# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_AB7
_database_code_depnum_ccdc_archive 'CCDC 1042467'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_audit_creation_method           maXus
_chemical_compound_source        'Local laboratory'
_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_diffrn_ambient_temperature      173(2)
_cell_measurement_temperature    173
_refine_ls_hydrogen_treatment    constr


# Submission details
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scan'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

loop_
_diffrn_radiation_wavelength
0.71073
_diffrn_radiation_wavelength_id  all


_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.03023
_diffrn_orient_matrix_UB_12      -0.05239
_diffrn_orient_matrix_UB_13      0.00963
_diffrn_orient_matrix_UB_21      -0.03038
_diffrn_orient_matrix_UB_22      0.02463
_diffrn_orient_matrix_UB_23      0.03858
_diffrn_orient_matrix_UB_31      -0.02525
_diffrn_orient_matrix_UB_32      0.00977
_diffrn_orient_matrix_UB_33      -0.02612

_cell_formula_units_Z            8
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_special_details           
;
?
;
_chemical_formula_weight         695.947
_diffrn_radiation_type           ' MoK\a'

loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X+ 1/2,-Y,+Z+ 1/2'
'+X+ 1/2,+Y,-Z+ 1/2'
'+X+ 1/2,-Y+ 1/2,-Z'
'-X+ 1/2,+Y+ 1/2,+Z'
'-X,+Y+ 1/2,-Z+ 1/2'
'+X,-Y+ 1/2,+Z+ 1/2'

_symmetry_space_group_name_H-M   'P b c a       '
_symmetry_cell_setting           Orthorhombic
_chemical_formula_moiety         'C50 H49 N O2 '
_chemical_formula_sum            'C50 H49 N O2 '
_chemical_name_systematic        
'3,6-Bis(2,2-diphenylethenyl)-9-(2-ethylhexyl)-2,7-dimethoxycarbazole '
_cell_length_a                   16.3265(2)
_cell_length_b                   18.2018(2)
_cell_length_c                   26.5776(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7898.1(2)
_diffrn_reflns_number            17669
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         1.6
_diffrn_reflns_theta_full        28.5
_cell_measurement_reflns_used    90364
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      27.5
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_diffrn_reflns_av_R_equivalents  0.025
_computing_structure_solution    
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_F_000             2976

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 'Waasmaier & Kirfel, 1995'
'H ' 'H ' 0.0000 0.0000 'Waasmaier & Kirfel, 1995'
'N ' 'N ' 0.0061 0.0033 'Waasmaier & Kirfel, 1995'
'O ' 'O ' 0.0106 0.0060 'Waasmaier & Kirfel, 1995'

# Refinement statistics
_reflns_d_resolution_low         2.35
_reflns_d_resolution_high        0.62
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_refine_ls_matrix_type           full
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.012
_reflns_number_total             9913
_refine_ls_R_factor_all          0.113
_refine_ls_wR_factor_all         0.163
_refine_ls_goodness_of_fit_all   1.070
_reflns_number_gt                5715
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.072
_refine_ls_wR_factor_gt          0.155
_refine_ls_goodness_of_fit_gt    1.163
_refine_ls_number_reflns         5684
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_number_constraints    49
_refine_ls_wR_factor_ref         0.155
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
 Refinement on F².
;
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
; w = 1 / ( s²(Fo²) + 0.10000 * Fo²)
;
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_computing_structure_refinement  'maXus(Mackay et al., 1999)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus(Mackay et al., 1999)'
_atom_sites_solution_hydrogens   'geom, diff'
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.11
#==================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O14 0.23941(11) 0.21546(10) 0.48386(7) 0.0426(10) 1.00 Uij
N9 -0.00655(13) 0.08178(11) 0.53718(8) 0.0345(11) 1.00 Uij
C10 0.04086(17) 0.13126(13) 0.51042(10) 0.0330(13) 1.00 Uij
O44 -0.29609(12) 0.01481(10) 0.52010(8) 0.0477(11) 1.00 Uij
C11 -0.00883(16) 0.16703(13) 0.47439(10) 0.0314(13) 1.00 Uij
C1 0.12404(17) 0.14596(14) 0.51502(10) 0.0360(14) 1.00 Uij
C2 0.15767(17) 0.19781(14) 0.48279(10) 0.0361(14) 1.00 Uij
C13 -0.08586(17) 0.08448(13) 0.51889(10) 0.0337(13) 1.00 Uij
C32 -0.28333(17) 0.16350(15) 0.36072(11) 0.0388(14) 1.00 Uij
C24 0.03687(17) 0.36895(14) 0.38758(11) 0.0385(14) 1.00 Uij
C46 0.02117(17) 0.02981(14) 0.57558(11) 0.0390(14) 1.00 Uij
C12 -0.09081(17) 0.13615(13) 0.47969(10) 0.0328(13) 1.00 Uij
C5 -0.16501(17) 0.14602(13) 0.45520(10) 0.0355(14) 1.00 Uij
C30 -0.31649(18) 0.11747(14) 0.44747(11) 0.0408(15) 1.00 Uij
C4 0.02671(17) 0.21893(13) 0.44293(10) 0.0348(14) 1.00 Uij
C16 0.15193(17) 0.28578(14) 0.41156(10) 0.0382(14) 1.00 Uij
C3 0.10993(17) 0.23600(13) 0.44600(10) 0.0347(13) 1.00 Uij
C31 -0.33980(17) 0.14317(14) 0.40237(11) 0.0382(14) 1.00 Uij
C7 -0.22607(17) 0.05375(14) 0.50901(10) 0.0386(14) 1.00 Uij
C17 0.12138(17) 0.34009(14) 0.38222(10) 0.0365(14) 1.00 Uij
C33 -0.2249(2) 0.11609(17) 0.34032(12) 0.0499(17) 1.00 Uij
C15 0.28810(18) 0.18067(16) 0.52151(11) 0.0428(15) 1.00 Uij
C45 -0.29504(19) -0.02981(15) 0.56424(12) 0.0470(16) 1.00 Uij
C6 -0.23440(17) 0.10556(14) 0.46872(10) 0.0363(14) 1.00 Uij
C8 -0.15307(17) 0.04256(14) 0.53383(10) 0.0362(14) 1.00 Uij
C38 -0.42884(17) 0.15427(15) 0.39160(11) 0.0395(14) 1.00 Uij
C18 0.17368(18) 0.37817(15) 0.34408(10) 0.0387(14) 1.00 Uij
C42 -0.5621(2) 0.20073(19) 0.41373(14) 0.0561(19) 1.00 Uij
C37 -0.2884(2) 0.23346(17) 0.34062(12) 0.0509(17) 1.00 Uij
C29 0.01521(18) 0.41004(16) 0.42972(12) 0.0454(16) 1.00 Uij
C39 -0.4615(2) 0.12962(18) 0.34648(12) 0.0526(17) 1.00 Uij
C43 -0.48062(19) 0.18996(16) 0.42549(12) 0.0461(16) 1.00 Uij
C47 0.0009(2) 0.05365(17) 0.62931(11) 0.0504(17) 1.00 Uij
C25 -0.0212(2) 0.36072(18) 0.34965(13) 0.0558(19) 1.00 Uij
C19 0.2503(2) 0.35264(17) 0.32928(13) 0.0532(18) 1.00 Uij
C48 0.0565(2) 0.1149(2) 0.64680(13) 0.064(2) 1.00 Uij
C28 -0.0605(2) 0.44277(18) 0.43389(15) 0.061(2) 1.00 Uij
C51 -0.0724(3) -0.06230(19) 0.65845(14) 0.074(2) 1.00 Uij
C41 -0.5949(2) 0.1752(2) 0.36896(14) 0.060(2) 1.00 Uij
C21 0.2691(2) 0.45206(19) 0.27176(13) 0.061(2) 1.00 Uij
C40 -0.5440(2) 0.1390(2) 0.33544(14) 0.062(2) 1.00 Uij
C34 -0.1742(2) 0.1400(2) 0.30173(13) 0.060(2) 1.00 Uij
C50 -0.0006(3) -0.0127(2) 0.66417(14) 0.072(2) 1.00 Uij
C20 0.2972(2) 0.38904(19) 0.29427(14) 0.059(2) 1.00 Uij
C27 -0.1173(2) 0.4350(2) 0.39634(18) 0.069(2) 1.00 Uij
C23 0.1474(2) 0.44300(18) 0.32115(13) 0.062(2) 1.00 Uij
C35 -0.1806(2) 0.2103(2) 0.28267(13) 0.065(2) 1.00 Uij
C26 -0.0989(2) 0.3940(2) 0.35456(17) 0.071(2) 1.00 Uij
C22 0.1955(3) 0.4791(2) 0.28623(16) 0.077(2) 1.00 Uij
C36 -0.2384(3) 0.2560(2) 0.30200(14) 0.069(2) 1.00 Uij
C49 0.0314(3) 0.1525(2) 0.69578(15) 0.084(3) 1.00 Uij
C53 -0.1449(5) -0.1656(3) 0.6990(2) 0.097(4) 1.00 Uij
C52 -0.0727(4) -0.1225(3) 0.6974(2) 0.095(4) 1.00 Uij
H5 -0.173910 0.183419 0.426599 0.040485 1.00 Uiso
H30 -0.362090 0.101673 0.470965 0.045193 1.00 Uiso
H29 0.054312 0.414836 0.455922 0.049447 1.00 Uiso
H8 -0.147666 0.012560 0.565326 0.040952 1.00 Uiso
H20 0.355247 0.377440 0.285574 0.063684 1.00 Uiso
H1 0.159327 0.119309 0.540124 0.041267 1.00 Uiso
H22 0.175972 0.524777 0.272785 0.084153 1.00 Uiso
H4 -0.013309 0.247421 0.419742 0.039349 1.00 Uiso
H27 -0.178722 0.449508 0.401635 0.071714 1.00 Uiso
H34 -0.127326 0.113181 0.287239 0.064630 1.00 Uiso
H43 -0.456608 0.214097 0.457538 0.051130 1.00 Uiso
H16 0.207509 0.266074 0.402473 0.043609 1.00 Uiso
H19 0.270925 0.307778 0.343458 0.056532 1.00 Uiso
H23 0.095328 0.463583 0.330357 0.066609 1.00 Uiso
H21 0.301796 0.475577 0.246431 0.066289 1.00 Uiso
H33 -0.217988 0.069170 0.358490 0.055322 1.00 Uiso
H35 -0.145295 0.220887 0.254208 0.068841 1.00 Uiso
H51A -0.062984 -0.088479 0.626717 0.079687 1.00 Uiso
H51B -0.122851 -0.035820 0.661326 0.079687 1.00 Uiso
H37 -0.327438 0.267755 0.353921 0.055683 1.00 Uiso
H36 -0.244892 0.304360 0.288231 0.073612 1.00 Uiso
H42 -0.596673 0.226865 0.436802 0.062022 1.00 Uiso
H41 -0.651809 0.183070 0.361668 0.063958 1.00 Uiso
H40 -0.566121 0.119640 0.304720 0.067429 1.00 Uiso
H15A 0.284338 0.121339 0.516001 0.047544 1.00 Uiso
H15B 0.267771 0.190968 0.557169 0.047544 1.00 Uiso
H15C 0.343451 0.198952 0.521425 0.047544 1.00 Uiso
H26 -0.143901 0.395700 0.327835 0.078348 1.00 Uiso
H39 -0.421129 0.107593 0.320062 0.057653 1.00 Uiso
H25 -0.010286 0.323594 0.321616 0.060728 1.00 Uiso
H28 -0.073229 0.470636 0.463539 0.066101 1.00 Uiso
H50A 0.047421 -0.041628 0.657604 0.078908 1.00 Uiso
H50B 0.000054 0.003569 0.698525 0.078908 1.00 Uiso
H46A -0.003945 -0.014468 0.572550 0.045742 1.00 Uiso
H46B 0.080175 0.020530 0.575599 0.045742 1.00 Uiso
H45A -0.347027 -0.053878 0.567845 0.054289 1.00 Uiso
H45B -0.285037 0.000555 0.593132 0.054289 1.00 Uiso
H45C -0.252528 -0.066024 0.561489 0.054289 1.00 Uiso
H47 -0.054286 0.071782 0.628974 0.056384 1.00 Uiso
H48A 0.110239 0.094948 0.651996 0.071305 1.00 Uiso
H48B 0.058794 0.152376 0.621440 0.071305 1.00 Uiso
H49A 0.069919 0.190230 0.704587 0.094625 1.00 Uiso
H49B 0.029527 0.116390 0.722089 0.094625 1.00 Uiso
H49C -0.021919 0.173819 0.691533 0.094625 1.00 Uiso
H52A -0.027839 -0.154923 0.690240 0.124915 1.00 Uiso
H52B -0.065100 -0.100835 0.730029 0.124915 1.00 Uiso
H53A -0.141857 -0.203368 0.724109 0.131979 1.00 Uiso
H53B -0.152798 -0.187655 0.666505 0.131979 1.00 Uiso
H53C -0.190058 -0.133567 0.706294 0.131979 1.00 Uiso



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
C15 O14 C2 C1 -3.1(2) . . . . ?
C15 O14 C2 C3 177.4(3) . . . . ?
C13 N9 C10 C11 0.4(2) . . . . ?
C13 N9 C10 C1 -178.5(4) . . . . ?
C10 N9 C13 C12 0.1(2) . . . . ?
C10 N9 C13 C8 178.0(4) . . . . ?
C46 N9 C10 C11 175.5(4) . . . . ?
C46 N9 C10 C1 -3.3(3) . . . . ?
C10 N9 C46 C47 103.7(3) . . . . ?
C46 N9 C13 C12 -175.3(3) . . . . ?
C46 N9 C13 C8 2.7(3) . . . . ?
C13 N9 C46 C47 -81.8(3) . . . . ?
C11 C10 N9 C13 0.4(2) . . . . ?
C11 C10 N9 C46 175.5(4) . . . . ?
N9 C10 C11 C12 -0.7(2) . . . . ?
N9 C10 C11 C4 -179.5(3) . . . . ?
N9 C10 C1 C2 178.9(4) . . . . ?
C1 C10 N9 C13 -178.5(4) . . . . ?
C1 C10 N9 C46 -3.3(3) . . . . ?
C11 C10 C1 C2 0.2(2) . . . . ?
C1 C10 C11 C12 178.3(3) . . . . ?
C1 C10 C11 C4 -0.6(3) . . . . ?
C45 O44 C7 C6 -171.3(3) . . . . ?
C45 O44 C7 C8 10.2(3) . . . . ?
C12 C11 C10 N9 -0.7(2) . . . . ?
C12 C11 C10 C1 178.3(3) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C10 C11 C12 C5 -177.9(4) . . . . ?
C4 C11 C10 N9 -179.5(3) . . . . ?
C4 C11 C10 C1 -0.6(3) . . . . ?
C10 C11 C4 C3 0.4(2) . . . . ?
C4 C11 C12 C13 179.3(4) . . . . ?
C4 C11 C12 C5 0.7(3) . . . . ?
C12 C11 C4 C3 -178.0(5) . . . . ?
C10 C1 C2 O14 -179.1(4) . . . . ?
C2 C1 C10 N9 178.9(4) . . . . ?
C2 C1 C10 C11 0.2(2) . . . . ?
C10 C1 C2 C3 0.4(2) . . . . ?
O14 C2 C1 C10 -179.1(4) . . . . ?
C1 C2 O14 C15 -3.1(2) . . . . ?
O14 C2 C3 C4 178.9(4) . . . . ?
O14 C2 C3 C16 3.7(2) . . . . ?
C3 C2 O14 C15 177.4(3) . . . . ?
C3 C2 C1 C10 0.4(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 C3 C16 -175.9(4) . . . . ?
C12 C13 N9 C10 0.1(2) . . . . ?
N9 C13 C12 C11 -0.5(2) . . . . ?
C12 C13 N9 C46 -175.3(3) . . . . ?
N9 C13 C12 C5 178.4(3) . . . . ?
C8 C13 N9 C10 178.0(4) . . . . ?
C8 C13 N9 C46 2.7(3) . . . . ?
N9 C13 C8 C7 -178.3(4) . . . . ?
C8 C13 C12 C11 -178.6(3) . . . . ?
C8 C13 C12 C5 0.3(3) . . . . ?
C12 C13 C8 C7 -0.6(3) . . . . ?
C33 C32 C31 C30 55.5(3) . . . . ?
C33 C32 C31 C38 -125.5(4) . . . . ?
C31 C32 C33 C34 -179.4(5) . . . . ?
C37 C32 C31 C30 -124.5(4) . . . . ?
C37 C32 C31 C38 54.5(3) . . . . ?
C31 C32 C37 C36 -179.8(5) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C33 C32 C37 C36 0.2(3) . . . . ?
C29 C24 C17 C16 69.6(3) . . . . ?
C29 C24 C17 C18 -106.7(3) . . . . ?
C17 C24 C29 C28 174.5(4) . . . . ?
C25 C24 C17 C16 -115.1(4) . . . . ?
C25 C24 C17 C18 68.6(3) . . . . ?
C17 C24 C25 C26 -175.0(5) . . . . ?
C25 C24 C29 C28 -1.0(3) . . . . ?
C29 C24 C25 C26 0.5(3) . . . . ?
C47 C46 N9 C10 103.7(3) . . . . ?
C47 C46 N9 C13 -81.8(3) . . . . ?
N9 C46 C47 C48 -74.8(3) . . . . ?
N9 C46 C47 C50 157.4(3) . . . . ?
C11 C12 C13 N9 -0.5(2) . . . . ?
C13 C12 C11 C10 0.7(2) . . . . ?
C13 C12 C11 C4 179.3(4) . . . . ?
C11 C12 C13 C8 -178.6(3) . . . . ?
C5 C12 C11 C10 -177.9(4) . . . . ?
C5 C12 C11 C4 0.7(3) . . . . ?
C11 C12 C5 C6 178.3(5) . . . . ?
C5 C12 C13 N9 178.4(3) . . . . ?
C13 C12 C5 C6 -0.1(2) . . . . ?
C5 C12 C13 C8 0.3(3) . . . . ?
C6 C5 C12 C11 178.3(5) . . . . ?
C6 C5 C12 C13 -0.1(2) . . . . ?
C12 C5 C6 C30 174.6(4) . . . . ?
C12 C5 C6 C7 0.3(2) . . . . ?
C6 C30 C31 C32 2.9(3) . . . . ?
C31 C30 C6 C5 28.5(3) . . . . ?
C31 C30 C6 C7 -157.3(5) . . . . ?
C6 C30 C31 C38 -176.1(5) . . . . ?
C3 C4 C11 C10 0.4(2) . . . . ?
C11 C4 C3 C2 0.2(2) . . . . ?
C3 C4 C11 C12 -178.0(5) . . . . ?
C11 C4 C3 C16 175.2(4) . . . . ?
C17 C16 C3 C2 -162.6(4) . . . . ?
C3 C16 C17 C24 12.5(3) . . . . ?
C17 C16 C3 C4 22.4(3) . . . . ?
C3 C16 C17 C18 -171.4(5) . . . . ?
C4 C3 C2 O14 178.9(4) . . . . ?
C2 C3 C4 C11 0.2(2) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
C16 C3 C2 O14 3.7(2) . . . . ?
C16 C3 C2 C1 -175.9(4) . . . . ?
C2 C3 C16 C17 -162.6(4) . . . . ?
C16 C3 C4 C11 175.2(4) . . . . ?
C4 C3 C16 C17 22.4(3) . . . . ?
C30 C31 C32 C33 55.5(3) . . . . ?
C32 C31 C30 C6 2.9(3) . . . . ?
C30 C31 C32 C37 -124.5(4) . . . . ?
C38 C31 C32 C33 -125.5(4) . . . . ?
C38 C31 C32 C37 54.5(3) . . . . ?
C32 C31 C38 C39 47.0(3) . . . . ?
C32 C31 C38 C43 -132.1(4) . . . . ?
C38 C31 C30 C6 -176.1(5) . . . . ?
C30 C31 C38 C39 -133.9(4) . . . . ?
C30 C31 C38 C43 47.0(3) . . . . ?
O44 C7 C6 C5 -179.1(4) . . . . ?
O44 C7 C6 C30 6.3(2) . . . . ?
C6 C7 O44 C45 -171.3(3) . . . . ?
O44 C7 C8 C13 179.1(4) . . . . ?
C8 C7 O44 C45 10.2(3) . . . . ?
C6 C7 C8 C13 0.8(3) . . . . ?
C8 C7 C6 C5 -0.6(3) . . . . ?
C8 C7 C6 C30 -175.2(4) . . . . ?
C24 C17 C16 C3 12.5(3) . . . . ?
C16 C17 C24 C29 69.6(3) . . . . ?
C16 C17 C24 C25 -115.1(4) . . . . ?
C18 C17 C24 C29 -106.7(3) . . . . ?
C18 C17 C24 C25 68.6(3) . . . . ?
C24 C17 C18 C19 -171.2(4) . . . . ?
C24 C17 C18 C23 9.1(3) . . . . ?
C18 C17 C16 C3 -171.4(5) . . . . ?
C16 C17 C18 C19 12.5(3) . . . . ?
C16 C17 C18 C23 -167.2(4) . . . . ?
C34 C33 C32 C31 -179.4(5) . . . . ?
C34 C33 C32 C37 0.6(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C30 C6 C5 C12 174.6(4) . . . . ?
C5 C6 C30 C31 28.5(3) . . . . ?
C5 C6 C7 O44 -179.1(4) . . . . ?
C7 C6 C5 C12 0.3(2) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C30 C6 C7 O44 6.3(2) . . . . ?
C7 C6 C30 C31 -157.3(5) . . . . ?
C30 C6 C7 C8 -175.2(4) . . . . ?
C7 C8 C13 N9 -178.3(4) . . . . ?
C13 C8 C7 O44 179.1(4) . . . . ?
C7 C8 C13 C12 -0.6(3) . . . . ?
C13 C8 C7 C6 0.8(3) . . . . ?
C39 C38 C31 C32 47.0(3) . . . . ?
C39 C38 C31 C30 -133.9(4) . . . . ?
C31 C38 C39 C40 179.9(5) . . . . ?
C43 C38 C31 C32 -132.1(4) . . . . ?
C43 C38 C31 C30 47.0(3) . . . . ?
C31 C38 C43 C42 178.5(4) . . . . ?
C39 C38 C43 C42 -0.6(3) . . . . ?
C43 C38 C39 C40 -1.1(3) . . . . ?
C19 C18 C17 C24 -171.2(4) . . . . ?
C19 C18 C17 C16 12.5(3) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?
C23 C18 C17 C24 9.1(3) . . . . ?
C23 C18 C17 C16 -167.2(4) . . . . ?
C17 C18 C23 C22 179.4(5) . . . . ?
C23 C18 C19 C20 0.0(3) . . . . ?
C19 C18 C23 C22 -0.4(3) . . . . ?
C41 C42 C43 C38 1.5(3) . . . . ?
C43 C42 C41 C40 -0.7(3) . . . . ?
C36 C37 C32 C31 -179.8(5) . . . . ?
C36 C37 C32 C33 0.2(3) . . . . ?
C32 C37 C36 C35 -1.3(3) . . . . ?
C28 C29 C24 C17 174.5(4) . . . . ?
C28 C29 C24 C25 -1.0(3) . . . . ?
C24 C29 C28 C27 0.6(3) . . . . ?
C40 C39 C38 C31 179.9(5) . . . . ?
C40 C39 C38 C43 -1.1(3) . . . . ?
C38 C39 C40 C41 1.8(3) . . . . ?
C42 C43 C38 C31 178.5(4) . . . . ?
C42 C43 C38 C39 -0.6(3) . . . . ?
C38 C43 C42 C41 1.5(3) . . . . ?
C48 C47 C46 N9 -74.8(3) . . . . ?
C46 C47 C48 C49 168.9(4) . . . . ?
C50 C47 C46 N9 157.4(3) . . . . ?
C46 C47 C50 C51 -73.0(3) . . . . ?
C48 C47 C50 C51 160.5(4) . . . . ?
C50 C47 C48 C49 -65.3(4) . . . . ?
C26 C25 C24 C17 -175.0(5) . . . . ?
C26 C25 C24 C29 0.5(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C20 C19 C18 C17 -179.7(5) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C20 C19 C18 C23 0.0(3) . . . . ?
C49 C48 C47 C46 168.9(4) . . . . ?
C49 C48 C47 C50 -65.3(4) . . . . ?
C27 C28 C29 C24 0.6(3) . . . . ?
C29 C28 C27 C26 0.5(4) . . . . ?
C52 C51 C50 C47 -174.9(5) . . . . ?
C50 C51 C52 C53 171.5(6) . . . . ?
C42 C41 C40 C39 -0.9(3) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C22 C21 C20 C19 2.5(4) . . . . ?
C20 C21 C22 C23 -2.8(4) . . . . ?
C41 C40 C39 C38 1.8(3) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C35 C34 C33 C32 -0.4(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C51 C50 C47 C46 -73.0(3) . . . . ?
C51 C50 C47 C48 160.5(4) . . . . ?
C47 C50 C51 C52 -174.9(5) . . . . ?
C21 C20 C19 C18 -1.1(3) . . . . ?
C19 C20 C21 C22 2.5(4) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C28 C27 C26 C25 -1.1(4) . . . . ?
C22 C23 C18 C17 179.4(5) . . . . ?
C22 C23 C18 C19 -0.4(3) . . . . ?
C18 C23 C22 C21 1.8(3) . . . . ?
C36 C35 C34 C33 -0.6(3) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C27 C26 C25 C24 0.6(4) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C21 C22 C23 C18 1.8(3) . . . . ?
C23 C22 C21 C20 -2.8(4) . . . . ?
C35 C36 C37 C32 -1.3(3) . . . . ?
C37 C36 C35 C34 1.5(3) . . . . ?
C53 C52 C51 C50 171.5(6) . . . . ?

_geom_special_details            
;
All standard uncertainties (except dihedral angles between
l.s. planes) are estimated using the full covariance matrix.
The standard uncertainties in cell dimensions are are used in
calculating the standard uncertainties of bond distances,
angles and torsion angles. Angles between l.s. planes have
standard uncertainties calculated from atomic positional
standard uncertainties; the errors in cell dimensions are
not used in this case.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O14 C2 1.373(2) . . ?
O14 C15 1.426(2) . . ?
N9 C10 1.384(2) . . ?
N9 C13 1.384(2) . . ?
N9 C46 1.463(2) . . ?
C10 C11 1.414(2) . . ?
C10 C1 1.389(2) . . ?
O44 C7 1.377(2) . . ?
O44 C45 1.427(2) . . ?
C11 C12 1.458(2) . . ?
C11 C4 1.389(2) . . ?
C1 C2 1.388(2) . . ?
C2 C3 1.431(2) . . ?
C13 C12 1.406(2) . . ?
C13 C8 1.394(2) . . ?
C32 C31 1.487(2) . . ?
C32 C33 1.396(3) . . ?
C32 C37 1.383(3) . . ?
C24 C17 1.483(2) . . ?
C24 C29 1.392(3) . . ?
C24 C25 1.392(3) . . ?
C46 C47 1.528(3) . . ?
C12 C5 1.387(2) . . ?
C5 C6 1.398(2) . . ?
C30 C31 1.342(2) . . ?
C30 C6 1.470(3) . . ?
C4 C3 1.396(2) . . ?
C16 C3 1.459(2) . . ?
C16 C17 1.354(2) . . ?
C31 C38 1.495(2) . . ?
C7 C6 1.434(2) . . ?
C7 C8 1.377(2) . . ?
C17 C18 1.496(2) . . ?
C33 C34 1.388(3) . . ?
C38 C39 1.387(3) . . ?
C38 C43 1.396(3) . . ?
C18 C19 1.392(3) . . ?
C18 C23 1.396(3) . . ?
C42 C43 1.380(3) . . ?
C42 C41 1.385(3) . . ?
C37 C36 1.374(3) . . ?
C29 C28 1.377(3) . . ?
C39 C40 1.389(3) . . ?
C47 C48 1.510(3) . . ?
C47 C50 1.523(3) . . ?
C25 C26 1.411(3) . . ?
C19 C20 1.375(3) . . ?
C48 C49 1.527(3) . . ?
C28 C27 1.369(3) . . ?
C51 C50 1.488(4) . . ?
C51 C52 1.507(4) . . ?
C41 C40 1.386(3) . . ?
C21 C20 1.373(3) . . ?
C21 C22 1.354(3) . . ?
C34 C35 1.379(3) . . ?
C27 C26 1.372(4) . . ?
C23 C22 1.382(3) . . ?
C35 C36 1.358(3) . . ?
C53 C52 1.417(5) . . ?
C1 H1 1.006 . . ?
C46 H46A 0.908 . . ?
C46 H46B 0.978 . . ?
C5 H5 1.031 . . ?
C30 H30 1.013 . . ?
C4 H4 1.037 . . ?
C16 H16 1.005 . . ?
C33 H33 0.988 . . ?
C15 H15A 1.092 . . ?
C15 H15B 1.022 . . ?
C15 H15C 0.963 . . ?
C45 H45A 0.960 . . ?
C45 H45B 0.960 . . ?
C45 H45C 0.960 . . ?
C8 H8 1.003 . . ?
C42 H42 0.960 . . ?
C37 H37 0.960 . . ?
C29 H29 0.949 . . ?
C39 H39 1.043 . . ?
C43 H43 1.035 . . ?
C47 H47 0.960 . . ?
C25 H25 1.022 . . ?
C19 H19 0.960 . . ?
C48 H48A 0.960 . . ?
C48 H48B 0.960 . . ?
C28 H28 0.960 . . ?
C51 H51A 0.981 . . ?
C51 H51B 0.957 . . ?
C41 H41 0.960 . . ?
C21 H21 0.960 . . ?
C40 H40 0.960 . . ?
C34 H34 0.986 . . ?
C50 H50A 0.960 . . ?
C50 H50B 0.960 . . ?
C20 H20 0.997 . . ?
C27 H27 1.047 . . ?
C23 H23 0.960 . . ?
C35 H35 0.971 . . ?
C26 H26 1.023 . . ?
C22 H22 0.960 . . ?
C36 H36 0.960 . . ?
C49 H49A 0.960 . . ?
C49 H49B 0.960 . . ?
C49 H49C 0.960 . . ?
C53 H53A 0.960 . . ?
C52 H52B 0.960 . . ?


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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O14 C15 116.89(13) . . . ?
C10 N9 C13 108.64(13) . . . ?
C10 N9 C46 127.30(14) . . . ?
C13 N9 C46 123.87(13) . . . ?
N9 C10 C11 109.07(14) . . . ?
N9 C10 C1 128.81(15) . . . ?
C11 C10 C1 122.11(15) . . . ?
C7 O44 C45 117.31(14) . . . ?
C10 C11 C12 106.47(13) . . . ?
C10 C11 C4 118.77(15) . . . ?
C12 C11 C4 134.75(15) . . . ?
C10 C1 C2 117.6(2) . . . ?
O14 C2 C1 122.07(14) . . . ?
O14 C2 C3 115.46(14) . . . ?
C1 C2 C3 122.5(2) . . . ?
N9 C13 C12 109.74(14) . . . ?
N9 C13 C8 128.09(15) . . . ?
C12 C13 C8 122.1(2) . . . ?
C31 C32 C33 124.0(2) . . . ?
C31 C32 C37 118.7(2) . . . ?
C33 C32 C37 117.4(2) . . . ?
C17 C24 C29 120.2(2) . . . ?
C17 C24 C25 121.7(2) . . . ?
C29 C24 C25 117.9(2) . . . ?
N9 C46 C47 113.66(14) . . . ?
C11 C12 C13 106.07(14) . . . ?
C11 C12 C5 134.93(15) . . . ?
C13 C12 C5 119.0(2) . . . ?
C12 C5 C6 121.3(2) . . . ?
C31 C30 C6 130.8(2) . . . ?
C11 C4 C3 121.53(15) . . . ?
C3 C16 C17 129.9(2) . . . ?
C2 C3 C4 117.52(15) . . . ?
C2 C3 C16 118.3(2) . . . ?
C4 C3 C16 124.0(2) . . . ?
C32 C31 C30 125.2(2) . . . ?
C32 C31 C38 115.24(15) . . . ?
C30 C31 C38 119.6(2) . . . ?
O44 C7 C6 114.81(15) . . . ?
O44 C7 C8 122.68(15) . . . ?
C6 C7 C8 122.5(2) . . . ?
C24 C17 C16 123.1(2) . . . ?
C24 C17 C18 115.59(14) . . . ?
C16 C17 C18 121.2(2) . . . ?
C32 C33 C34 120.0(2) . . . ?
C5 C6 C30 124.20(15) . . . ?
C5 C6 C7 117.49(15) . . . ?
C30 C6 C7 118.07(15) . . . ?
C13 C8 C7 117.64(15) . . . ?
C31 C38 C39 119.7(2) . . . ?
C31 C38 C43 121.9(2) . . . ?
C39 C38 C43 118.4(2) . . . ?
C17 C18 C19 123.4(2) . . . ?
C17 C18 C23 120.8(2) . . . ?
C19 C18 C23 115.8(2) . . . ?
C43 C42 C41 121.3(2) . . . ?
C32 C37 C36 121.8(2) . . . ?
C24 C29 C28 121.7(2) . . . ?
C38 C39 C40 121.0(2) . . . ?
C38 C43 C42 120.2(2) . . . ?
C46 C47 C48 111.6(2) . . . ?
C46 C47 C50 110.3(2) . . . ?
C48 C47 C50 114.1(2) . . . ?
C24 C25 C26 119.9(2) . . . ?
C18 C19 C20 122.1(2) . . . ?
C47 C48 C49 115.6(2) . . . ?
C29 C28 C27 120.3(2) . . . ?
C50 C51 C52 111.9(3) . . . ?
C42 C41 C40 118.7(2) . . . ?
C20 C21 C22 118.5(2) . . . ?
C39 C40 C41 120.3(2) . . . ?
C33 C34 C35 121.1(2) . . . ?
C47 C50 C51 115.6(2) . . . ?
C19 C20 C21 120.7(2) . . . ?
C28 C27 C26 119.8(2) . . . ?
C18 C23 C22 121.3(2) . . . ?
C34 C35 C36 118.8(2) . . . ?
C25 C26 C27 120.4(2) . . . ?
C21 C22 C23 121.5(2) . . . ?
C37 C36 C35 120.8(2) . . . ?
C51 C52 C53 115.1(4) . . . ?
C10 C1 H1 121.7 . . . ?
C2 C1 H1 120.7 . . . ?
N9 C46 H46A 111.9 . . . ?
N9 C46 H46B 114.6 . . . ?
C47 C46 H46A 103.7 . . . ?
C47 C46 H46B 105.2 . . . ?
H46A C46 H46B 106.9 . . . ?
C12 C5 H5 123.7 . . . ?
C6 C5 H5 115.0 . . . ?
C31 C30 H30 116.2 . . . ?
C6 C30 H30 113.0 . . . ?
C11 C4 H4 115.8 . . . ?
C3 C4 H4 122.5 . . . ?
C3 C16 H16 110.69 . . . ?
C17 C16 H16 117.0 . . . ?
C32 C33 H33 115.0 . . . ?
C34 C33 H33 124.4 . . . ?
O14 C15 H15A 108.29 . . . ?
O14 C15 H15B 112.85 . . . ?
O14 C15 H15C 111.6 . . . ?
H15A C15 H15B 106.7 . . . ?
H15A C15 H15C 113.2 . . . ?
H15B C15 H15C 104.1 . . . ?
O44 C45 H45A 109.3 . . . ?
O44 C45 H45B 109.39 . . . ?
O44 C45 H45C 109.7 . . . ?
H45A C45 H45B 109.5 . . . ?
H45A C45 H45C 109.5 . . . ?
H45B C45 H45C 109.5 . . . ?
C13 C8 H8 117.8 . . . ?
C7 C8 H8 123.8 . . . ?
C43 C42 H42 119.5 . . . ?
C41 C42 H42 119.1 . . . ?
C32 C37 H37 119.7 . . . ?
C36 C37 H37 118.4 . . . ?
C24 C29 H29 118.0 . . . ?
C28 C29 H29 120.4 . . . ?
C38 C39 H39 117.6 . . . ?
C40 C39 H39 121.2 . . . ?
C38 C43 H43 119.9 . . . ?
C42 C43 H43 119.4 . . . ?
C46 C47 H47 107.0 . . . ?
C48 C47 H47 108.2 . . . ?
C50 C47 H47 105.3 . . . ?
C24 C25 H25 118.7 . . . ?
C26 C25 H25 120.5 . . . ?
C18 C19 H19 119.2 . . . ?
C20 C19 H19 118.7 . . . ?
C47 C48 H48A 108.3 . . . ?
C47 C48 H48B 109.4 . . . ?
C49 C48 H48A 107.0 . . . ?
C49 C48 H48B 106.9 . . . ?
H48A C48 H48B 109.5 . . . ?
C29 C28 H28 119.3 . . . ?
C27 C28 H28 120.4 . . . ?
C50 C51 H51A 105.0 . . . ?
C50 C51 H51B 111.4 . . . ?
C52 C51 H51A 103.8 . . . ?
C52 C51 H51B 108.0 . . . ?
H51A C51 H51B 116.6 . . . ?
C42 C41 H41 119.9 . . . ?
C40 C41 H41 121.4 . . . ?
C20 C21 H21 119.5 . . . ?
C22 C21 H21 122.1 . . . ?
C39 C40 H40 120.0 . . . ?
C41 C40 H40 119.7 . . . ?
C33 C34 H34 126.6 . . . ?
C35 C34 H34 112.0 . . . ?
C47 C50 H50A 108.1 . . . ?
C47 C50 H50B 109.5 . . . ?
C51 C50 H50A 107.0 . . . ?
C51 C50 H50B 107.0 . . . ?
H50A C50 H50B 109.5 . . . ?
C19 C20 H20 125.7 . . . ?
C21 C20 H20 113.2 . . . ?
C28 C27 H27 121.7 . . . ?
C26 C27 H27 117.1 . . . ?
C18 C23 H23 119.4 . . . ?
C22 C23 H23 119.3 . . . ?
C34 C35 H35 115.2 . . . ?
C36 C35 H35 125.8 . . . ?
C25 C26 H26 126.5 . . . ?
C27 C26 H26 112.8 . . . ?
C21 C22 H22 120.2 . . . ?
C23 C22 H22 118.2 . . . ?
C37 C36 H36 119.5 . . . ?
C35 C36 H36 119.7 . . . ?
C48 C49 H49A 110.7 . . . ?
C48 C49 H49B 108.8 . . . ?
C48 C49 H49C 108.9 . . . ?
H49A C49 H49B 109.5 . . . ?
C53 C52 H52B 108.0 . . . ?
H52A C52 H52B 109.5 . . . ?


loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O14 C5 3.379(2) 1_555 5_556 ?
C5 C15 3.305(2) 1_555 5_456 ?
H30 H27 3.3927 1_555 6_445 ?
H29 H28 3.0038 1_555 2_566 ?
H29 H45A 3.0657 1_555 5_556 ?
H29 H45B 3.3092 1_555 5_556 ?
H20 H35 3.0394 1_555 4_555 ?
H20 H51B 3.2296 1_555 5_556 ?
H1 H27 3.3100 1_555 5_556 ?
H1 H45C 3.2480 1_555 2_556 ?
H22 H53C 3.0024 1_555 5_556 ?
H4 H51A 3.3832 1_555 2_556 ?
H34 H52B 3.1828 1_555 2_556 ?
H43 H48B 3.2213 1_555 5_456 ?
H23 H45A 3.3026 1_555 5_556 ?
H33 H46B 3.2858 1_555 2_556 ?
H35 H41 3.1575 1_555 4_555 ?


_chemical_melting_point          439
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/THF'
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_AB9
_database_code_depnum_ccdc_archive 'CCDC 1042468'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'2,7-Bis(2,2-diphenylethenyl)-9-(2-ethylhexyl)-3,6-dimethoxycarbazole '
_chemical_name_common            ?
_chemical_melting_point          417
_chemical_formula_moiety         '2(C50 H49 N O2), C H4 O '
_chemical_formula_sum            'C101 H102 N2 O5'
_chemical_formula_weight         1423.85

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   20.8163(5)
_cell_length_b                   7.6277(2)
_cell_length_c                   26.4292(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0202(15)
_cell_angle_gamma                90.00
_cell_volume                     4195.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2307
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      27.0

# start Validation Reply Form
_vrf_PLAT420_AB9                 
;
PROBLEM: D-H Without Acceptor      *O1M    -  *H1M    ...          ? 
RESPONSE: In the crystal structure there are disordered methanol 
molecules. 
;
# end Validation Reply Form

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      1.118
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(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-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14982
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.5
_reflns_number_total             9437
_reflns_number_gt                5135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1299P)²+3.2920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9437
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.2709
_refine_ls_wR_factor_gt          0.2235
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.99964(15) 0.1366(4) 0.37006(11) 0.0288(7) Uani 1 1 d . . .
H1 H 0.9825 0.0895 0.3403 0.035 Uiso 1 1 calc R . .
C2 C 1.06201(14) 0.2017(4) 0.37122(11) 0.0293(7) Uani 1 1 d . . .
C3 C 1.08625(14) 0.2734(4) 0.41783(11) 0.0307(7) Uani 1 1 d . . .
C4 C 1.05041(15) 0.2768(4) 0.46099(11) 0.0304(7) Uani 1 1 d . . .
H4 H 1.0674 0.3232 0.4909 0.036 Uiso 1 1 calc R . .
C5 C 0.93235(14) 0.2250(4) 0.54789(11) 0.0294(7) Uani 1 1 d . . .
H5 H 0.9662 0.2767 0.5658 0.035 Uiso 1 1 calc R . .
C6 C 0.87586(15) 0.1830(4) 0.57180(10) 0.0293(7) Uani 1 1 d . . .
C7 C 0.82303(15) 0.1071(4) 0.54535(11) 0.0303(7) Uani 1 1 d . . .
C8 C 0.82849(14) 0.0709(4) 0.49402(11) 0.0299(7) Uani 1 1 d . . .
H8 H 0.7945 0.0201 0.4760 0.036 Uiso 1 1 calc R . .
N9 N 0.90098(12) 0.0837(3) 0.41979(8) 0.0289(6) Uani 1 1 d . A .
C10 C 0.96297(14) 0.1417(4) 0.41324(10) 0.0266(6) Uani 1 1 d . . .
C11 C 0.98765(14) 0.2092(4) 0.45922(10) 0.0271(6) Uani 1 1 d . . .
C12 C 0.93768(14) 0.1881(4) 0.49609(10) 0.0273(6) Uani 1 1 d . . .
C13 C 0.88524(14) 0.1117(4) 0.47011(10) 0.0271(6) Uani 1 1 d . . .
C14 C 1.10573(15) 0.1833(4) 0.32865(11) 0.0317(7) Uani 1 1 d . . .
H14 H 1.1540 0.1724 0.3364 0.038 Uiso 1 1 d R . .
C15 C 1.09274(15) 0.1650(4) 0.27860(11) 0.0322(7) Uani 1 1 d . . .
C16 C 1.02857(16) 0.1970(5) 0.25454(11) 0.0403(8) Uani 1 1 d . . .
C17 C 0.99369(17) 0.3472(5) 0.26447(13) 0.0462(9) Uani 1 1 d . . .
H17 H 1.0101 0.4296 0.2872 0.055 Uiso 1 1 calc R . .
C18 C 0.9345(2) 0.3762(8) 0.24095(16) 0.0741(15) Uani 1 1 d . . .
H18 H 0.9110 0.4764 0.2484 0.089 Uiso 1 1 calc R . .
C19 C 0.9109(2) 0.2566(11) 0.20673(18) 0.081(2) Uani 1 1 d . . .
H19 H 0.8710 0.2752 0.1912 0.118 Uiso 1 1 calc R . .
C20 C 0.9449(2) 0.1125(11) 0.1956(2) 0.090(2) Uani 1 1 d . . .
H20 H 0.9291 0.0333 0.1717 0.117 Uiso 1 1 calc R . .
C21 C 1.0030(2) 0.0821(7) 0.21936(16) 0.0716(14) Uani 1 1 d . . .
H21 H 1.0258 -0.0189 0.2115 0.086 Uiso 1 1 calc R . .
C22 C 1.14552(15) 0.1156(4) 0.24422(11) 0.0319(7) Uani 1 1 d . . .
C23 C 1.14682(17) 0.1749(5) 0.19434(12) 0.0379(8) Uani 1 1 d . . .
H23 H 1.1129 0.2423 0.1817 0.045 Uiso 1 1 calc R . .
C24 C 1.19762(18) 0.1351(5) 0.16335(13) 0.0434(9) Uani 1 1 d . . .
H24 H 1.1975 0.1753 0.1301 0.052 Uiso 1 1 calc R . .
C25 C 1.24883(17) 0.0356(5) 0.18149(13) 0.0448(9) Uani 1 1 d . . .
H25 H 1.2834 0.0113 0.1609 0.054 Uiso 1 1 calc R . .
C26 C 1.24786(17) -0.0268(5) 0.23036(13) 0.0436(9) Uani 1 1 d . . .
H26 H 1.2819 -0.0943 0.2427 0.052 Uiso 1 1 calc R . .
C27 C 1.19635(16) 0.0105(4) 0.26153(12) 0.0385(8) Uani 1 1 d . . .
H27 H 1.1958 -0.0350 0.2942 0.046 Uiso 1 1 calc R . .
O28 O 1.14790(10) 0.3377(3) 0.41465(8) 0.0402(6) Uani 1 1 d . . .
C29 C 1.17976(16) 0.3919(5) 0.46028(13) 0.0419(8) Uani 1 1 d . . .
H29A H 1.2221 0.4331 0.4527 0.063 Uiso 1 1 calc R . .
H29B H 1.1829 0.2944 0.4832 0.063 Uiso 1 1 calc R . .
H29C H 1.1558 0.4846 0.4756 0.063 Uiso 1 1 calc R . .
O30 O 0.86536(11) 0.2138(3) 0.62220(7) 0.0371(5) Uani 1 1 d . . .
C31 C 0.91578(17) 0.2912(5) 0.65150(12) 0.0408(8) Uani 1 1 d . . .
H31A H 0.9022 0.3051 0.6858 0.061 Uiso 1 1 calc R . .
H31B H 0.9262 0.4038 0.6376 0.061 Uiso 1 1 calc R . .
H31C H 0.9530 0.2169 0.6508 0.061 Uiso 1 1 calc R . .
C32 C 0.76546(15) 0.0602(4) 0.57387(11) 0.0332(7) Uani 1 1 d . . .
H32 H 0.7765 0.0539 0.6096 0.040 Uiso 1 1 d R . .
C33 C 0.70491(16) 0.0304(5) 0.55719(11) 0.0360(7) Uani 1 1 d . . .
C34 C 0.65479(16) -0.0269(5) 0.59327(12) 0.0372(8) Uani 1 1 d . . .
C35 C 0.66963(19) -0.1328(5) 0.63474(14) 0.0480(9) Uani 1 1 d . . .
H35 H 0.7115 -0.1732 0.6396 0.058 Uiso 1 1 calc R . .
C36 C 0.6226(2) -0.1791(6) 0.66914(15) 0.0569(11) Uani 1 1 d . . .
H36 H 0.6332 -0.2495 0.6968 0.068 Uiso 1 1 calc R . .
C37 C 0.5604(2) -0.1206(5) 0.66229(16) 0.0551(10) Uani 1 1 d . . .
H37 H 0.5291 -0.1506 0.6854 0.066 Uiso 1 1 calc R . .
C38 C 0.54487(18) -0.0182(6) 0.62141(15) 0.0551(10) Uani 1 1 d . . .
H38 H 0.5029 0.0210 0.6168 0.066 Uiso 1 1 calc R . .
C39 C 0.59141(17) 0.0277(6) 0.58677(14) 0.0497(9) Uani 1 1 d . . .
H39 H 0.5800 0.0959 0.5588 0.060 Uiso 1 1 calc R . .
C40 C 0.68196(17) 0.0603(6) 0.50419(13) 0.0493(10) Uani 1 1 d . . .
C41 C 0.6580(2) -0.0797(8) 0.47637(15) 0.0751(15) Uani 1 1 d . . .
H41 H 0.6573 -0.1908 0.4909 0.090 Uiso 1 1 calc R . .
C42 C 0.6351(3) -0.0569(12) 0.42748(18) 0.085(3) Uani 1 1 d . . .
H42 H 0.6190 -0.1519 0.4092 0.120 Uiso 1 1 calc R . .
C43 C 0.6363(3) 0.1057(14) 0.4063(2) 0.077(3) Uani 1 1 d . . .
H43 H 0.6209 0.1216 0.3733 0.112 Uiso 1 1 calc R . .
C44 C 0.6598(3) 0.2455(11) 0.4328(2) 0.087(2) Uani 1 1 d . . .
H44 H 0.6606 0.3559 0.4180 0.106 Uiso 1 1 calc R . .
C45 C 0.6826(2) 0.2229(8) 0.48239(16) 0.0704(14) Uani 1 1 d . . .
H45 H 0.6983 0.3185 0.5006 0.084 Uiso 1 1 calc R . .
C46 C 0.85686(15) 0.0283(4) 0.37976(11) 0.0332(7) Uani 1 1 d . . .
H46A H 0.8737 0.0931 0.3489 0.040 Uiso 1 1 d R A .
H46B H 0.8147 0.0908 0.3866 0.040 Uiso 1 1 d R . .
C47 C 0.8394(3) -0.1584(8) 0.3800(3) 0.0488(15) Uani 0.60 1 d P A 1
H47 H 0.8213 -0.1849 0.4132 0.059 Uiso 0.60 1 calc PR A 1
C48 C 0.8979(4) -0.2659(10) 0.3745(3) 0.0617(19) Uani 0.60 1 d P A 1
H48A H 0.9303 -0.2221 0.3981 0.074 Uiso 0.60 1 calc PR A 1
H48B H 0.9139 -0.2483 0.3406 0.074 Uiso 0.60 1 calc PR A 1
C49 C 0.8904(5) -0.4679(11) 0.3835(5) 0.070(3) Uani 0.60 1 d P A 1
H49A H 0.9308 -0.5250 0.3780 0.105 Uiso 0.60 1 calc PR A 1
H49B H 0.8586 -0.5140 0.3603 0.105 Uiso 0.60 1 calc PR A 1
H49C H 0.8772 -0.4885 0.4176 0.105 Uiso 0.60 1 calc PR A 1
C50 C 0.7858(3) -0.1915(9) 0.3393(2) 0.0507(16) Uani 0.60 1 d P A 1
H50A H 0.7687 -0.3085 0.3441 0.061 Uiso 0.60 1 calc PR A 1
H50B H 0.7511 -0.1090 0.3447 0.061 Uiso 0.60 1 calc PR A 1
C51 C 0.8072(3) -0.1747(8) 0.2852(2) 0.0425(14) Uani 0.60 1 d P A 1
H51A H 0.8368 -0.2694 0.2781 0.051 Uiso 0.60 1 calc PR A 1
H51B H 0.8305 -0.0653 0.2817 0.051 Uiso 0.60 1 calc PR A 1
C52 C 0.7523(4) -0.1790(10) 0.2458(3) 0.0575(17) Uani 0.60 1 d P A 1
H52A H 0.7278 -0.2860 0.2500 0.069 Uiso 0.60 1 calc PR A 1
H52B H 0.7238 -0.0808 0.2517 0.069 Uiso 0.60 1 calc PR A 1
C53 C 0.7762(5) -0.1702(17) 0.1920(3) 0.075(4) Uani 0.60 1 d P A 1
H53A H 0.7402 -0.1719 0.1688 0.127 Uiso 0.60 1 calc PR A 1
H53B H 0.8034 -0.2691 0.1856 0.127 Uiso 0.60 1 calc PR A 1
H53C H 0.8002 -0.0639 0.1875 0.127 Uiso 0.60 1 calc PR A 1
C54 C 0.8723(4) -0.1709(11) 0.3611(3) 0.0249(16) Uiso 0.40 1 d P A 2
H54 H 0.9180 -0.1837 0.3538 0.030 Uiso 0.40 1 calc PR A 2
C55 C 0.8528(4) -0.2979(10) 0.4047(3) 0.0329(15) Uiso 0.40 1 d P A 2
H55A H 0.8723 -0.2563 0.4361 0.032 Uiso 0.40 1 calc PR A 2
H55B H 0.8066 -0.2925 0.4083 0.032 Uiso 0.40 1 calc PR A 2
C56 C 0.8713(8) -0.481(2) 0.3974(6) 0.058(4) Uiso 0.40 1 d P A 2
H56A H 0.8506 -0.5528 0.4221 0.088 Uiso 0.40 1 calc PR A 2
H56B H 0.9171 -0.4921 0.4014 0.088 Uiso 0.40 1 calc PR A 2
H56C H 0.8585 -0.5182 0.3641 0.088 Uiso 0.40 1 calc PR A 2
C57 C 0.8304(5) -0.2127(13) 0.3131(3) 0.045(2) Uiso 0.40 1 d P A 2
H57A H 0.8277 -0.3388 0.3089 0.054 Uiso 0.40 1 calc PR A 2
H57B H 0.7872 -0.1687 0.3180 0.054 Uiso 0.40 1 calc PR A 2
C58 C 0.8568(6) -0.1334(16) 0.2661(4) 0.065(3) Uiso 0.40 1 d P A 2
H58A H 0.9020 -0.1628 0.2638 0.078 Uiso 0.40 1 calc PR A 2
H58B H 0.8533 -0.0068 0.2680 0.078 Uiso 0.40 1 calc PR A 2
C59 C 0.8213(7) -0.1985(19) 0.2188(5) 0.082(4) Uiso 0.40 1 d P A 2
H59A H 0.8422 -0.1437 0.1904 0.099 Uiso 0.40 1 calc PR A 2
H59B H 0.8305 -0.3229 0.2165 0.099 Uiso 0.40 1 calc PR A 2
C60 C 0.7516(9) -0.180(3) 0.2092(8) 0.084(6) Uiso 0.40 1 d P A 2
H60A H 0.7406 -0.2299 0.1768 0.131 Uiso 0.40 1 calc PR A 2
H60B H 0.7402 -0.0580 0.2093 0.131 Uiso 0.40 1 calc PR A 2
H60C H 0.7285 -0.2399 0.2351 0.131 Uiso 0.40 1 calc PR A 2
O1M O 0.9732(8) 0.082(2) 0.0434(6) 0.128(6) Uiso 0.50 1 d P . .
H1M H 0.9763 0.1968 0.0586 0.161 Uiso 0.50 1 d PR . .
C1M C 0.9701(10) 0.091(3) -0.0080(8) 0.117(8) Uiso 0.50 1 d P . .
H1MA H 0.9666 -0.0266 -0.0199 0.144 Uiso 0.50 1 d PR . .
H1MB H 1.0099 0.1391 -0.0182 0.144 Uiso 0.50 1 d PR . .
H1MC H 0.9357 0.1584 -0.0218 0.144 Uiso 0.50 1 d PR . .


_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 C10 1.385(4) . ?
C1 C2 1.390(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.431(4) . ?
C2 C14 1.466(4) . ?
C3 C4 1.374(4) . ?
C3 O28 1.378(4) . ?
C4 C11 1.405(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 C12 1.404(4) . ?
C5 H5 0.9300 . ?
C6 O30 1.374(3) . ?
C6 C7 1.416(4) . ?
C7 C8 1.391(4) . ?
C7 C32 1.471(4) . ?
C8 C13 1.385(4) . ?
C8 H8 0.9300 . ?
N9 C10 1.378(4) . ?
N9 C13 1.392(4) . ?
N9 C46 1.452(4) . ?
C10 C11 1.408(4) . ?
C11 C12 1.447(4) . ?
C12 C13 1.405(4) . ?
C14 C15 1.353(4) . ?
C14 H14 1.0258 . ?
C15 C22 1.487(4) . ?
C15 C16 1.489(5) . ?
C16 C21 1.378(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.344(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.395(4) . ?
C22 C27 1.398(5) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O28 C29 1.427(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O30 C31 1.422(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.347(4) . ?
C32 H32 0.9698 . ?
C33 C40 1.490(5) . ?
C33 C34 1.491(4) . ?
C34 C39 1.391(5) . ?
C34 C35 1.392(5) . ?
C35 C36 1.393(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.390(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.368(6) . ?
C40 C41 1.385(6) . ?
C41 C42 1.380(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.362(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.363(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.396(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.470(7) . ?
C46 C54 1.631(9) . ?
C46 H46A 1.0202 . ?
C46 H46B 1.0173 . ?
C47 C48 1.477(10) . ?
C47 C50 1.558(8) . ?
C47 H47 0.9800 . ?
C48 C49 1.567(12) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.511(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.533(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.517(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C57 1.559(12) . ?
C54 C55 1.563(10) . ?
C54 H54 0.9800 . ?
C55 C56 1.462(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.496(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.524(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.48(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O1M C1M 1.36(2) . ?
O1M H1M 0.9634 . ?
C1M C1M 1.90(4) 3_755 ?
C1M H1MA 0.9500 . ?
C1M H1MB 0.9498 . ?
C1M H1MC 0.9501 . ?

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
C10 C1 C2 120.0(3) . . ?
C10 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 C14 122.8(3) . . ?
C3 C2 C14 118.9(3) . . ?
C4 C3 O28 124.3(3) . . ?
C4 C3 C2 122.2(3) . . ?
O28 C3 C2 113.5(2) . . ?
C3 C4 C11 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C11 C4 H4 120.5 . . ?
C6 C5 C12 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C12 C5 H5 120.6 . . ?
O30 C6 C5 123.7(3) . . ?
O30 C6 C7 114.4(3) . . ?
C5 C6 C7 121.9(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C32 122.2(3) . . ?
C6 C7 C32 118.6(3) . . ?
C13 C8 C7 119.0(3) . . ?
C13 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 N9 C13 107.9(2) . . ?
C10 N9 C46 125.7(2) . . ?
C13 N9 C46 125.8(3) . . ?
N9 C10 C1 128.7(3) . . ?
N9 C10 C11 109.7(2) . . ?
C1 C10 C11 121.6(3) . . ?
C4 C11 C10 119.2(3) . . ?
C4 C11 C12 134.3(3) . . ?
C10 C11 C12 106.5(3) . . ?
C5 C12 C13 119.0(3) . . ?
C5 C12 C11 134.8(3) . . ?
C13 C12 C11 106.2(2) . . ?
C8 C13 N9 128.2(3) . . ?
C8 C13 C12 122.1(3) . . ?
N9 C13 C12 109.7(2) . . ?
C15 C14 C2 130.1(3) . . ?
C15 C14 H14 111.4 . . ?
C2 C14 H14 118.3 . . ?
C14 C15 C22 119.1(3) . . ?
C14 C15 C16 124.2(3) . . ?
C22 C15 C16 116.6(3) . . ?
C21 C16 C17 117.2(4) . . ?
C21 C16 C15 121.1(3) . . ?
C17 C16 C15 121.6(3) . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 121.9(5) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C23 C22 C27 117.9(3) . . ?
C23 C22 C15 121.5(3) . . ?
C27 C22 C15 120.6(3) . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C3 O28 C29 118.1(2) . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 O30 C31 118.1(2) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C7 129.7(3) . . ?
C33 C32 H32 121.0 . . ?
C7 C32 H32 109.3 . . ?
C32 C33 C40 124.4(3) . . ?
C32 C33 C34 120.1(3) . . ?
C40 C33 C34 115.5(3) . . ?
C39 C34 C35 117.9(3) . . ?
C39 C34 C33 120.4(3) . . ?
C35 C34 C33 121.7(3) . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C45 C40 C41 118.8(4) . . ?
C45 C40 C33 122.0(4) . . ?
C41 C40 C33 119.2(4) . . ?
C42 C41 C40 121.0(6) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 120.0(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.1(6) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
N9 C46 C47 115.6(3) . . ?
N9 C46 C54 111.5(4) . . ?
C47 C46 C54 31.7(3) . . ?
N9 C46 H46A 102.6 . . ?
C47 C46 H46A 124.2 . . ?
C54 C46 H46A 97.9 . . ?
N9 C46 H46B 105.7 . . ?
C47 C46 H46B 103.8 . . ?
C54 C46 H46B 131.7 . . ?
H46A C46 H46B 102.9 . . ?
C46 C47 C48 109.4(6) . . ?
C46 C47 C50 109.1(5) . . ?
C48 C47 C50 115.0(6) . . ?
C46 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C50 C47 H47 107.7 . . ?
C47 C48 C49 116.5(7) . . ?
C47 C48 H48A 108.2 . . ?
C49 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
C49 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C47 114.8(5) . . ?
C51 C50 H50A 108.6 . . ?
C47 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C47 C50 H50B 108.6 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 114.3(5) . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 C51 112.5(6) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C54 C55 108.9(7) . . ?
C57 C54 C46 109.0(7) . . ?
C55 C54 C46 107.4(6) . . ?
C57 C54 H54 110.5 . . ?
C55 C54 H54 110.5 . . ?
C46 C54 H54 110.5 . . ?
C56 C55 C54 115.0(8) . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55B 108.6 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C54 112.7(8) . . ?
C58 C57 H57A 109.1 . . ?
C54 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C54 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 C59 111.7(10) . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 124.9(13) . . ?
C60 C59 H59A 106.1 . . ?
C58 C59 H59A 106.1 . . ?
C60 C59 H59B 106.1 . . ?
C58 C59 H59B 106.1 . . ?
H59A C59 H59B 106.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1M O1M H1M 112.2 . . ?
O1M C1M C1M 74.0(15) . 3_755 ?
O1M C1M H1MA 106.7 . . ?
C1M C1M H1MA 55.6 3_755 . ?
O1M C1M H1MB 106.0 . . ?
C1M C1M H1MB 77.0 3_755 . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 115.5 . . ?
C1M C1M H1MC 165.0 3_755 . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.064

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' Compound AB 9'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            215.80
_reflns_d_resolution_high        0.7692

_shelx_F_squared_multiplier      1.000
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/THF'
