C56 C55 109.7(6) . . ?
C58 C57 C56 124.8(5) . . ?
C58 C57 C60 107.9(5) . . ?
C56 C57 C60 115.2(5) . . ?
C57 C58 C41 116.9(5) . . ?
C57 C58 C59 110.2(5) . . ?
C41 C58 C59 120.4(5) . . ?
C42 C59 C58 118.3(5) . . ?
C42 C59 C61 120.8(5) . . ?
C58 C59 C61 108.0(6) . . ?
C78 C60 C61 121.8(6) . . ?
C78 C60 C57 120.4(6) . . ?
C61 C60 C57 104.6(6) . . ?
C62 C61 C60 119.9(6) . . ?
C62 C61 C59 119.0(6) . . ?
C60 C61 C59 109.3(6) . . ?
C61 C62 C63 121.0(6) . . ?
C61 C62 C81 117.5(6) . . ?
C63 C62 C81 108.8(5) . . ?
C43 C63 C62 122.4(5) . . ?
C43 C63 C64 117.4(6) . . ?
C62 C63 C64 108.9(5) . . ?
C65 C64 C82 121.5(5) . . ?
C65 C64 C63 117.7(5) . . ?
C82 C64 C63 107.2(5) . . ?
C64 C65 C45 122.6(6) . . ?
C64 C65 C77 118.0(5) . . ?
C45 C65 C77 108.2(6) . . ?
C67 C66 C47 118.5(5) . . ?
C67 C66 C77 117.7(5) . . ?
C47 C66 C77 111.6(6) . . ?
C66 C67 C71 124.3(6) . . ?
C66 C67 C48 117.1(5) . . ?
C71 C67 C48 106.1(6) . . ?
C52 C68 C74 121.3(5) . . ?
C52 C68 C69 119.0(5) . . ?
C74 C68 C69 107.7(5) . . ?
C70 C69 C88 119.9(6) . . ?
C70 C69 C68 118.2(5) . . ?
C88 C69 C68 109.3(6) . . ?
C69 C70 C71 119.0(6) . . ?
C69 C70 C50 121.3(6) . . ?
C71 C70 C50 107.9(6) . . ?
C72 C71 C67 117.4(6) . . ?
C72 C71 C70 120.9(6) . . ?
C67 C71 C70 110.1(5) . . ?
C71 C72 C87 120.5(6) . . ?
C71 C72 C73 119.8(6) . . ?
C87 C72 C73 107.7(5) . . ?
C77 C73 C83 120.1(5) . . ?
C77 C73 C72 120.9(5) . . ?
C83 C73 C72 106.6(5) . . ?
C75 C74 C68 119.8(6) . . ?
C75 C74 C89 122.0(7) . . ?
C68 C74 C89 106.0(6) . . ?
C74 C75 C54 120.8(7) . . ?
C74 C75 C76 119.3(6) . . ?
C54 C75 C76 107.3(6) . . ?
C79 C76 C56 126.1(7) . . ?
C79 C76 C75 117.4(6) . . ?
C56 C76 C75 105.3(5) . . ?
C73 C77 C66 119.9(6) . . ?
C73 C77 C65 120.6(5) . . ?
C66 C77 C65 107.5(5) . . ?
C60 C78 C80 118.9(7) . . ?
C60 C78 C79 122.3(6) . . ?
C80 C78 C79 108.3(6) . . ?
C76 C79 C86 124.2(8) . . ?
C76 C79 C78 115.9(6) . . ?
C86 C79 C78 106.7(6) . . ?
C81 C80 C78 123.2(6) . . ?
C81 C80 C84 116.0(6) . . ?
C78 C80 C84 109.1(7) . . ?
C80 C81 C82 125.8(6) . . ?
C80 C81 C62 118.6(5) . . ?
C82 C81 C62 103.5(6) . . ?
C83 C82 C64 119.5(5) . . ?
C83 C82 C81 117.5(5) . . ?
C64 C82 C81 111.4(5) . . ?
C82 C83 C85 118.9(5) . . ?
C82 C83 C73 120.3(5) . . ?
C85 C83 C73 109.2(4) . . ?
C85 C84 C86 121.3(6) . . ?
C85 C84 C80 120.8(6) . . ?
C86 C84 C80 105.7(6) . . ?
C84 C85 C83 120.9(5) . . ?
C84 C85 C87 119.1(5) . . ?
C83 C85 C87 108.3(5) . . ?
C89 C86 C79 120.8(7) . . ?
C89 C86 C84 117.5(6) . . ?
C79 C86 C84 110.2(7) . . ?
C88 C87 C85 120.1(5) . . ?
C88 C87 C72 118.8(5) . . ?
C85 C87 C72 108.3(5) . . ?
C87 C88 C89 119.2(6) . . ?
C87 C88 C69 120.9(6) . . ?
C89 C88 C69 108.7(6) . . ?
C86 C89 C88 122.8(6) . . ?
C86 C89 C74 116.3(7) . . ?
C88 C89 C74 108.2(6) . . ?
C132 C130 C133 111.3 . . ?
C132 C130 C131 108.4 . . ?
C133 C130 C131 101.3 . . ?
C132 C130 C3 114.1(3) . . ?
C133 C130 C3 110.1(3) . . ?
C131 C130 C3 110.9(3) . . ?
C134 C131 C141 117.6 . . ?
C134 C131 C130 123.6 . . ?
C141 C131 C130 109.6 . . ?
C136 C132 C137 105.3 . . ?
C136 C132 C130 126.4 . . ?
C137 C132 C130 119.0 . . ?
C139 C133 C140 115.8 . . ?
C139 C133 C130 124.7 . . ?
C140 C133 C130 110.1 . . ?
C135 C134 C142 114.7 . . ?
C135 C134 C131 116.5 . . ?
C142 C134 C131 119.7 . . ?
C136 C135 C134 125.4 . . ?
C136 C135 C144 114.6 . . ?
C134 C135 C144 103.9 . . ?
C132 C136 C135 116.9 . . ?
C132 C136 C146 112.6 . . ?
C135 C136 C146 121.5 . . ?
C138 C137 C132 123.4 . . ?
C138 C137 C149 121.5 . . ?
C132 C137 C149 106.7 . . ?
C137 C138 C151 119.6 . . ?
C137 C138 C139 121.3 . . ?
C151 C138 C139 103.4 . . ?
C133 C139 C153 125.2 . . ?
C133 C139 C138 117.2 . . ?
C153 C139 C138 108.1 . . ?
C155 C140 C141 122.8 . . ?
C155 C140 C133 120.6 . . ?
C141 C140 C133 107.5 . . ?
C158 C141 C140 119.8 . . ?
C158 C141 C131 120.5 . . ?
C140 C141 C131 109.6 . . ?
C134 C142 C159 123.3 . . ?
C134 C142 C143 105.4 . . ?
C159 C142 C143 120.0 . . ?
C144 C143 C142 113.9 . . ?
C144 C143 C163 117.6 . . ?
C142 C143 C163 115.8 . . ?
C145 C144 C143 126.7 . . ?
C145 C144 C135 121.3 . . ?
C143 C144 C135 101.9 . . ?
C144 C145 C165 116.8 . . ?
C144 C145 C147 119.0 . . ?
C165 C145 C147 111.4 . . ?
C147 C146 C149 119.1 . . ?
C147 C146 C136 123.0 . . ?
C149 C146 C136 106.9 . . ?
C146 C147 C166 126.0 . . ?
C146 C147 C145 120.5 . . ?
C166 C147 C145 100.8 . . ?
C149 C148 C150 119.4 . . ?
C149 C148 C167 119.0 . . ?
C150 C148 C167 108.7 . . ?
C148 C149 C146 122.5 . . ?
C148 C149 C137 119.6 . . ?
C146 C149 C137 108.3 . . ?
C151 C150 C170 118.2 . . ?
C151 C150 C148 120.5 . . ?
C170 C150 C148 108.7 . . ?
C150 C151 C152 121.0 . . ?
C150 C151 C138 119.2 . . ?
C152 C151 C138 109.1 . . ?
C151 C152 C153 109.7 . . ?
C151 C152 C168 122.5 . . ?
C153 C152 C168 115.8 . . ?
C152 C153 C139 109.6 . . ?
C152 C153 C154 120.3 . . ?
C139 C153 C154 119.2 . . ?
C175 C154 C155 109.9 . . ?
C175 C154 C153 123.0 . . ?
C155 C154 C153 115.6 . . ?
C140 C155 C154 123.4 . . ?
C140 C155 C156 118.2 . . ?
C154 C155 C156 105.9 . . ?
C157 C156 C176 118.6 . . ?
C157 C156 C155 118.2 . . ?
C176 C156 C155 110.1 . . ?
C156 C157 C158 125.1 . . ?
C156 C157 C160 115.6 . . ?
C158 C157 C160 108.0 . . ?
C141 C158 C157 115.9 . . ?
C141 C158 C159 121.6 . . ?
C157 C158 C159 110.3 . . ?
C161 C159 C142 121.2 . . ?
C161 C159 C158 109.1 . . ?
C142 C159 C158 117.0 . . ?
C178 C160 C157 120.3 . . ?
C178 C160 C161 122.0 . . ?
C157 C160 C161 103.5 . . ?
C162 C161 C159 120.1 . . ?
C162 C161 C160 119.0 . . ?
C159 C161 C160 109.2 . . ?
C161 C162 C163 121.3 . . ?
C161 C162 C181 118.0 . . ?
C163 C162 C181 108.3 . . ?
C162 C163 C164 110.8 . . ?
C162 C163 C143 121.6 . . ?
C164 C163 C143 116.0 . . ?
C165 C164 C182 123.0 . . ?
C165 C164 C163 116.2 . . ?
C182 C164 C163 107.2 . . ?
C145 C165 C164 126.7 . . ?
C145 C165 C177 108.0 . . ?
C164 C165 C177 114.4 . . ?
C167 C166 C147 116.5 . . ?
C167 C166 C177 115.7 . . ?
C147 C166 C177 115.5 . . ?
C166 C167 C148 116.8 . . ?
C166 C167 C171 125.7 . . ?
C148 C167 C171 104.4 . . ?
C174 C168 C169 111.9 . . ?
C174 C168 C152 118.8 . . ?
C169 C168 C152 117.1 . . ?
C188 C169 C168 107.9 . . ?
C188 C169 C170 123.4 . . ?
C168 C169 C170 117.8 . . ?
C150 C170 C169 123.4 . . ?
C150 C170 C171 108.9 . . ?
C169 C170 C171 114.8 . . ?
C172 C171 C170 125.5 . . ?
C172 C171 C167 113.2 . . ?
C170 C171 C167 109.2 . . ?
C171 C172 C187 118.5 . . ?
C171 C172 C173 121.7 . . ?
C187 C172 C173 108.1 . . ?
C177 C173 C172 121.0 . . ?
C177 C173 C183 121.7 . . ?
C172 C173 C183 104.7 . . ?
C175 C174 C168 125.4 . . ?
C175 C174 C189 117.9 . . ?
C168 C174 C189 103.4 . . ?
C174 C175 C154 116.6 . . ?
C174 C175 C176 121.8 . . ?
C154 C175 C176 109.1 . . ?
C179 C176 C156 127.0 . . ?
C179 C176 C175 117.8 . . ?
C156 C176 C175 105.0 . . ?
C173 C177 C166 122.5 . . ?
C173 C177 C165 121.1 . . ?
C166 C177 C165 104.1 . . ?
C160 C178 C179 122.3 . . ?
C160 C178 C180 117.4 . . ?
C179 C178 C180 110.7 . . ?
C176 C179 C178 116.0 . . ?
C176 C179 C186 125.3 . . ?
C178 C179 C186 105.5 . . ?
C181 C180 C178 123.0 . . ?
C181 C180 C184 120.1 . . ?
C178 C180 C184 104.7 . . ?
C180 C181 C182 124.1 . . ?
C180 C181 C162 120.4 . . ?
C182 C181 C162 103.3 . . ?
C183 C182 C164 123.6 . . ?
C183 C182 C181 114.6 . . ?
C164 C182 C181 110.4 . . ?
C182 C183 C185 123.8 . . ?
C182 C183 C173 115.9 . . ?
C185 C183 C173 108.5 . . ?
C186 C184 C185 127.3 . . ?
C186 C184 C180 104.7 . . ?
C185 C184 C180 115.9 . . ?
C184 C185 C187 117.3 . . ?
C184 C185 C183 121.5 . . ?
C187 C185 C183 108.9 . . ?
C184 C186 C189 112.2 . . ?
C184 C186 C179 114.3 . . ?
C189 C186 C179 122.1 . . ?
C185 C187 C172 109.8 . . ?
C185 C187 C188 119.5 . . ?
C172 C187 C188 118.0 . . ?
C189 C188 C169 114.1 . . ?
C189 C188 C187 113.5 . . ?
C169 C188 C187 119.7 . . ?
C188 C189 C186 129.7 . . ?
C188 C189 C174 102.6 . . ?
C186 C189 C174 114.9 . . ?

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
C299 C290 C291 C292 0.4 . . . . ?
Cl1C C290 C291 C292 180.0 . . . . ?
C290 C291 C292 C293 0.0 . . . . ?
C291 C292 C293 C294 -0.2 . . . . ?
C292 C293 C294 C299 0.1 . . . . ?
C292 C293 C294 C295 -179.6 . . . . ?
C293 C294 C295 C296 -179.8 . . . . ?
C299 C294 C295 C296 0.6 . . . . ?
C294 C295 C296 C297 -0.4 . . . . ?
C295 C296 C297 C298 0.0 . . . . ?
C296 C297 C298 C299 0.2 . . . . ?
C297 C298 C299 C294 -0.1 . . . . ?
C297 C298 C299 C290 179.6 . . . . ?
C293 C294 C299 C298 180.0 . . . . ?
C295 C294 C299 C298 -0.3 . . . . ?
C293 C294 C299 C290 0.3 . . . . ?
C295 C294 C299 C290 180.0 . . . . ?
C291 C290 C299 C298 179.8 . . . . ?
Cl1C C290 C299 C298 0.2 . . . . ?
C291 C290 C299 C294 -0.6 . . . . ?
Cl1C C290 C299 C294 179.8 . . . . ?
C199 C190 C191 C192 0.4 . . . . ?
Cl1B C190 C191 C192 180.0 . . . . ?
C190 C191 C192 C193 0.0 . . . . ?
C191 C192 C193 C194 -0.2 . . . . ?
C192 C193 C194 C199 0.1 . . . . ?
C192 C193 C194 C195 -179.6 . . . . ?
C193 C194 C195 C196 -179.8 . . . . ?
C199 C194 C195 C196 0.6 . . . . ?
C194 C195 C196 C197 -0.4 . . . . ?
C195 C196 C197 C198 0.0 . . . . ?
C196 C197 C198 C199 0.2 . . . . ?
C197 C198 C199 C194 -0.1 . . . . ?
C197 C198 C199 C190 179.6 . . . . ?
C193 C194 C199 C198 180.0 . . . . ?
C195 C194 C199 C198 -0.3 . . . . ?
C193 C194 C199 C190 0.3 . . . . ?
C195 C194 C199 C190 180.0 . . . . ?
C191 C190 C199 C198 179.8 . . . . ?
Cl1B C190 C199 C198 0.2 . . . . ?
C191 C190 C199 C194 -0.6 . . . . ?
Cl1B C190 C199 C194 179.8 . . . . ?
C99 C90 C91 C92 0.4 . . . . ?
Cl1A C90 C91 C92 180.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 -0.2 . . . . ?
C92 C93 C94 C99 0.1 . . . . ?
C92 C93 C94 C95 -179.6 . . . . ?
C93 C94 C95 C96 -179.8 . . . . ?
C99 C94 C95 C96 0.6 . . . . ?
C94 C95 C96 C97 -0.4 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.2 . . . . ?
C97 C98 C99 C94 -0.1 . . . . ?
C97 C98 C99 C90 179.6 . . . . ?
C93 C94 C99 C98 180.0 . . . . ?
C95 C94 C99 C98 -0.3 . . . . ?
C93 C94 C99 C90 0.3 . . . . ?
C95 C94 C99 C90 180.0 . . . . ?
C91 C90 C99 C98 179.8 . . . . ?
Cl1A C90 C99 C98 0.2 . . . . ?
C91 C90 C99 C94 -0.6 . . . . ?
Cl1A C90 C99 C94 179.8 . . . . ?
C109 C100 C101 C102 0.4 . . . . ?
Cl2A C100 C101 C102 -175.6(4) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 -0.2 . . . . ?
C102 C103 C104 C109 0.1 . . . . ?
C102 C103 C104 C105 -179.6 . . . . ?
C103 C104 C105 C106 -179.8 . . . . ?
C109 C104 C105 C106 0.6 . . . . ?
C104 C105 C106 C107 -0.4 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.2 . . . . ?
C107 C108 C109 C104 0.0 . . . . ?
C107 C108 C109 C100 179.6 . . . . ?
C103 C104 C109 C108 180.0 . . . . ?
C105 C104 C109 C108 -0.3 . . . . ?
C103 C104 C109 C100 0.3 . . . . ?
C105 C104 C109 C100 180.0 . . . . ?
C101 C100 C109 C108 179.8 . . . . ?
Cl2A C100 C109 C108 -4.2(4) . . . . ?
C101 C100 C109 C104 -0.6 . . . . ?
Cl2A C100 C109 C104 175.4(4) . . . . ?
C209 C200 C201 C202 0.4 . . . . ?
Cl2B C200 C201 C202 -179.7(5) . . . . ?
C200 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 -0.2 . . . . ?
C202 C203 C204 C209 0.1 . . . . ?
C202 C203 C204 C205 -179.6 . . . . ?
C203 C204 C205 C206 -179.8 . . . . ?
C209 C204 C205 C206 0.6 . . . . ?
C204 C205 C206 C207 -0.4 . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C209 0.2 . . . . ?
C207 C208 C209 C204 -0.1 . . . . ?
C207 C208 C209 C200 179.6 . . . . ?
C203 C204 C209 C208 180.0 . . . . ?
C205 C204 C209 C208 -0.3 . . . . ?
C203 C204 C209 C200 0.3 . . . . ?
C205 C204 C209 C200 180.0 . . . . ?
C201 C200 C209 C208 179.8 . . . . ?
Cl2B C200 C209 C208 -0.2(4) . . . . ?
C201 C200 C209 C204 -0.6 . . . . ?
Cl2B C200 C209 C204 179.5(4) . . . . ?
C4 N2 C3 N1 -0.4(3) . . . . ?
C6 N2 C3 N1 170.0(3) . . . . ?
C4 N2 C3 C30 175.6(3) . . . . ?
C6 N2 C3 C30 -14.0(5) . . . . ?
C4 N2 C3 C130 177.7(4) . . . . ?
C6 N2 C3 C130 -11.8(5) . . . . ?
C5 N1 C3 N2 0.3(3) . . . . ?
C18 N1 C3 N2 -169.9(3) . . . . ?
C5 N1 C3 C30 -175.9(3) . . . . ?
C18 N1 C3 C30 14.0(5) . . . . ?
C5 N1 C3 C130 -177.9(4) . . . . ?
C18 N1 C3 C130 12.0(5) . . . . ?
C3 N2 C4 C5 0.5(4) . . . . ?
C6 N2 C4 C5 -170.9(3) . . . . ?
N2 C4 C5 N1 -0.3(4) . . . . ?
C3 N1 C5 C4 0.0(4) . . . . ?
C18 N1 C5 C4 170.8(3) . . . . ?
C3 N2 C6 C7 -83.2(4) . . . . ?
C4 N2 C6 C7 86.3(4) . . . . ?
C3 N2 C6 C11 100.0(4) . . . . ?
C4 N2 C6 C11 -90.5(4) . . . . ?
C11 C6 C7 C8 0.5(5) . . . . ?
N2 C6 C7 C8 -176.1(3) . . . . ?
C11 C6 C7 C12 -177.6(3) . . . . ?
N2 C6 C7 C12 5.7(5) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C12 C7 C8 C9 177.3(3) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C6 -0.6(5) . . . . ?
C9 C10 C11 C15 -178.5(3) . . . . ?
C7 C6 C11 C10 0.2(5) . . . . ?
N2 C6 C11 C10 176.8(3) . . . . ?
C7 C6 C11 C15 178.0(3) . . . . ?
N2 C6 C11 C15 -5.4(5) . . . . ?
C8 C7 C12 C14 -32.3(4) . . . . ?
C6 C7 C12 C14 145.7(3) . . . . ?
C8 C7 C12 C13 92.2(4) . . . . ?
C6 C7 C12 C13 -89.7(4) . . . . ?
C10 C11 C15 C17 -95.3(4) . . . . ?
C6 C11 C15 C17 87.0(4) . . . . ?
C10 C11 C15 C16 28.0(4) . . . . ?
C6 C11 C15 C16 -149.7(3) . . . . ?
C3 N1 C18 C23 -102.0(4) . . . . ?
C5 N1 C18 C23 89.0(4) . . . . ?
C3 N1 C18 C19 81.8(4) . . . . ?
C5 N1 C18 C19 -87.2(4) . . . . ?
C23 C18 C19 C20 2.8(5) . . . . ?
N1 C18 C19 C20 178.7(3) . . . . ?
C23 C18 C19 C24 -173.6(3) . . . . ?
N1 C18 C19 C24 2.3(5) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C24 C19 C20 C21 174.7(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 1.3(6) . . . . ?
C19 C18 C23 C22 -1.6(5) . . . . ?
N1 C18 C23 C22 -177.5(3) . . . . ?
C19 C18 C23 C27 174.1(3) . . . . ?
N1 C18 C23 C27 -1.8(5) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C21 C22 C23 C27 -176.3(3) . . . . ?
C20 C19 C24 C25 43.1(5) . . . . ?
C18 C19 C24 C25 -140.6(3) . . . . ?
C20 C19 C24 C26 -80.4(4) . . . . ?
C18 C19 C24 C26 95.8(4) . . . . ?
C18 C23 C27 C28 145.6(3) . . . . ?
C22 C23 C27 C28 -38.8(5) . . . . ?
C18 C23 C27 C29 -90.7(4) . . . . ?
C22 C23 C27 C29 84.8(4) . . . . ?
N2 C3 C30 C32 -113.5(4) . . . . ?
N1 C3 C30 C32 61.8(5) . . . . ?
N2 C3 C30 C33 121.9(4) . . . . ?
N1 C3 C30 C33 -62.8(4) . . . . ?
N2 C3 C30 C31 9.7(5) . . . . ?
N1 C3 C30 C31 -175.0(3) . . . . ?
C3 C30 C31 C34 -107.5(5) . . . . ?
C32 C30 C31 C34 17.8(6) . . . . ?
C33 C30 C31 C34 132.6(4) . . . . ?
C3 C30 C31 C41 104.8(4) . . . . ?
C32 C30 C31 C41 -129.9(4) . . . . ?
C33 C30 C31 C41 -15.1(4) . . . . ?
C3 C30 C32 C36 108.7(4) . . . . ?
C33 C30 C32 C36 -124.9(4) . . . . ?
C31 C30 C32 C36 -16.5(5) . . . . ?
C3 C30 C32 C37 -109.9(4) . . . . ?
C33 C30 C32 C37 16.5(6) . . . . ?
C31 C30 C32 C37 124.8(5) . . . . ?
C3 C30 C33 C39 107.3(4) . . . . ?
C32 C30 C33 C39 -18.9(5) . . . . ?
C31 C30 C33 C39 -133.1(4) . . . . ?
C3 C30 C33 C40 -104.6(4) . . . . ?
C32 C30 C33 C40 129.2(4) . . . . ?
C31 C30 C33 C40 15.1(4) . . . . ?
C41 C31 C34 C35 138.6(5) . . . . ?
C30 C31 C34 C35 -6.4(7) . . . . ?
C41 C31 C34 C42 -5.1(7) . . . . ?
C30 C31 C34 C42 -150.1(5) . . . . ?
C31 C34 C35 C36 -8.1(7) . . . . ?
C42 C34 C35 C36 139.5(5) . . . . ?
C31 C34 C35 C44 -144.3(5) . . . . ?
C42 C34 C35 C44 3.3(5) . . . . ?
C37 C32 C36 C35 -142.3(5) . . . . ?
C30 C32 C36 C35 4.8(7) . . . . ?
C37 C32 C36 C46 5.4(5) . . . . ?
C30 C32 C36 C46 152.5(4) . . . . ?
C34 C35 C36 C32 8.9(7) . . . . ?
C44 C35 C36 C32 141.4(5) . . . . ?
C34 C35 C36 C46 -136.0(5) . . . . ?
C44 C35 C36 C46 -3.6(7) . . . . ?
C36 C32 C37 C38 143.4(5) . . . . ?
C30 C32 C37 C38 -3.4(7) . . . . ?
C36 C32 C37 C49 -5.1(5) . . . . ?
C30 C32 C37 C49 -151.9(4) . . . . ?
C32 C37 C38 C39 -9.4(7) . . . . ?
C49 C37 C38 C39 135.8(5) . . . . ?
C32 C37 C38 C51 -141.8(5) . . . . ?
C49 C37 C38 C51 3.4(7) . . . . ?
C40 C33 C39 C38 -137.1(4) . . . . ?
C30 C33 C39 C38 8.9(6) . . . . ?
C40 C33 C39 C53 5.6(6) . . . . ?
C30 C33 C39 C53 151.5(4) . . . . ?
C37 C38 C39 C33 6.7(7) . . . . ?
C51 C38 C39 C33 144.6(4) . . . . ?
C37 C38 C39 C53 -139.0(5) . . . . ?
C51 C38 C39 C53 -1.1(5) . . . . ?
C39 C33 C40 C55 -6.3(6) . . . . ?
C30 C33 C40 C55 -155.3(4) . . . . ?
C39 C33 C40 C41 139.4(4) . . . . ?
C30 C33 C40 C41 -9.7(5) . . . . ?
C55 C40 C41 C58 -0.1(6) . . . . ?
C33 C40 C41 C58 -146.2(4) . . . . ?
C55 C40 C41 C31 145.4(4) . . . . ?
C33 C40 C41 C31 -0.7(5) . . . . ?
C34 C31 C41 C58 6.3(6) . . . . ?
C30 C31 C41 C58 156.3(4) . . . . ?
C34 C31 C41 C40 -139.4(4) . . . . ?
C30 C31 C41 C40 10.6(5) . . . . ?
C31 C34 C42 C59 1.8(7) . . . . ?
C35 C34 C42 C59 -145.9(5) . . . . ?
C31 C34 C42 C43 145.7(5) . . . . ?
C35 C34 C42 C43 -2.0(5) . . . . ?
C59 C42 C43 C63 0.7(6) . . . . ?
C34 C42 C43 C63 -143.8(5) . . . . ?
C59 C42 C43 C44 144.3(5) . . . . ?
C34 C42 C43 C44 -0.3(5) . . . . ?
C63 C43 C44 C45 -2.5(7) . . . . ?
C42 C43 C44 C45 -143.5(5) . . . . ?
C63 C43 C44 C35 143.2(5) . . . . ?
C42 C43 C44 C35 2.2(5) . . . . ?
C34 C35 C44 C45 140.5(6) . . . . ?
C36 C35 C44 C45 3.2(8) . . . . ?
C34 C35 C44 C43 -3.5(5) . . . . ?
C36 C35 C44 C43 -140.8(5) . . . . ?
C43 C44 C45 C65 1.3(8) . . . . ?
C35 C44 C45 C65 -138.8(6) . . . . ?
C43 C44 C45 C47 138.8(5) . . . . ?
C35 C44 C45 C47 -1.3(8) . . . . ?
C32 C36 C46 C47 -146.1(5) . . . . ?
C35 C36 C46 C47 2.2(7) . . . . ?
C32 C36 C46 C49 -3.6(6) . . . . ?
C35 C36 C46 C49 144.7(5) . . . . ?
C49 C46 C47 C66 -3.0(8) . . . . ?
C36 C46 C47 C66 135.3(6) . . . . ?
C49 C46 C47 C45 -138.4(5) . . . . ?
C36 C46 C47 C45 -0.1(7) . . . . ?
C44 C45 C47 C46 -0.4(8) . . . . ?
C65 C45 C47 C46 141.6(5) . . . . ?
C44 C45 C47 C66 -143.6(5) . . . . ?
C65 C45 C47 C66 -1.6(5) . . . . ?
C50 C48 C49 C46 138.7(5) . . . . ?
C67 C48 C49 C46 1.5(7) . . . . ?
C50 C48 C49 C37 -1.0(8) . . . . ?
C67 C48 C49 C37 -138.1(5) . . . . ?
C47 C46 C49 C48 0.8(8) . . . . ?
C36 C46 C49 C48 -143.8(5) . . . . ?
C47 C46 C49 C37 145.0(5) . . . . ?
C36 C46 C49 C37 0.4(6) . . . . ?
C38 C37 C49 C48 -0.7(7) . . . . ?
C32 C37 C49 C48 147.8(5) . . . . ?
C38 C37 C49 C46 -145.6(5) . . . . ?
C32 C37 C49 C46 2.9(6) . . . . ?
C49 C48 C50 C51 -0.4(8) . . . . ?
C67 C48 C50 C51 141.1(5) . . . . ?
C49 C48 C50 C70 -141.2(5) . . . . ?
C67 C48 C50 C70 0.3(5) . . . . ?
C48 C50 C51 C52 -137.7(5) . . . . ?
C70 C50 C51 C52 -0.9(7) . . . . ?
C48 C50 C51 C38 3.1(7) . . . . ?
C70 C50 C51 C38 139.9(5) . . . . ?
C37 C38 C51 C50 -4.7(7) . . . . ?
C39 C38 C51 C50 -143.4(5) . . . . ?
C37 C38 C51 C52 140.5(5) . . . . ?
C39 C38 C51 C52 1.8(5) . . . . ?
C50 C51 C52 C68 0.9(7) . . . . ?
C38 C51 C52 C68 -143.7(5) . . . . ?
C50 C51 C52 C53 142.7(5) . . . . ?
C38 C51 C52 C53 -1.9(5) . . . . ?
C68 C52 C53 C54 0.0(6) . . . . ?
C51 C52 C53 C54 -143.6(4) . . . . ?
C68 C52 C53 C39 144.7(4) . . . . ?
C51 C52 C53 C39 1.1(5) . . . . ?
C33 C39 C53 C54 -2.6(6) . . . . ?
C38 C39 C53 C54 144.1(5) . . . . ?
C33 C39 C53 C52 -146.6(4) . . . . ?
C38 C39 C53 C52 0.1(5) . . . . ?
C52 C53 C54 C75 1.1(7) . . . . ?
C39 C53 C54 C75 -138.3(5) . . . . ?
C52 C53 C54 C55 139.4(5) . . . . ?
C39 C53 C54 C55 -0.1(7) . . . . ?
C33 C40 C55 C54 3.6(6) . . . . ?
C41 C40 C55 C54 -137.9(5) . . . . ?
C33 C40 C55 C56 141.8(5) . . . . ?
C41 C40 C55 C56 0.2(6) . . . . ?
C53 C54 C55 C40 -0.5(7) . . . . ?
C75 C54 C55 C40 142.2(5) . . . . ?
C53 C54 C55 C56 -142.4(4) . . . . ?
C75 C54 C55 C56 0.3(5) . . . . ?
C40 C55 C56 C57 0.8(7) . . . . ?
C54 C55 C56 C57 143.3(5) . . . . ?
C40 C55 C56 C76 -141.7(5) . . . . ?
C54 C55 C56 C76 0.7(5) . . . . ?
C76 C56 C57 C58 136.5(5) . . . . ?
C55 C56 C57 C58 -2.1(8) . . . . ?
C76 C56 C57 C60 -1.4(6) . . . . ?
C55 C56 C57 C60 -140.0(5) . . . . ?
C56 C57 C58 C41 2.2(7) . . . . ?
C60 C57 C58 C41 142.5(5) . . . . ?
C56 C57 C58 C59 -140.2(5) . . . . ?
C60 C57 C58 C59 0.2(5) . . . . ?
C40 C41 C58 C57 -1.0(7) . . . . ?
C31 C41 C58 C57 -142.4(5) . . . . ?
C40 C41 C58 C59 137.4(5) . . . . ?
C31 C41 C58 C59 -4.0(7) . . . . ?
C34 C42 C59 C58 0.6(7) . . . . ?
C43 C42 C59 C58 -139.2(5) . . . . ?
C34 C42 C59 C61 137.4(5) . . . . ?
C43 C42 C59 C61 -2.4(7) . . . . ?
C57 C58 C59 C42 141.5(5) . . . . ?
C41 C58 C59 C42 0.6(7) . . . . ?
C57 C58 C59 C61 -0.3(5) . . . . ?
C41 C58 C59 C61 -141.2(5) . . . . ?
C58 C57 C60 C78 -141.5(5) . . . . ?
C56 C57 C60 C78 3.1(7) . . . . ?
C58 C57 C60 C61 0.0(5) . . . . ?
C56 C57 C60 C61 144.6(5) . . . . ?
C78 C60 C61 C62 -1.9(8) . . . . ?
C57 C60 C61 C62 -142.8(5) . . . . ?
C78 C60 C61 C59 140.7(6) . . . . ?
C57 C60 C61 C59 -0.2(5) . . . . ?
C42 C59 C61 C62 2.6(7) . . . . ?
C58 C59 C61 C62 143.3(5) . . . . ?
C42 C59 C61 C60 -140.3(5) . . . . ?
C58 C59 C61 C60 0.3(6) . . . . ?
C60 C61 C62 C63 137.9(6) . . . . ?
C59 C61 C62 C63 -1.1(8) . . . . ?
C60 C61 C62 C81 0.4(7) . . . . ?
C59 C61 C62 C81 -138.6(5) . . . . ?
C44 C43 C63 C62 -136.9(5) . . . . ?
C42 C43 C63 C62 0.8(7) . . . . ?
C44 C43 C63 C64 2.6(7) . . . . ?
C42 C43 C63 C64 140.3(5) . . . . ?
C61 C62 C63 C43 -0.6(8) . . . . ?
C81 C62 C63 C43 140.1(5) . . . . ?
C61 C62 C63 C64 -143.1(5) . . . . ?
C81 C62 C63 C64 -2.4(5) . . . . ?
C43 C63 C64 C65 -1.6(6) . . . . ?
C62 C63 C64 C65 142.9(5) . . . . ?
C43 C63 C64 C82 -142.9(5) . . . . ?
C62 C63 C64 C82 1.6(5) . . . . ?
C82 C64 C65 C45 136.2(5) . . . . ?
C63 C64 C65 C45 0.6(7) . . . . ?
C82 C64 C65 C77 -3.4(7) . . . . ?
C63 C64 C65 C77 -138.9(5) . . . . ?
C44 C45 C65 C64 -0.5(8) . . . . ?
C47 C45 C65 C64 -141.8(5) . . . . ?
C44 C45 C65 C77 142.5(5) . . . . ?
C47 C45 C65 C77 1.1(6) . . . . ?
C46 C47 C66 C67 2.6(8) . . . . ?
C45 C47 C66 C67 143.1(5) . . . . ?
C46 C47 C66 C77 -139.0(6) . . . . ?
C45 C47 C66 C77 1.6(5) . . . . ?
C47 C66 C67 C71 -136.6(5) . . . . ?
C77 C66 C67 C71 2.6(7) . . . . ?
C47 C66 C67 C48 -0.1(7) . . . . ?
C77 C66 C67 C48 139.2(5) . . . . ?
C49 C48 C67 C66 -1.9(7) . . . . ?
C50 C48 C67 C66 -143.7(5) . . . . ?
C49 C48 C67 C71 141.9(5) . . . . ?
C50 C48 C67 C71 0.1(5) . . . . ?
C51 C52 C68 C74 137.7(5) . . . . ?
C53 C52 C68 C74 -1.3(7) . . . . ?
C51 C52 C68 C69 -0.4(7) . . . . ?
C53 C52 C68 C69 -139.4(5) . . . . ?
C52 C68 C69 C70 0.0(7) . . . . ?
C74 C68 C69 C70 -143.2(5) . . . . ?
C52 C68 C69 C88 141.8(5) . . . . ?
C74 C68 C69 C88 -1.3(5) . . . . ?
C88 C69 C70 C71 0.7(7) . . . . ?
C68 C69 C70 C71 138.5(5) . . . . ?
C88 C69 C70 C50 -137.7(5) . . . . ?
C68 C69 C70 C50 0.0(7) . . . . ?
C51 C50 C70 C69 0.4(7) . . . . ?
C48 C50 C70 C69 141.9(5) . . . . ?
C51 C50 C70 C71 -142.1(5) . . . . ?
C48 C50 C70 C71 -0.6(5) . . . . ?
C66 C67 C71 C72 -3.6(7) . . . . ?
C48 C67 C71 C72 -144.0(5) . . . . ?
C66 C67 C71 C70 140.0(5) . . . . ?
C48 C67 C71 C70 -0.4(5) . . . . ?
C69 C70 C71 C72 -0.8(7) . . . . ?
C50 C70 C71 C72 142.7(5) . . . . ?
C69 C70 C71 C67 -142.9(5) . . . . ?
C50 C70 C71 C67 0.6(5) . . . . ?
C67 C71 C72 C87 140.0(5) . . . . ?
C70 C71 C72 C87 0.5(8) . . . . ?
C67 C71 C72 C73 1.9(7) . . . . ?
C70 C71 C72 C73 -137.6(5) . . . . ?
C71 C72 C73 C77 0.5(7) . . . . ?
C87 C72 C73 C77 -142.4(5) . . . . ?
C71 C72 C73 C83 142.4(5) . . . . ?
C87 C72 C73 C83 -0.4(5) . . . . ?
C52 C68 C74 C75 1.5(8) . . . . ?
C69 C68 C74 C75 143.7(5) . . . . ?
C52 C68 C74 C89 -141.7(5) . . . . ?
C69 C68 C74 C89 0.5(5) . . . . ?
C68 C74 C75 C54 -0.4(8) . . . . ?
C89 C74 C75 C54 136.8(6) . . . . ?
C68 C74 C75 C76 -137.5(5) . . . . ?
C89 C74 C75 C76 -0.3(8) . . . . ?
C53 C54 C75 C74 -0.9(8) . . . . ?
C55 C54 C75 C74 -142.7(6) . . . . ?
C53 C54 C75 C76 140.7(5) . . . . ?
C55 C54 C75 C76 -1.1(6) . . . . ?
C57 C56 C76 C79 -0.8(8) . . . . ?
C55 C56 C76 C79 140.8(6) . . . . ?
C57 C56 C76 C75 -143.0(5) . . . . ?
C55 C56 C76 C75 -1.4(5) . . . . ?
C74 C75 C76 C79 -2.3(7) . . . . ?
C54 C75 C76 C79 -144.6(5) . . . . ?
C74 C75 C76 C56 143.8(5) . . . . ?
C54 C75 C76 C56 1.5(6) . . . . ?
C83 C73 C77 C66 -138.4(5) . . . . ?
C72 C73 C77 C66 -1.5(7) . . . . ?
C83 C73 C77 C65 -0.4(7) . . . . ?
C72 C73 C77 C65 136.5(5) . . . . ?
C67 C66 C77 C73 0.0(7) . . . . ?
C47 C66 C77 C73 141.9(5) . . . . ?
C67 C66 C77 C65 -142.9(5) . . . . ?
C47 C66 C77 C65 -0.9(6) . . . . ?
C64 C65 C77 C73 2.2(7) . . . . ?
C45 C65 C77 C73 -142.7(5) . . . . ?
C64 C65 C77 C66 144.7(4) . . . . ?
C45 C65 C77 C66 -0.2(6) . . . . ?
C61 C60 C78 C80 3.1(8) . . . . ?
C57 C60 C78 C80 138.1(6) . . . . ?
C61 C60 C78 C79 -137.6(6) . . . . ?
C57 C60 C78 C79 -2.6(8) . . . . ?
C56 C76 C79 C86 -134.3(7) . . . . ?
C75 C76 C79 C86 3.9(8) . . . . ?
C56 C76 C79 C78 1.5(8) . . . . ?
C75 C76 C79 C78 139.7(5) . . . . ?
C60 C78 C79 C76 0.4(8) . . . . ?
C80 C78 C79 C76 -143.9(5) . . . . ?
C60 C78 C79 C86 143.3(5) . . . . ?
C80 C78 C79 C86 -0.9(6) . . . . ?
C60 C78 C80 C81 -3.0(9) . . . . ?
C79 C78 C80 C81 142.6(6) . . . . ?
C60 C78 C80 C84 -144.3(6) . . . . ?
C79 C78 C80 C84 1.3(6) . . . . ?
C78 C80 C81 C82 -134.6(6) . . . . ?
C84 C80 C81 C82 4.3(8) . . . . ?
C78 C80 C81 C62 1.6(8) . . . . ?
C84 C80 C81 C62 140.5(5) . . . . ?
C61 C62 C81 C80 -0.3(7) . . . . ?
C63 C62 C81 C80 -142.6(5) . . . . ?
C61 C62 C81 C82 144.4(5) . . . . ?
C63 C62 C81 C82 2.2(5) . . . . ?
C65 C64 C82 C83 2.7(7) . . . . ?
C63 C64 C82 C83 142.3(4) . . . . ?
C65 C64 C82 C81 -139.7(5) . . . . ?
C63 C64 C82 C81 -0.2(5) . . . . ?
C80 C81 C82 C83 -3.1(8) . . . . ?
C62 C81 C82 C83 -144.4(4) . . . . ?
C80 C81 C82 C64 140.1(6) . . . . ?
C62 C81 C82 C64 -1.2(5) . . . . ?
C64 C82 C83 C85 -139.9(5) . . . . ?
C81 C82 C83 C85 0.3(6) . . . . ?
C64 C82 C83 C73 -0.8(7) . . . . ?
C81 C82 C83 C73 139.4(5) . . . . ?
C77 C73 C83 C82 -0.3(7) . . . . ?
C72 C73 C83 C82 -142.6(4) . . . . ?
C77 C73 C83 C85 142.4(4) . . . . ?
C72 C73 C83 C85 0.1(5) . . . . ?
C81 C80 C84 C85 -2.9(7) . . . . ?
C78 C80 C84 C85 141.5(5) . . . . ?
C81 C80 C84 C86 -145.5(5) . . . . ?
C78 C80 C84 C86 -1.1(6) . . . . ?
C86 C84 C85 C83 137.3(5) . . . . ?
C80 C84 C85 C83 0.4(7) . . . . ?
C86 C84 C85 C87 -1.5(7) . . . . ?
C80 C84 C85 C87 -138.4(5) . . . . ?
C82 C83 C85 C84 0.9(7) . . . . ?
C73 C83 C85 C84 -142.3(5) . . . . ?
C82 C83 C85 C87 143.6(4) . . . . ?
C73 C83 C85 C87 0.4(5) . . . . ?
C76 C79 C86 C89 -3.0(9) . . . . ?
C78 C79 C86 C89 -142.0(6) . . . . ?
C76 C79 C86 C84 139.3(6) . . . . ?
C78 C79 C86 C84 0.2(6) . . . . ?
C85 C84 C86 C89 1.8(8) . . . . ?
C80 C84 C86 C89 144.2(5) . . . . ?
C85 C84 C86 C79 -141.9(5) . . . . ?
C80 C84 C86 C79 0.5(6) . . . . ?
C84 C85 C87 C88 1.8(7) . . . . ?
C83 C85 C87 C88 -141.7(5) . . . . ?
C84 C85 C87 C72 142.8(5) . . . . ?
C83 C85 C87 C72 -0.6(5) . . . . ?
C71 C72 C87 C88 -0.3(7) . . . . ?
C73 C72 C87 C88 142.3(5) . . . . ?
C71 C72 C87 C85 -141.9(5) . . . . ?
C73 C72 C87 C85 0.7(5) . . . . ?
C85 C87 C88 C89 -2.3(7) . . . . ?
C72 C87 C88 C89 -139.3(5) . . . . ?
C85 C87 C88 C69 137.3(5) . . . . ?
C72 C87 C88 C69 0.3(7) . . . . ?
C70 C69 C88 C87 -0.5(8) . . . . ?
C68 C69 C88 C87 -141.6(5) . . . . ?
C70 C69 C88 C89 142.8(5) . . . . ?
C68 C69 C88 C89 1.7(6) . . . . ?
C79 C86 C89 C88 137.3(6) . . . . ?
C84 C86 C89 C88 -2.4(8) . . . . ?
C79 C86 C89 C74 0.2(8) . . . . ?
C84 C86 C89 C74 -139.5(5) . . . . ?
C87 C88 C89 C86 2.7(8) . . . . ?
C69 C88 C89 C86 -141.4(5) . . . . ?
C87 C88 C89 C74 142.7(5) . . . . ?
C69 C88 C89 C74 -1.3(6) . . . . ?
C75 C74 C89 C86 1.3(8) . . . . ?
C68 C74 C89 C86 143.5(5) . . . . ?
C75 C74 C89 C88 -141.7(6) . . . . ?
C68 C74 C89 C88 0.5(6) . . . . ?
N2 C3 C130 C132 39.0(4) . . . . ?
N1 C3 C130 C132 -143.2(3) . . . . ?
N2 C3 C130 C133 -86.9(3) . . . . ?
N1 C3 C130 C133 90.8(3) . . . . ?
N2 C3 C130 C131 161.8(3) . . . . ?
N1 C3 C130 C131 -20.4(4) . . . . ?
C132 C130 C131 C134 15.1 . . . . ?
C133 C130 C131 C134 132.4 . . . . ?
C3 C130 C131 C134 -110.8(3) . . . . ?
C132 C130 C131 C141 -130.6 . . . . ?
C133 C130 C131 C141 -13.3 . . . . ?
C3 C130 C131 C141 103.5(3) . . . . ?
C133 C130 C132 C136 -125.0 . . . . ?
C131 C130 C132 C136 -14.4 . . . . ?
C3 C130 C132 C136 109.6(3) . . . . ?
C133 C130 C132 C137 16.6 . . . . ?
C131 C130 C132 C137 127.2 . . . . ?
C3 C130 C132 C137 -108.8(3) . . . . ?
C132 C130 C133 C139 -17.1 . . . . ?
C131 C130 C133 C139 -132.2 . . . . ?
C3 C130 C133 C139 110.4(3) . . . . ?
C132 C130 C133 C140 127.8 . . . . ?
C131 C130 C133 C140 12.7 . . . . ?
C3 C130 C133 C140 -104.7(3) . . . . ?
C141 C131 C134 C135 138.8 . . . . ?
C130 C131 C134 C135 -4.4 . . . . ?
C141 C131 C134 C142 -6.4 . . . . ?
C130 C131 C134 C142 -149.6 . . . . ?
C142 C134 C135 C136 136.1 . . . . ?
C131 C134 C135 C136 -10.8 . . . . ?
C142 C134 C135 C144 1.4 . . . . ?
C131 C134 C135 C144 -145.5 . . . . ?
C137 C132 C136 C135 -143.4 . . . . ?
C130 C132 C136 C135 2.3 . . . . ?
C137 C132 C136 C146 4.6 . . . . ?
C130 C132 C136 C146 150.3 . . . . ?
C134 C135 C136 C132 12.0 . . . . ?
C144 C135 C136 C132 142.6 . . . . ?
C134 C135 C136 C146 -132.9 . . . . ?
C144 C135 C136 C146 -2.3 . . . . ?
C136 C132 C137 C138 144.2 . . . . ?
C130 C132 C137 C138 -4.6 . . . . ?
C136 C132 C137 C149 -4.2 . . . . ?
C130 C132 C137 C149 -152.9 . . . . ?
C132 C137 C138 C151 -140.8 . . . . ?
C149 C137 C138 C151 3.1 . . . . ?
C132 C137 C138 C139 -9.6 . . . . ?
C149 C137 C138 C139 134.3 . . . . ?
C140 C133 C139 C153 3.9 . . . . ?
C130 C133 C139 C153 147.1 . . . . ?
C140 C133 C139 C138 -138.2 . . . . ?
C130 C133 C139 C138 4.9 . . . . ?
C137 C138 C139 C133 9.5 . . . . ?
C151 C138 C139 C133 147.3 . . . . ?
C137 C138 C139 C153 -138.6 . . . . ?
C151 C138 C139 C153 -0.9 . . . . ?
C139 C133 C140 C155 -7.0 . . . . ?
C130 C133 C140 C155 -155.4 . . . . ?
C139 C133 C140 C141 140.6 . . . . ?
C130 C133 C140 C141 -7.7 . . . . ?
C155 C140 C141 C158 0.0 . . . . ?
C133 C140 C141 C158 -146.7 . . . . ?
C155 C140 C141 C131 145.6 . . . . ?
C133 C140 C141 C131 -1.2 . . . . ?
C134 C131 C141 C158 6.9 . . . . ?
C130 C131 C141 C158 154.9 . . . . ?
C134 C131 C141 C140 -138.4 . . . . ?
C130 C131 C141 C140 9.6 . . . . ?
C135 C134 C142 C159 -142.2 . . . . ?
C131 C134 C142 C159 3.6 . . . . ?
C135 C134 C142 C143 1.2 . . . . ?
C131 C134 C142 C143 147.0 . . . . ?
C134 C142 C143 C144 -3.8 . . . . ?
C159 C142 C143 C144 141.0 . . . . ?
C134 C142 C143 C163 -144.8 . . . . ?
C159 C142 C143 C163 0.0 . . . . ?
C142 C143 C144 C145 -140.5 . . . . ?
C163 C143 C144 C145 -0.3 . . . . ?
C142 C143 C144 C135 4.5 . . . . ?
C163 C143 C144 C135 144.7 . . . . ?
C136 C135 C144 C145 3.5 . . . . ?
C134 C135 C144 C145 143.9 . . . . ?
C136 C135 C144 C143 -143.9 . . . . ?
C134 C135 C144 C143 -3.5 . . . . ?
C143 C144 C145 C165 -1.5 . . . . ?
C135 C144 C145 C165 -140.5 . . . . ?
C143 C144 C145 C147 136.8 . . . . ?
C135 C144 C145 C147 -2.1 . . . . ?
C132 C136 C146 C147 -146.4 . . . . ?
C135 C136 C146 C147 -0.1 . . . . ?
C132 C136 C146 C149 -3.1 . . . . ?
C135 C136 C146 C149 143.2 . . . . ?
C149 C146 C147 C166 -3.2 . . . . ?
C136 C146 C147 C166 136.0 . . . . ?
C149 C146 C147 C145 -137.4 . . . . ?
C136 C146 C147 C145 1.7 . . . . ?
C144 C145 C147 C146 -0.4 . . . . ?
C165 C145 C147 C146 139.9 . . . . ?
C144 C145 C147 C166 -144.3 . . . . ?
C165 C145 C147 C166 -3.9 . . . . ?
C150 C148 C149 C146 140.2 . . . . ?
C167 C148 C149 C146 3.0 . . . . ?
C150 C148 C149 C137 -1.8 . . . . ?
C167 C148 C149 C137 -139.0 . . . . ?
C147 C146 C149 C148 -0.4 . . . . ?
C136 C146 C149 C148 -145.4 . . . . ?
C147 C146 C149 C137 145.2 . . . . ?
C136 C146 C149 C137 0.2 . . . . ?
C138 C137 C149 C148 0.2 . . . . ?
C132 C137 C149 C148 149.3 . . . . ?
C138 C137 C149 C146 -146.6 . . . . ?
C132 C137 C149 C146 2.5 . . . . ?
C149 C148 C150 C151 -0.1 . . . . ?
C167 C148 C150 C151 141.1 . . . . ?
C149 C148 C150 C170 -141.1 . . . . ?
C167 C148 C150 C170 0.1 . . . . ?
C170 C150 C151 C152 0.1 . . . . ?
C148 C150 C151 C152 -137.4 . . . . ?
C170 C150 C151 C138 140.8 . . . . ?
C148 C150 C151 C138 3.3 . . . . ?
C137 C138 C151 C150 -4.9 . . . . ?
C139 C138 C151 C150 -143.5 . . . . ?
C137 C138 C151 C152 140.0 . . . . ?
C139 C138 C151 C152 1.4 . . . . ?
C150 C151 C152 C153 142.8 . . . . ?
C138 C151 C152 C153 -1.4 . . . . ?
C150 C151 C152 C168 1.8 . . . . ?
C138 C151 C152 C168 -142.4 . . . . ?
C151 C152 C153 C139 0.9 . . . . ?
C168 C152 C153 C139 144.7 . . . . ?
C151 C152 C153 C154 -142.9 . . . . ?
C168 C152 C153 C154 0.9 . . . . ?
C133 C139 C153 C152 -144.9 . . . . ?
C138 C139 C153 C152 0.0 . . . . ?
C133 C139 C153 C154 -0.7 . . . . ?
C138 C139 C153 C154 144.3 . . . . ?
C152 C153 C154 C175 1.1 . . . . ?
C139 C153 C154 C175 -139.3 . . . . ?
C152 C153 C154 C155 140.5 . . . . ?
C139 C153 C154 C155 0.1 . . . . ?
C141 C140 C155 C154 -135.6 . . . . ?
C133 C140 C155 C154 7.0 . . . . ?
C141 C140 C155 C156 0.9 . . . . ?
C133 C140 C155 C156 143.5 . . . . ?
C175 C154 C155 C140 141.1 . . . . ?
C153 C154 C155 C140 -3.5 . . . . ?
C175 C154 C155 C156 0.2 . . . . ?
C153 C154 C155 C156 -144.3 . . . . ?
C140 C155 C156 C157 -0.4 . . . . ?
C154 C155 C156 C157 142.9 . . . . ?
C140 C155 C156 C176 -141.2 . . . . ?
C154 C155 C156 C176 2.0 . . . . ?
C176 C156 C157 C158 136.4 . . . . ?
C155 C156 C157 C158 -1.1 . . . . ?
C176 C156 C157 C160 -2.5 . . . . ?
C155 C156 C157 C160 -140.0 . . . . ?
C140 C141 C158 C157 -1.3 . . . . ?
C131 C141 C158 C157 -143.1 . . . . ?
C140 C141 C158 C159 137.3 . . . . ?
C131 C141 C158 C159 -4.5 . . . . ?
C156 C157 C158 C141 1.9 . . . . ?
C160 C157 C158 C141 143.4 . . . . ?
C156 C157 C158 C159 -141.2 . . . . ?
C160 C157 C158 C159 0.3 . . . . ?
C134 C142 C159 C161 136.6 . . . . ?
C143 C142 C159 C161 -1.8 . . . . ?
C134 C142 C159 C158 -1.0 . . . . ?
C143 C142 C159 C158 -139.4 . . . . ?
C141 C158 C159 C161 -140.9 . . . . ?
C157 C158 C159 C161 -0.3 . . . . ?
C141 C158 C159 C142 1.5 . . . . ?
C157 C158 C159 C142 142.1 . . . . ?
C156 C157 C160 C178 4.9 . . . . ?
C158 C157 C160 C178 -140.7 . . . . ?
C156 C157 C160 C161 145.4 . . . . ?
C158 C157 C160 C161 -0.2 . . . . ?
C142 C159 C161 C162 2.3 . . . . ?
C158 C159 C161 C162 142.7 . . . . ?
C142 C159 C161 C160 -140.4 . . . . ?
C158 C159 C161 C160 0.1 . . . . ?
C178 C160 C161 C162 -3.5 . . . . ?
C157 C160 C161 C162 -143.1 . . . . ?
C178 C160 C161 C159 139.6 . . . . ?
C157 C160 C161 C159 0.0 . . . . ?
C159 C161 C162 C163 -0.8 . . . . ?
C160 C161 C162 C163 138.2 . . . . ?
C159 C161 C162 C181 -138.4 . . . . ?
C160 C161 C162 C181 0.6 . . . . ?
C161 C162 C163 C164 -142.6 . . . . ?
C181 C162 C163 C164 -1.4 . . . . ?
C161 C162 C163 C143 -1.0 . . . . ?
C181 C162 C163 C143 140.2 . . . . ?
C144 C143 C163 C162 -138.1 . . . . ?
C142 C143 C163 C162 1.4 . . . . ?
C144 C143 C163 C164 1.6 . . . . ?
C142 C143 C163 C164 141.1 . . . . ?
C162 C163 C164 C165 142.8 . . . . ?
C143 C163 C164 C165 -1.1 . . . . ?
C162 C163 C164 C182 0.9 . . . . ?
C143 C163 C164 C182 -143.0 . . . . ?
C144 C145 C165 C164 2.1 . . . . ?
C147 C145 C165 C164 -139.2 . . . . ?
C144 C145 C165 C177 143.8 . . . . ?
C147 C145 C165 C177 2.4 . . . . ?
C182 C164 C165 C145 134.6 . . . . ?
C163 C164 C165 C145 -0.7 . . . . ?
C182 C164 C165 C177 -5.0 . . . . ?
C163 C164 C165 C177 -140.3 . . . . ?
C146 C147 C166 C167 3.7 . . . . ?
C145 C147 C166 C167 144.8 . . . . ?
C146 C147 C166 C177 -137.1 . . . . ?
C145 C147 C166 C177 4.0 . . . . ?
C147 C166 C167 C148 -0.9 . . . . ?
C177 C166 C167 C148 139.9 . . . . ?
C147 C166 C167 C171 -135.8 . . . . ?
C177 C166 C167 C171 4.9 . . . . ?
C149 C148 C167 C166 -2.2 . . . . ?
C150 C148 C167 C166 -143.6 . . . . ?
C149 C148 C167 C171 141.3 . . . . ?
C150 C148 C167 C171 0.0 . . . . ?
C151 C152 C168 C174 138.5 . . . . ?
C153 C152 C168 C174 -0.4 . . . . ?
C151 C152 C168 C169 -1.0 . . . . ?
C153 C152 C168 C169 -139.8 . . . . ?
C174 C168 C169 C188 1.9 . . . . ?
C152 C168 C169 C188 144.0 . . . . ?
C174 C168 C169 C170 -143.6 . . . . ?
C152 C168 C169 C170 -1.5 . . . . ?
C151 C150 C170 C169 -2.8 . . . . ?
C148 C150 C170 C169 139.2 . . . . ?
C151 C150 C170 C171 -142.2 . . . . ?
C148 C150 C170 C171 -0.1 . . . . ?
C188 C169 C170 C150 -136.3 . . . . ?
C168 C169 C170 C150 3.5 . . . . ?
C188 C169 C170 C171 0.9 . . . . ?
C168 C169 C170 C171 140.8 . . . . ?
C150 C170 C171 C172 139.7 . . . . ?
C169 C170 C171 C172 -3.5 . . . . ?
C150 C170 C171 C167 0.1 . . . . ?
C169 C170 C171 C167 -143.1 . . . . ?
C166 C167 C171 C172 -5.8 . . . . ?
C148 C167 C171 C172 -145.0 . . . . ?
C166 C167 C171 C170 139.2 . . . . ?
C148 C167 C171 C170 -0.1 . . . . ?
C170 C171 C172 C187 3.8 . . . . ?
C167 C171 C172 C187 142.0 . . . . ?
C170 C171 C172 C173 -135.0 . . . . ?
C167 C171 C172 C173 3.2 . . . . ?
C171 C172 C173 C177 -0.5 . . . . ?
C187 C172 C173 C177 -143.0 . . . . ?
C171 C172 C173 C183 141.9 . . . . ?
C187 C172 C173 C183 -0.6 . . . . ?
C169 C168 C174 C175 139.0 . . . . ?
C152 C168 C174 C175 -2.4 . . . . ?
C169 C168 C174 C189 -0.4 . . . . ?
C152 C168 C174 C189 -141.8 . . . . ?
C168 C174 C175 C154 4.3 . . . . ?
C189 C174 C175 C154 138.5 . . . . ?
C168 C174 C175 C176 -133.5 . . . . ?
C189 C174 C175 C176 0.7 . . . . ?
C155 C154 C175 C174 -145.0 . . . . ?
C153 C154 C175 C174 -3.6 . . . . ?
C155 C154 C175 C176 -2.2 . . . . ?
C153 C154 C175 C176 139.2 . . . . ?
C157 C156 C176 C179 0.0 . . . . ?
C155 C156 C176 C179 140.7 . . . . ?
C157 C156 C176 C175 -143.9 . . . . ?
C155 C156 C176 C175 -3.2 . . . . ?
C174 C175 C176 C179 -3.9 . . . . ?
C154 C175 C176 C179 -144.5 . . . . ?
C174 C175 C176 C156 143.9 . . . . ?
C154 C175 C176 C156 3.4 . . . . ?
C172 C173 C177 C166 -0.5 . . . . ?
C183 C173 C177 C166 -136.6 . . . . ?
C172 C173 C177 C165 135.6 . . . . ?
C183 C173 C177 C165 -0.5 . . . . ?
C167 C166 C177 C173 -1.6 . . . . ?
C147 C166 C177 C173 139.6 . . . . ?
C167 C166 C177 C165 -143.9 . . . . ?
C147 C166 C177 C165 -2.8 . . . . ?
C145 C165 C177 C173 -143.0 . . . . ?
C164 C165 C177 C173 3.9 . . . . ?
C145 C165 C177 C166 0.0 . . . . ?
C164 C165 C177 C166 146.9 . . . . ?
C157 C160 C178 C179 -4.8 . . . . ?
C161 C160 C178 C179 -137.9 . . . . ?
C157 C160 C178 C180 138.2 . . . . ?
C161 C160 C178 C180 5.1 . . . . ?
C156 C176 C179 C178 0.5 . . . . ?
C175 C176 C179 C178 140.4 . . . . ?
C156 C176 C179 C186 -134.8 . . . . ?
C175 C176 C179 C186 5.1 . . . . ?
C160 C178 C179 C176 2.1 . . . . ?
C180 C178 C179 C176 -143.1 . . . . ?
C160 C178 C179 C186 145.5 . . . . ?
C180 C178 C179 C186 0.3 . . . . ?
C160 C178 C180 C181 -4.4 . . . . ?
C179 C178 C180 C181 142.6 . . . . ?
C160 C178 C180 C184 -146.4 . . . . ?
C179 C178 C180 C184 0.6 . . . . ?
C178 C180 C181 C182 -134.4 . . . . ?
C184 C180 C181 C182 2.2 . . . . ?
C178 C180 C181 C162 1.7 . . . . ?
C184 C180 C181 C162 138.2 . . . . ?
C161 C162 C181 C180 0.1 . . . . ?
C163 C162 C181 C180 -142.5 . . . . ?
C161 C162 C181 C182 143.9 . . . . ?
C163 C162 C181 C182 1.3 . . . . ?
C165 C164 C182 C183 2.7 . . . . ?
C163 C164 C182 C183 141.4 . . . . ?
C165 C164 C182 C181 -138.7 . . . . ?
C163 C164 C182 C181 0.0 . . . . ?
C180 C181 C182 C183 -3.9 . . . . ?
C162 C181 C182 C183 -145.9 . . . . ?
C180 C181 C182 C164 141.3 . . . . ?
C162 C181 C182 C164 -0.8 . . . . ?
C164 C182 C183 C185 -137.3 . . . . ?
C181 C182 C183 C185 2.6 . . . . ?
C164 C182 C183 C173 1.1 . . . . ?
C181 C182 C183 C173 141.1 . . . . ?
C177 C173 C183 C182 -2.1 . . . . ?
C172 C173 C183 C182 -144.2 . . . . ?
C177 C173 C183 C185 142.3 . . . . ?
C172 C173 C183 C185 0.3 . . . . ?
C181 C180 C184 C186 -144.7 . . . . ?
C178 C180 C184 C186 -1.3 . . . . ?
C181 C180 C184 C185 0.8 . . . . ?
C178 C180 C184 C185 144.2 . . . . ?
C186 C184 C185 C187 -3.5 . . . . ?
C180 C184 C185 C187 -140.0 . . . . ?
C186 C184 C185 C183 134.4 . . . . ?
C180 C184 C185 C183 -2.0 . . . . ?
C182 C183 C185 C184 0.2 . . . . ?
C173 C183 C185 C184 -140.8 . . . . ?
C182 C183 C185 C187 141.2 . . . . ?
C173 C183 C185 C187 0.1 . . . . ?
C185 C184 C186 C189 6.0 . . . . ?
C180 C184 C186 C189 146.2 . . . . ?
C185 C184 C186 C179 -138.5 . . . . ?
C180 C184 C186 C179 1.6 . . . . ?
C176 C179 C186 C184 137.7 . . . . ?
C178 C179 C186 C184 -1.3 . . . . ?
C176 C179 C186 C189 -2.9 . . . . ?
C178 C179 C186 C189 -141.9 . . . . ?
C184 C185 C187 C172 142.3 . . . . ?
C183 C185 C187 C172 -0.5 . . . . ?
C184 C185 C187 C188 1.3 . . . . ?
C183 C185 C187 C188 -141.5 . . . . ?
C171 C172 C187 C185 -143.2 . . . . ?
C173 C172 C187 C185 0.7 . . . . ?
C171 C172 C187 C188 -1.5 . . . . ?
C173 C172 C187 C188 142.4 . . . . ?
C168 C169 C188 C189 -2.9 . . . . ?
C170 C169 C188 C189 140.3 . . . . ?
C168 C169 C188 C187 -142.1 . . . . ?
C170 C169 C188 C187 1.0 . . . . ?
C185 C187 C188 C189 -2.3 . . . . ?
C172 C187 C188 C189 -140.2 . . . . ?
C185 C187 C188 C169 137.1 . . . . ?
C172 C187 C188 C169 -0.8 . . . . ?
C169 C188 C189 C186 -135.8 . . . . ?
C187 C188 C189 C186 5.9 . . . . ?
C169 C188 C189 C174 2.5 . . . . ?
C187 C188 C189 C174 144.3 . . . . ?
C184 C186 C189 C188 -7.6 . . . . ?
C179 C186 C189 C188 133.8 . . . . ?
C184 C186 C189 C174 -141.9 . . . . ?
C179 C186 C189 C174 -0.5 . . . . ?
C175 C174 C189 C188 -144.3 . . . . ?
C168 C174 C189 C188 -1.2 . . . . ?
C175 C174 C189 C186 1.4 . . . . ?
C168 C174 C189 C186 144.5 . . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 986396'
