Supplementary Material (ESI) for Organic & Biomolecular Chemistry
  This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Vijay Nair'
_publ_contact_author_email       'VIJAYNAIR 2001@YAHOO.COM'

_publ_section_title              
;
An Efficient Synthesis of Indolo[3,2-a]carbazoles via
the Novel Acid Catalyzed Reaction of Indoles and Diaryl 1,2-Diones
;
loop_
_publ_author_name
'Vijay Nair'
'Keecherikunnel G. Abhilash'
'Vidya Nandialath'
'Eringathodi Suresh'

# Attachment 'compound3.cif'

data_38iinvm_(Compound_3)
_database_code_depnum_ccdc_archive 'CCDC 658189'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 N2'
_chemical_formula_weight         436.53

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'

_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                   9.819(3)
_cell_length_b                   11.498(3)
_cell_length_c                   11.946(3)
_cell_angle_alpha                68.553(4)
_cell_angle_beta                 69.635(4)
_cell_angle_gamma                69.955(4)
_cell_volume                     1140.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCKS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7966
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3975
_reflns_number_gt                3146
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.3749P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3975
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7972(2) 0.16182(17) 1.05031(17) 0.0450(5) Uani 1 d . . .
C29 C 0.8070(2) 0.3571(2) 0.8604(2) 0.0414(5) Uani 1 d . . .
N2 N 0.7788(2) 0.54329(18) 0.70327(17) 0.0477(5) Uani 1 d . . .
C8 C 0.7352(2) 0.4949(2) 1.0391(2) 0.0398(5) Uani 1 d . . .
C9 C 0.7026(2) 0.5659(2) 1.1316(2) 0.0402(5) Uani 1 d . . .
C22 C 0.7732(2) 0.4931(2) 0.82945(19) 0.0410(5) Uani 1 d . . .
C30 C 0.7896(2) 0.29165(19) 0.98808(19) 0.0382(5) Uani 1 d . . .
C15 C 0.7447(2) 0.5626(2) 0.9150(2) 0.0413(5) Uani 1 d . . .
C7 C 0.7533(2) 0.3594(2) 1.07620(19) 0.0402(5) Uani 1 d . . .
C16 C 0.7363(2) 0.7033(2) 0.8718(2) 0.0431(5) Uani 1 d . . .
C28 C 0.8473(2) 0.3241(2) 0.7448(2) 0.0448(5) Uani 1 d . . .
C23 C 0.8228(2) 0.4431(2) 0.6523(2) 0.0472(6) Uani 1 d . . .
C6 C 0.7394(2) 0.2662(2) 1.1968(2) 0.0430(5) Uani 1 d . . .
C14 C 0.8126(3) 0.6077(2) 1.1432(2) 0.0473(6) Uani 1 d . . .
H14 H 0.9104 0.5875 1.0955 0.057 Uiso 1 calc R . .
C1 C 0.7640(2) 0.1470(2) 1.1776(2) 0.0446(5) Uani 1 d . . .
C27 C 0.9066(3) 0.2123(2) 0.7061(2) 0.0540(6) Uani 1 d . . .
H27 H 0.9294 0.1327 0.7635 0.065 Uiso 1 calc R . .
C10 C 0.5589(3) 0.5956(2) 1.2059(2) 0.0558(6) Uani 1 d . . .
H10 H 0.4839 0.5676 1.2002 0.067 Uiso 1 calc R . .
C13 C 0.7778(3) 0.6788(2) 1.2248(2) 0.0570(6) Uani 1 d . . .
H13 H 0.8524 0.7070 1.2311 0.068 Uiso 1 calc R . .
C20 C 0.8608(3) 0.8755(2) 0.7649(2) 0.0597(7) Uani 1 d . . .
H20 H 0.9492 0.9023 0.7246 0.072 Uiso 1 calc R . .
C21 C 0.8655(3) 0.7461(2) 0.8133(2) 0.0501(6) Uani 1 d . . .
H21 H 0.9578 0.6862 0.8065 0.060 Uiso 1 calc R . .
C5 C 0.7066(3) 0.2719(2) 1.3182(2) 0.0529(6) Uani 1 d . . .
H5 H 0.6915 0.3496 1.3335 0.063 Uiso 1 calc R . .
C12 C 0.6347(3) 0.7084(2) 1.2969(2) 0.0592(7) Uani 1 d . . .
H12 H 0.6118 0.7570 1.3515 0.071 Uiso 1 calc R . .
C31 C 0.7977(3) 0.0642(2) 0.9996(2) 0.0601(7) Uani 1 d . . .
H31A H 0.8985 0.0288 0.9581 0.090 Uiso 1 calc R . .
H31B H 0.7367 0.1027 0.9414 0.090 Uiso 1 calc R . .
H31C H 0.7582 -0.0032 1.0659 0.090 Uiso 1 calc R . .
C11 C 0.5249(3) 0.6656(3) 1.2877(3) 0.0633(7) Uani 1 d . . .
H11 H 0.4277 0.6843 1.3371 0.076 Uiso 1 calc R . .
C2 C 0.7523(3) 0.0351(2) 1.2749(2) 0.0600(7) Uani 1 d . . .
H2 H 0.7669 -0.0430 1.2604 0.072 Uiso 1 calc R . .
C24 C 0.8457(3) 0.4486(3) 0.5292(2) 0.0609(7) Uani 1 d . . .
H24 H 0.8255 0.5273 0.4700 0.073 Uiso 1 calc R . .
C32 C 0.7152(3) 0.6752(2) 0.6371(2) 0.0645(7) Uani 1 d . . .
H32A H 0.6972 0.6752 0.5631 0.097 Uiso 1 calc R . .
H32B H 0.7841 0.7271 0.6149 0.097 Uiso 1 calc R . .
H32C H 0.6224 0.7101 0.6897 0.097 Uiso 1 calc R . .
C4 C 0.6965(3) 0.1606(3) 1.4161(2) 0.0638(7) Uani 1 d . . .
H4 H 0.6752 0.1640 1.4972 0.077 Uiso 1 calc R . .
C17 C 0.6014(3) 0.7955(2) 0.8866(3) 0.0685(8) Uani 1 d . . .
H17 H 0.5129 0.7695 0.9299 0.082 Uiso 1 calc R . .
C19 C 0.7257(3) 0.9649(2) 0.7761(3) 0.0648(7) Uani 1 d . . .
H19 H 0.7220 1.0524 0.7415 0.078 Uiso 1 calc R . .
C26 C 0.9316(3) 0.2185(3) 0.5840(3) 0.0669(8) Uani 1 d . . .
H26 H 0.9712 0.1431 0.5594 0.080 Uiso 1 calc R . .
C25 C 0.8987(3) 0.3356(3) 0.4970(3) 0.0683(8) Uani 1 d . . .
H25 H 0.9127 0.3375 0.4153 0.082 Uiso 1 calc R . .
C3 C 0.7180(3) 0.0446(3) 1.3940(3) 0.0702(8) Uani 1 d . . .
H3 H 0.7091 -0.0285 1.4610 0.084 Uiso 1 calc R . .
C18 C 0.5966(3) 0.9250(3) 0.8382(3) 0.0794(9) Uani 1 d . . .
H18 H 0.5050 0.9856 0.8479 0.095 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0483(11) 0.0363(11) 0.0535(11) -0.0159(9) -0.0124(9) -0.0111(8)
C29 0.0340(11) 0.0438(13) 0.0532(13) -0.0189(10) -0.0090(9) -0.0142(10)
N2 0.0521(12) 0.0466(12) 0.0469(11) -0.0100(9) -0.0145(9) -0.0167(9)
C8 0.0309(11) 0.0393(12) 0.0535(13) -0.0172(10) -0.0101(9) -0.0097(9)
C9 0.0383(12) 0.0357(12) 0.0473(12) -0.0112(9) -0.0123(10) -0.0090(9)
C22 0.0349(11) 0.0439(13) 0.0469(12) -0.0117(10) -0.0101(9) -0.0144(10)
C30 0.0321(11) 0.0366(12) 0.0502(12) -0.0152(10) -0.0116(9) -0.0093(9)
C15 0.0334(11) 0.0420(13) 0.0519(13) -0.0166(10) -0.0098(9) -0.0109(9)
C7 0.0344(11) 0.0404(13) 0.0488(12) -0.0148(10) -0.0124(9) -0.0084(9)
C16 0.0451(13) 0.0404(13) 0.0457(12) -0.0126(10) -0.0110(10) -0.0127(10)
C28 0.0338(12) 0.0557(15) 0.0524(13) -0.0217(11) -0.0056(10) -0.0187(10)
C23 0.0410(13) 0.0577(15) 0.0482(13) -0.0164(12) -0.0083(10) -0.0200(11)
C6 0.0369(12) 0.0436(13) 0.0497(13) -0.0132(10) -0.0133(10) -0.0090(10)
C14 0.0405(13) 0.0506(14) 0.0553(14) -0.0178(11) -0.0118(10) -0.0135(10)
C1 0.0397(12) 0.0365(13) 0.0576(14) -0.0092(10) -0.0163(10) -0.0097(10)
C27 0.0516(15) 0.0590(16) 0.0598(15) -0.0297(12) -0.0033(11) -0.0206(12)
C10 0.0431(14) 0.0618(16) 0.0724(16) -0.0338(13) -0.0090(12) -0.0144(12)
C13 0.0559(16) 0.0635(16) 0.0676(16) -0.0261(13) -0.0196(13) -0.0218(13)
C20 0.0598(16) 0.0534(16) 0.0693(17) -0.0107(13) -0.0140(13) -0.0277(13)
C21 0.0423(13) 0.0491(15) 0.0593(14) -0.0176(11) -0.0095(11) -0.0128(11)
C5 0.0511(14) 0.0581(16) 0.0521(14) -0.0171(12) -0.0158(11) -0.0120(12)
C12 0.0650(17) 0.0581(16) 0.0643(16) -0.0327(13) -0.0163(13) -0.0104(13)
C31 0.0729(18) 0.0421(14) 0.0705(17) -0.0211(12) -0.0118(13) -0.0213(13)
C11 0.0490(15) 0.0712(18) 0.0728(17) -0.0391(15) -0.0050(13) -0.0090(13)
C2 0.0665(17) 0.0425(14) 0.0702(18) -0.0089(12) -0.0225(13) -0.0148(12)
C24 0.0593(16) 0.0791(19) 0.0501(14) -0.0176(13) -0.0086(12) -0.0299(14)
C32 0.0763(19) 0.0591(17) 0.0595(16) -0.0053(13) -0.0288(14) -0.0189(14)
C4 0.0709(18) 0.0658(18) 0.0500(15) -0.0114(13) -0.0179(13) -0.0139(14)
C17 0.0449(15) 0.0485(16) 0.101(2) -0.0146(14) -0.0111(14) -0.0128(12)
C19 0.0772(19) 0.0370(14) 0.0825(19) -0.0082(13) -0.0264(15) -0.0199(14)
C26 0.0648(17) 0.081(2) 0.0675(18) -0.0431(17) 0.0029(14) -0.0290(15)
C25 0.0654(18) 0.103(2) 0.0519(15) -0.0356(17) -0.0007(13) -0.0391(17)
C3 0.081(2) 0.0588(18) 0.0593(17) 0.0032(13) -0.0231(14) -0.0200(15)
C18 0.0576(17) 0.0432(16) 0.122(3) -0.0162(16) -0.0202(17) -0.0043(13)

_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 C30 1.392(3) . ?
N1 C1 1.397(3) . ?
N1 C31 1.455(3) . ?
C29 C30 1.410(3) . ?
C29 C22 1.414(3) . ?
C29 C28 1.452(3) . ?
N2 C23 1.369(3) . ?
N2 C22 1.391(3) . ?
N2 C32 1.461(3) . ?
C8 C15 1.386(3) . ?
C8 C7 1.420(3) . ?
C8 C9 1.491(3) . ?
C9 C10 1.384(3) . ?
C9 C14 1.387(3) . ?
C22 C15 1.417(3) . ?
C30 C7 1.411(3) . ?
C15 C16 1.489(3) . ?
C7 C6 1.441(3) . ?
C16 C21 1.378(3) . ?
C16 C17 1.386(3) . ?
C28 C27 1.393(3) . ?
C28 C23 1.415(3) . ?
C23 C24 1.388(3) . ?
C6 C5 1.392(3) . ?
C6 C1 1.398(3) . ?
C14 C13 1.377(3) . ?
C14 H14 0.9300 . ?
C1 C2 1.391(3) . ?
C27 C26 1.371(4) . ?
C27 H27 0.9300 . ?
C10 C11 1.371(3) . ?
C10 H10 0.9300 . ?
C13 C12 1.370(3) . ?
C13 H13 0.9300 . ?
C20 C19 1.370(4) . ?
C20 C21 1.376(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C5 C4 1.388(3) . ?
C5 H5 0.9300 . ?
C12 C11 1.379(3) . ?
C12 H12 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C11 H11 0.9300 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C24 C25 1.367(4) . ?
C24 H24 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C4 C3 1.385(4) . ?
C4 H4 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C19 C18 1.365(4) . ?
C19 H19 0.9300 . ?
C26 C25 1.381(4) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?

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
C30 N1 C1 108.03(17) . . ?
C30 N1 C31 126.52(19) . . ?
C1 N1 C31 123.48(18) . . ?
C30 C29 C22 115.90(19) . . ?
C30 C29 C28 137.4(2) . . ?
C22 C29 C28 106.63(19) . . ?
C23 N2 C22 108.65(18) . . ?
C23 N2 C32 121.86(19) . . ?
C22 N2 C32 127.9(2) . . ?
C15 C8 C7 119.28(19) . . ?
C15 C8 C9 119.52(19) . . ?
C7 C8 C9 121.18(19) . . ?
C10 C9 C14 118.1(2) . . ?
C10 C9 C8 120.25(19) . . ?
C14 C9 C8 121.63(19) . . ?
N2 C22 C29 108.77(19) . . ?
N2 C22 C15 127.3(2) . . ?
C29 C22 C15 123.9(2) . . ?
N1 C30 C29 130.35(19) . . ?
N1 C30 C7 108.78(18) . . ?
C29 C30 C7 120.82(19) . . ?
C8 C15 C22 118.35(19) . . ?
C8 C15 C16 120.54(19) . . ?
C22 C15 C16 120.97(19) . . ?
C30 C7 C8 121.14(19) . . ?
C30 C7 C6 107.00(18) . . ?
C8 C7 C6 131.9(2) . . ?
C21 C16 C17 117.6(2) . . ?
C21 C16 C15 120.0(2) . . ?
C17 C16 C15 122.4(2) . . ?
C27 C28 C23 117.4(2) . . ?
C27 C28 C29 136.9(2) . . ?
C23 C28 C29 105.68(19) . . ?
N2 C23 C24 128.3(2) . . ?
N2 C23 C28 110.01(19) . . ?
C24 C23 C28 121.7(2) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 134.8(2) . . ?
C1 C6 C7 106.72(19) . . ?
C13 C14 C9 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C2 C1 N1 127.9(2) . . ?
C2 C1 C6 122.6(2) . . ?
N1 C1 C6 109.42(18) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
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 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.037

# Attachment 'compound30.cif'

data_nv3113m(compound_30)
_database_code_depnum_ccdc_archive 'CCDC 659431'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H40 Cl2 N2 O'
_chemical_formula_weight         647.65

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'
Cl Cl 0.1484 0.1585 '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                   8.2446(10)
_cell_length_b                   14.3609(17)
_cell_length_c                   15.8071(19)
_cell_angle_alpha                111.220(2)
_cell_angle_beta                 95.001(2)
_cell_angle_gamma                105.513(2)
_cell_volume                     1645.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       PLATES
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_process_detail    'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10889
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         24.00
_reflns_number_total             5147
_reflns_number_gt                3921
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_detail      
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+6.8009P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5147
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.1089
_refine_ls_wR_factor_ref         0.2994
_refine_ls_wR_factor_gt          0.2814
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.5100(4) 0.7060(2) 1.0958(2) 0.0995(11) Uani 1 d . . .
Cl1 Cl 0.6081(4) 0.5996(3) 0.9280(2) 0.1057(11) Uani 1 d . . .
N1 N 0.6831(6) 0.5067(4) 0.2876(3) 0.0248(11) Uani 1 d . . .
N2 N 1.1817(6) 0.1905(4) 0.1279(3) 0.0217(11) Uani 1 d . . .
O1 O 0.5265(5) 0.4130(3) 0.4099(3) 0.0276(10) Uani 1 d . . .
H1 H 0.4979 0.3805 0.4424 0.041 Uiso 1 calc R . .
C1 C 0.7927(8) 0.5306(4) 0.2313(4) 0.0242(13) Uani 1 d . . .
C2 C 0.8223(9) 0.6125(5) 0.2024(4) 0.0335(15) Uani 1 d . . .
H2 H 0.7607 0.6597 0.2185 0.040 Uiso 1 calc R . .
C3 C 0.9437(10) 0.6229(5) 0.1497(5) 0.0395(17) Uani 1 d . . .
H3 H 0.9663 0.6783 0.1306 0.047 Uiso 1 calc R . .
C4 C 1.0341(9) 0.5506(5) 0.1245(4) 0.0346(16) Uani 1 d . . .
H4 H 1.1165 0.5593 0.0890 0.042 Uiso 1 calc R . .
C5 C 1.0048(8) 0.4681(4) 0.1505(4) 0.0249(13) Uani 1 d . . .
H5 H 1.0666 0.4210 0.1332 0.030 Uiso 1 calc R . .
C6 C 0.8798(7) 0.4549(4) 0.2040(4) 0.0223(13) Uani 1 d . . .
C7 C 0.8201(7) 0.3835(4) 0.2484(4) 0.0178(12) Uani 1 d . . .
C8 C 0.8694(6) 0.2975(4) 0.2515(3) 0.0159(12) Uani 1 d . . .
C9 C 0.8093(7) 0.2554(4) 0.3138(4) 0.0172(12) Uani 1 d . . .
C10 C 0.6970(7) 0.2954(4) 0.3700(4) 0.0195(12) Uani 1 d . . .
C11 C 0.6382(7) 0.3737(4) 0.3591(4) 0.0197(12) Uani 1 d . . .
C12 C 0.7028(7) 0.4194(4) 0.2997(4) 0.0197(12) Uani 1 d . . .
C13 C 0.9758(7) 0.2530(4) 0.1878(4) 0.0168(12) Uani 1 d . . .
C14 C 0.9292(7) 0.2111(4) 0.0873(4) 0.0152(11) Uani 1 d . . .
C15 C 0.7906(7) 0.2024(5) 0.0242(4) 0.0245(13) Uani 1 d . . .
H15 H 0.7025 0.2278 0.0448 0.029 Uiso 1 calc R . .
C16 C 0.7872(7) 0.1553(5) -0.0693(4) 0.0297(15) Uani 1 d . . .
H16 H 0.6967 0.1502 -0.1120 0.036 Uiso 1 calc R . .
C17 C 0.9173(8) 0.1152(5) -0.1009(4) 0.0278(14) Uani 1 d . . .
H17 H 0.9105 0.0827 -0.1643 0.033 Uiso 1 calc R . .
C18 C 1.0535(8) 0.1224(4) -0.0412(4) 0.0250(13) Uani 1 d . . .
H18 H 1.1400 0.0959 -0.0630 0.030 Uiso 1 calc R . .
C19 C 1.0599(7) 0.1708(4) 0.0536(4) 0.0191(12) Uani 1 d . . .
C20 C 1.1283(7) 0.2387(4) 0.2071(4) 0.0200(12) Uani 1 d . . .
H20 H 1.1892 0.2591 0.2668 0.024 Uiso 1 calc R . .
C21 C 0.8589(7) 0.1643(4) 0.3214(3) 0.0157(12) Uani 1 d . . .
C22 C 0.9824(7) 0.1806(4) 0.3975(4) 0.0181(12) Uani 1 d . . .
C23 C 1.0178(7) 0.0953(4) 0.4054(4) 0.0220(13) Uani 1 d . . .
H23 H 1.0986 0.1070 0.4562 0.026 Uiso 1 calc R . .
C24 C 0.9385(7) -0.0064(4) 0.3413(4) 0.0225(13) Uani 1 d . . .
C25 C 0.8243(7) -0.0213(4) 0.2640(4) 0.0181(12) Uani 1 d . . .
H25 H 0.7733 -0.0891 0.2184 0.022 Uiso 1 calc R . .
C26 C 0.7842(6) 0.0618(4) 0.2528(4) 0.0167(12) Uani 1 d . . .
C27 C 0.6468(7) 0.2613(4) 0.4459(4) 0.0186(12) Uani 1 d . . .
C28 C 0.5213(7) 0.1640(4) 0.4266(4) 0.0171(12) Uani 1 d . . .
C29 C 0.4913(7) 0.1342(4) 0.5003(4) 0.0222(13) Uani 1 d . . .
H29 H 0.4104 0.0693 0.4880 0.027 Uiso 1 calc R . .
C30 C 0.5779(7) 0.1979(4) 0.5911(4) 0.0226(13) Uani 1 d . . .
C31 C 0.6931(7) 0.2952(4) 0.6084(4) 0.0216(13) Uani 1 d . . .
H31 H 0.7506 0.3389 0.6692 0.026 Uiso 1 calc R . .
C32 C 0.7269(7) 0.3308(4) 0.5388(4) 0.0199(12) Uani 1 d . . .
C33 C 0.5625(8) 0.5628(5) 0.3188(4) 0.0311(15) Uani 1 d . . .
H33A H 0.4965 0.5330 0.3553 0.047 Uiso 1 calc R . .
H33B H 0.4866 0.5567 0.2660 0.047 Uiso 1 calc R . .
H33C H 0.6246 0.6359 0.3557 0.047 Uiso 1 calc R . .
C34 C 1.3363(8) 0.1613(6) 0.1213(5) 0.0353(16) Uani 1 d . . .
H34A H 1.3084 0.0872 0.1068 0.053 Uiso 1 calc R . .
H34B H 1.4169 0.2006 0.1794 0.053 Uiso 1 calc R . .
H34C H 1.3863 0.1768 0.0733 0.053 Uiso 1 calc R . .
C35 C 0.6667(7) 0.0397(4) 0.1636(4) 0.0208(12) Uani 1 d . . .
H35A H 0.6095 0.0918 0.1746 0.031 Uiso 1 calc R . .
H35B H 0.5826 -0.0291 0.1424 0.031 Uiso 1 calc R . .
H35C H 0.7335 0.0424 0.1172 0.031 Uiso 1 calc R . .
C36 C 0.9781(8) -0.0984(5) 0.3530(4) 0.0303(14) Uani 1 d . . .
H36A H 1.0696 -0.0726 0.4060 0.046 Uiso 1 calc R . .
H36B H 1.0125 -0.1382 0.2985 0.046 Uiso 1 calc R . .
H36C H 0.8774 -0.1430 0.3621 0.046 Uiso 1 calc R . .
C37 C 1.0844(7) 0.2897(5) 0.4680(4) 0.0259(13) Uani 1 d . . .
H37A H 1.0521 0.2993 0.5267 0.039 Uiso 1 calc R . .
H37B H 1.0611 0.3413 0.4479 0.039 Uiso 1 calc R . .
H37C H 1.2049 0.2981 0.4743 0.039 Uiso 1 calc R . .
C38 C 0.4188(7) 0.0937(4) 0.3322(4) 0.0252(13) Uani 1 d . . .
H38A H 0.4824 0.0507 0.2987 0.038 Uiso 1 calc R . .
H38B H 0.3949 0.1356 0.3002 0.038 Uiso 1 calc R . .
H38C H 0.3125 0.0493 0.3365 0.038 Uiso 1 calc R . .
C39 C 0.5470(9) 0.1632(5) 0.6691(5) 0.0357(16) Uani 1 d . . .
H39A H 0.6541 0.1658 0.7006 0.054 Uiso 1 calc R . .
H39B H 0.4688 0.0924 0.6445 0.054 Uiso 1 calc R . .
H39C H 0.4985 0.2094 0.7119 0.054 Uiso 1 calc R . .
C40 C 0.8435(8) 0.4408(5) 0.5659(4) 0.0281(14) Uani 1 d . . .
H40A H 0.7904 0.4900 0.6010 0.042 Uiso 1 calc R . .
H40B H 0.8646 0.4523 0.5111 0.042 Uiso 1 calc R . .
H40C H 0.9505 0.4509 0.6029 0.042 Uiso 1 calc R . .
C41 C 0.4530(16) 0.6100(9) 0.9871(8) 0.102(4) Uani 1 d . . .
H41A H 0.4025 0.5429 0.9912 0.122 Uiso 1 calc R . .
H41B H 0.3642 0.6219 0.9519 0.122 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl2 0.098(2) 0.091(2) 0.0817(19) 0.0097(15) -0.0184(16) 0.0342(17)
Cl1 0.093(2) 0.108(2) 0.099(2) 0.0381(19) 0.0364(18) 0.0054(18)
N1 0.034(3) 0.026(3) 0.023(3) 0.010(2) 0.017(2) 0.018(2)
N2 0.016(2) 0.034(3) 0.024(3) 0.016(2) 0.012(2) 0.015(2)
O1 0.032(2) 0.037(2) 0.028(2) 0.0168(19) 0.0221(19) 0.022(2)
C1 0.036(3) 0.021(3) 0.016(3) 0.005(2) 0.010(3) 0.012(3)
C2 0.055(4) 0.027(3) 0.027(3) 0.012(3) 0.017(3) 0.021(3)
C3 0.066(5) 0.024(3) 0.037(4) 0.018(3) 0.025(4) 0.014(3)
C4 0.045(4) 0.032(4) 0.025(3) 0.011(3) 0.018(3) 0.005(3)
C5 0.036(3) 0.019(3) 0.019(3) 0.008(2) 0.012(3) 0.005(3)
C6 0.027(3) 0.018(3) 0.016(3) 0.003(2) 0.006(2) 0.004(2)
C7 0.025(3) 0.015(3) 0.014(3) 0.005(2) 0.007(2) 0.007(2)
C8 0.013(3) 0.020(3) 0.013(3) 0.005(2) 0.004(2) 0.005(2)
C9 0.016(3) 0.018(3) 0.014(3) 0.002(2) 0.005(2) 0.005(2)
C10 0.018(3) 0.018(3) 0.019(3) 0.006(2) 0.007(2) 0.004(2)
C11 0.021(3) 0.020(3) 0.019(3) 0.006(2) 0.010(2) 0.009(2)
C12 0.025(3) 0.022(3) 0.017(3) 0.008(2) 0.010(2) 0.013(2)
C13 0.020(3) 0.016(3) 0.016(3) 0.007(2) 0.010(2) 0.006(2)
C14 0.016(3) 0.014(3) 0.016(3) 0.005(2) 0.007(2) 0.004(2)
C15 0.015(3) 0.032(3) 0.024(3) 0.009(3) 0.009(2) 0.006(2)
C16 0.020(3) 0.037(4) 0.021(3) 0.008(3) 0.001(2) -0.004(3)
C17 0.035(4) 0.028(3) 0.012(3) 0.003(2) 0.011(3) 0.002(3)
C18 0.028(3) 0.023(3) 0.023(3) 0.004(2) 0.018(3) 0.010(3)
C19 0.019(3) 0.024(3) 0.021(3) 0.012(2) 0.013(2) 0.010(2)
C20 0.022(3) 0.025(3) 0.015(3) 0.011(2) 0.004(2) 0.007(2)
C21 0.019(3) 0.018(3) 0.015(3) 0.009(2) 0.015(2) 0.006(2)
C22 0.017(3) 0.021(3) 0.016(3) 0.007(2) 0.009(2) 0.005(2)
C23 0.017(3) 0.031(3) 0.023(3) 0.015(3) 0.008(2) 0.008(2)
C24 0.026(3) 0.026(3) 0.025(3) 0.016(3) 0.016(3) 0.012(3)
C25 0.017(3) 0.017(3) 0.020(3) 0.006(2) 0.011(2) 0.006(2)
C26 0.010(3) 0.018(3) 0.020(3) 0.006(2) 0.008(2) 0.003(2)
C27 0.022(3) 0.021(3) 0.019(3) 0.008(2) 0.014(2) 0.014(2)
C28 0.016(3) 0.019(3) 0.020(3) 0.007(2) 0.008(2) 0.011(2)
C29 0.021(3) 0.013(3) 0.035(3) 0.012(3) 0.012(3) 0.004(2)
C30 0.028(3) 0.024(3) 0.029(3) 0.017(3) 0.017(3) 0.016(3)
C31 0.026(3) 0.021(3) 0.021(3) 0.005(2) 0.011(2) 0.013(2)
C32 0.021(3) 0.021(3) 0.022(3) 0.010(2) 0.012(2) 0.009(2)
C33 0.043(4) 0.038(4) 0.029(3) 0.018(3) 0.019(3) 0.030(3)
C34 0.035(4) 0.053(4) 0.042(4) 0.029(3) 0.024(3) 0.033(3)
C35 0.020(3) 0.021(3) 0.018(3) 0.003(2) 0.004(2) 0.007(2)
C36 0.039(4) 0.025(3) 0.030(3) 0.014(3) 0.009(3) 0.011(3)
C37 0.021(3) 0.028(3) 0.024(3) 0.007(3) 0.004(2) 0.005(3)
C38 0.021(3) 0.024(3) 0.027(3) 0.007(3) 0.006(2) 0.005(2)
C39 0.043(4) 0.038(4) 0.041(4) 0.027(3) 0.022(3) 0.018(3)
C40 0.033(3) 0.028(3) 0.020(3) 0.008(3) 0.012(3) 0.004(3)
C41 0.108(9) 0.079(8) 0.090(8) 0.002(6) 0.008(7) 0.032(7)

_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
Cl2 C41 1.695(11) . ?
Cl1 C41 1.656(12) . ?
N1 C12 1.383(7) . ?
N1 C1 1.387(7) . ?
N1 C33 1.452(7) . ?
N2 C19 1.368(7) . ?
N2 C20 1.369(7) . ?
N2 C34 1.445(7) . ?
O1 C11 1.375(6) . ?
O1 H1 0.8200 . ?
C1 C2 1.380(9) . ?
C1 C6 1.419(8) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(8) . ?
C7 C12 1.399(7) . ?
C7 C8 1.416(7) . ?
C8 C9 1.392(7) . ?
C8 C13 1.476(7) . ?
C9 C10 1.426(7) . ?
C9 C21 1.511(8) . ?
C10 C11 1.396(8) . ?
C10 C27 1.501(8) . ?
C11 C12 1.393(8) . ?
C13 C20 1.354(8) . ?
C13 C14 1.454(7) . ?
C14 C15 1.397(8) . ?
C14 C19 1.411(7) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(8) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.402(7) . ?
C21 C22 1.412(8) . ?
C22 C23 1.377(8) . ?
C22 C37 1.507(8) . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(8) . ?
C24 C36 1.511(8) . ?
C25 C26 1.386(8) . ?
C25 H25 0.9300 . ?
C26 C35 1.518(7) . ?
C27 C28 1.407(8) . ?
C27 C32 1.418(8) . ?
C28 C29 1.398(8) . ?
C28 C38 1.480(8) . ?
C29 C30 1.389(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(8) . ?
C30 C39 1.504(8) . ?
C31 C32 1.391(8) . ?
C31 H31 0.9300 . ?
C32 C40 1.493(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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
C12 N1 C1 108.1(4) . . ?
C12 N1 C33 129.2(5) . . ?
C1 N1 C33 122.5(5) . . ?
C19 N2 C20 108.2(4) . . ?
C19 N2 C34 124.7(5) . . ?
C20 N2 C34 127.1(5) . . ?
C11 O1 H1 109.5 . . ?
C2 C1 N1 129.3(5) . . ?
C2 C1 C6 121.4(5) . . ?
N1 C1 C6 109.3(5) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 118.4(5) . . ?
C5 C6 C7 135.4(5) . . ?
C1 C6 C7 106.0(5) . . ?
C12 C7 C8 121.5(5) . . ?
C12 C7 C6 106.8(5) . . ?
C8 C7 C6 131.5(5) . . ?
C9 C8 C7 117.6(5) . . ?
C9 C8 C13 122.2(5) . . ?
C7 C8 C13 120.2(5) . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 C21 120.3(4) . . ?
C10 C9 C21 118.7(5) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 C27 117.6(5) . . ?
C9 C10 C27 122.4(5) . . ?
O1 C11 C12 118.2(5) . . ?
O1 C11 C10 122.1(5) . . ?
C12 C11 C10 119.5(5) . . ?
N1 C12 C11 129.8(5) . . ?
N1 C12 C7 109.8(5) . . ?
C11 C12 C7 120.1(5) . . ?
C20 C13 C14 105.6(4) . . ?
C20 C13 C8 129.6(5) . . ?
C14 C13 C8 124.8(5) . . ?
C15 C14 C19 119.1(5) . . ?
C15 C14 C13 134.5(5) . . ?
C19 C14 C13 106.4(5) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.0(5) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N2 C19 C18 130.3(5) . . ?
N2 C19 C14 108.2(5) . . ?
C18 C19 C14 121.5(5) . . ?
C13 C20 N2 111.5(5) . . ?
C13 C20 H20 124.3 . . ?
N2 C20 H20 124.3 . . ?
C26 C21 C22 118.5(5) . . ?
C26 C21 C9 120.8(5) . . ?
C22 C21 C9 120.7(5) . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 C37 118.7(5) . . ?
C21 C22 C37 121.8(5) . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 117.6(5) . . ?
C23 C24 C36 121.3(5) . . ?
C25 C24 C36 121.1(5) . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 C35 118.6(5) . . ?
C21 C26 C35 121.6(5) . . ?
C28 C27 C32 120.1(5) . . ?
C28 C27 C10 121.6(5) . . ?
C32 C27 C10 118.2(5) . . ?
C29 C28 C27 118.1(5) . . ?
C29 C28 C38 119.3(5) . . ?
C27 C28 C38 122.6(5) . . ?
C30 C29 C28 122.5(5) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C29 118.0(5) . . ?
C31 C30 C39 120.4(6) . . ?
C29 C30 C39 121.6(5) . . ?
C30 C31 C32 122.7(5) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C27 118.3(5) . . ?
C31 C32 C40 118.4(5) . . ?
C27 C32 C40 123.3(5) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C36 H36A 109.5 . . ?
C24 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C24 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C37 H37A 109.5 . . ?
C22 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C22 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C41 Cl2 116.7(7) . . ?
Cl1 C41 H41A 108.1 . . ?
Cl2 C41 H41A 108.1 . . ?
Cl1 C41 H41B 108.1 . . ?
Cl2 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.106