 
data_kbg77
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'C60 . 3 C6H6'
_chemical_melting_point           ?
_chemical_formula_moiety          'C60, 3 (C6 H6)'
_chemical_formula_sum
 'C78 H18' 
_chemical_formula_weight          954.92

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    13.5271(19)
_cell_length_b                    9.9838(14)
_cell_length_c                    16.017(2)
_cell_angle_alpha                 90
_cell_angle_beta                  109.108(2)
_cell_angle_gamma                 90
_cell_volume                      2043.9(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     90(2)
_cell_measurement_reflns_used     9678 
_cell_measurement_theta_min       2.399
_cell_measurement_theta_max       30.630 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.552          
_exptl_crystal_F_000              972
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.360
_exptl_crystal_size_mid           0.270
_exptl_crystal_size_min           0.190
_exptl_absorpt_coefficient_mu     0.089
_shelx_estimated_absorpt_T_min    0.969
_shelx_estimated_absorpt_T_max    0.983
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7245 
_exptl_absorpt_correction_T_max   0.7461 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2012)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       90(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'Bruker Apex II' 
_diffrn_measurement_method        ω 
_diffrn_detector_area_resol_mean  8.3 
_diffrn_reflns_number             32237
_diffrn_reflns_av_unetI/netI      0.0224
_diffrn_reflns_av_R_equivalents   0.0294
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.399
_diffrn_reflns_theta_max          30.723
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              6342
_reflns_number_gt                 5210
_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.
 
 _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     'XS (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   'SHELXL-2014 (Sheldrick, 2014)'
 
_refine_special_details
;
 The C60 cage is disordered over two orientations. The orientations
 were originally allowed to freely refine, but were later fixed to
 0.873/0.127. Fixing the orientations did not alter the R1 or wR2 values.
 Only the major orientation was modeled anisotropically. The minor
 orientation was modeled using an AFIX 6 command based off of a FRAG
 of the main orientation. One atom, C24, was modeled independently of
 both orientations due to overlap of the atom's position in both PARTs.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+1.1783P] 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          6342
_refine_ls_number_parameters      388
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0599
_refine_ls_R_factor_gt            0.0486
_refine_ls_wR_factor_ref          0.1254
_refine_ls_wR_factor_gt           0.1183
_refine_ls_goodness_of_fit_ref    1.045
_refine_ls_restrained_S_all       1.045
_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 0.44479(13) 0.38242(15) 0.68850(9) 0.0242(3) Uani 0.8617(18) 1 d . . P A 1
C2 C 0.49693(15) 0.26751(19) 0.66622(12) 0.0224(9) Uani 0.8617(18) 1 d . . P A 1
C3 C 0.60293(14) 0.2721(2) 0.67654(16) 0.0237(7) Uani 0.8617(18) 1 d . . P A 1
C4 C 0.64201(17) 0.21737(18) 0.60999(13) 0.0251(4) Uani 0.8617(18) 1 d . . P A 1
C5 C 0.72502(11) 0.30262(15) 0.60304(10) 0.0247(3) Uani 0.8617(18) 1 d . . P A 1
C6 C 0.73565(10) 0.32695(15) 0.52087(11) 0.0246(3) Uani 0.8617(18) 1 d . . P A 1
C7 C 0.75926(10) 0.46090(16) 0.49766(12) 0.0236(3) Uani 0.8617(18) 1 d . . P A 1
C8 C 0.70153(11) 0.48310(16) 0.40511(10) 0.0238(3) Uani 0.8617(18) 1 d . . P A 1
C9 C 0.65873(13) 0.60769(19) 0.37605(10) 0.0243(3) Uani 0.8617(18) 1 d . . P A 1
C10 C 0.67169(13) 0.7171(2) 0.43889(12) 0.0243(4) Uani 0.8617(18) 1 d . . P A 1
C11 C 0.57604(14) 0.7930(2) 0.41242(15) 0.0234(3) Uani 0.8617(18) 1 d . . P A 1
C12 C 0.53861(19) 0.84642(14) 0.47696(10) 0.0222(3) Uani 0.8617(18) 1 d . . P A 1
C13 C 0.42751(14) 0.84137(13) 0.46542(10) 0.0230(3) Uani 0.8617(18) 1 d . . P A 1
C14 C 0.41655(19) 0.81673(14) 0.55127(11) 0.0225(3) Uani 0.8617(18) 1 d . . P A 1
C15 C 0.33669(12) 0.73437(19) 0.55805(12) 0.0236(3) Uani 0.8617(18) 1 d . . P A 1
C16 C 0.35779(12) 0.63759(16) 0.62942(10) 0.0228(3) Uani 0.8617(18) 1 d . . P A 1
C17 C 0.45779(13) 0.62798(15) 0.69147(9) 0.0217(3) Uani 0.8617(18) 1 d . . P A 1
C18 C 0.50164(12) 0.49763(15) 0.72145(9) 0.0230(3) Uani 0.8617(18) 1 d . . P A 1
C19 C 0.61224(14) 0.5021(3) 0.73321(8) 0.0219(3) Uani 0.8617(18) 1 d . . P A 1
C20 C 0.66244(13) 0.3924(3) 0.71098(12) 0.0222(7) Uani 0.8617(18) 1 d . . P A 1
C21 C 0.73780(11) 0.4122(3) 0.66566(12) 0.0233(9) Uani 0.8617(18) 1 d . . P A 1
C22 C 0.76055(11) 0.53987(18) 0.64333(10) 0.0218(3) Uani 0.8617(18) 1 d . . P A 1
C23 C 0.77132(10) 0.5656(2) 0.55818(13) 0.0231(3) Uani 0.8617(18) 1 d . . P A 1
C25 C 0.68798(11) 0.75128(14) 0.59482(9) 0.0208(3) Uani 0.8617(18) 1 d . . P A 1
C26 C 0.59608(11) 0.82525(13) 0.57017(9) 0.0207(3) Uani 0.8617(18) 1 d . . P A 1
C27 C 0.52041(15) 0.8067(2) 0.61587(18) 0.0209(4) Uani 0.8617(18) 1 d . . P A 1
C28 C 0.54076(12) 0.71468(15) 0.68426(9) 0.0201(3) Uani 0.8617(18) 1 d . . P A 1
C29 C 0.63656(12) 0.63693(15) 0.71004(9) 0.0200(3) Uani 0.8617(18) 1 d . . P A 1
C30 C 0.70872(11) 0.65459(14) 0.66600(9) 0.0199(3) Uani 0.8617(18) 1 d . . P A 1
C24 C 0.72608(9) 0.69700(13) 0.52712(9) 0.0233(2) Uani 1 1 d . . . . .
C31 C 0.6518(2) 0.7948(4) 0.5522(3) 0.0218(18) Uiso 0.1383(18) 1 d G . P A 2
C32 C 0.5682(3) 0.8363(4) 0.4741(3) 0.032(4) Uiso 0.1383(18) 1 d G . P A 2
C33 C 0.4666(3) 0.8510(3) 0.4758(2) 0.015(2) Uiso 0.1383(18) 1 d G . P A 2
C34 C 0.3788(3) 0.8021(4) 0.4037(2) 0.014(3) Uiso 0.1383(18) 1 d G . P A 2
C35 C 0.3027(2) 0.7492(4) 0.4437(2) 0.0240(18) Uiso 0.1383(18) 1 d G . P A 2
C36 C 0.2454(2) 0.6360(4) 0.4077(2) 0.027(2) Uiso 0.1383(18) 1 d G . P A 2
C37 C 0.2300(2) 0.5336(4) 0.4664(2) 0.028(3) Uiso 0.1383(18) 1 d G . P A 2
C38 C 0.2345(3) 0.4059(4) 0.4255(3) 0.037(5) Uiso 0.1383(18) 1 d G . P A 2
C40 C 0.3216(3) 0.3097(3) 0.5704(3) 0.017(3) Uiso 0.1383(18) 1 d G . P A 2
C41 C 0.4153(4) 0.2288(3) 0.6012(3) 0.050(8) Uiso 0.1383(18) 1 d G . P A 2
C42 C 0.5009(3) 0.2756(3) 0.6705(3) 0.049(11) Uiso 0.1383(18) 1 d G . P A 2
C43 C 0.6058(3) 0.2590(3) 0.6677(4) 0.037(7) Uiso 0.1383(18) 1 d G . P A 2
C44 C 0.6659(3) 0.3774(4) 0.7058(3) 0.046(9) Uiso 0.1383(18) 1 d G . P A 2
C45 C 0.7386(2) 0.4261(4) 0.6689(3) 0.029(8) Uiso 0.1383(18) 1 d G . P A 2
C46 C 0.7469(2) 0.5704(4) 0.6576(3) 0.013(2) Uiso 0.1383(18) 1 d G . P A 2
C47 C 0.6841(2) 0.6569(4) 0.6838(2) 0.014(2) Uiso 0.1383(18) 1 d G . P A 2
C48 C 0.6344(2) 0.7724(3) 0.6293(2) 0.0221(18) Uiso 0.1383(18) 1 d G . P A 2
C49 C 0.5306(2) 0.7906(3) 0.6329(2) 0.025(5) Uiso 0.1383(18) 1 d G . P A 2
C50 C 0.4467(2) 0.8278(2) 0.5581(2) 0.026(4) Uiso 0.1383(18) 1 d G . P A 2
C51 C 0.3468(2) 0.7640(3) 0.5405(2) 0.026(3) Uiso 0.1383(18) 1 d G . P A 2
C52 C 0.3323(2) 0.6652(3) 0.5959(2) 0.020(2) Uiso 0.1383(18) 1 d G . P A 2
C53 C 0.2722(2) 0.5466(4) 0.5586(2) 0.0196(18) Uiso 0.1383(18) 1 d G . P A 2
C54 C 0.3189(3) 0.4313(3) 0.6112(3) 0.016(2) Uiso 0.1383(18) 1 d G . P A 2
C55 C 0.4089(3) 0.4811(3) 0.6829(2) 0.0246(19) Uiso 0.1383(18) 1 d G . P A 2
C56 C 0.4982(3) 0.4042(3) 0.7122(2) 0.0217(18) Uiso 0.1383(18) 1 d G . P A 2
C57 C 0.6001(3) 0.4698(4) 0.7331(2) 0.050(7) Uiso 0.1383(18) 1 d G . P A 2
C58 C 0.6089(2) 0.6059(4) 0.72228(18) 0.027(3) Uiso 0.1383(18) 1 d G . P A 2
C59 C 0.5144(2) 0.6861(3) 0.69161(16) 0.013(2) Uiso 0.1383(18) 1 d G . P A 2
C60 C 0.4182(2) 0.6257(3) 0.67286(17) 0.0140(19) Uiso 0.1383(18) 1 d G . P A 2
C61 C 0.03842(11) 0.60861(15) 0.60813(11) 0.0337(3) Uani 1 1 d . . . . .
H61 H -0.0118 0.6363 0.5541 0.040 Uiso 1 1 calc R U . . .
C62 C 0.11369(11) 0.69747(14) 0.65645(10) 0.0290(3) Uani 1 1 d . . . . .
H62 H 0.1149 0.7865 0.6359 0.035 Uiso 1 1 calc R U . . .
C63 C 0.18757(11) 0.65653(16) 0.73501(10) 0.0308(3) Uani 1 1 d . . . . .
H63 H 0.2397 0.7174 0.7680 0.037 Uiso 1 1 calc R U . . .
C64 C 0.18537(12) 0.52743(17) 0.76529(10) 0.0345(3) Uani 1 1 d . . . . .
H64 H 0.2358 0.4995 0.8192 0.041 Uiso 1 1 calc R U . . .
C65 C 0.10959(12) 0.43893(16) 0.71700(12) 0.0379(4) Uani 1 1 d . . . . .
H65 H 0.1079 0.3501 0.7378 0.046 Uiso 1 1 calc R U . . .
C66 C 0.03630(11) 0.47926(16) 0.63852(13) 0.0391(4) Uani 1 1 d . . . . .
H66 H -0.0156 0.4181 0.6054 0.047 Uiso 1 1 calc R U . . .
C67 C 0.52623(13) 0.58556(16) 0.94236(10) 0.0350(3) Uani 1 1 d . . . . .
H67 H 0.5442 0.6442 0.9029 0.042 Uiso 1 1 calc R U . . .
C68 C 0.43277(12) 0.60291(15) 0.95910(10) 0.0348(3) Uani 1 1 d . . . . .
H68 H 0.3867 0.6734 0.9311 0.042 Uiso 1 1 calc R U . . .
C69 C 0.40667(12) 0.51727(16) 1.01684(11) 0.0367(3) Uani 1 1 d . . . . .
H69 H 0.3427 0.5292 1.0284 0.044 Uiso 1 1 calc R U . . .
 
 
_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 C18 1.388(2) . ?
C1 C9 1.446(2) 3_666 ?
C1 C2 1.451(2) . ?
C2 C3 1.389(3) . ?
C2 C11 1.453(3) 3_666 ?
C3 C4 1.443(4) . ?
C3 C20 1.451(3) . ?
C4 C13 1.394(3) 3_666 ?
C4 C5 1.442(3) . ?
C5 C6 1.391(2) . ?
C5 C21 1.456(3) . ?
C6 C7 1.451(2) . ?
C6 C15 1.456(2) 3_666 ?
C7 C23 1.399(3) . ?
C7 C8 1.449(2) . ?
C8 C9 1.387(2) . ?
C8 C16 1.453(2) 3_666 ?
C9 C1 1.446(2) 3_666 ?
C9 C10 1.457(3) . ?
C10 C24 1.378(2) . ?
C10 C11 1.438(3) . ?
C11 C12 1.397(4) . ?
C11 C2 1.453(3) 3_666 ?
C12 C13 1.454(3) . ?
C12 C26 1.455(2) . ?
C13 C4 1.394(3) 3_666 ?
C13 C14 1.451(2) . ?
C14 C15 1.390(3) . ?
C14 C27 1.450(3) . ?
C15 C16 1.452(3) . ?
C15 C6 1.456(2) 3_666 ?
C16 C17 1.395(2) . ?
C16 C8 1.453(2) 3_666 ?
C17 C18 1.446(2) . ?
C17 C28 1.452(2) . ?
C18 C19 1.446(2) . ?
C19 C20 1.395(3) . ?
C19 C29 1.462(3) . ?
C20 C21 1.446(3) . ?
C21 C22 1.386(3) . ?
C22 C23 1.441(3) . ?
C22 C30 1.450(2) . ?
C23 C24 1.464(2) . ?
C25 C26 1.388(2) . ?
C25 C30 1.449(2) . ?
C25 C24 1.4494(19) . ?
C26 C27 1.452(2) . ?
C27 C28 1.386(3) . ?
C28 C29 1.450(2) . ?
C29 C30 1.390(2) . ?
C24 C38 1.285(5) 3_666 ?
C24 C40 1.483(5) 3_666 ?
C24 C31 1.546(4) . ?
C31 C48 1.3496 . ?
C31 C32 1.4454 . ?
C32 C33 1.3906 . ?
C32 C41 1.450(9) 3_666 ?
C33 C34 1.4436 . ?
C33 C50 1.4481 . ?
C34 C43 1.371(9) 3_666 ?
C34 C35 1.4774 . ?
C35 C36 1.3850 . ?
C35 C51 1.4749 . ?
C36 C37 1.4494 . ?
C36 C45 1.453(8) 3_666 ?
C37 C53 1.4036 . ?
C37 C38 1.4441 . ?
C38 C24 1.285(5) 3_666 ?
C38 C46 1.453(9) 3_666 ?
C40 C54 1.3856 . ?
C40 C41 1.4475 . ?
C40 C24 1.483(5) 3_666 ?
C41 C42 1.3960 . ?
C41 C32 1.450(10) 3_666 ?
C42 C43 1.4436 . ?
C42 C56 1.4534 . ?
C43 C34 1.371(11) 3_666 ?
C43 C44 1.4513 . ?
C44 C45 1.3897 . ?
C44 C57 1.4451 . ?
C45 C36 1.453(10) 3_666 ?
C45 C46 1.4614 . ?
C46 C47 1.3702 . ?
C46 C38 1.453(9) 3_666 ?
C47 C58 1.4425 . ?
C47 C48 1.4700 . ?
C48 C49 1.4355 . ?
C49 C50 1.4043 . ?
C49 C59 1.4675 . ?
C50 C51 1.4361 . ?
C51 C52 1.3833 . ?
C52 C60 1.4452 . ?
C52 C53 1.4496 . ?
C53 C54 1.4443 . ?
C54 C55 1.4605 . ?
C55 C56 1.3782 . ?
C55 C60 1.4629 . ?
C56 C57 1.4627 . ?
C57 C58 1.3802 . ?
C58 C59 1.4515 . ?
C59 C60 1.3748 . ?
C61 C62 1.381(2) . ?
C61 C66 1.384(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C69 1.384(2) 3_667 ?
C67 C68 1.386(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.387(2) . ?
C68 H68 0.9500 . ?
C69 C67 1.384(2) 3_667 ?
C69 H69 0.9500 . ?
 
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
C18 C1 C9 120.09(15) . 3_666 ?
C18 C1 C2 119.69(16) . . ?
C9 C1 C2 108.24(15) 3_666 . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 C11 119.9(2) . 3_666 ?
C1 C2 C11 107.15(17) . 3_666 ?
C2 C3 C4 120.9(2) . . ?
C2 C3 C20 119.7(3) . . ?
C4 C3 C20 107.60(19) . . ?
C13 C4 C5 120.18(15) 3_666 . ?
C13 C4 C3 119.52(18) 3_666 . ?
C5 C4 C3 108.45(17) . . ?
C6 C5 C4 120.02(15) . . ?
C6 C5 C21 119.66(15) . . ?
C4 C5 C21 108.07(15) . . ?
C5 C6 C7 120.18(14) . . ?
C5 C6 C15 119.97(16) . 3_666 ?
C7 C6 C15 107.86(16) . 3_666 ?
C23 C7 C8 119.75(14) . . ?
C23 C7 C6 119.80(15) . . ?
C8 C7 C6 108.24(14) . . ?
C9 C8 C7 120.44(14) . . ?
C9 C8 C16 119.89(14) . 3_666 ?
C7 C8 C16 107.95(14) . 3_666 ?
C8 C9 C1 120.09(14) . 3_666 ?
C8 C9 C10 119.89(15) . . ?
C1 C9 C10 108.19(16) 3_666 . ?
C24 C10 C11 120.4(2) . . ?
C24 C10 C9 120.17(19) . . ?
C11 C10 C9 107.35(17) . . ?
C12 C11 C10 119.46(17) . . ?
C12 C11 C2 119.48(17) . 3_666 ?
C10 C11 C2 109.1(2) . 3_666 ?
C11 C12 C13 120.17(13) . . ?
C11 C12 C26 120.15(19) . . ?
C13 C12 C26 107.95(16) . . ?
C4 C13 C14 120.03(17) 3_666 . ?
C4 C13 C12 120.05(14) 3_666 . ?
C14 C13 C12 107.90(15) . . ?
C15 C14 C27 119.98(16) . . ?
C15 C14 C13 119.82(17) . . ?
C27 C14 C13 108.20(19) . . ?
C14 C15 C16 119.85(14) . . ?
C14 C15 C6 119.97(18) . 3_666 ?
C16 C15 C6 107.86(16) . 3_666 ?
C17 C16 C15 120.09(14) . . ?
C17 C16 C8 120.00(14) . 3_666 ?
C15 C16 C8 108.08(14) . 3_666 ?
C16 C17 C18 119.69(14) . . ?
C16 C17 C28 119.80(14) . . ?
C18 C17 C28 108.63(13) . . ?
C1 C18 C17 120.24(14) . . ?
C1 C18 C19 119.71(16) . . ?
C17 C18 C19 108.07(15) . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 C29 119.29(16) . . ?
C18 C19 C29 107.71(14) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 C3 119.4(2) . . ?
C21 C20 C3 108.5(3) . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 C5 119.99(16) . . ?
C20 C21 C5 107.4(2) . . ?
C21 C22 C23 120.55(18) . . ?
C21 C22 C30 119.72(16) . . ?
C23 C22 C30 107.63(15) . . ?
C7 C23 C22 119.82(16) . . ?
C7 C23 C24 119.57(15) . . ?
C22 C23 C24 108.73(18) . . ?
C26 C25 C30 120.20(13) . . ?
C26 C25 C24 119.41(13) . . ?
C30 C25 C24 108.35(13) . . ?
C25 C26 C27 120.16(16) . . ?
C25 C26 C12 119.81(16) . . ?
C27 C26 C12 107.92(18) . . ?
C28 C27 C14 120.33(15) . . ?
C28 C27 C26 119.50(18) . . ?
C14 C27 C26 108.0(2) . . ?
C27 C28 C29 120.50(14) . . ?
C27 C28 C17 119.95(14) . . ?
C29 C28 C17 107.48(13) . . ?
C30 C29 C28 119.88(14) . . ?
C30 C29 C19 119.95(13) . . ?
C28 C29 C19 108.11(13) . . ?
C29 C30 C25 119.76(14) . . ?
C29 C30 C22 120.29(13) . . ?
C25 C30 C22 108.31(14) . . ?
C10 C24 C25 120.77(16) . . ?
C10 C24 C23 120.18(17) . . ?
C25 C24 C23 106.99(13) . . ?
C38 C24 C40 122.6(4) 3_666 3_666 ?
C38 C24 C31 122.06(17) 3_666 . ?
C40 C24 C31 101.9(2) 3_666 . ?
C48 C31 C32 121.2 . . ?
C48 C31 C24 117.15(17) . . ?
C32 C31 C24 110.33(18) . . ?
C33 C32 C31 120.8 . . ?
C33 C32 C41 119.0(4) . 3_666 ?
C31 C32 C41 107.5(4) . 3_666 ?
C32 C33 C34 120.5 . . ?
C32 C33 C50 118.7 . . ?
C34 C33 C50 108.9 . . ?
C43 C34 C33 120.5(4) 3_666 . ?
C43 C34 C35 121.4(4) 3_666 . ?
C33 C34 C35 106.4 . . ?
C36 C35 C51 119.9 . . ?
C36 C35 C34 119.0 . . ?
C51 C35 C34 108.7 . . ?
C35 C36 C37 119.0 . . ?
C35 C36 C45 118.9(4) . 3_666 ?
C37 C36 C45 109.9(4) . 3_666 ?
C53 C37 C38 119.7 . . ?
C53 C37 C36 121.4 . . ?
C38 C37 C36 107.0 . . ?
C24 C38 C37 120.57(18) 3_666 . ?
C24 C38 C46 120.6(5) 3_666 3_666 ?
C37 C38 C46 108.5(4) . 3_666 ?
C54 C40 C41 118.9 . . ?
C54 C40 C24 117.87(17) . 3_666 ?
C41 C40 C24 111.4(2) . 3_666 ?
C42 C41 C40 119.4 . . ?
C42 C41 C32 119.8(4) . 3_666 ?
C40 C41 C32 108.8(4) . 3_666 ?
C41 C42 C43 120.3 . . ?
C41 C42 C56 121.5 . . ?
C43 C42 C56 106.8 . . ?
C34 C43 C42 119.8(4) 3_666 . ?
C34 C43 C44 119.7(4) 3_666 . ?
C42 C43 C44 108.3 . . ?
C45 C44 C57 119.8 . . ?
C45 C44 C43 118.9 . . ?
C57 C44 C43 109.3 . . ?
C44 C45 C36 122.1(4) . 3_666 ?
C44 C45 C46 119.4 . . ?
C36 C45 C46 106.1(4) 3_666 . ?
C47 C46 C38 119.3(3) . 3_666 ?
C47 C46 C45 120.2 . . ?
C38 C46 C45 108.5(4) 3_666 . ?
C46 C47 C58 120.2 . . ?
C46 C47 C48 121.4 . . ?
C58 C47 C48 106.3 . . ?
C31 C48 C49 118.8 . . ?
C31 C48 C47 119.4 . . ?
C49 C48 C47 109.8 . . ?
C50 C49 C48 121.7 . . ?
C50 C49 C59 119.1 . . ?
C48 C49 C59 106.8 . . ?
C49 C50 C51 119.7 . . ?
C49 C50 C33 118.8 . . ?
C51 C50 C33 109.6 . . ?
C52 C51 C50 120.8 . . ?
C52 C51 C35 120.6 . . ?
C50 C51 C35 106.4 . . ?
C51 C52 C60 119.9 . . ?
C51 C52 C53 119.8 . . ?
C60 C52 C53 108.3 . . ?
C37 C53 C54 119.3 . . ?
C37 C53 C52 119.3 . . ?
C54 C53 C52 109.4 . . ?
C40 C54 C53 119.8 . . ?
C40 C54 C55 121.7 . . ?
C53 C54 C55 106.3 . . ?
C56 C55 C54 119.4 . . ?
C56 C55 C60 119.3 . . ?
C54 C55 C60 109.2 . . ?
C55 C56 C42 119.1 . . ?
C55 C56 C57 118.9 . . ?
C42 C56 C57 109.7 . . ?
C58 C57 C44 120.2 . . ?
C58 C57 C56 121.8 . . ?
C44 C57 C56 105.8 . . ?
C57 C58 C47 120.2 . . ?
C57 C58 C59 118.9 . . ?
C47 C58 C59 109.1 . . ?
C60 C59 C58 119.9 . . ?
C60 C59 C49 120.1 . . ?
C58 C59 C49 108.0 . . ?
C59 C60 C52 120.4 . . ?
C59 C60 C55 121.2 . . ?
C52 C60 C55 106.8 . . ?
C62 C61 C66 119.92(14) . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 C63 119.94(13) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.09(14) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 119.83(14) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 120.17(14) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 120.04(15) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C69 C67 C68 119.99(15) 3_667 . ?
C69 C67 H67 120.0 3_667 . ?
C68 C67 H67 120.0 . . ?
C67 C68 C69 119.94(14) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C69 C68 120.07(15) 3_667 . ?
C67 C69 H69 120.0 3_667 . ?
C68 C69 H69 120.0 . . ?
 
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
C9 C1 C2 C3 141.94(15) 3_666 . . . ?
C18 C1 C2 C11 -142.94(14) . . . 3_666 ?
C9 C1 C2 C11 -0.24(16) 3_666 . . 3_666 ?
C1 C2 C3 C4 -137.47(17) . . . . ?
C11 C2 C3 C4 0.0(2) 3_666 . . . ?
C1 C2 C3 C20 0.8(2) . . . . ?
C11 C2 C3 C20 138.25(18) 3_666 . . . ?
C2 C3 C4 C13 -0.3(2) . . . 3_666 ?
C20 C3 C4 C13 -142.92(14) . . . 3_666 ?
C2 C3 C4 C5 142.64(15) . . . . ?
C20 C3 C4 C5 0.02(16) . . . . ?
C13 C4 C5 C6 0.3(2) 3_666 . . . ?
C3 C4 C5 C6 -142.37(14) . . . . ?
C13 C4 C5 C21 142.44(14) 3_666 . . . ?
C3 C4 C5 C21 -0.21(16) . . . . ?
C4 C5 C6 C7 137.78(14) . . . . ?
C21 C5 C6 C7 -0.1(2) . . . . ?
C4 C5 C6 C15 -0.4(2) . . . 3_666 ?
C21 C5 C6 C15 -138.22(14) . . . 3_666 ?
C5 C6 C7 C23 0.0(2) . . . . ?
C15 C6 C7 C23 142.61(14) 3_666 . . . ?
C5 C6 C7 C8 -142.27(13) . . . . ?
C15 C6 C7 C8 0.35(15) 3_666 . . . ?
C23 C7 C8 C9 0.4(2) . . . . ?
C6 C7 C8 C9 142.69(13) . . . . ?
C23 C7 C8 C16 -142.53(13) . . . 3_666 ?
C6 C7 C8 C16 -0.25(15) . . . 3_666 ?
C7 C8 C9 C1 -138.58(14) . . . 3_666 ?
C16 C8 C9 C1 0.0(2) 3_666 . . 3_666 ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C16 C8 C9 C10 138.53(14) 3_666 . . . ?
C8 C9 C10 C24 -0.2(2) . . . . ?
C1 C9 C10 C24 142.70(14) 3_666 . . . ?
C8 C9 C10 C11 -142.82(14) . . . . ?
C1 C9 C10 C11 0.07(16) 3_666 . . . ?
C24 C10 C11 C12 0.1(2) . . . . ?
C9 C10 C11 C12 142.59(15) . . . . ?
C24 C10 C11 C2 -142.45(16) . . . 3_666 ?
C9 C10 C11 C2 0.07(16) . . . 3_666 ?
C10 C11 C12 C13 -138.62(15) . . . . ?
C2 C11 C12 C13 0.0(2) 3_666 . . . ?
C10 C11 C12 C26 0.0(2) . . . . ?
C2 C11 C12 C26 138.62(15) 3_666 . . . ?
C11 C12 C13 C4 0.3(2) . . . 3_666 ?
C26 C12 C13 C4 -142.78(13) . . . 3_666 ?
C11 C12 C13 C14 142.86(13) . . . . ?
C26 C12 C13 C14 -0.18(15) . . . . ?
C4 C13 C14 C15 0.1(2) 3_666 . . . ?
C12 C13 C14 C15 -142.54(14) . . . . ?
C4 C13 C14 C27 142.69(15) 3_666 . . . ?
C12 C13 C14 C27 0.08(16) . . . . ?
C27 C14 C15 C16 -0.57(19) . . . . ?
C13 C14 C15 C16 137.69(15) . . . . ?
C27 C14 C15 C6 -138.23(14) . . . 3_666 ?
C13 C14 C15 C6 0.0(2) . . . 3_666 ?
C14 C15 C16 C17 0.5(2) . . . . ?
C6 C15 C16 C17 142.68(13) 3_666 . . . ?
C14 C15 C16 C8 -142.35(13) . . . 3_666 ?
C6 C15 C16 C8 -0.17(16) 3_666 . . 3_666 ?
C15 C16 C17 C18 -138.83(14) . . . . ?
C8 C16 C17 C18 -0.3(2) 3_666 . . . ?
C15 C16 C17 C28 -0.22(19) . . . . ?
C8 C16 C17 C28 138.26(14) 3_666 . . . ?
C9 C1 C18 C17 0.0(2) 3_666 . . . ?
C2 C1 C18 C17 138.29(14) . . . . ?
C9 C1 C18 C19 -138.27(15) 3_666 . . . ?
C2 C1 C18 C19 0.0(2) . . . . ?
C16 C17 C18 C1 0.2(2) . . . . ?
C28 C17 C18 C1 -142.50(13) . . . . ?
C16 C17 C18 C19 142.77(13) . . . . ?
C28 C17 C18 C19 0.03(15) . . . . ?
C1 C18 C19 C20 0.7(2) . . . . ?
C17 C18 C19 C20 -142.09(15) . . . . ?
C1 C18 C19 C29 142.70(14) . . . . ?
C17 C18 C19 C29 -0.06(15) . . . . ?
C18 C19 C20 C21 137.89(17) . . . . ?
C29 C19 C20 C21 0.1(2) . . . . ?
C18 C19 C20 C3 -0.7(2) . . . . ?
C29 C19 C20 C3 -138.44(16) . . . . ?
C2 C3 C20 C19 -0.1(2) . . . . ?
C4 C3 C20 C19 143.09(15) . . . . ?
C2 C3 C20 C21 -142.97(17) . . . . ?
C4 C3 C20 C21 0.18(17) . . . . ?
C19 C20 C21 C22 -0.4(2) . . . . ?
C3 C20 C21 C22 142.16(17) . . . . ?
C19 C20 C21 C5 -142.87(16) . . . . ?
C3 C20 C21 C5 -0.31(17) . . . . ?
C6 C5 C21 C22 -0.1(2) . . . . ?
C4 C5 C21 C22 -142.38(14) . . . . ?
C6 C5 C21 C20 142.64(14) . . . . ?
C4 C5 C21 C20 0.32(17) . . . . ?
C20 C21 C22 C23 -137.58(17) . . . . ?
C5 C21 C22 C23 0.3(2) . . . . ?
C20 C21 C22 C30 0.3(2) . . . . ?
C5 C21 C22 C30 138.15(14) . . . . ?
C8 C7 C23 C22 138.16(14) . . . . ?
C6 C7 C23 C22 0.2(2) . . . . ?
C8 C7 C23 C24 -0.5(2) . . . . ?
C6 C7 C23 C24 -138.45(14) . . . . ?
C21 C22 C23 C7 -0.3(2) . . . . ?
C30 C22 C23 C7 -142.66(14) . . . . ?
C21 C22 C23 C24 142.32(14) . . . . ?
C30 C22 C23 C24 -0.03(15) . . . . ?
C30 C25 C26 C27 0.32(19) . . . . ?
C24 C25 C26 C27 138.57(13) . . . . ?
C30 C25 C26 C12 -137.67(14) . . . . ?
C24 C25 C26 C12 0.58(19) . . . . ?
C11 C12 C26 C25 -0.3(2) . . . . ?
C13 C12 C26 C25 142.75(14) . . . . ?
C11 C12 C26 C27 -142.84(15) . . . . ?
C13 C12 C26 C27 0.21(16) . . . . ?
C15 C14 C27 C28 0.38(19) . . . . ?
C13 C14 C27 C28 -142.17(13) . . . . ?
C15 C14 C27 C26 142.60(14) . . . . ?
C13 C14 C27 C26 0.05(16) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C12 C26 C27 C28 142.43(14) . . . . ?
C25 C26 C27 C14 -142.55(15) . . . . ?
C12 C26 C27 C14 -0.16(16) . . . . ?
C14 C27 C28 C29 137.77(14) . . . . ?
C26 C27 C28 C29 -0.2(2) . . . . ?
C14 C27 C28 C17 -0.11(19) . . . . ?
C26 C27 C28 C17 -138.10(14) . . . . ?
C16 C17 C28 C27 0.03(19) . . . . ?
C18 C17 C28 C27 142.72(13) . . . . ?
C16 C17 C28 C29 -142.67(13) . . . . ?
C18 C17 C28 C29 0.01(15) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C17 C28 C29 C30 142.49(13) . . . . ?
C27 C28 C29 C19 -142.51(13) . . . . ?
C17 C28 C29 C19 -0.05(14) . . . . ?
C20 C19 C29 C30 0.3(2) . . . . ?
C18 C19 C29 C30 -142.44(13) . . . . ?
C20 C19 C29 C28 142.77(13) . . . . ?
C18 C19 C29 C28 0.07(15) . . . . ?
C28 C29 C30 C25 0.34(19) . . . . ?
C19 C29 C30 C25 138.49(13) . . . . ?
C28 C29 C30 C22 -138.51(13) . . . . ?
C19 C29 C30 C22 -0.36(19) . . . . ?
C26 C25 C30 C29 -0.52(19) . . . . ?
C24 C25 C30 C29 -142.84(12) . . . . ?
C26 C25 C30 C22 142.72(13) . . . . ?
C24 C25 C30 C22 0.39(14) . . . . ?
C21 C22 C30 C29 0.1(2) . . . . ?
C23 C22 C30 C29 142.78(13) . . . . ?
C21 C22 C30 C25 -142.94(14) . . . . ?
C23 C22 C30 C25 -0.23(15) . . . . ?
C11 C10 C24 C38 130.6(3) . . . 3_666 ?
C9 C10 C24 C38 -7.2(3) . . . 3_666 ?
C11 C10 C24 C25 0.2(2) . . . . ?
C9 C10 C24 C25 -137.58(15) . . . . ?
C11 C10 C24 C23 137.92(16) . . . . ?
C9 C10 C24 C23 0.1(2) . . . . ?
C11 C10 C24 C40 152.5(8) . . . 3_666 ?
C9 C10 C24 C40 14.7(7) . . . 3_666 ?
C11 C10 C24 C31 -7.60(19) . . . . ?
C9 C10 C24 C31 -145.41(15) . . . . ?
C26 C25 C24 C38 -147.6(2) . . . 3_666 ?
C30 C25 C24 C38 -5.0(2) . . . 3_666 ?
C26 C25 C24 C10 -0.55(19) . . . . ?
C30 C25 C24 C10 142.12(13) . . . . ?
C26 C25 C24 C23 -143.08(12) . . . . ?
C30 C25 C24 C23 -0.40(14) . . . . ?
C26 C25 C24 C40 -8.4(3) . . . 3_666 ?
C30 C25 C24 C40 134.3(3) . . . 3_666 ?
C26 C25 C24 C31 14.5(2) . . . . ?
C30 C25 C24 C31 157.2(3) . . . . ?
C7 C23 C24 C38 160.3(6) . . . 3_666 ?
C22 C23 C24 C38 17.5(6) . . . 3_666 ?
C7 C23 C24 C10 0.2(2) . . . . ?
C22 C23 C24 C10 -142.52(13) . . . . ?
C7 C23 C24 C25 143.01(13) . . . . ?
C22 C23 C24 C25 0.27(14) . . . . ?
C7 C23 C24 C40 -3.1(2) . . . 3_666 ?
C22 C23 C24 C40 -145.86(18) . . . 3_666 ?
C7 C23 C24 C31 126.4(2) . . . . ?
C22 C23 C24 C31 -16.3(3) . . . . ?
C38 C24 C31 C48 3.83(18) 3_666 . . . ?
C10 C24 C31 C48 149.72(13) . . . . ?
C25 C24 C31 C48 -17.38(15) . . . . ?
C23 C24 C31 C48 14.0(3) . . . . ?
C40 C24 C31 C48 145.3(3) 3_666 . . . ?
C38 C24 C31 C32 -140.4(2) 3_666 . . . ?
C10 C24 C31 C32 5.50(12) . . . . ?
C25 C24 C31 C32 -161.6(2) . . . . ?
C23 C24 C31 C32 -130.3(2) . . . . ?
C40 C24 C31 C32 1.13(17) 3_666 . . . ?
C48 C31 C32 C33 -1.7 . . . . ?
C24 C31 C32 C33 140.84(15) . . . . ?
C48 C31 C32 C41 -143.0(3) . . . 3_666 ?
C24 C31 C32 C41 -0.5(2) . . . 3_666 ?
C31 C32 C33 C34 -136.9 . . . . ?
C41 C32 C33 C34 0.1(4) 3_666 . . . ?
C31 C32 C33 C50 1.8 . . . . ?
C41 C32 C33 C50 138.8(4) 3_666 . . . ?
C32 C33 C34 C43 -0.3(4) . . . 3_666 ?
C50 C33 C34 C43 -142.6(4) . . . 3_666 ?
C32 C33 C34 C35 143.1 . . . . ?
C50 C33 C34 C35 0.8 . . . . ?
C43 C34 C35 C36 -0.4(4) 3_666 . . . ?
C33 C34 C35 C36 -143.4 . . . . ?
C43 C34 C35 C51 141.7(4) 3_666 . . . ?
C33 C34 C35 C51 -1.4 . . . . ?
C51 C35 C36 C37 0.1 . . . . ?
C34 C35 C36 C37 137.9 . . . . ?
C51 C35 C36 C45 -138.6(4) . . . 3_666 ?
C34 C35 C36 C45 -0.7(4) . . . 3_666 ?
C35 C36 C37 C53 -0.4 . . . . ?
C45 C36 C37 C53 141.6(3) 3_666 . . . ?
C35 C36 C37 C38 -143.0 . . . . ?
C45 C36 C37 C38 -1.0(3) 3_666 . . . ?
C53 C37 C38 C24 2.1(2) . . . 3_666 ?
C36 C37 C38 C24 145.5(2) . . . 3_666 ?
C53 C37 C38 C46 -143.1(4) . . . 3_666 ?
C36 C37 C38 C46 0.3(4) . . . 3_666 ?
C54 C40 C41 C42 -0.7 . . . . ?
C24 C40 C41 C42 141.45(15) 3_666 . . . ?
C54 C40 C41 C32 -143.4(3) . . . 3_666 ?
C24 C40 C41 C32 -1.2(3) 3_666 . . 3_666 ?
C40 C41 C42 C43 -138.8 . . . . ?
C32 C41 C42 C43 -0.3(4) 3_666 . . . ?
C40 C41 C42 C56 -0.2 . . . . ?
C32 C41 C42 C56 138.3(4) 3_666 . . . ?
C41 C42 C43 C34 0.5(4) . . . 3_666 ?
C56 C42 C43 C34 -143.4(4) . . . 3_666 ?
C41 C42 C43 C44 142.9 . . . . ?
C56 C42 C43 C44 -1.1 . . . . ?
C34 C43 C44 C45 -0.2(4) 3_666 . . . ?
C42 C43 C44 C45 -142.6 . . . . ?
C34 C43 C44 C57 142.4(4) 3_666 . . . ?
C42 C43 C44 C57 0.0 . . . . ?
C57 C44 C45 C36 -137.3(4) . . . 3_666 ?
C43 C44 C45 C36 1.4(4) . . . 3_666 ?
C57 C44 C45 C46 -0.5 . . . . ?
C43 C44 C45 C46 138.2 . . . . ?
C44 C45 C46 C47 0.5 . . . . ?
C36 C45 C46 C47 143.4(3) 3_666 . . . ?
C44 C45 C46 C38 -141.8(3) . . . 3_666 ?
C36 C45 C46 C38 1.10(19) 3_666 . . 3_666 ?
C38 C46 C47 C58 138.0(4) 3_666 . . . ?
C45 C46 C47 C58 -0.4 . . . . ?
C38 C46 C47 C48 0.6(4) 3_666 . . . ?
C45 C46 C47 C48 -137.8 . . . . ?
C32 C31 C48 C49 0.0 . . . . ?
C24 C31 C48 C49 -140.13(18) . . . . ?
C32 C31 C48 C47 138.9 . . . . ?
C24 C31 C48 C47 -1.27(18) . . . . ?
C46 C47 C48 C31 -0.7 . . . . ?
C58 C47 C48 C31 -143.2 . . . . ?
C46 C47 C48 C49 141.5 . . . . ?
C58 C47 C48 C49 -1.0 . . . . ?
C31 C48 C49 C50 1.5 . . . . ?
C47 C48 C49 C50 -140.9 . . . . ?
C31 C48 C49 C59 143.2 . . . . ?
C47 C48 C49 C59 0.7 . . . . ?
C48 C49 C50 C51 137.6 . . . . ?
C59 C49 C50 C51 0.4 . . . . ?
C48 C49 C50 C33 -1.4 . . . . ?
C59 C49 C50 C33 -138.6 . . . . ?
C32 C33 C50 C49 -0.3 . . . . ?
C34 C33 C50 C49 142.8 . . . . ?
C32 C33 C50 C51 -143.1 . . . . ?
C34 C33 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 -0.7 . . . . ?
C33 C50 C51 C52 141.6 . . . . ?
C49 C50 C51 C35 -143.2 . . . . ?
C33 C50 C51 C35 -0.9 . . . . ?
C36 C35 C51 C52 0.5 . . . . ?
C34 C35 C51 C52 -141.2 . . . . ?
C36 C35 C51 C50 143.1 . . . . ?
C34 C35 C51 C50 1.4 . . . . ?
C50 C51 C52 C60 0.4 . . . . ?
C35 C51 C52 C60 137.7 . . . . ?
C50 C51 C52 C53 -137.9 . . . . ?
C35 C51 C52 C53 -0.6 . . . . ?
C38 C37 C53 C54 -0.5 . . . . ?
C36 C37 C53 C54 -138.5 . . . . ?
C38 C37 C53 C52 138.2 . . . . ?
C36 C37 C53 C52 0.2 . . . . ?
C51 C52 C53 C37 0.3 . . . . ?
C60 C52 C53 C37 -142.3 . . . . ?
C51 C52 C53 C54 142.7 . . . . ?
C60 C52 C53 C54 0.2 . . . . ?
C41 C40 C54 C53 138.7 . . . . ?
C24 C40 C54 C53 -1.07(19) 3_666 . . . ?
C41 C40 C54 C55 1.5 . . . . ?
C24 C40 C54 C55 -138.21(19) 3_666 . . . ?
C37 C53 C54 C40 0.1 . . . . ?
C52 C53 C54 C40 -142.3 . . . . ?
C37 C53 C54 C55 143.0 . . . . ?
C52 C53 C54 C55 0.6 . . . . ?
C40 C54 C55 C56 -1.4 . . . . ?
C53 C54 C55 C56 -143.5 . . . . ?
C40 C54 C55 C60 140.9 . . . . ?
C53 C54 C55 C60 -1.2 . . . . ?
C54 C55 C56 C42 0.5 . . . . ?
C60 C55 C56 C42 -138.1 . . . . ?
C54 C55 C56 C57 139.0 . . . . ?
C60 C55 C56 C57 0.4 . . . . ?
C41 C42 C56 C55 0.3 . . . . ?
C43 C42 C56 C55 143.7 . . . . ?
C41 C42 C56 C57 -141.6 . . . . ?
C43 C42 C56 C57 1.7 . . . . ?
C45 C44 C57 C58 0.3 . . . . ?
C43 C44 C57 C58 -142.0 . . . . ?
C45 C44 C57 C56 143.3 . . . . ?
C43 C44 C57 C56 1.0 . . . . ?
C55 C56 C57 C58 -1.4 . . . . ?
C42 C56 C57 C58 140.6 . . . . ?
C55 C56 C57 C44 -143.7 . . . . ?
C42 C56 C57 C44 -1.7 . . . . ?
C44 C57 C58 C47 -0.1 . . . . ?
C56 C57 C58 C47 -137.2 . . . . ?
C44 C57 C58 C59 138.7 . . . . ?
C56 C57 C58 C59 1.6 . . . . ?
C46 C47 C58 C57 0.2 . . . . ?
C48 C47 C58 C57 143.2 . . . . ?
C46 C47 C58 C59 -142.2 . . . . ?
C48 C47 C58 C59 0.8 . . . . ?
C57 C58 C59 C60 -0.8 . . . . ?
C47 C58 C59 C60 142.1 . . . . ?
C57 C58 C59 C49 -143.3 . . . . ?
C47 C58 C59 C49 -0.4 . . . . ?
C50 C49 C59 C60 0.2 . . . . ?
C48 C49 C59 C60 -142.7 . . . . ?
C50 C49 C59 C58 142.6 . . . . ?
C48 C49 C59 C58 -0.2 . . . . ?
C58 C59 C60 C52 -138.6 . . . . ?
C49 C59 C60 C52 -0.5 . . . . ?
C58 C59 C60 C55 -0.2 . . . . ?
C49 C59 C60 C55 137.9 . . . . ?
C51 C52 C60 C59 0.2 . . . . ?
C53 C52 C60 C59 142.7 . . . . ?
C51 C52 C60 C55 -143.4 . . . . ?
C53 C52 C60 C55 -0.9 . . . . ?
C56 C55 C60 C59 0.4 . . . . ?
C54 C55 C60 C59 -142.0 . . . . ?
C56 C55 C60 C52 143.6 . . . . ?
C54 C55 C60 C52 1.3 . . . . ?
C66 C61 C62 C63 0.5(2) . . . . ?
C61 C62 C63 C64 -0.6(2) . . . . ?
C62 C63 C64 C65 0.2(2) . . . . ?
C63 C64 C65 C66 0.1(2) . . . . ?
C64 C65 C66 C61 -0.2(3) . . . . ?
C62 C61 C66 C65 -0.2(2) . . . . ?
C69 C67 C68 C69 0.1(2) 3_667 . . . ?
C67 C68 C69 C67 -0.1(2) . . . 3_667 ?
 
_refine_diff_density_max    0.367
_refine_diff_density_min   -0.268
_refine_diff_density_rms    0.050

_shelxl_version_number 2014-3



