# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                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_120330a_0m
_database_code_depnum_ccdc_archive 'CCDC 911183'
#TrackingRef '120330a_0m.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H30 Br4 F8'
_chemical_formula_weight         1150.42
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   6.9513(10)
_cell_length_b                   8.9349(13)
_cell_length_c                   17.922(2)
_cell_angle_alpha                83.047(2)
_cell_angle_beta                 84.916(2)
_cell_angle_gamma                79.039(2)
_cell_volume                     1082.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1888
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      26.37
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             566
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3766
_exptl_absorpt_correction_T_max  0.6589
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      110(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5369
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3798
_reflns_number_gt                3057
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0332P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         3798
_refine_ls_number_parameters     307
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.010
_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
Br1 Br 0.99040(4) 0.21908(4) 0.012102(16) 0.02269(10) Uani 1 1 d . . .
Br2 Br 0.76951(5) 0.24094(4) 0.372573(16) 0.03002(11) Uani 1 1 d . . .
C1 C 0.9380(4) 0.2289(3) 0.11571(15) 0.0172(6) Uani 1 1 d U . .
C2 C 0.9815(4) 0.0987(3) 0.16605(16) 0.0184(7) Uani 1 1 d U . .
C3 C 0.9342(4) 0.1039(3) 0.24188(16) 0.0192(7) Uani 1 1 d U . .
C4 C 0.8424(4) 0.2376(3) 0.26990(16) 0.0183(7) Uani 1 1 d U . .
C5 C 0.8006(4) 0.3690(3) 0.21998(16) 0.0175(6) Uani 1 1 d U . .
C6 C 0.8494(4) 0.3643(3) 0.14396(15) 0.0165(6) Uani 1 1 d U . .
C7 C 0.4329(4) 0.1536(3) 0.19747(16) 0.0174(6) Uani 1 1 d U . .
C8 C 0.4692(4) 0.0218(3) 0.24922(17) 0.0230(7) Uani 1 1 d U . .
H8 H 0.4329 0.0292 0.3012 0.028 Uiso 1 1 calc R . .
C9 C 0.5558(5) -0.1168(4) 0.22592(18) 0.0282(8) Uani 1 1 d U . .
H9 H 0.5766 -0.2047 0.2618 0.034 Uiso 1 1 calc R . .
C10 C 0.6146(4) -0.1315(4) 0.14958(18) 0.0269(7) Uani 1 1 d U . .
H10 H 0.6761 -0.2280 0.1340 0.032 Uiso 1 1 calc R . .
C11 C 0.5820(4) -0.0047(4) 0.09826(17) 0.0220(7) Uani 1 1 d U . .
H11 H 0.6215 -0.0140 0.0466 0.026 Uiso 1 1 calc R . .
C12 C 0.4910(4) 0.1396(3) 0.12040(16) 0.0166(6) Uani 1 1 d U . .
C13 C 0.4547(4) 0.2714(4) 0.06617(17) 0.0222(7) Uani 1 1 d U . .
H13 H 0.4920 0.2609 0.0145 0.027 Uiso 1 1 calc R . .
C14 C 0.3692(4) 0.4098(4) 0.08664(16) 0.0222(7) Uani 1 1 d U . .
H14 H 0.3474 0.4949 0.0492 0.027 Uiso 1 1 calc R . .
C15 C 0.3106(4) 0.4312(3) 0.16329(17) 0.0220(7) Uani 1 1 d U . .
C16 C 0.2202(5) 0.5758(4) 0.18484(19) 0.0302(8) Uani 1 1 d U . .
H16 H 0.2010 0.6613 0.1475 0.036 Uiso 1 1 calc R . .
C17 C 0.1595(5) 0.5964(4) 0.2580(2) 0.0348(9) Uani 1 1 d U . .
H17 H 0.0973 0.6947 0.2712 0.042 Uiso 1 1 calc R . .
C18 C 0.1896(5) 0.4715(4) 0.31312(19) 0.0330(8) Uani 1 1 d U . .
H18 H 0.1481 0.4854 0.3642 0.040 Uiso 1 1 calc R . .
C19 C 0.2782(4) 0.3289(4) 0.29473(17) 0.0229(7) Uani 1 1 d U . .
H19 H 0.2978 0.2455 0.3332 0.027 Uiso 1 1 calc R . .
C20 C 0.3405(4) 0.3046(3) 0.21969(16) 0.0179(6) Uani 1 1 d U . .
C21 C 0.4483(7) 0.9424(4) 0.4769(2) 0.0237(15) Uani 0.50 1 d PGU A -1
C22 C 0.2833(5) 0.9166(5) 0.4455(3) 0.0287(17) Uani 0.50 1 d PGU A -1
H22 H 0.1670 0.9922 0.4450 0.034 Uiso 0.50 1 calc PR A -1
C23 C 0.2884(6) 0.7800(5) 0.4149(3) 0.0323(16) Uani 0.50 1 d PGU A -1
H23 H 0.1757 0.7624 0.3934 0.039 Uiso 0.50 1 calc PR A -1
C24 C 0.4586(7) 0.6694(4) 0.4157(3) 0.0301(16) Uani 0.50 1 d PGU A -1
H24 H 0.4622 0.5761 0.3948 0.036 Uiso 0.50 1 calc PR A -1
C25 C 0.6236(6) 0.6952(4) 0.4471(3) 0.0306(16) Uani 0.50 1 d PGU A -1
H25 H 0.7399 0.6196 0.4476 0.037 Uiso 0.50 1 calc PR A -1
C26 C 0.6184(5) 0.8318(5) 0.4777(2) 0.0257(15) Uani 0.50 1 d PGDU A -1
C27 C 0.7821(8) 0.8572(7) 0.5110(3) 0.0294(16) Uani 0.50 1 d PDU A -1
H27 H 0.8982 0.7814 0.5108 0.035 Uiso 0.50 1 calc PR A -1
C28 C 0.7799(10) 0.9897(7) 0.5442(3) 0.0278(16) Uani 0.50 1 d PDU A -1
H28 H 0.8917 1.0033 0.5677 0.033 Uiso 0.50 1 calc PR A -1
C29 C 0.6046(6) 1.1076(5) 0.5426(3) 0.029(2) Uiso 0.50 1 d PG A -1
C30 C 0.6091(6) 1.2406(6) 0.5749(3) 0.036(2) Uiso 0.50 1 d PG A -1
H30 H 0.7241 1.2517 0.5971 0.044 Uiso 0.50 1 calc PR A -1
C31 C 0.4454(8) 1.3574(5) 0.5748(3) 0.034(2) Uiso 0.50 1 d PG A -1
H31 H 0.4485 1.4482 0.5969 0.041 Uiso 0.50 1 calc PR A -1
C32 C 0.2771(6) 1.3411(5) 0.5424(3) 0.037(2) Uiso 0.50 1 d PG A -1
H32 H 0.1652 1.4209 0.5423 0.044 Uiso 0.50 1 calc PR A -1
C33 C 0.2726(6) 1.2082(6) 0.5101(3) 0.0330(19) Uiso 0.50 1 d PG A -1
H33 H 0.1576 1.1971 0.4879 0.040 Uiso 0.50 1 calc PR A -1
C34 C 0.4363(8) 1.0914(5) 0.5102(3) 0.0222(17) Uiso 0.50 1 d PG A -1
F1 F 1.0699(2) -0.03519(19) 0.14096(9) 0.0256(4) Uani 1 1 d . . .
F2 F 0.9787(3) -0.02522(19) 0.28889(10) 0.0300(4) Uani 1 1 d . . .
F3 F 0.7126(2) 0.50150(19) 0.24460(9) 0.0247(4) Uani 1 1 d . . .
F4 F 0.8081(2) 0.49315(18) 0.09708(9) 0.0233(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.02219(17) 0.02712(19) 0.01866(17) -0.00491(13) 0.00103(12) -0.00375(14)
Br2 0.0356(2) 0.0356(2) 0.01722(17) 0.00077(14) 0.00153(14) -0.00607(16)
C1 0.0153(14) 0.0195(17) 0.0174(15) -0.0014(13) -0.0017(11) -0.0050(13)
C2 0.0133(14) 0.0138(16) 0.0295(17) -0.0062(13) -0.0051(12) -0.0017(12)
C3 0.0190(15) 0.0134(16) 0.0239(16) 0.0054(13) -0.0053(12) -0.0028(13)
C4 0.0167(15) 0.0217(17) 0.0172(15) -0.0009(13) -0.0010(12) -0.0059(13)
C5 0.0180(15) 0.0128(15) 0.0218(16) -0.0056(12) 0.0016(12) -0.0025(13)
C6 0.0162(14) 0.0125(15) 0.0193(15) 0.0043(12) -0.0030(11) -0.0022(12)
C7 0.0153(14) 0.0141(16) 0.0236(16) -0.0002(12) -0.0029(12) -0.0052(12)
C8 0.0257(16) 0.0196(17) 0.0231(16) 0.0003(13) 0.0021(13) -0.0061(14)
C9 0.0364(19) 0.0147(17) 0.0311(18) 0.0057(14) -0.0017(15) -0.0040(15)
C10 0.0261(17) 0.0173(17) 0.0377(19) -0.0065(15) 0.0004(14) -0.0034(14)
C11 0.0191(15) 0.0228(18) 0.0246(16) -0.0079(14) 0.0014(12) -0.0030(14)
C12 0.0121(14) 0.0162(16) 0.0224(15) -0.0023(13) -0.0023(12) -0.0040(12)
C13 0.0187(15) 0.0282(19) 0.0195(16) 0.0005(14) -0.0024(12) -0.0049(14)
C14 0.0175(15) 0.0250(18) 0.0231(16) 0.0087(13) -0.0064(12) -0.0060(14)
C15 0.0158(15) 0.0167(17) 0.0337(18) -0.0023(14) -0.0053(13) -0.0024(13)
C16 0.0318(18) 0.0194(18) 0.040(2) -0.0011(15) -0.0057(15) -0.0048(15)
C17 0.0351(19) 0.0187(18) 0.051(2) -0.0139(17) -0.0022(17) 0.0004(15)
C18 0.0375(19) 0.030(2) 0.0343(19) -0.0139(16) 0.0031(15) -0.0087(16)
C19 0.0259(17) 0.0177(17) 0.0260(17) -0.0036(14) 0.0008(13) -0.0069(14)
C20 0.0139(14) 0.0173(16) 0.0238(16) -0.0023(13) -0.0003(12) -0.0065(12)
C21 0.031(4) 0.025(4) 0.015(3) 0.004(3) 0.005(3) -0.014(3)
C22 0.032(4) 0.030(4) 0.022(3) 0.008(3) 0.004(3) -0.009(3)
C23 0.034(4) 0.037(4) 0.029(4) -0.002(3) 0.002(3) -0.018(3)
C24 0.034(4) 0.032(4) 0.024(3) 0.003(3) -0.009(3) -0.007(3)
C25 0.028(4) 0.036(4) 0.026(3) 0.003(3) -0.002(3) -0.006(3)
C26 0.031(4) 0.027(4) 0.016(3) 0.001(3) 0.002(3) -0.001(3)
C27 0.022(3) 0.039(4) 0.028(3) 0.006(3) -0.005(3) -0.011(3)
C28 0.031(4) 0.030(4) 0.020(3) 0.009(3) -0.005(3) -0.005(3)
F1 0.0275(9) 0.0139(9) 0.0337(10) -0.0078(8) -0.0028(8) 0.0041(8)
F2 0.0396(11) 0.0161(10) 0.0298(10) 0.0084(8) -0.0071(8) 0.0013(8)
F3 0.0307(10) 0.0137(9) 0.0281(10) -0.0048(8) 0.0024(7) -0.0003(8)
F4 0.0302(10) 0.0132(9) 0.0242(9) 0.0038(7) -0.0014(7) -0.0023(8)
_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
Br1 C1 1.870(3) . ?
Br2 C4 1.867(3) . ?
C1 C6 1.381(4) . ?
C1 C2 1.386(4) . ?
C2 F1 1.346(3) . ?
C2 C3 1.374(4) . ?
C3 F2 1.346(3) . ?
C3 C4 1.373(4) . ?
C4 C5 1.387(4) . ?
C5 F3 1.332(3) . ?
C5 C6 1.378(4) . ?
C6 F4 1.341(3) . ?
C7 C8 1.405(4) . ?
C7 C12 1.418(4) . ?
C7 C20 1.465(4) . ?
C8 C9 1.367(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.431(4) . ?
C13 C14 1.345(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(4) . ?
C15 C20 1.419(4) . ?
C16 C17 1.364(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C34 1.508(4) . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.398(4) . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.451(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 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
C6 C1 C2 118.2(3) . . ?
C6 C1 Br1 121.2(2) . . ?
C2 C1 Br1 120.6(2) . . ?
F1 C2 C3 119.1(3) . . ?
F1 C2 C1 120.2(3) . . ?
C3 C2 C1 120.7(3) . . ?
F2 C3 C4 120.0(3) . . ?
F2 C3 C2 118.8(3) . . ?
C4 C3 C2 121.1(3) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 Br2 120.6(2) . . ?
C5 C4 Br2 120.8(2) . . ?
F3 C5 C6 118.9(3) . . ?
F3 C5 C4 120.7(2) . . ?
C6 C5 C4 120.4(3) . . ?
F4 C6 C5 119.1(3) . . ?
F4 C6 C1 119.9(2) . . ?
C5 C6 C1 121.0(3) . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 C20 123.0(3) . . ?
C12 C7 C20 118.7(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 C13 121.0(3) . . ?
C7 C12 C13 119.6(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C20 118.7(3) . . ?
C16 C15 C14 121.4(3) . . ?
C20 C15 C14 119.9(3) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 118.6(3) . . ?
C19 C20 C7 122.5(3) . . ?
C15 C20 C7 118.9(3) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C34 118.4(4) . . ?
C26 C21 C34 121.6(4) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C27 120.4(4) . . ?
C21 C26 C27 119.6(4) . . ?
C28 C27 C26 121.9(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 119.2(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 117.6(4) . . ?
C34 C29 C28 122.4(4) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 C21 124.7(4) . . ?
C29 C34 C21 115.3(4) . . ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.075