# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_bo2984
_database_code_depnum_ccdc_archive 'CCDC 1401496'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        C3
_chemical_name_common            
2-(4-((E)-2-(5-((E)-2,4-bis(dibutylamino)styryl)thiophen-2-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H51 N5 O S'
_chemical_formula_weight         649.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   10.387(2)
_cell_length_b                   10.780(2)
_cell_length_c                   17.168(4)
_cell_angle_alpha                90.321(4)
_cell_angle_beta                 95.987(4)
_cell_angle_gamma                93.823(4)
_cell_volume                     1907.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4797
_cell_measurement_theta_min      2.386
_cell_measurement_theta_max      29.131

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9397
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23561
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.60
_reflns_number_total             8813
_reflns_number_gt                6163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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)+(0.0896P)²+0.3690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8813
_refine_ls_number_parameters     441
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
S1 S 0.26106(4) 0.29951(4) 0.35311(3) 0.03319(14) Uani 1 1 d . . .
O1 O 0.58846(12) 0.85438(11) 0.46288(9) 0.0338(3) Uani 1 1 d . . .
N1 N 0.36670(19) -0.00016(17) 0.16069(11) 0.0449(5) Uani 1 1 d . . .
N2 N 0.2421(2) -0.44541(18) 0.16434(13) 0.0531(5) Uani 1 1 d . . .
N3 N 0.73841(18) 0.47135(17) 0.37778(14) 0.0524(5) Uani 1 1 d . . .
N4 N 0.99307(18) 0.70040(17) 0.41333(13) 0.0491(5) Uani 1 1 d . . .
N5 N 0.85739(18) 1.06431(18) 0.47746(16) 0.0629(7) Uani 1 1 d . . .
C1 C 0.11028(18) 0.21785(18) 0.34170(12) 0.0324(4) Uani 1 1 d . . .
C2 C 0.01776(19) 0.28761(19) 0.36891(13) 0.0379(5) Uani 1 1 d . . .
H2 H -0.0705 0.2582 0.3689 0.045 Uiso 1 1 calc R . .
C3 C 0.06572(19) 0.40569(18) 0.39653(13) 0.0367(5) Uani 1 1 d . . .
H3 H 0.0130 0.4646 0.4164 0.044 Uiso 1 1 calc R . .
C4 C 0.19731(18) 0.42865(17) 0.39218(12) 0.0320(4) Uani 1 1 d . . .
C5 C 0.27592(18) 0.53911(17) 0.41393(12) 0.0325(4) Uani 1 1 d . . .
H5 H 0.2354 0.6085 0.4323 0.039 Uiso 1 1 calc R . .
C6 C 0.40655(18) 0.55028(17) 0.40964(12) 0.0324(4) Uani 1 1 d . . .
H6 H 0.4442 0.4788 0.3918 0.039 Uiso 1 1 calc R . .
C7 C 0.46033(17) 0.78330(17) 0.45631(12) 0.0310(4) Uani 1 1 d . . .
C8 C 0.49301(18) 0.65671(17) 0.42878(11) 0.0294(4) Uani 1 1 d . . .
C9 C 0.62414(18) 0.65981(17) 0.42296(12) 0.0308(4) Uani 1 1 d . . .
C10 C 0.68100(18) 0.78197(17) 0.44404(12) 0.0304(4) Uani 1 1 d . . .
C11 C 0.80669(18) 0.83130(17) 0.44604(13) 0.0331(4) Uani 1 1 d . . .
C12 C 0.90893(19) 0.75772(18) 0.42803(13) 0.0360(5) Uani 1 1 d . . .
C13 C 0.83635(19) 0.95979(19) 0.46453(15) 0.0414(5) Uani 1 1 d . . .
C14 C 0.69083(19) 0.55727(18) 0.39816(13) 0.0364(5) Uani 1 1 d . . .
C15 C 0.41465(19) 0.78486(18) 0.53718(12) 0.0359(5) Uani 1 1 d . . .
H15A H 0.4756 0.7429 0.5739 0.043 Uiso 1 1 calc R . .
H15B H 0.3283 0.7416 0.5354 0.043 Uiso 1 1 calc R . .
H15C H 0.4104 0.8711 0.5546 0.043 Uiso 1 1 calc R . .
C16 C 0.3729(2) 0.84955(19) 0.39633(14) 0.0396(5) Uani 1 1 d . . .
H16A H 0.3715 0.9370 0.4120 0.048 Uiso 1 1 calc R . .
H16B H 0.2847 0.8099 0.3932 0.048 Uiso 1 1 calc R . .
H16C H 0.4058 0.8446 0.3450 0.048 Uiso 1 1 calc R . .
C17 C 0.0951(2) 0.09580(18) 0.30555(12) 0.0356(5) Uani 1 1 d . . .
H17 H 0.0151 0.0483 0.3075 0.043 Uiso 1 1 calc R . .
C18 C 0.1885(2) 0.04584(18) 0.26921(12) 0.0349(4) Uani 1 1 d . . .
H18 H 0.2646 0.0987 0.2661 0.042 Uiso 1 1 calc R . .
C19 C 0.1901(2) -0.07662(18) 0.23418(12) 0.0353(4) Uani 1 1 d . . .
C20 C 0.1079(2) -0.17659(19) 0.25329(13) 0.0386(5) Uani 1 1 d . A .
H20 H 0.0394 -0.1608 0.2838 0.046 Uiso 1 1 calc R . .
C21 C 0.1209(2) -0.2972(2) 0.23009(14) 0.0423(5) Uani 1 1 d . . .
H21 H 0.0617 -0.3620 0.2443 0.051 Uiso 1 1 calc R A .
C22 C 0.2215(2) -0.3248(2) 0.18549(13) 0.0425(5) Uani 1 1 d . A .
C23 C 0.3014(2) -0.2239(2) 0.16280(13) 0.0432(5) Uani 1 1 d . . .
H23 H 0.3683 -0.2397 0.1311 0.052 Uiso 1 1 calc R A .
C24 C 0.2862(2) -0.1017(2) 0.18498(13) 0.0394(5) Uani 1 1 d . A .
C25 C 0.1483(2) -0.5486(2) 0.17543(14) 0.0494(6) Uani 1 1 d . A .
H25A H 0.1099 -0.5348 0.2249 0.059 Uiso 1 1 calc R . .
H25B H 0.1943 -0.6261 0.1808 0.059 Uiso 1 1 calc R . .
C26 C 0.0405(3) -0.5655(2) 0.10936(15) 0.0533(6) Uani 1 1 d . . .
H26A H 0.0787 -0.5803 0.0600 0.064 Uiso 1 1 calc R A .
H26B H -0.0051 -0.4877 0.1036 0.064 Uiso 1 1 calc R . .
C27 C -0.0571(3) -0.6719(3) 0.12179(17) 0.0640(7) Uani 1 1 d . A .
H27A H -0.0986 -0.6550 0.1697 0.077 Uiso 1 1 calc R . .
H27B H -0.0109 -0.7489 0.1303 0.077 Uiso 1 1 calc R . .
C28 C -0.1616(3) -0.6928(3) 0.0536(2) 0.0822(10) Uani 1 1 d . . .
H28A H -0.2056 -0.6161 0.0435 0.099 Uiso 1 1 calc R A .
H28B H -0.2246 -0.7593 0.0664 0.099 Uiso 1 1 calc R . .
H28C H -0.1220 -0.7167 0.0069 0.099 Uiso 1 1 calc R . .
C33 C 0.2982(3) 0.0879(2) 0.10952(15) 0.0560(6) Uani 1 1 d . . .
H33A H 0.3578 0.1621 0.1037 0.067 Uiso 1 1 calc R . .
H33B H 0.2241 0.1153 0.1356 0.067 Uiso 1 1 calc R . .
C34 C 0.2477(3) 0.0385(3) 0.02884(16) 0.0664(8) Uani 1 1 d . . .
H34A H 0.3218 0.0165 0.0009 0.080 Uiso 1 1 calc R . .
H34B H 0.1916 -0.0383 0.0340 0.080 Uiso 1 1 calc R . .
C35 C 0.1714(4) 0.1308(4) -0.0190(2) 0.0977(12) Uani 1 1 d . . .
H35A H 0.1082 0.1645 0.0134 0.117 Uiso 1 1 calc R . .
H35B H 0.2317 0.2009 -0.0319 0.117 Uiso 1 1 calc R . .
C36 C 0.1006(4) 0.0795(6) -0.0925(2) 0.141(2) Uani 1 1 d . . .
H36A H 0.1618 0.0431 -0.1244 0.169 Uiso 1 1 calc R . .
H36B H 0.0584 0.1463 -0.1217 0.169 Uiso 1 1 calc R . .
H36C H 0.0348 0.0152 -0.0803 0.169 Uiso 1 1 calc R . .
C37 C 0.4955(2) -0.0262(3) 0.13949(16) 0.0555(7) Uani 1 1 d . . .
H37A H 0.5340 0.0482 0.1147 0.067 Uiso 1 1 calc R . .
H37B H 0.4864 -0.0952 0.1006 0.067 Uiso 1 1 calc R . .
C38 C 0.5867(3) -0.0610(3) 0.2105(2) 0.0705(8) Uani 1 1 d . . .
H38A H 0.6713 -0.0787 0.1927 0.085 Uiso 1 1 calc R . .
H38B H 0.5502 -0.1384 0.2330 0.085 Uiso 1 1 calc R . .
C39 C 0.6096(3) 0.0391(3) 0.27495(19) 0.0698(8) Uani 1 1 d . . .
H39A H 0.5255 0.0538 0.2945 0.084 Uiso 1 1 calc R . .
H39B H 0.6668 0.0075 0.3191 0.084 Uiso 1 1 calc R . .
C40 C 0.6685(4) 0.1590(3) 0.2498(2) 0.0939(12) Uani 1 1 d . . .
H40A H 0.7518 0.1457 0.2301 0.113 Uiso 1 1 calc R . .
H40B H 0.6825 0.2172 0.2944 0.113 Uiso 1 1 calc R . .
H40C H 0.6103 0.1937 0.2081 0.113 Uiso 1 1 calc R . .
C29 C 0.3546(2) -0.4725(3) 0.12500(17) 0.0623(7) Uani 0.604(5) 1 d PD A 1
H29A H 0.3593 -0.4169 0.0795 0.075 Uiso 0.604(5) 1 calc PR A 1
H29B H 0.3426 -0.5591 0.1047 0.075 Uiso 0.604(5) 1 calc PR A 1
C30 C 0.4831(4) -0.4571(13) 0.1770(3) 0.077(3) Uani 0.604(5) 1 d PD A 1
H30A H 0.4832 -0.3824 0.2108 0.093 Uiso 0.604(5) 1 calc PR A 1
H30B H 0.4916 -0.5301 0.2114 0.093 Uiso 0.604(5) 1 calc PR A 1
C31 C 0.5986(5) -0.4441(9) 0.1296(4) 0.101(2) Uani 0.604(5) 1 d PD A 1
H31A H 0.5866 -0.3750 0.0924 0.122 Uiso 0.604(5) 1 calc PR A 1
H31B H 0.6017 -0.5214 0.0985 0.122 Uiso 0.604(5) 1 calc PR A 1
C32 C 0.7274(5) -0.4195(7) 0.1800(4) 0.106(2) Uani 0.604(5) 1 d PD A 1
H32A H 0.7282 -0.3392 0.2072 0.127 Uiso 0.604(5) 1 calc PR A 1
H32B H 0.7986 -0.4178 0.1467 0.127 Uiso 0.604(5) 1 calc PR A 1
H32C H 0.7383 -0.4856 0.2186 0.127 Uiso 0.604(5) 1 calc PR A 1
C29' C 0.3546(2) -0.4725(3) 0.12500(17) 0.0623(7) Uani 0.396(5) 1 d P A 2
H29C H 0.3761 -0.4035 0.0898 0.075 Uiso 0.396(5) 1 calc PR A 2
H29D H 0.3354 -0.5495 0.0930 0.075 Uiso 0.396(5) 1 calc PR A 2
C30' C 0.4691(8) -0.489(2) 0.1862(5) 0.077(3) Uani 0.396(5) 1 d PD A 2
H30C H 0.4877 -0.4109 0.2173 0.093 Uiso 0.396(5) 1 calc PR A 2
H30D H 0.4446 -0.5556 0.2224 0.093 Uiso 0.396(5) 1 calc PR A 2
C31' C 0.5916(10) -0.5212(10) 0.1517(8) 0.101(2) Uani 0.396(5) 1 d PD A 2
H31C H 0.5715 -0.5887 0.1121 0.122 Uiso 0.396(5) 1 calc PR A 2
H31D H 0.6561 -0.5492 0.1933 0.122 Uiso 0.396(5) 1 calc PR A 2
C32' C 0.6448(12) -0.4040(10) 0.1139(9) 0.106(2) Uani 0.396(5) 1 d PD A 2
H32D H 0.5790 -0.3758 0.0741 0.127 Uiso 0.396(5) 1 calc PR A 2
H32E H 0.7226 -0.4220 0.0893 0.127 Uiso 0.396(5) 1 calc PR A 2
H32F H 0.6670 -0.3389 0.1540 0.127 Uiso 0.396(5) 1 calc PR A 2


_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
S1 C1 1.7368(19) . ?
S1 C4 1.741(2) . ?
O1 C10 1.342(2) . ?
O1 C7 1.484(2) . ?
N1 C24 1.424(3) . ?
N1 C33 1.465(3) . ?
N1 C37 1.467(3) . ?
N2 C22 1.384(3) . ?
N2 C29 1.455(3) . ?
N2 C25 1.455(3) . ?
N3 C14 1.148(3) . ?
N4 C12 1.151(3) . ?
N5 C13 1.149(3) . ?
C1 C2 1.376(3) . ?
C1 C17 1.443(3) . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C5 C6 1.364(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.424(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.513(2) . ?
C7 C15 1.514(3) . ?
C7 C16 1.515(3) . ?
C8 C9 1.374(3) . ?
C9 C14 1.429(3) . ?
C9 C10 1.435(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.425(3) . ?
C11 C13 1.425(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.346(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.449(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 C24 1.412(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(3) . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.510(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.510(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C34 1.510(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.507(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.478(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.528(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.531(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.480(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C29 C30 1.525(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.518(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30' C31' 1.518(3) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.520(3) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?

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
C1 S1 C4 92.13(9) . . ?
C10 O1 C7 110.60(14) . . ?
C24 N1 C33 114.44(19) . . ?
C24 N1 C37 117.76(19) . . ?
C33 N1 C37 114.7(2) . . ?
C22 N2 C29 120.9(2) . . ?
C22 N2 C25 121.7(2) . . ?
C29 N2 C25 117.26(19) . . ?
C2 C1 C17 129.09(18) . . ?
C2 C1 S1 110.41(15) . . ?
C17 C1 S1 120.46(15) . . ?
C1 C2 C3 113.75(18) . . ?
C1 C2 H2 123.1 . . ?
C3 C2 H2 123.1 . . ?
C4 C3 C2 113.57(18) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?
C3 C4 C5 128.10(18) . . ?
C3 C4 S1 110.11(14) . . ?
C5 C4 S1 121.79(14) . . ?
C6 C5 C4 123.21(18) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C8 127.50(18) . . ?
C5 C6 H6 116.3 . . ?
C8 C6 H6 116.3 . . ?
O1 C7 C8 102.31(14) . . ?
O1 C7 C15 106.35(16) . . ?
C8 C7 C15 114.39(16) . . ?
O1 C7 C16 106.47(15) . . ?
C8 C7 C16 113.38(17) . . ?
C15 C7 C16 112.77(17) . . ?
C9 C8 C6 123.70(17) . . ?
C9 C8 C7 108.42(16) . . ?
C6 C8 C7 127.86(16) . . ?
C8 C9 C14 124.60(17) . . ?
C8 C9 C10 109.14(16) . . ?
C14 C9 C10 126.24(17) . . ?
O1 C10 C11 119.39(17) . . ?
O1 C10 C9 109.51(16) . . ?
C11 C10 C9 131.08(17) . . ?
C10 C11 C12 121.57(17) . . ?
C10 C11 C13 119.79(17) . . ?
C12 C11 C13 118.61(17) . . ?
N4 C12 C11 178.6(2) . . ?
N5 C13 C11 177.8(3) . . ?
N3 C14 C9 176.5(2) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C1 123.35(19) . . ?
C18 C17 H17 118.3 . . ?
C1 C17 H17 118.3 . . ?
C17 C18 C19 129.62(19) . . ?
C17 C18 H18 115.2 . . ?
C19 C18 H18 115.2 . . ?
C20 C19 C24 117.13(19) . . ?
C20 C19 C18 122.4(2) . . ?
C24 C19 C18 120.14(19) . . ?
C21 C20 C19 123.2(2) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N2 C22 C21 122.1(2) . . ?
N2 C22 C23 120.9(2) . . ?
C21 C22 C23 116.99(19) . . ?
C24 C23 C22 122.6(2) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 N1 122.0(2) . . ?
C19 C24 N1 118.35(19) . . ?
N2 C25 C26 113.7(2) . . ?
N2 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N2 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 113.3(2) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 113.3(2) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C33 C34 115.3(2) . . ?
N1 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
N1 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 112.7(3) . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 114.6(4) . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 112.2(2) . . ?
N1 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N1 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 114.3(3) . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 114.3(3) . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C29 C30 114.2(3) . . ?
N2 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
N2 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 112.2(4) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 113.1(5) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31' C30' H30C 108.8 . . ?
C31' C30' H30D 108.8 . . ?
H30C C30' H30D 107.7 . . ?
C30' C31' C32' 107.1(12) . . ?
C30' C31' H31C 110.3 . . ?
C32' C31' H31C 110.3 . . ?
C30' C31' H31D 110.3 . . ?
C32' C31' H31D 110.3 . . ?
H31C C31' H31D 108.6 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 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
C4 S1 C1 C2 -1.43(17) . . . . ?
C4 S1 C1 C17 176.79(17) . . . . ?
C17 C1 C2 C3 -176.4(2) . . . . ?
S1 C1 C2 C3 1.6(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 178.9(2) . . . . ?
C2 C3 C4 S1 -0.2(2) . . . . ?
C1 S1 C4 C3 0.94(17) . . . . ?
C1 S1 C4 C5 -178.23(18) . . . . ?
C3 C4 C5 C6 177.7(2) . . . . ?
S1 C4 C5 C6 -3.3(3) . . . . ?
C4 C5 C6 C8 178.99(19) . . . . ?
C10 O1 C7 C8 -1.0(2) . . . . ?
C10 O1 C7 C15 119.27(17) . . . . ?
C10 O1 C7 C16 -120.24(17) . . . . ?
C5 C6 C8 C9 179.8(2) . . . . ?
C5 C6 C8 C7 -1.7(3) . . . . ?
O1 C7 C8 C9 1.1(2) . . . . ?
C15 C7 C8 C9 -113.47(19) . . . . ?
C16 C7 C8 C9 115.31(19) . . . . ?
O1 C7 C8 C6 -177.61(19) . . . . ?
C15 C7 C8 C6 67.8(3) . . . . ?
C16 C7 C8 C6 -63.4(3) . . . . ?
C6 C8 C9 C14 -0.8(3) . . . . ?
C7 C8 C9 C14 -179.59(19) . . . . ?
C6 C8 C9 C10 177.98(18) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C7 O1 C10 C11 179.56(18) . . . . ?
C7 O1 C10 C9 0.6(2) . . . . ?
C8 C9 C10 O1 0.1(2) . . . . ?
C14 C9 C10 O1 178.90(19) . . . . ?
C8 C9 C10 C11 -178.7(2) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
O1 C10 C11 C12 178.77(19) . . . . ?
C9 C10 C11 C12 -2.6(4) . . . . ?
O1 C10 C11 C13 -2.9(3) . . . . ?
C9 C10 C11 C13 175.8(2) . . . . ?
C10 C11 C12 N4 165(11) . . . . ?
C13 C11 C12 N4 -14(11) . . . . ?
C10 C11 C13 N5 -56(7) . . . . ?
C12 C11 C13 N5 122(7) . . . . ?
C8 C9 C14 N3 0(4) . . . . ?
C10 C9 C14 N3 -179(100) . . . . ?
C2 C1 C17 C18 168.2(2) . . . . ?
S1 C1 C17 C18 -9.7(3) . . . . ?
C1 C17 C18 C19 176.4(2) . . . . ?
C17 C18 C19 C20 -19.9(3) . . . . ?
C17 C18 C19 C24 166.9(2) . . . . ?
C24 C19 C20 C21 3.6(3) . . . . ?
C18 C19 C20 C21 -169.8(2) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C29 N2 C22 C21 -173.7(2) . . . . ?
C25 N2 C22 C21 10.6(3) . . . . ?
C29 N2 C22 C23 6.4(3) . . . . ?
C25 N2 C22 C23 -169.3(2) . . . . ?
C20 C21 C22 N2 176.7(2) . . . . ?
C20 C21 C22 C23 -3.4(3) . . . . ?
N2 C22 C23 C24 -178.0(2) . . . . ?
C21 C22 C23 C24 2.1(3) . . . . ?
C22 C23 C24 C19 2.0(3) . . . . ?
C22 C23 C24 N1 -179.1(2) . . . . ?
C20 C19 C24 C23 -4.8(3) . . . . ?
C18 C19 C24 C23 168.74(19) . . . . ?
C20 C19 C24 N1 176.33(19) . . . . ?
C18 C19 C24 N1 -10.1(3) . . . . ?
C33 N1 C24 C23 115.2(2) . . . . ?
C37 N1 C24 C23 -24.2(3) . . . . ?
C33 N1 C24 C19 -65.9(3) . . . . ?
C37 N1 C24 C19 154.7(2) . . . . ?
C22 N2 C25 C26 84.6(3) . . . . ?
C29 N2 C25 C26 -91.2(3) . . . . ?
N2 C25 C26 C27 -179.4(2) . . . . ?
C25 C26 C27 C28 -177.1(3) . . . . ?
C24 N1 C33 C34 -68.4(3) . . . . ?
C37 N1 C33 C34 72.2(3) . . . . ?
N1 C33 C34 C35 176.5(2) . . . . ?
C33 C34 C35 C36 -169.7(3) . . . . ?
C24 N1 C37 C38 -69.2(3) . . . . ?
C33 N1 C37 C38 151.6(2) . . . . ?
N1 C37 C38 C39 -59.3(3) . . . . ?
C37 C38 C39 C40 -60.4(4) . . . . ?
C22 N2 C29 C30 70.6(7) . . . . ?
C25 N2 C29 C30 -113.5(6) . . . . ?
N2 C29 C30 C31 -161.2(7) . . . . ?
C29 C30 C31 C32 176.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.048
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and Chloroform'
