# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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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_mn2180s_sq_s

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C70 bis-anthracene adduct'
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H20'
_chemical_formula_sum            'C98 H20'
_chemical_formula_weight         1197.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           138
_space_group_name_H-M_alt        'P 42/n c m'
_space_group_name_Hall           '-P 4ac 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.8655(8)
_cell_length_b                   16.8655(8)
_cell_length_c                   19.6001(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5575.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9482
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      31.6

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'beamline 11.3.1 ALS'
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            65813
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         31.635
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3792
_reflns_number_gt                3386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 The structure contains a disordered interstitial molecule
 that could not be confidently identified. It is likely
 to be a mixture of n-hexane and methylcyclopentane. The
 utility SQUEEZE was applied to remove its contribution
 from the structure.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+3.1940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3792
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60675(8) 0.60675(8) 0.21627(10) 0.0234(4) Uani 1 2 d S T P . .
C2 C 0.57034(9) 0.57034(9) 0.14765(11) 0.0312(5) Uani 1 2 d S T P . .
C3 C 0.63259(11) 0.53445(10) 0.09995(8) 0.0342(4) Uani 1 1 d . . . . .
C4 C 0.70949(11) 0.51990(9) 0.11780(8) 0.0328(3) Uani 1 1 d . . . . .
C5 C 0.74265(9) 0.55326(8) 0.18094(7) 0.0258(3) Uani 1 1 d . . . . .
C6 C 0.69643(8) 0.59906(8) 0.22203(7) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.72951(8) 0.66967(8) 0.25058(6) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.81060(8) 0.68940(8) 0.24393(9) 0.0188(3) Uani 1 2 d S T P . .
C9 C 0.85997(8) 0.64003(8) 0.20098(11) 0.0244(4) Uani 1 2 d S T P . .
C10 C 0.82387(9) 0.57505(9) 0.16813(8) 0.0281(3) Uani 1 1 d . . . . .
C11 C 0.84276(11) 0.55609(10) 0.09880(9) 0.0361(4) Uani 1 1 d . . . . .
C12 C 0.77247(11) 0.52316(10) 0.06784(9) 0.0393(4) Uani 1 1 d . . . . .
C13 C 0.75500(13) 0.53998(12) 0.00027(10) 0.0469(5) Uani 1 1 d . . . . .
C14 C 0.67470(14) 0.55576(13) -0.01913(8) 0.0482(5) Uani 1 1 d . . . . .
C15 C 0.61472(12) 0.55459(11) 0.03019(8) 0.0419(4) Uani 1 1 d . . . . .
C16 C 0.89740(11) 0.60260(11) 0.06123(13) 0.0408(6) Uani 1 2 d S T P . .
C17 C 0.87906(14) 0.62094(14) -0.01008(13) 0.0500(8) Uani 1 2 d S T P . .
C18 C 0.80725(14) 0.59196(13) -0.03833(9) 0.0527(6) Uani 1 1 d . . . . .
C19 C 0.75874(15) 0.64023(15) -0.08094(9) 0.0576(6) Uani 1 1 d . . . . .
C20 C 0.67669(14) 0.61898(14) -0.06924(8) 0.0547(6) Uani 1 1 d . . . . .
C21 C 0.78074(17) 0.71926(17) -0.09675(11) 0.0579(9) Uani 1 2 d S T P . .
C22 C 0.50630(10) 0.50630(10) 0.16951(13) 0.0375(5) Uani 1 2 d S T P . .
H22 H 0.4810 0.4810 0.1288 0.045 Uiso 1 2 calc R U P . .
C23 C 0.44581(10) 0.54831(10) 0.21331(9) 0.0364(4) Uani 1 1 d . . . . .
C24 C 0.36606(12) 0.55839(12) 0.19884(12) 0.0480(5) Uani 1 1 d . . . . .
H24 H 0.3444 0.5391 0.1573 0.058 Uiso 1 1 calc R U . . .
C25 C 0.31827(11) 0.59711(12) 0.24602(14) 0.0554(6) Uani 1 1 d . . . . .
H25 H 0.2634 0.6039 0.2365 0.066 Uiso 1 1 calc R U . . .
C26 C 0.34890(11) 0.62574(11) 0.30615(13) 0.0481(5) Uani 1 1 d . . . . .
H26 H 0.3151 0.6511 0.3382 0.058 Uiso 1 1 calc R U . . .
C27 C 0.42992(10) 0.61767(10) 0.32031(10) 0.0365(4) Uani 1 1 d . . . . .
H27 H 0.4517 0.6381 0.3614 0.044 Uiso 1 1 calc R U . . .
C28 C 0.47759(9) 0.57951(9) 0.27338(8) 0.0292(3) Uani 1 1 d . . . . .
C29 C 0.56543(8) 0.56543(8) 0.27992(11) 0.0246(4) Uani 1 2 d S T P . .
H29 H 0.5865 0.5865 0.3240 0.030 Uiso 1 2 calc R U P . .


_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 C6 1.5221(18) . ?
C1 C6 1.5222(18) 16 ?
C1 C29 1.590(3) . ?
C1 C2 1.601(3) . ?
C2 C3 1.531(2) . ?
C2 C3 1.531(2) 16 ?
C2 C22 1.586(3) . ?
C3 C4 1.366(3) . ?
C3 C15 1.441(2) . ?
C4 C12 1.446(2) . ?
C4 C5 1.470(2) . ?
C5 C6 1.3611(19) . ?
C5 C10 1.440(2) . ?
C6 C7 1.4293(18) . ?
C7 C8 1.4136(16) . ?
C7 C7 1.427(3) 16 ?
C8 C7 1.4137(16) 15_775 ?
C8 C9 1.447(3) . ?
C9 C10 1.4093(18) . ?
C9 C10 1.4093(18) 15_775 ?
C10 C11 1.432(2) . ?
C11 C16 1.417(2) . ?
C11 C12 1.443(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.432(3) . ?
C13 C18 1.455(3) . ?
C14 C15 1.399(3) . ?
C14 C20 1.450(3) . ?
C15 C15 1.434(4) 16 ?
C16 C11 1.417(2) 15_775 ?
C16 C17 1.464(4) . ?
C17 C18 1.419(3) . ?
C17 C18 1.419(3) 15_775 ?
C18 C19 1.425(4) . ?
C19 C21 1.418(3) . ?
C19 C20 1.448(3) . ?
C20 C20 1.376(5) 16 ?
C21 C19 1.418(3) 15_775 ?
C21 C21 1.466(8) 2_665 ?
C22 C23 1.510(2) 16 ?
C22 C23 1.510(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.385(3) . ?
C23 C28 1.397(2) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.5059(19) . ?
C29 C28 1.5059(19) 16 ?
C29 H29 1.0000 . ?

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
C6 C1 C6 99.44(15) . 16 ?
C6 C1 C29 109.88(11) . . ?
C6 C1 C29 109.88(11) 16 . ?
C6 C1 C2 114.25(11) . . ?
C6 C1 C2 114.25(11) 16 . ?
C29 C1 C2 108.84(16) . . ?
C3 C2 C3 99.75(19) . 16 ?
C3 C2 C22 111.27(12) . . ?
C3 C2 C22 111.27(12) 16 . ?
C3 C2 C1 113.68(12) . . ?
C3 C2 C1 113.68(12) 16 . ?
C22 C2 C1 107.18(17) . . ?
C4 C3 C15 118.96(16) . . ?
C4 C3 C2 124.48(14) . . ?
C15 C3 C2 110.06(16) . . ?
C3 C4 C12 121.16(16) . . ?
C3 C4 C5 120.54(14) . . ?
C12 C4 C5 106.03(14) . . ?
C6 C5 C10 120.20(13) . . ?
C6 C5 C4 119.83(14) . . ?
C10 C5 C4 108.22(13) . . ?
C5 C6 C7 118.74(12) . . ?
C5 C6 C1 125.00(13) . . ?
C7 C6 C1 110.23(12) . . ?
C8 C7 C7 121.18(8) . 16 ?
C8 C7 C6 122.52(12) . . ?
C7 C7 C6 108.25(8) 16 . ?
C7 C8 C7 116.54(16) . 15_775 ?
C7 C8 C9 118.35(9) . . ?
C7 C8 C9 118.35(9) 15_775 . ?
C10 C9 C10 117.59(18) . 15_775 ?
C10 C9 C8 117.68(10) . . ?
C10 C9 C8 117.68(10) 15_775 . ?
C9 C10 C11 120.74(15) . . ?
C9 C10 C5 121.98(13) . . ?
C11 C10 C5 108.67(14) . . ?
C16 C11 C10 120.95(15) . . ?
C16 C11 C12 121.94(18) . . ?
C10 C11 C12 107.59(14) . . ?
C13 C12 C11 119.84(17) . . ?
C13 C12 C4 119.93(18) . . ?
C11 C12 C4 109.48(14) . . ?
C12 C13 C14 119.52(17) . . ?
C12 C13 C18 119.43(18) . . ?
C14 C13 C18 108.8(2) . . ?
C15 C14 C13 119.85(17) . . ?
C15 C14 C20 119.7(2) . . ?
C13 C14 C20 107.14(18) . . ?
C14 C15 C15 120.08(13) . 16 ?
C14 C15 C3 120.51(19) . . ?
C15 C15 C3 108.34(11) 16 . ?
C11 C16 C11 116.8(2) 15_775 . ?
C11 C16 C17 118.40(14) 15_775 . ?
C11 C16 C17 118.40(14) . . ?
C18 C17 C18 115.8(3) . 15_775 ?
C18 C17 C16 118.69(13) . . ?
C18 C17 C16 118.69(13) 15_775 . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 C13 121.4(2) . . ?
C19 C18 C13 107.5(2) . . ?
C21 C19 C18 121.0(2) . . ?
C21 C19 C20 121.2(3) . . ?
C18 C19 C20 108.34(19) . . ?
C20 C20 C19 120.06(15) 16 . ?
C20 C20 C14 120.24(14) 16 . ?
C19 C20 C14 108.1(2) . . ?
C19 C21 C19 116.4(3) 15_775 . ?
C19 C21 C21 118.67(18) 15_775 2_665 ?
C19 C21 C21 118.67(18) . 2_665 ?
C23 C22 C23 108.1(2) 16 . ?
C23 C22 C2 107.11(12) 16 . ?
C23 C22 C2 107.10(12) . . ?
C23 C22 H22 111.4 16 . ?
C23 C22 H22 111.4 . . ?
C2 C22 H22 111.4 . . ?
C24 C23 C28 119.94(18) . . ?
C24 C23 C22 126.68(19) . . ?
C28 C23 C22 113.38(15) . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 121.18(17) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 118.75(19) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C23 120.92(15) . . ?
C27 C28 C29 126.13(16) . . ?
C23 C28 C29 112.95(15) . . ?
C28 C29 C28 107.65(17) . 16 ?
C28 C29 C1 107.18(11) . . ?
C28 C29 C1 107.18(11) 16 . ?
C28 C29 H29 111.5 . . ?
C28 C29 H29 111.5 16 . ?
C1 C29 H29 111.5 . . ?

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
C6 C1 C2 C3 -0.2(2) . . . . ?
C6 C1 C2 C3 113.40(13) 16 . . . ?
C29 C1 C2 C3 -123.39(13) . . . . ?
C6 C1 C2 C3 -113.41(13) . . . 16 ?
C6 C1 C2 C3 0.2(2) 16 . . 16 ?
C29 C1 C2 C3 123.39(13) . . . 16 ?
C6 C1 C2 C22 123.21(11) . . . . ?
C6 C1 C2 C22 -123.21(11) 16 . . . ?
C29 C1 C2 C22 0.000(0) . . . . ?
C3 C2 C3 C4 133.52(14) 16 . . . ?
C22 C2 C3 C4 -108.96(19) . . . . ?
C1 C2 C3 C4 12.2(2) . . . . ?
C3 C2 C3 C15 -17.7(2) 16 . . . ?
C22 C2 C3 C15 99.86(16) . . . . ?
C1 C2 C3 C15 -139.01(14) . . . . ?
C15 C3 C4 C12 -1.0(2) . . . . ?
C2 C3 C4 C12 -149.81(16) . . . . ?
C15 C3 C4 C5 136.03(16) . . . . ?
C2 C3 C4 C5 -12.8(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C12 C4 C5 C6 142.61(15) . . . . ?
C3 C4 C5 C10 -143.06(15) . . . . ?
C12 C4 C5 C10 -0.44(18) . . . . ?
C10 C5 C6 C7 1.5(2) . . . . ?
C4 C5 C6 C7 -137.18(14) . . . . ?
C10 C5 C6 C1 151.43(15) . . . . ?
C4 C5 C6 C1 12.8(2) . . . . ?
C6 C1 C6 C5 -134.11(12) 16 . . . ?
C29 C1 C6 C5 110.64(16) . . . . ?
C2 C1 C6 C5 -12.0(2) . . . . ?
C6 C1 C6 C7 17.99(18) 16 . . . ?
C29 C1 C6 C7 -97.26(13) . . . . ?
C2 C1 C6 C7 140.09(13) . . . . ?
C5 C6 C7 C8 -7.0(2) . . . . ?
C1 C6 C7 C8 -161.11(14) . . . . ?
C5 C6 C7 C7 141.94(11) . . . 16 ?
C1 C6 C7 C7 -12.14(12) . . . 16 ?
C7 C7 C8 C7 11.83(19) 16 . . 15_775 ?
C6 C7 C8 C7 156.91(10) . . . 15_775 ?
C7 C7 C8 C9 -138.92(12) 16 . . . ?
C6 C7 C8 C9 6.2(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C7 C8 C9 C10 -150.09(15) 15_775 . . . ?
C7 C8 C9 C10 150.09(15) . . . 15_775 ?
C7 C8 C9 C10 -0.1(2) 15_775 . . 15_775 ?
C10 C9 C10 C11 -11.4(3) 15_775 . . . ?
C8 C9 C10 C11 138.61(17) . . . . ?
C10 C9 C10 C5 -155.51(12) 15_775 . . . ?
C8 C9 C10 C5 -5.5(3) . . . . ?
C6 C5 C10 C9 4.8(2) . . . . ?
C4 C5 C10 C9 147.70(16) . . . . ?
C6 C5 C10 C11 -143.08(15) . . . . ?
C4 C5 C10 C11 -0.19(17) . . . . ?
C9 C10 C11 C16 -0.8(3) . . . . ?
C5 C10 C11 C16 147.6(2) . . . . ?
C9 C10 C11 C12 -147.61(17) . . . . ?
C5 C10 C11 C12 0.75(19) . . . . ?
C16 C11 C12 C13 -3.1(3) . . . . ?
C10 C11 C12 C13 143.36(17) . . . . ?
C16 C11 C12 C4 -147.49(18) . . . . ?
C10 C11 C12 C4 -1.0(2) . . . . ?
C3 C4 C12 C13 -1.1(2) . . . . ?
C5 C4 C12 C13 -143.45(16) . . . . ?
C3 C4 C12 C11 143.24(16) . . . . ?
C5 C4 C12 C11 0.9(2) . . . . ?
C11 C12 C13 C14 -139.29(18) . . . . ?
C4 C12 C13 C14 1.4(3) . . . . ?
C11 C12 C13 C18 -1.1(3) . . . . ?
C4 C12 C13 C18 139.60(19) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C18 C13 C14 C15 -141.76(17) . . . . ?
C12 C13 C14 C20 141.14(17) . . . . ?
C18 C13 C14 C20 -1.02(19) . . . . ?
C13 C14 C15 C15 137.23(15) . . . 16 ?
C20 C14 C15 C15 1.34(19) . . . 16 ?
C13 C14 C15 C3 -2.5(3) . . . . ?
C20 C14 C15 C3 -138.42(18) . . . . ?
C4 C3 C15 C14 2.8(2) . . . . ?
C2 C3 C15 C14 155.80(17) . . . . ?
C4 C3 C15 C15 -141.11(12) . . . 16 ?
C2 C3 C15 C15 11.88(14) . . . 16 ?
C10 C11 C16 C11 12.7(4) . . . 15_775 ?
C12 C11 C16 C11 154.82(16) . . . 15_775 ?
C10 C11 C16 C17 -138.7(2) . . . . ?
C12 C11 C16 C17 3.4(3) . . . . ?
C11 C16 C17 C18 -150.5(2) 15_775 . . . ?
C11 C16 C17 C18 0.5(4) . . . . ?
C11 C16 C17 C18 -0.5(4) 15_775 . . 15_775 ?
C11 C16 C17 C18 150.5(2) . . . 15_775 ?
C18 C17 C18 C19 -13.4(3) 15_775 . . . ?
C16 C17 C18 C19 137.4(2) . . . . ?
C18 C17 C18 C13 -155.47(15) 15_775 . . . ?
C16 C17 C18 C13 -4.7(4) . . . . ?
C12 C13 C18 C17 5.0(3) . . . . ?
C14 C13 C18 C17 147.2(2) . . . . ?
C12 C13 C18 C19 -141.62(19) . . . . ?
C14 C13 C18 C19 0.58(19) . . . . ?
C17 C18 C19 C21 0.1(3) . . . . ?
C13 C18 C19 C21 146.7(2) . . . . ?
C17 C18 C19 C20 -146.53(19) . . . . ?
C13 C18 C19 C20 0.1(2) . . . . ?
C21 C19 C20 C20 -4.0(2) . . . 16 ?
C18 C19 C20 C20 142.58(12) . . . 16 ?
C21 C19 C20 C14 -147.29(18) . . . . ?
C18 C19 C20 C14 -0.7(2) . . . . ?
C15 C14 C20 C20 -1.34(19) . . . 16 ?
C13 C14 C20 C20 -142.16(11) . . . 16 ?
C15 C14 C20 C19 141.90(17) . . . . ?
C13 C14 C20 C19 1.1(2) . . . . ?
C18 C19 C21 C19 13.3(3) . . . 15_775 ?
C20 C19 C21 C19 155.73(16) . . . 15_775 ?
C18 C19 C21 C21 -138.47(16) . . . 2_665 ?
C20 C19 C21 C21 3.9(2) . . . 2_665 ?
C3 C2 C22 C23 67.0(2) . . . 16 ?
C3 C2 C22 C23 177.25(15) 16 . . 16 ?
C1 C2 C22 C23 -57.90(13) . . . 16 ?
C3 C2 C22 C23 -177.25(15) . . . . ?
C3 C2 C22 C23 -67.0(2) 16 . . . ?
C1 C2 C22 C23 57.90(13) . . . . ?
C23 C22 C23 C24 -128.00(17) 16 . . . ?
C2 C22 C23 C24 116.9(2) . . . . ?
C23 C22 C23 C28 52.7(2) 16 . . . ?
C2 C22 C23 C28 -62.37(19) . . . . ?
C28 C23 C24 C25 -2.4(3) . . . . ?
C22 C23 C24 C25 178.38(18) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C25 C26 C27 C28 -1.0(3) . . . . ?
C26 C27 C28 C23 -1.0(2) . . . . ?
C26 C27 C28 C29 -179.99(15) . . . . ?
C24 C23 C28 C27 2.7(2) . . . . ?
C22 C23 C28 C27 -177.96(15) . . . . ?
C24 C23 C28 C29 -178.14(15) . . . . ?
C22 C23 C28 C29 1.2(2) . . . . ?
C27 C28 C29 C28 123.82(16) . . . 16 ?
C23 C28 C29 C28 -55.3(2) . . . 16 ?
C27 C28 C29 C1 -121.18(17) . . . . ?
C23 C28 C29 C1 59.75(17) . . . . ?
C6 C1 C29 C28 176.56(13) . . . . ?
C6 C1 C29 C28 68.13(17) 16 . . . ?
C2 C1 C29 C28 -57.66(11) . . . . ?
C6 C1 C29 C28 -68.12(17) . . . 16 ?
C6 C1 C29 C28 -176.55(13) 16 . . 16 ?
C2 C1 C29 C28 57.66(11) . . . 16 ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 993667'
