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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb5100
_database_code_depnum_ccdc_archive 'CCDC 851574'
_audit_update_record             
;
2011-10-31 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;
#TrackingRef 'xb5100.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'3-[2-(1,3-dimethyl-benzimidazole-2-yl)-vinyl]-1-benzyl-indole iodide'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 I N3'
_chemical_formula_weight         505.38

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pc

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

_cell_length_a                   9.676(2)
_cell_length_b                   5.8938(13)
_cell_length_c                   19.693(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.577(3)
_cell_angle_gamma                90.00
_cell_volume                     1119.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2728
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      24.79

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7889
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5256
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3649
_reflns_number_gt                3426
_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)+(0.0900P)²+0.7583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_number_reflns         3649
_refine_ls_number_parameters     273
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_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
I1 I 0.75828(4) 0.53707(7) 0.12993(4) 0.0625(2) Uani 1 1 d . . .
N1 N 0.1448(6) 1.0740(8) 0.2053(3) 0.0373(11) Uani 1 1 d . . .
N2 N 0.3562(5) 1.0728(8) 0.1730(2) 0.0310(10) Uani 1 1 d . . .
N3 N 0.0778(5) 0.1579(9) 0.0129(2) 0.0367(11) Uani 1 1 d . . .
C1 C 0.2135(7) 1.2561(11) 0.2368(3) 0.0343(15) Uani 1 1 d . . .
C2 C 0.1651(8) 1.4177(13) 0.2814(3) 0.0450(15) Uani 1 1 d . . .
H2 H 0.0745 1.4179 0.2940 0.054 Uiso 1 1 calc R . .
C3 C 0.2618(9) 1.5761(13) 0.3053(4) 0.0515(18) Uani 1 1 d . . .
H3 H 0.2365 1.6852 0.3361 0.062 Uiso 1 1 calc R . .
C4 C 0.3969(9) 1.5781(12) 0.2847(3) 0.0485(17) Uani 1 1 d . . .
H4 H 0.4584 1.6889 0.3019 0.058 Uiso 1 1 calc R . .
C5 C 0.4411(7) 1.4217(12) 0.2398(4) 0.0406(15) Uani 1 1 d . . .
H5 H 0.5302 1.4255 0.2252 0.049 Uiso 1 1 calc R . .
C6 C 0.3463(6) 1.2583(10) 0.2172(3) 0.0326(12) Uani 1 1 d . . .
C7 C 0.2334(7) 0.9624(9) 0.1673(3) 0.0320(12) Uani 1 1 d . . .
C8 C 0.1915(7) 0.7626(10) 0.1276(3) 0.0371(13) Uani 1 1 d . . .
H8 H 0.1013 0.7123 0.1315 0.045 Uiso 1 1 calc R . .
C9 C 0.2658(7) 0.6425(11) 0.0862(3) 0.0394(13) Uani 1 1 d . . .
H9 H 0.3558 0.6899 0.0805 0.047 Uiso 1 1 calc R . .
C10 C 0.2157(7) 0.4462(10) 0.0503(3) 0.0362(13) Uani 1 1 d . . .
C11 C 0.2929(8) 0.3056(12) 0.0053(3) 0.0365(15) Uani 1 1 d . . .
C12 C 0.4260(7) 0.3092(13) -0.0142(3) 0.0453(15) Uani 1 1 d . . .
H12 H 0.4870 0.4252 -0.0002 0.054 Uiso 1 1 calc R . .
C13 C 0.4667(9) 0.1342(15) -0.0555(4) 0.0560(18) Uani 1 1 d . . .
H13 H 0.5564 0.1337 -0.0694 0.067 Uiso 1 1 calc R . .
C14 C 0.3768(11) -0.0396(14) -0.0766(4) 0.060(2) Uani 1 1 d . . .
H14 H 0.4079 -0.1547 -0.1039 0.072 Uiso 1 1 calc R . .
C15 C 0.2414(10) -0.0460(12) -0.0580(4) 0.0506(18) Uani 1 1 d . . .
H15 H 0.1810 -0.1618 -0.0727 0.061 Uiso 1 1 calc R . .
C16 C 0.2002(7) 0.1267(10) -0.0165(3) 0.0359(12) Uani 1 1 d . . .
C17 C 0.0856(7) 0.3451(11) 0.0522(3) 0.0384(14) Uani 1 1 d . . .
H17 H 0.0146 0.3991 0.0770 0.046 Uiso 1 1 calc R . .
C18 C -0.0440(9) 0.0084(13) 0.0047(4) 0.0526(18) Uani 1 1 d . . .
H18A H -0.1068 0.0484 0.0388 0.063 Uiso 1 1 calc R . .
H18B H -0.0140 -0.1467 0.0134 0.063 Uiso 1 1 calc R . .
C19 C -0.1225(9) 0.0197(12) -0.0653(4) 0.0449(16) Uani 1 1 d . . .
C20 C -0.2012(9) -0.1689(16) -0.0843(5) 0.068(3) Uani 1 1 d . . .
H20 H -0.2028 -0.2950 -0.0559 0.081 Uiso 1 1 calc R . .
C21 C -0.2792(11) -0.164(3) -0.1482(7) 0.091(4) Uani 1 1 d . . .
H21 H -0.3314 -0.2898 -0.1628 0.109 Uiso 1 1 calc R . .
C22 C -0.2780(14) 0.021(3) -0.1876(6) 0.092(5) Uani 1 1 d . . .
H22 H -0.3305 0.0222 -0.2293 0.110 Uiso 1 1 calc R . .
C23 C -0.1984(10) 0.215(2) -0.1673(4) 0.076(3) Uani 1 1 d . . .
H23 H -0.1983 0.3435 -0.1948 0.091 Uiso 1 1 calc R . .
C24 C -0.1213(9) 0.2080(16) -0.1052(4) 0.0552(18) Uani 1 1 d . . .
H24 H -0.0680 0.3328 -0.0906 0.066 Uiso 1 1 calc R . .
C25 C 0.0017(9) 1.0149(13) 0.2160(5) 0.057(2) Uani 1 1 d . . .
H25A H -0.0407 0.9434 0.1758 0.086 Uiso 1 1 calc R . .
H25B H -0.0488 1.1500 0.2255 0.086 Uiso 1 1 calc R . .
H25C H 0.0004 0.9124 0.2538 0.086 Uiso 1 1 calc R . .
C26 C 0.4824(7) 1.0167(11) 0.1404(4) 0.0429(15) Uani 1 1 d . . .
H26A H 0.5243 0.8839 0.1615 0.064 Uiso 1 1 calc R . .
H26B H 0.5462 1.1414 0.1455 0.064 Uiso 1 1 calc R . .
H26C H 0.4596 0.9877 0.0929 0.064 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 C7 1.353(9) . ?
N1 C1 1.383(8) . ?
N1 C25 1.459(10) . ?
N2 C7 1.351(8) . ?
N2 C6 1.405(8) . ?
N2 C26 1.463(9) . ?
N3 C17 1.347(8) . ?
N3 C16 1.372(9) . ?
N3 C18 1.470(9) . ?
C1 C6 1.371(9) . ?
C1 C2 1.402(9) . ?
C2 C3 1.378(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(9) . ?
C5 H5 0.9300 . ?
C7 C8 1.454(8) . ?
C8 C9 1.332(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(9) . ?
C9 H9 0.9300 . ?
C10 C17 1.396(10) . ?
C10 C11 1.461(9) . ?
C11 C12 1.373(10) . ?
C11 C16 1.429(10) . ?
C12 C13 1.390(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(10) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.522(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.361(12) . ?
C19 C20 1.382(12) . ?
C20 C21 1.415(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.42(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C7 N1 C1 108.8(5) . . ?
C7 N1 C25 127.9(6) . . ?
C1 N1 C25 123.2(6) . . ?
C7 N2 C6 108.9(5) . . ?
C7 N2 C26 127.8(5) . . ?
C6 N2 C26 123.3(5) . . ?
C17 N3 C16 110.0(5) . . ?
C17 N3 C18 124.1(6) . . ?
C16 N3 C18 125.8(6) . . ?
C6 C1 N1 108.0(5) . . ?
C6 C1 C2 122.5(6) . . ?
N1 C1 C2 129.5(7) . . ?
C3 C2 C1 115.0(7) . . ?
C3 C2 H2 122.5 . . ?
C1 C2 H2 122.5 . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.4(7) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C1 C6 C5 122.1(6) . . ?
C1 C6 N2 106.1(5) . . ?
C5 C6 N2 131.8(6) . . ?
N2 C7 N1 108.1(5) . . ?
N2 C7 C8 129.9(6) . . ?
N1 C7 C8 121.9(6) . . ?
C9 C8 C7 128.2(6) . . ?
C9 C8 H8 115.9 . . ?
C7 C8 H8 115.9 . . ?
C8 C9 C10 123.9(6) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C17 C10 C9 127.4(6) . . ?
C17 C10 C11 106.2(6) . . ?
C9 C10 C11 126.3(6) . . ?
C12 C11 C16 120.5(6) . . ?
C12 C11 C10 134.2(7) . . ?
C16 C11 C10 105.2(6) . . ?
C11 C12 C13 117.9(7) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 121.6(8) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 117.3(7) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
N3 C16 C15 130.3(7) . . ?
N3 C16 C11 108.5(5) . . ?
C15 C16 C11 121.2(7) . . ?
N3 C17 C10 110.1(6) . . ?
N3 C17 H17 125.0 . . ?
C10 C17 H17 125.0 . . ?
N3 C18 C19 114.2(6) . . ?
N3 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N3 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 122.0(8) . . ?
C24 C19 C18 122.2(7) . . ?
C20 C19 C18 115.7(7) . . ?
C19 C20 C21 117.8(10) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 120.3(10) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.5(9) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 117.9(11) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C19 C24 C23 120.5(9) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C7 N1 C1 C6 0.7(7) . . . . ?
C25 N1 C1 C6 178.1(6) . . . . ?
C7 N1 C1 C2 -179.1(7) . . . . ?
C25 N1 C1 C2 -1.7(11) . . . . ?
C6 C1 C2 C3 -1.2(10) . . . . ?
N1 C1 C2 C3 178.5(7) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
C2 C3 C4 C5 -0.4(12) . . . . ?
C3 C4 C5 C6 -1.6(10) . . . . ?
N1 C1 C6 C5 179.4(6) . . . . ?
C2 C1 C6 C5 -0.7(10) . . . . ?
N1 C1 C6 N2 0.1(6) . . . . ?
C2 C1 C6 N2 179.9(6) . . . . ?
C4 C5 C6 C1 2.1(9) . . . . ?
C4 C5 C6 N2 -178.7(6) . . . . ?
C7 N2 C6 C1 -0.8(6) . . . . ?
C26 N2 C6 C1 179.6(5) . . . . ?
C7 N2 C6 C5 179.9(6) . . . . ?
C26 N2 C6 C5 0.3(10) . . . . ?
C6 N2 C7 N1 1.3(6) . . . . ?
C26 N2 C7 N1 -179.2(6) . . . . ?
C6 N2 C7 C8 179.6(6) . . . . ?
C26 N2 C7 C8 -0.8(10) . . . . ?
C1 N1 C7 N2 -1.2(7) . . . . ?
C25 N1 C7 N2 -178.4(7) . . . . ?
C1 N1 C7 C8 -179.7(5) . . . . ?
C25 N1 C7 C8 3.1(10) . . . . ?
N2 C7 C8 C9 -1.0(11) . . . . ?
N1 C7 C8 C9 177.2(6) . . . . ?
C7 C8 C9 C10 178.9(6) . . . . ?
C8 C9 C10 C17 -0.8(10) . . . . ?
C8 C9 C10 C11 -178.9(6) . . . . ?
C17 C10 C11 C12 -176.4(8) . . . . ?
C9 C10 C11 C12 2.0(12) . . . . ?
C17 C10 C11 C16 -0.1(7) . . . . ?
C9 C10 C11 C16 178.3(6) . . . . ?
C16 C11 C12 C13 -0.1(10) . . . . ?
C10 C11 C12 C13 175.7(7) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C13 C14 C15 C16 -0.9(11) . . . . ?
C17 N3 C16 C15 176.9(6) . . . . ?
C18 N3 C16 C15 -1.7(10) . . . . ?
C17 N3 C16 C11 0.0(7) . . . . ?
C18 N3 C16 C11 -178.6(6) . . . . ?
C14 C15 C16 N3 -175.8(6) . . . . ?
C14 C15 C16 C11 0.8(10) . . . . ?
C12 C11 C16 N3 176.9(6) . . . . ?
C10 C11 C16 N3 0.1(6) . . . . ?
C12 C11 C16 C15 -0.3(9) . . . . ?
C10 C11 C16 C15 -177.2(6) . . . . ?
C16 N3 C17 C10 -0.1(7) . . . . ?
C18 N3 C17 C10 178.5(6) . . . . ?
C9 C10 C17 N3 -178.2(6) . . . . ?
C11 C10 C17 N3 0.1(7) . . . . ?
C17 N3 C18 C19 109.8(8) . . . . ?
C16 N3 C18 C19 -71.8(9) . . . . ?
N3 C18 C19 C24 -26.9(12) . . . . ?
N3 C18 C19 C20 156.5(8) . . . . ?
C24 C19 C20 C21 1.6(14) . . . . ?
C18 C19 C20 C21 178.3(8) . . . . ?
C19 C20 C21 C22 -1.5(16) . . . . ?
C20 C21 C22 C23 0.6(18) . . . . ?
C21 C22 C23 C24 0.2(16) . . . . ?
C20 C19 C24 C23 -0.8(13) . . . . ?
C18 C19 C24 C23 -177.3(8) . . . . ?
C22 C23 C24 C19 -0.1(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.138


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb4538
_database_code_depnum_ccdc_archive 'CCDC 822789'
_audit_update_record             
;
2011-04-21 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;
#TrackingRef 'xb4538.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H33 I N2 O'
_chemical_formula_weight         600.51

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   12.3860(14)
_cell_length_b                   10.3493(13)
_cell_length_c                   22.395(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.695(2)
_cell_angle_gamma                90.00
_cell_volume                     2820.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3065
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      21.27

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13820
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5021
_reflns_number_gt                3438
_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)+(0.0542P)²+3.2745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5021
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          2.484
_refine_ls_shift/su_mean         0.049

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
I1 I 0.43035(3) 0.84927(4) 0.19978(2) 0.0903(2) Uani 1 1 d . . .
N1 N 0.6938(3) 0.1830(3) 0.27109(16) 0.0461(8) Uani 1 1 d . . .
N2 N 0.1774(3) 0.4777(3) 0.15792(13) 0.0387(7) Uani 1 1 d . . .
O1 O 0.032(3) 0.424(3) 0.4693(8) 0.64(2) Uani 1 1 d . . .
H1 H 0.0869 0.4411 0.4949 0.953 Uiso 1 1 calc R . .
C1 C 0.7469(5) -0.0890(5) 0.3257(3) 0.0766(16) Uani 1 1 d . . .
H1A H 0.6822 -0.0956 0.2972 0.092 Uiso 1 1 calc R . .
C2 C 0.7725(8) -0.1810(6) 0.3710(4) 0.111(3) Uani 1 1 d . . .
H2 H 0.7255 -0.2505 0.3725 0.133 Uiso 1 1 calc R . .
C3 C 0.8666(11) -0.1700(10) 0.4134(4) 0.140(5) Uani 1 1 d . . .
H3 H 0.8836 -0.2325 0.4435 0.168 Uiso 1 1 calc R . .
C4 C 0.9354(8) -0.0691(11) 0.4121(3) 0.129(4) Uani 1 1 d . . .
H4 H 0.9981 -0.0614 0.4419 0.155 Uiso 1 1 calc R . .
C5 C 0.9130(5) 0.0232(7) 0.3665(3) 0.0861(18) Uani 1 1 d . . .
H5 H 0.9615 0.0913 0.3652 0.103 Uiso 1 1 calc R . .
C6 C 0.8184(4) 0.0129(4) 0.3233(2) 0.0546(11) Uani 1 1 d . . .
C7 C 0.7954(3) 0.1095(5) 0.2722(2) 0.0541(11) Uani 1 1 d . . .
H7A H 0.8565 0.1694 0.2760 0.065 Uiso 1 1 calc R . .
H7B H 0.7906 0.0642 0.2339 0.065 Uiso 1 1 calc R . .
C8 C 0.6795(3) 0.2835(4) 0.31037(18) 0.0428(9) Uani 1 1 d . . .
C9 C 0.7522(4) 0.3316(5) 0.3598(2) 0.0577(12) Uani 1 1 d . . .
H9 H 0.8222 0.2968 0.3714 0.069 Uiso 1 1 calc R . .
C10 C 0.7170(4) 0.4324(5) 0.3912(2) 0.0638(13) Uani 1 1 d . . .
H10 H 0.7639 0.4664 0.4248 0.077 Uiso 1 1 calc R . .
C11 C 0.6127(4) 0.4846(5) 0.3736(2) 0.0597(12) Uani 1 1 d . . .
H11 H 0.5906 0.5524 0.3958 0.072 Uiso 1 1 calc R . .
C12 C 0.5415(4) 0.4376(5) 0.32394(19) 0.0528(11) Uani 1 1 d . . .
H12 H 0.4722 0.4741 0.3125 0.063 Uiso 1 1 calc R . .
C13 C 0.5735(3) 0.3353(4) 0.29083(17) 0.0420(9) Uani 1 1 d . . .
C14 C 0.5239(3) 0.2620(4) 0.23770(17) 0.0424(9) Uani 1 1 d . . .
C15 C 0.6016(3) 0.1708(4) 0.22958(19) 0.0463(10) Uani 1 1 d . . .
H15 H 0.5910 0.1086 0.1990 0.056 Uiso 1 1 calc R . .
C16 C 0.4231(3) 0.2750(4) 0.19744(18) 0.0463(10) Uani 1 1 d . . .
H16 H 0.4061 0.2108 0.1682 0.056 Uiso 1 1 calc R . .
C17 C 0.3475(3) 0.3708(4) 0.19633(18) 0.0454(10) Uani 1 1 d . . .
H17 H 0.3648 0.4365 0.2249 0.054 Uiso 1 1 calc R . .
C18 C 0.2457(3) 0.3805(4) 0.15626(17) 0.0385(9) Uani 1 1 d . . .
C19 C 0.0778(3) 0.4603(4) 0.11592(17) 0.0387(9) Uani 1 1 d . . .
C20 C -0.0140(3) 0.5411(4) 0.10821(17) 0.0444(10) Uani 1 1 d . . .
H20 H -0.0156 0.6156 0.1312 0.053 Uiso 1 1 calc R . .
C21 C -0.1018(3) 0.5043(4) 0.06478(19) 0.0511(11) Uani 1 1 d . . .
H21 H -0.1648 0.5551 0.0586 0.061 Uiso 1 1 calc R . .
C22 C -0.1001(3) 0.3926(4) 0.02934(18) 0.0450(10) Uani 1 1 d . . .
C23 C -0.1918(4) 0.3567(5) -0.0158(2) 0.0592(13) Uani 1 1 d . . .
H23 H -0.2543 0.4084 -0.0219 0.071 Uiso 1 1 calc R . .
C24 C -0.1905(4) 0.2502(6) -0.0499(2) 0.0689(15) Uani 1 1 d . . .
H24 H -0.2518 0.2285 -0.0788 0.083 Uiso 1 1 calc R . .
C25 C -0.0972(5) 0.1718(5) -0.0418(2) 0.0708(15) Uani 1 1 d . . .
H25 H -0.0965 0.0990 -0.0661 0.085 Uiso 1 1 calc R . .
C26 C -0.0067(4) 0.2005(4) 0.0012(2) 0.0562(12) Uani 1 1 d . . .
H26 H 0.0542 0.1463 0.0063 0.067 Uiso 1 1 calc R . .
C27 C -0.0048(3) 0.3121(4) 0.03829(17) 0.0428(10) Uani 1 1 d . . .
C28 C 0.0849(3) 0.3497(4) 0.08387(17) 0.0376(9) Uani 1 1 d . . .
C29 C 0.1940(3) 0.2845(4) 0.10771(17) 0.0409(9) Uani 1 1 d . . .
C30 C 0.2647(4) 0.2705(5) 0.0584(2) 0.0592(12) Uani 1 1 d . . .
H30A H 0.2263 0.2186 0.0257 0.089 Uiso 1 1 calc R . .
H30B H 0.3331 0.2297 0.0754 0.089 Uiso 1 1 calc R . .
H30C H 0.2788 0.3544 0.0432 0.089 Uiso 1 1 calc R . .
C31 C 0.1741(4) 0.1551(4) 0.1380(2) 0.0601(13) Uani 1 1 d . . .
H31A H 0.1370 0.1708 0.1713 0.090 Uiso 1 1 calc R . .
H31B H 0.2433 0.1137 0.1527 0.090 Uiso 1 1 calc R . .
H31C H 0.1296 0.1002 0.1088 0.090 Uiso 1 1 calc R . .
C32 C 0.1951(4) 0.5892(4) 0.19850(19) 0.0540(11) Uani 1 1 d . . .
H32A H 0.1738 0.5678 0.2364 0.081 Uiso 1 1 calc R . .
H32B H 0.1518 0.6606 0.1801 0.081 Uiso 1 1 calc R . .
H32C H 0.2715 0.6126 0.2057 0.081 Uiso 1 1 calc R . .
C33 C 0.0146(12) 0.5095(17) 0.4331(13) 0.41(2) Uani 1 1 d . . .
H33A H -0.0409 0.4830 0.3996 0.611 Uiso 1 1 calc R . .
H33B H 0.0808 0.5304 0.4187 0.611 Uiso 1 1 calc R . .
H33C H -0.0105 0.5841 0.4521 0.611 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 C15 1.338(5) . ?
N1 C8 1.395(5) . ?
N1 C7 1.467(5) . ?
N2 C18 1.320(5) . ?
N2 C19 1.417(5) . ?
N2 C32 1.460(5) . ?
O1 C33 1.20(3) . ?
O1 H1 0.9159 . ?
C1 C2 1.383(9) . ?
C1 C6 1.386(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.364(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.383(6) . ?
C8 C13 1.411(5) . ?
C9 C10 1.373(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.448(5) . ?
C14 C15 1.384(6) . ?
C14 C16 1.404(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(5) . ?
C17 H17 0.9300 . ?
C18 C29 1.523(5) . ?
C19 C28 1.363(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.371(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.423(6) . ?
C22 C27 1.428(6) . ?
C23 C24 1.342(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.420(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.417(5) . ?
C28 C29 1.516(5) . ?
C29 C30 1.539(6) . ?
C29 C31 1.542(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9602 . ?
C33 H33B 0.9604 . ?
C33 H33C 0.9603 . ?

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
C15 N1 C8 108.5(3) . . ?
C15 N1 C7 125.6(4) . . ?
C8 N1 C7 125.8(3) . . ?
C18 N2 C19 111.6(3) . . ?
C18 N2 C32 126.6(3) . . ?
C19 N2 C32 121.7(3) . . ?
C33 O1 H1 121.9 . . ?
C2 C1 C6 119.4(7) . . ?
C2 C1 H1A 120.3 . . ?
C6 C1 H1A 120.3 . . ?
C3 C2 C1 120.2(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 119.9(5) . . ?
C1 C6 C7 120.2(5) . . ?
N1 C7 C6 113.4(4) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 N1 129.3(4) . . ?
C9 C8 C13 122.8(4) . . ?
N1 C8 C13 107.9(3) . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 117.7(4) . . ?
C12 C13 C14 135.8(4) . . ?
C8 C13 C14 106.6(4) . . ?
C15 C14 C16 122.5(4) . . ?
C15 C14 C13 105.4(3) . . ?
C16 C14 C13 132.0(4) . . ?
N1 C15 C14 111.7(4) . . ?
N1 C15 H15 124.2 . . ?
C14 C15 H15 124.2 . . ?
C17 C16 C14 127.4(4) . . ?
C17 C16 H16 116.3 . . ?
C14 C16 H16 116.3 . . ?
C16 C17 C18 126.5(4) . . ?
C16 C17 H17 116.8 . . ?
C18 C17 H17 116.8 . . ?
N2 C18 C17 122.6(4) . . ?
N2 C18 C29 109.3(3) . . ?
C17 C18 C29 128.0(4) . . ?
C28 C19 C20 124.7(3) . . ?
C28 C19 N2 108.8(3) . . ?
C20 C19 N2 126.5(3) . . ?
C21 C20 C19 116.2(4) . . ?
C21 C20 H20 121.9 . . ?
C19 C20 H20 121.9 . . ?
C20 C21 C22 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 C27 120.0(4) . . ?
C23 C22 C27 118.5(4) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 124.8(4) . . ?
C26 C27 C22 118.0(4) . . ?
C28 C27 C22 117.2(4) . . ?
C19 C28 C27 119.4(4) . . ?
C19 C28 C29 109.2(3) . . ?
C27 C28 C29 131.3(4) . . ?
C28 C29 C18 101.0(3) . . ?
C28 C29 C30 112.2(3) . . ?
C18 C29 C30 110.8(3) . . ?
C28 C29 C31 109.7(3) . . ?
C18 C29 C31 109.5(3) . . ?
C30 C29 C31 113.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 H33A 106.6 . . ?
O1 C33 H33B 112.4 . . ?
H33A C33 H33B 109.2 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C6 C1 C2 C3 1.1(9) . . . . ?
C1 C2 C3 C4 0.5(12) . . . . ?
C2 C3 C4 C5 -1.9(13) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 -177.6(5) . . . . ?
C2 C1 C6 C5 -1.3(7) . . . . ?
C2 C1 C6 C7 176.3(4) . . . . ?
C15 N1 C7 C6 -109.6(5) . . . . ?
C8 N1 C7 C6 75.3(5) . . . . ?
C5 C6 C7 N1 -119.3(5) . . . . ?
C1 C6 C7 N1 63.2(6) . . . . ?
C15 N1 C8 C9 -179.7(4) . . . . ?
C7 N1 C8 C9 -4.0(7) . . . . ?
C15 N1 C8 C13 -0.7(4) . . . . ?
C7 N1 C8 C13 175.0(4) . . . . ?
N1 C8 C9 C10 -180.0(4) . . . . ?
C13 C8 C9 C10 1.2(7) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C8 0.2(6) . . . . ?
C11 C12 C13 C14 -179.8(4) . . . . ?
C9 C8 C13 C12 -1.1(6) . . . . ?
N1 C8 C13 C12 179.8(4) . . . . ?
C9 C8 C13 C14 178.9(4) . . . . ?
N1 C8 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 -179.0(5) . . . . ?
C8 C13 C14 C15 1.0(4) . . . . ?
C12 C13 C14 C16 4.3(8) . . . . ?
C8 C13 C14 C16 -175.6(4) . . . . ?
C8 N1 C15 C14 1.5(5) . . . . ?
C7 N1 C15 C14 -174.3(4) . . . . ?
C16 C14 C15 N1 175.5(4) . . . . ?
C13 C14 C15 N1 -1.5(5) . . . . ?
C15 C14 C16 C17 -170.7(4) . . . . ?
C13 C14 C16 C17 5.4(7) . . . . ?
C14 C16 C17 C18 -178.5(4) . . . . ?
C19 N2 C18 C17 -175.9(4) . . . . ?
C32 N2 C18 C17 1.7(6) . . . . ?
C19 N2 C18 C29 1.7(4) . . . . ?
C32 N2 C18 C29 179.3(4) . . . . ?
C16 C17 C18 N2 -179.4(4) . . . . ?
C16 C17 C18 C29 3.5(7) . . . . ?
C18 N2 C19 C28 -3.0(4) . . . . ?
C32 N2 C19 C28 179.3(3) . . . . ?
C18 N2 C19 C20 176.4(4) . . . . ?
C32 N2 C19 C20 -1.3(6) . . . . ?
C28 C19 C20 C21 -0.3(6) . . . . ?
N2 C19 C20 C21 -179.6(4) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C20 C21 C22 C23 -179.5(4) . . . . ?
C20 C21 C22 C27 0.6(6) . . . . ?
C21 C22 C23 C24 179.9(4) . . . . ?
C27 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C25 C26 C27 C28 -179.9(4) . . . . ?
C25 C26 C27 C22 0.2(6) . . . . ?
C21 C22 C27 C26 -179.8(4) . . . . ?
C23 C22 C27 C26 0.3(6) . . . . ?
C21 C22 C27 C28 0.4(6) . . . . ?
C23 C22 C27 C28 -179.5(4) . . . . ?
C20 C19 C28 C27 1.3(6) . . . . ?
N2 C19 C28 C27 -179.3(3) . . . . ?
C20 C19 C28 C29 -176.5(4) . . . . ?
N2 C19 C28 C29 2.9(4) . . . . ?
C26 C27 C28 C19 178.9(4) . . . . ?
C22 C27 C28 C19 -1.2(5) . . . . ?
C26 C27 C28 C29 -3.9(7) . . . . ?
C22 C27 C28 C29 176.0(4) . . . . ?
C19 C28 C29 C18 -1.8(4) . . . . ?
C27 C28 C29 C18 -179.2(4) . . . . ?
C19 C28 C29 C30 -119.8(4) . . . . ?
C27 C28 C29 C30 62.8(5) . . . . ?
C19 C28 C29 C31 113.6(4) . . . . ?
C27 C28 C29 C31 -63.8(5) . . . . ?
N2 C18 C29 C28 0.0(4) . . . . ?
C17 C18 C29 C28 177.5(4) . . . . ?
N2 C18 C29 C30 119.0(4) . . . . ?
C17 C18 C29 C30 -63.5(5) . . . . ?
N2 C18 C29 C31 -115.6(4) . . . . ?
C17 C18 C29 C31 61.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.065


