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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_ao58m
#TrackingRef 'web_deposit_cif_file_0_B.Sridhar_1363089266.ao58mf.cif'


# start Validation Reply Form

_vrf_PLAT431_ALERT_2_A           
;
PROBLEM: Short Inter HL..A Contact I1 .. O1 . 2.87 Ang.

RESPONSE: This short distance is due to halogen bonding between I and O atom

PROBLEM: Short Inter HL..A Contact I2 .. O2 . 2.91 Ang.

RESPONSE: This short distance is due to halogen bonding between I and O atom
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
8-bromo-13-iodo-12-phenyl-6H-isoquinolino[2,1-a]quinazolin-6-one
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H12 Br I N2 O'
_chemical_formula_sum            'C22 H12 Br I N2 O'
_chemical_formula_weight         527.15

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.9230(8)
_cell_length_b                   14.4605(11)
_cell_length_c                   24.1159(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.242(2)
_cell_angle_gamma                90.00
_cell_volume                     3759.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3130
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      18.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35653
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6619
_reflns_number_gt                4652
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_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^)+(0.0457P)^2^+9.8184P] 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         6619
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.43558(10) 0.60811(8) 0.38117(5) 0.0536(3) Uani 1 1 d . . .
Br2 Br 0.76755(12) 0.70314(10) -0.04537(6) 0.0857(5) Uani 1 1 d . . .
C1 C 0.6689(8) 0.5644(6) 0.1372(4) 0.032(2) Uani 1 1 d . . .
C2 C 0.7358(8) 0.5254(6) 0.0948(4) 0.038(2) Uani 1 1 d . . .
C3 C 0.6663(9) 0.4928(7) 0.0452(4) 0.050(3) Uani 1 1 d . . .
H3 H 0.5806 0.5000 0.0388 0.059 Uiso 1 1 calc R . .
C4 C 0.7243(10) 0.4501(7) 0.0054(4) 0.056(3) Uani 1 1 d . . .
H4 H 0.6786 0.4296 -0.0282 0.067 Uiso 1 1 calc R . .
C5 C 0.8526(10) 0.4382(7) 0.0165(5) 0.056(3) Uani 1 1 d . . .
H5 H 0.8917 0.4073 -0.0096 0.067 Uiso 1 1 calc R . .
C6 C 0.9223(10) 0.4707(7) 0.0644(4) 0.051(3) Uani 1 1 d . . .
H6 H 1.0079 0.4629 0.0703 0.061 Uiso 1 1 calc R . .
C7 C 0.8638(8) 0.5165(6) 0.1054(4) 0.036(2) Uani 1 1 d . . .
C8 C 0.9305(7) 0.5602(6) 0.1559(4) 0.033(2) Uani 1 1 d . . .
C9 C 0.8710(7) 0.5938(6) 0.1961(4) 0.033(2) Uani 1 1 d . . .
C10 C 0.6718(7) 0.5926(5) 0.2358(4) 0.0275(19) Uani 1 1 d . . .
C11 C 0.7252(8) 0.5810(6) 0.2906(4) 0.034(2) Uani 1 1 d . . .
H11 H 0.8099 0.5695 0.2992 0.041 Uiso 1 1 calc R . .
C12 C 0.6546(8) 0.5862(6) 0.3337(4) 0.040(2) Uani 1 1 d . . .
H12 H 0.6921 0.5782 0.3708 0.048 Uiso 1 1 calc R . .
C13 C 0.5285(8) 0.6032(6) 0.3211(4) 0.039(2) Uani 1 1 d . . .
C14 C 0.4722(8) 0.6119(6) 0.2667(4) 0.032(2) Uani 1 1 d . . .
H14 H 0.3870 0.6216 0.2586 0.038 Uiso 1 1 calc R . .
C15 C 0.5424(8) 0.6061(6) 0.2228(4) 0.034(2) Uani 1 1 d . . .
C16 C 0.4801(8) 0.6090(6) 0.1633(4) 0.036(2) Uani 1 1 d . . .
C17 C 0.9297(7) 0.6520(6) 0.2439(3) 0.030(2) Uani 1 1 d . . .
C18 C 1.0303(8) 0.6197(7) 0.2819(4) 0.045(3) Uani 1 1 d . . .
H18 H 1.0629 0.5612 0.2776 0.054 Uiso 1 1 calc R . .
C19 C 1.0809(10) 0.6750(10) 0.3259(5) 0.067(3) Uani 1 1 d . . .
H19 H 1.1503 0.6545 0.3502 0.080 Uiso 1 1 calc R . .
C20 C 1.0326(13) 0.7584(11) 0.3347(5) 0.076(4) Uani 1 1 d . . .
H20 H 1.0636 0.7925 0.3665 0.092 Uiso 1 1 calc R . .
C21 C 0.9359(11) 0.7930(8) 0.2955(6) 0.067(4) Uani 1 1 d . . .
H21 H 0.9061 0.8524 0.2999 0.081 Uiso 1 1 calc R . .
C22 C 0.8845(9) 0.7404(7) 0.2509(4) 0.044(3) Uani 1 1 d . . .
H22 H 0.8193 0.7636 0.2251 0.052 Uiso 1 1 calc R . .
C23 C 0.5338(8) 0.8637(6) 0.1807(4) 0.037(2) Uani 1 1 d . . .
C24 C 0.4705(9) 0.8594(6) 0.2290(4) 0.039(2) Uani 1 1 d . . .
C25 C 0.5411(9) 0.8655(7) 0.2828(4) 0.049(3) Uani 1 1 d . . .
H25 H 0.6262 0.8751 0.2868 0.059 Uiso 1 1 calc R . .
C26 C 0.4853(11) 0.8572(7) 0.3294(5) 0.060(3) Uani 1 1 d . . .
H26 H 0.5325 0.8621 0.3650 0.072 Uiso 1 1 calc R . .
C27 C 0.3572(11) 0.8412(7) 0.3239(5) 0.059(3) Uani 1 1 d . . .
H27 H 0.3198 0.8324 0.3556 0.071 Uiso 1 1 calc R . .
C28 C 0.2876(9) 0.8388(7) 0.2710(4) 0.047(3) Uani 1 1 d . . .
H28 H 0.2020 0.8325 0.2676 0.057 Uiso 1 1 calc R . .
C29 C 0.3415(8) 0.8457(6) 0.2223(4) 0.037(2) Uani 1 1 d . . .
C30 C 0.2739(7) 0.8483(6) 0.1655(4) 0.033(2) Uani 1 1 d . . .
C31 C 0.3321(8) 0.8475(6) 0.1209(4) 0.036(2) Uani 1 1 d . . .
C32 C 0.5304(8) 0.8105(6) 0.0864(4) 0.036(2) Uani 1 1 d . . .
C33 C 0.4776(9) 0.7547(6) 0.0415(4) 0.044(3) Uani 1 1 d . . .
H33 H 0.3943 0.7384 0.0377 0.052 Uiso 1 1 calc R . .
C34 C 0.5476(9) 0.7241(7) 0.0035(4) 0.047(3) Uani 1 1 d . . .
H34 H 0.5112 0.6879 -0.0266 0.057 Uiso 1 1 calc R . .
C35 C 0.6723(10) 0.7460(7) 0.0088(5) 0.056(3) Uani 1 1 d . . .
C36 C 0.7296(9) 0.7970(7) 0.0540(4) 0.048(3) Uani 1 1 d . . .
H36 H 0.8140 0.8097 0.0584 0.057 Uiso 1 1 calc R . .
C37 C 0.6568(8) 0.8295(7) 0.0933(4) 0.040(2) Uani 1 1 d . . .
C38 C 0.7143(9) 0.8824(7) 0.1428(4) 0.043(2) Uani 1 1 d . . .
C39 C 0.2664(8) 0.8661(7) 0.0632(4) 0.038(2) Uani 1 1 d . . .
C40 C 0.2991(10) 0.9420(7) 0.0338(4) 0.051(3) Uani 1 1 d . . .
H40 H 0.3684 0.9765 0.0486 0.061 Uiso 1 1 calc R . .
C41 C 0.2311(14) 0.9673(9) -0.0169(5) 0.075(4) Uani 1 1 d . . .
H41 H 0.2539 1.0188 -0.0360 0.090 Uiso 1 1 calc R . .
C42 C 0.1301(14) 0.9165(13) -0.0391(5) 0.091(5) Uani 1 1 d . . .
H42 H 0.0821 0.9352 -0.0726 0.109 Uiso 1 1 calc R . .
C43 C 0.0982(11) 0.8388(12) -0.0131(6) 0.089(5) Uani 1 1 d . . .
H43 H 0.0317 0.8030 -0.0298 0.106 Uiso 1 1 calc R . .
C44 C 0.1650(9) 0.8133(8) 0.0380(5) 0.058(3) Uani 1 1 d . . .
H44 H 0.1426 0.7604 0.0560 0.070 Uiso 1 1 calc R . .
I1 I 1.12189(5) 0.58500(5) 0.15741(3) 0.0474(2) Uani 1 1 d . . .
I2 I 0.08073(6) 0.87548(5) 0.15734(3) 0.0496(2) Uani 1 1 d . . .
N1 N 0.7386(6) 0.5842(5) 0.1894(3) 0.0309(17) Uani 1 1 d . . .
N2 N 0.5491(6) 0.5768(5) 0.1250(3) 0.0380(18) Uani 1 1 d . . .
N3 N 0.4637(6) 0.8412(5) 0.1291(3) 0.0319(17) Uani 1 1 d . . .
N4 N 0.6518(6) 0.8835(5) 0.1880(3) 0.0406(19) Uani 1 1 d . . .
O1 O 0.3735(5) 0.6343(5) 0.1499(3) 0.0483(17) Uani 1 1 d . . .
O2 O 0.8175(6) 0.9193(5) 0.1452(3) 0.0544(19) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0518(6) 0.0630(8) 0.0522(7) 0.0035(6) 0.0266(5) 0.0077(5)
Br2 0.0704(9) 0.1052(11) 0.0931(10) -0.0358(9) 0.0485(8) -0.0092(8)
C1 0.034(5) 0.030(5) 0.030(5) 0.013(4) 0.000(4) -0.002(4)
C2 0.044(6) 0.036(6) 0.035(6) 0.008(4) 0.008(5) -0.006(4)
C3 0.051(6) 0.054(7) 0.044(7) -0.009(5) 0.009(5) -0.018(5)
C4 0.068(8) 0.057(7) 0.044(7) -0.006(6) 0.015(6) -0.027(6)
C5 0.074(8) 0.044(7) 0.056(8) -0.015(6) 0.029(6) -0.016(6)
C6 0.055(7) 0.049(7) 0.054(7) -0.001(5) 0.027(6) -0.008(5)
C7 0.038(5) 0.032(5) 0.039(6) 0.008(4) 0.012(4) -0.001(4)
C8 0.024(5) 0.036(5) 0.042(6) 0.005(4) 0.011(4) -0.002(4)
C9 0.020(4) 0.037(5) 0.043(6) 0.013(5) 0.008(4) 0.000(4)
C10 0.028(5) 0.021(5) 0.035(5) 0.012(4) 0.010(4) 0.000(4)
C11 0.023(4) 0.042(6) 0.040(6) 0.017(5) 0.010(4) 0.001(4)
C12 0.046(6) 0.042(6) 0.032(5) 0.002(5) 0.007(4) 0.000(5)
C13 0.033(5) 0.044(6) 0.043(6) -0.001(5) 0.018(5) 0.002(4)
C14 0.029(5) 0.026(5) 0.043(6) 0.003(4) 0.012(4) 0.004(4)
C15 0.030(5) 0.028(5) 0.044(6) 0.000(4) 0.007(4) 0.001(4)
C16 0.023(5) 0.037(6) 0.044(6) 0.009(5) -0.006(4) -0.003(4)
C17 0.028(5) 0.037(6) 0.026(5) 0.004(4) 0.007(4) -0.004(4)
C18 0.025(5) 0.069(7) 0.042(6) 0.009(6) 0.013(5) -0.009(5)
C19 0.038(6) 0.112(11) 0.050(8) 0.001(8) 0.005(6) -0.019(7)
C20 0.069(9) 0.112(12) 0.050(8) -0.024(8) 0.016(7) -0.034(8)
C21 0.068(8) 0.048(7) 0.095(10) -0.021(7) 0.039(8) -0.019(6)
C22 0.047(6) 0.048(7) 0.038(6) 0.007(5) 0.016(5) -0.008(5)
C23 0.039(6) 0.030(5) 0.043(6) 0.011(5) 0.008(5) 0.007(4)
C24 0.056(6) 0.025(5) 0.037(6) 0.008(4) 0.011(5) 0.009(4)
C25 0.046(6) 0.058(7) 0.043(7) 0.009(5) 0.005(5) 0.004(5)
C26 0.082(9) 0.060(8) 0.039(7) 0.002(6) 0.011(6) 0.004(6)
C27 0.080(8) 0.050(7) 0.054(8) 0.017(6) 0.029(7) 0.004(6)
C28 0.041(6) 0.052(7) 0.054(7) 0.013(5) 0.023(5) 0.009(5)
C29 0.044(6) 0.024(5) 0.046(6) 0.006(4) 0.020(5) 0.007(4)
C30 0.026(5) 0.034(5) 0.041(6) 0.007(4) 0.011(4) -0.001(4)
C31 0.028(5) 0.032(5) 0.049(6) 0.007(5) 0.011(4) -0.005(4)
C32 0.037(5) 0.032(5) 0.040(6) 0.011(5) 0.015(4) 0.001(4)
C33 0.046(6) 0.038(6) 0.050(6) -0.002(5) 0.019(5) -0.003(5)
C34 0.051(7) 0.042(6) 0.050(6) -0.004(5) 0.010(5) -0.004(5)
C35 0.058(7) 0.048(7) 0.072(8) -0.001(6) 0.040(6) 0.004(5)
C36 0.042(6) 0.052(7) 0.052(7) -0.002(6) 0.015(5) 0.003(5)
C37 0.031(5) 0.047(6) 0.042(6) 0.011(5) 0.007(4) 0.006(4)
C38 0.036(6) 0.045(6) 0.045(6) 0.012(5) 0.002(5) 0.013(5)
C39 0.037(5) 0.043(6) 0.035(6) 0.005(5) 0.011(4) 0.005(4)
C40 0.057(7) 0.053(7) 0.046(7) -0.004(5) 0.016(5) 0.001(5)
C41 0.127(12) 0.059(8) 0.041(8) 0.015(6) 0.019(8) 0.022(8)
C42 0.089(11) 0.134(15) 0.041(8) -0.006(9) -0.012(8) 0.035(11)
C43 0.052(8) 0.148(15) 0.060(10) -0.038(10) -0.010(7) -0.011(9)
C44 0.039(6) 0.070(8) 0.065(8) -0.006(6) 0.009(6) -0.007(6)
I1 0.0293(3) 0.0611(5) 0.0543(4) -0.0011(4) 0.0147(3) -0.0001(3)
I2 0.0328(4) 0.0544(4) 0.0643(5) -0.0027(4) 0.0159(3) -0.0021(3)
N1 0.019(4) 0.036(4) 0.038(5) 0.006(4) 0.007(3) -0.001(3)
N2 0.025(4) 0.045(5) 0.042(5) 0.000(4) -0.001(4) 0.001(3)
N3 0.027(4) 0.034(4) 0.036(5) 0.002(3) 0.009(3) -0.003(3)
N4 0.023(4) 0.063(6) 0.035(5) 0.007(4) 0.000(3) -0.001(4)
O1 0.023(3) 0.067(5) 0.051(4) 0.005(4) -0.004(3) 0.005(3)
O2 0.030(4) 0.076(5) 0.057(5) 0.004(4) 0.004(3) -0.006(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C13 1.899(8) . ?
Br2 C35 1.900(10) . ?
C1 N2 1.307(10) . ?
C1 N1 1.392(10) . ?
C1 C2 1.463(12) . ?
C2 C7 1.386(12) . ?
C2 C3 1.392(12) . ?
C3 C4 1.377(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.426(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.459(12) . ?
C8 C9 1.342(12) . ?
C8 I1 2.115(8) . ?
C9 N1 1.435(10) . ?
C9 C17 1.486(12) . ?
C10 C11 1.367(11) . ?
C10 C15 1.411(11) . ?
C10 N1 1.436(10) . ?
C11 C12 1.392(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(12) . ?
C14 C15 1.407(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.487(12) . ?
C16 O1 1.213(9) . ?
C16 N2 1.364(11) . ?
C17 C22 1.390(12) . ?
C17 C18 1.394(12) . ?
C18 C19 1.371(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.346(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(14) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N4 1.304(11) . ?
C23 N3 1.391(11) . ?
C23 C24 1.448(12) . ?
C24 C25 1.402(13) . ?
C24 C29 1.407(12) . ?
C25 C26 1.368(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.448(12) . ?
C30 C31 1.335(12) . ?
C30 I2 2.124(8) . ?
C31 N3 1.423(10) . ?
C31 C39 1.483(12) . ?
C32 C37 1.392(12) . ?
C32 C33 1.400(13) . ?
C32 N3 1.424(11) . ?
C33 C34 1.359(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(14) . ?
C36 C37 1.413(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.470(13) . ?
C38 O2 1.240(11) . ?
C38 N4 1.376(11) . ?
C39 C40 1.384(13) . ?
C39 C44 1.401(13) . ?
C40 C41 1.375(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.361(18) . ?
C41 H41 0.9300 . ?
C42 C43 1.358(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(17) . ?
C43 H43 0.9300 . ?
C44 H44 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
N2 C1 N1 123.9(8) . . ?
N2 C1 C2 119.4(8) . . ?
N1 C1 C2 116.7(7) . . ?
C7 C2 C3 121.5(9) . . ?
C7 C2 C1 120.5(8) . . ?
C3 C2 C1 117.9(8) . . ?
C4 C3 C2 120.1(10) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.8(10) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.9(10) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.9(10) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 117.7(9) . . ?
C2 C7 C8 118.0(8) . . ?
C6 C7 C8 124.2(8) . . ?
C9 C8 C7 121.6(8) . . ?
C9 C8 I1 121.3(7) . . ?
C7 C8 I1 116.6(6) . . ?
C8 C9 N1 118.6(8) . . ?
C8 C9 C17 124.5(7) . . ?
N1 C9 C17 116.3(7) . . ?
C11 C10 C15 119.2(8) . . ?
C11 C10 N1 123.5(7) . . ?
C15 C10 N1 117.1(7) . . ?
C10 C11 C12 120.9(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.8(9) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 Br1 121.2(7) . . ?
C12 C13 Br1 118.3(7) . . ?
C13 C14 C15 120.2(8) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 119.3(8) . . ?
C14 C15 C16 120.3(8) . . ?
C10 C15 C16 120.4(8) . . ?
O1 C16 N2 122.2(8) . . ?
O1 C16 C15 122.5(9) . . ?
N2 C16 C15 115.2(7) . . ?
C22 C17 C18 119.1(9) . . ?
C22 C17 C9 119.8(8) . . ?
C18 C17 C9 121.1(8) . . ?
C19 C18 C17 119.3(10) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 121.7(12) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.3(12) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.4(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.0(10) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N4 C23 N3 124.2(8) . . ?
N4 C23 C24 119.4(9) . . ?
N3 C23 C24 116.3(8) . . ?
C25 C24 C29 120.4(9) . . ?
C25 C24 C23 118.6(9) . . ?
C29 C24 C23 120.9(9) . . ?
C26 C25 C24 120.3(10) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.4(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.0(10) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 122.2(9) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 117.6(9) . . ?
C28 C29 C30 125.2(9) . . ?
C24 C29 C30 117.0(8) . . ?
C31 C30 C29 121.8(8) . . ?
C31 C30 I2 121.4(7) . . ?
C29 C30 I2 116.1(6) . . ?
C30 C31 N3 119.3(8) . . ?
C30 C31 C39 122.2(8) . . ?
N3 C31 C39 117.9(7) . . ?
C37 C32 C33 119.0(9) . . ?
C37 C32 N3 117.7(8) . . ?
C33 C32 N3 123.0(8) . . ?
C34 C33 C32 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.0(10) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 120.7(9) . . ?
C36 C35 Br2 119.3(8) . . ?
C34 C35 Br2 120.0(9) . . ?
C35 C36 C37 118.4(9) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C32 C37 C36 120.6(9) . . ?
C32 C37 C38 119.1(9) . . ?
C36 C37 C38 120.4(8) . . ?
O2 C38 N4 121.4(9) . . ?
O2 C38 C37 121.9(9) . . ?
N4 C38 C37 116.6(8) . . ?
C40 C39 C44 117.4(9) . . ?
C40 C39 C31 120.0(9) . . ?
C44 C39 C31 122.5(9) . . ?
C41 C40 C39 121.4(11) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 119.5(12) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 121.2(12) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.7(13) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.6(12) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C1 N1 C9 121.2(7) . . ?
C1 N1 C10 116.7(7) . . ?
C9 N1 C10 122.2(7) . . ?
C1 N2 C16 122.5(8) . . ?
C23 N3 C31 120.6(7) . . ?
C23 N3 C32 116.6(7) . . ?
C31 N3 C32 122.8(7) . . ?
C23 N4 C38 119.7(8) . . ?

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
N2 C1 C2 C7 176.2(8) . . . . ?
N1 C1 C2 C7 -5.2(12) . . . . ?
N2 C1 C2 C3 -7.5(13) . . . . ?
N1 C1 C2 C3 171.2(8) . . . . ?
C7 C2 C3 C4 0.5(14) . . . . ?
C1 C2 C3 C4 -175.8(9) . . . . ?
C2 C3 C4 C5 1.5(15) . . . . ?
C3 C4 C5 C6 -2.5(16) . . . . ?
C4 C5 C6 C7 1.4(15) . . . . ?
C3 C2 C7 C6 -1.6(13) . . . . ?
C1 C2 C7 C6 174.6(8) . . . . ?
C3 C2 C7 C8 174.3(8) . . . . ?
C1 C2 C7 C8 -9.5(12) . . . . ?
C5 C6 C7 C2 0.7(14) . . . . ?
C5 C6 C7 C8 -174.9(9) . . . . ?
C2 C7 C8 C9 11.6(13) . . . . ?
C6 C7 C8 C9 -172.8(9) . . . . ?
C2 C7 C8 I1 -160.0(6) . . . . ?
C6 C7 C8 I1 15.6(11) . . . . ?
C7 C8 C9 N1 1.4(12) . . . . ?
I1 C8 C9 N1 172.6(6) . . . . ?
C7 C8 C9 C17 -169.8(8) . . . . ?
I1 C8 C9 C17 1.4(12) . . . . ?
C15 C10 C11 C12 -2.7(13) . . . . ?
N1 C10 C11 C12 -177.3(8) . . . . ?
C10 C11 C12 C13 0.1(14) . . . . ?
C11 C12 C13 C14 2.2(14) . . . . ?
C11 C12 C13 Br1 179.2(7) . . . . ?
C12 C13 C14 C15 -1.7(13) . . . . ?
Br1 C13 C14 C15 -178.6(6) . . . . ?
C13 C14 C15 C10 -0.9(12) . . . . ?
C13 C14 C15 C16 175.8(8) . . . . ?
C11 C10 C15 C14 3.1(12) . . . . ?
N1 C10 C15 C14 178.1(7) . . . . ?
C11 C10 C15 C16 -173.6(8) . . . . ?
N1 C10 C15 C16 1.3(11) . . . . ?
C14 C15 C16 O1 14.9(13) . . . . ?
C10 C15 C16 O1 -168.4(8) . . . . ?
C14 C15 C16 N2 -161.9(8) . . . . ?
C10 C15 C16 N2 14.8(12) . . . . ?
C8 C9 C17 C22 120.3(10) . . . . ?
N1 C9 C17 C22 -51.1(11) . . . . ?
C8 C9 C17 C18 -59.2(12) . . . . ?
N1 C9 C17 C18 129.4(8) . . . . ?
C22 C17 C18 C19 1.3(13) . . . . ?
C9 C17 C18 C19 -179.2(8) . . . . ?
C17 C18 C19 C20 2.8(16) . . . . ?
C18 C19 C20 C21 -5.7(18) . . . . ?
C19 C20 C21 C22 4.7(17) . . . . ?
C20 C21 C22 C17 -0.7(15) . . . . ?
C18 C17 C22 C21 -2.3(13) . . . . ?
C9 C17 C22 C21 178.2(8) . . . . ?
N4 C23 C24 C25 -7.7(13) . . . . ?
N3 C23 C24 C25 169.0(8) . . . . ?
N4 C23 C24 C29 174.8(8) . . . . ?
N3 C23 C24 C29 -8.5(12) . . . . ?
C29 C24 C25 C26 0.7(15) . . . . ?
C23 C24 C25 C26 -176.8(9) . . . . ?
C24 C25 C26 C27 0.9(16) . . . . ?
C25 C26 C27 C28 -3.4(16) . . . . ?
C26 C27 C28 C29 4.3(16) . . . . ?
C27 C28 C29 C24 -2.7(14) . . . . ?
C27 C28 C29 C30 -176.8(9) . . . . ?
C25 C24 C29 C28 0.2(13) . . . . ?
C23 C24 C29 C28 177.7(8) . . . . ?
C25 C24 C29 C30 174.8(8) . . . . ?
C23 C24 C29 C30 -7.8(12) . . . . ?
C28 C29 C30 C31 -174.5(9) . . . . ?
C24 C29 C30 C31 11.4(13) . . . . ?
C28 C29 C30 I2 15.1(12) . . . . ?
C24 C29 C30 I2 -159.0(6) . . . . ?
C29 C30 C31 N3 1.9(13) . . . . ?
I2 C30 C31 N3 171.7(6) . . . . ?
C29 C30 C31 C39 -169.3(8) . . . . ?
I2 C30 C31 C39 0.5(12) . . . . ?
C37 C32 C33 C34 -3.8(14) . . . . ?
N3 C32 C33 C34 -176.9(8) . . . . ?
C32 C33 C34 C35 1.2(15) . . . . ?
C33 C34 C35 C36 2.1(16) . . . . ?
C33 C34 C35 Br2 -179.5(8) . . . . ?
C34 C35 C36 C37 -2.5(15) . . . . ?
Br2 C35 C36 C37 179.0(7) . . . . ?
C33 C32 C37 C36 3.3(13) . . . . ?
N3 C32 C37 C36 176.8(8) . . . . ?
C33 C32 C37 C38 -175.5(8) . . . . ?
N3 C32 C37 C38 -2.0(12) . . . . ?
C35 C36 C37 C32 -0.2(14) . . . . ?
C35 C36 C37 C38 178.6(9) . . . . ?
C32 C37 C38 O2 -163.3(9) . . . . ?
C36 C37 C38 O2 17.9(14) . . . . ?
C32 C37 C38 N4 21.0(12) . . . . ?
C36 C37 C38 N4 -157.8(8) . . . . ?
C30 C31 C39 C40 117.3(10) . . . . ?
N3 C31 C39 C40 -54.0(12) . . . . ?
C30 C31 C39 C44 -58.2(13) . . . . ?
N3 C31 C39 C44 130.5(9) . . . . ?
C44 C39 C40 C41 3.2(14) . . . . ?
C31 C39 C40 C41 -172.4(9) . . . . ?
C39 C40 C41 C42 -0.6(17) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C39 -0.7(19) . . . . ?
C40 C39 C44 C43 -2.5(15) . . . . ?
C31 C39 C44 C43 173.0(10) . . . . ?
N2 C1 N1 C9 -162.6(8) . . . . ?
C2 C1 N1 C9 18.8(11) . . . . ?
N2 C1 N1 C10 18.7(12) . . . . ?
C2 C1 N1 C10 -159.9(7) . . . . ?
C8 C9 N1 C1 -17.3(12) . . . . ?
C17 C9 N1 C1 154.7(7) . . . . ?
C8 C9 N1 C10 161.4(8) . . . . ?
C17 C9 N1 C10 -26.6(11) . . . . ?
C11 C10 N1 C1 157.3(8) . . . . ?
C15 C10 N1 C1 -17.4(10) . . . . ?
C11 C10 N1 C9 -21.4(12) . . . . ?
C15 C10 N1 C9 163.9(7) . . . . ?
N1 C1 N2 C16 -1.5(13) . . . . ?
C2 C1 N2 C16 177.1(8) . . . . ?
O1 C16 N2 C1 168.1(8) . . . . ?
C15 C16 N2 C1 -15.1(12) . . . . ?
N4 C23 N3 C31 -161.1(8) . . . . ?
C24 C23 N3 C31 22.4(11) . . . . ?
N4 C23 N3 C32 20.0(12) . . . . ?
C24 C23 N3 C32 -156.5(7) . . . . ?
C30 C31 N3 C23 -19.6(12) . . . . ?
C39 C31 N3 C23 152.0(8) . . . . ?
C30 C31 N3 C32 159.3(8) . . . . ?
C39 C31 N3 C32 -29.2(12) . . . . ?
C37 C32 N3 C23 -17.6(11) . . . . ?
C33 C32 N3 C23 155.6(8) . . . . ?
C37 C32 N3 C31 163.6(8) . . . . ?
C33 C32 N3 C31 -23.2(12) . . . . ?
N3 C23 N4 C38 -0.3(14) . . . . ?
C24 C23 N4 C38 176.2(8) . . . . ?
O2 C38 N4 C23 164.2(9) . . . . ?
C37 C38 N4 C23 -20.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 928899'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ao90m
#TrackingRef 'web_deposit_cif_file_4_B.Sridhar_1363089266.ao90mf.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
9-cyclohexenyl-10-iodo-14bH-imidazo[1,2-c]isoquinolino[2,1-a]quinazoline
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 I N3'
_chemical_formula_sum            'C24 H20 I N3'
_chemical_formula_weight         477.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.0413(9)
_cell_length_b                   20.0989(19)
_cell_length_c                   10.6212(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.579(1)
_cell_angle_gamma                90.00
_cell_volume                     1964.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9567
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.01

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18492
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3455
_reflns_number_gt                3169
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_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^)+(0.0440P)^2^+1.5408P] 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         3455
_refine_ls_number_parameters     272
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.086
_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
C1 C 0.7207(3) 0.35615(16) 0.2259(3) 0.0445(7) Uani 1 1 d . . .
C2 C 0.6369(4) 0.40635(18) 0.1476(4) 0.0596(9) Uani 1 1 d . . .
H2 H 0.5483 0.3966 0.0762 0.071 Uiso 1 1 calc R . .
C3 C 0.6820(5) 0.47073(19) 0.1733(4) 0.0708(11) Uani 1 1 d . . .
H3 H 0.6235 0.5049 0.1209 0.085 Uiso 1 1 calc R . .
C4 C 0.8127(5) 0.48473(19) 0.2758(4) 0.0679(10) Uani 1 1 d . . .
H4 H 0.8429 0.5287 0.2943 0.081 Uiso 1 1 calc R . .
C5 C 0.8995(4) 0.43514(17) 0.3513(4) 0.0564(8) Uani 1 1 d . . .
H5 H 0.9895 0.4455 0.4201 0.068 Uiso 1 1 calc R . .
C6 C 0.8560(3) 0.36909(15) 0.3272(3) 0.0434(7) Uani 1 1 d . . .
C7 C 0.9440(3) 0.31311(16) 0.3977(3) 0.0407(7) Uani 1 1 d . . .
C8 C 0.9059(3) 0.25050(15) 0.3566(3) 0.0381(6) Uani 1 1 d . . .
C9 C 0.7226(4) 0.17262(15) 0.2103(3) 0.0443(7) Uani 1 1 d . . .
C10 C 0.7873(4) 0.12603(18) 0.1603(4) 0.0580(9) Uani 1 1 d . . .
H10 H 0.8696 0.1369 0.1449 0.070 Uiso 1 1 calc R . .
C11 C 0.7310(5) 0.06346(19) 0.1330(4) 0.0729(11) Uani 1 1 d . . .
H11 H 0.7750 0.0316 0.0989 0.088 Uiso 1 1 calc R . .
C12 C 0.6108(5) 0.0474(2) 0.1552(4) 0.0766(12) Uani 1 1 d . . .
H12 H 0.5743 0.0043 0.1379 0.092 Uiso 1 1 calc R . .
C13 C 0.5432(4) 0.09385(19) 0.2024(4) 0.0656(10) Uani 1 1 d . . .
H13 H 0.4593 0.0828 0.2148 0.079 Uiso 1 1 calc R . .
C14 C 0.5992(4) 0.15714(16) 0.2319(3) 0.0485(8) Uani 1 1 d . . .
C15 C 0.5358(3) 0.20824(17) 0.2846(3) 0.0475(8) Uani 1 1 d . . .
C16 C 0.4213(4) 0.2669(2) 0.3701(4) 0.0635(10) Uani 1 1 d . . .
H16 H 0.3589 0.2792 0.4113 0.076 Uiso 1 1 calc R . .
C17 C 0.5008(4) 0.3104(2) 0.3323(4) 0.0553(8) Uani 1 1 d . . .
H17 H 0.5044 0.3565 0.3419 0.066 Uiso 1 1 calc R . .
C18 C 0.6662(3) 0.28728(15) 0.2029(3) 0.0429(7) Uani 1 1 d . . .
H18 H 0.6071 0.2819 0.1044 0.051 Uiso 1 1 calc R . .
C19 C 0.9924(3) 0.19302(16) 0.4279(3) 0.0414(6) Uani 1 1 d . B .
C20 C 1.1106(4) 0.17686(17) 0.4093(4) 0.0524(8) Uani 1 1 d . B .
H20 H 1.1321 0.2007 0.3447 0.063 Uiso 1 1 calc R . .
C21 C 1.2102(5) 0.1235(2) 0.4848(5) 0.0787(12) Uani 1 1 d D . .
H21A H 1.2411 0.0997 0.4217 0.094 Uiso 1 1 calc R A 1
H21B H 1.2959 0.1433 0.5549 0.094 Uiso 1 1 calc R A 1
C22 C 1.1487(15) 0.0762(4) 0.5498(14) 0.105(3) Uani 0.63(2) 1 d PDU B 1
H22A H 1.0866 0.0449 0.4824 0.126 Uiso 0.63(2) 1 calc PR B 1
H22B H 1.2255 0.0516 0.6205 0.126 Uiso 0.63(2) 1 calc PR B 1
C23 C 1.0647(12) 0.1134(6) 0.6098(9) 0.100(3) Uani 0.63(2) 1 d PDU B 1
H23A H 1.1327 0.1404 0.6832 0.120 Uiso 0.63(2) 1 calc PR B 1
H23B H 1.0236 0.0814 0.6525 0.120 Uiso 0.63(2) 1 calc PR B 1
C22' C 1.155(2) 0.0962(14) 0.5812(18) 0.119(6) Uani 0.37(2) 1 d PDU B 2
H22C H 1.2087 0.1197 0.6665 0.143 Uiso 0.37(2) 1 calc PR B 2
H22D H 1.1915 0.0509 0.5965 0.143 Uiso 0.37(2) 1 calc PR B 2
C23' C 1.008(2) 0.0916(6) 0.574(3) 0.101(4) Uani 0.37(2) 1 d PDU B 2
H23C H 0.9541 0.0571 0.5096 0.121 Uiso 0.37(2) 1 calc PR B 2
H23D H 1.0082 0.0820 0.6631 0.121 Uiso 0.37(2) 1 calc PR B 2
C24 C 0.9475(4) 0.15680(19) 0.5255(4) 0.0622(10) Uani 1 1 d D . .
H24A H 0.8612 0.1307 0.4755 0.075 Uiso 1 1 calc R B 1
H24B H 0.9247 0.1882 0.5833 0.075 Uiso 1 1 calc R B 1
I1 I 1.14076(2) 0.329629(12) 0.56220(2) 0.05625(11) Uani 1 1 d . . .
N1 N 0.7786(3) 0.23850(12) 0.2422(2) 0.0399(5) Uani 1 1 d . . .
N2 N 0.5735(3) 0.27200(14) 0.2774(3) 0.0459(6) Uani 1 1 d . . .
N3 N 0.4428(3) 0.20350(18) 0.3415(3) 0.0584(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0425(17) 0.0478(17) 0.0441(17) 0.0019(14) 0.0181(14) -0.0004(14)
C2 0.0485(19) 0.057(2) 0.066(2) 0.0090(17) 0.0154(17) 0.0002(16)
C3 0.074(3) 0.052(2) 0.082(3) 0.0129(19) 0.026(2) 0.0084(19)
C4 0.082(3) 0.046(2) 0.074(3) -0.0077(18) 0.029(2) -0.0080(19)
C5 0.060(2) 0.0490(19) 0.055(2) -0.0078(15) 0.0185(17) -0.0075(16)
C6 0.0461(17) 0.0474(18) 0.0403(16) -0.0049(13) 0.0209(14) -0.0053(13)
C7 0.0323(15) 0.0529(18) 0.0342(15) -0.0043(13) 0.0104(12) -0.0050(13)
C8 0.0332(14) 0.0497(17) 0.0346(14) -0.0028(12) 0.0170(12) -0.0041(12)
C9 0.0410(17) 0.0463(17) 0.0391(16) -0.0010(12) 0.0092(14) -0.0061(13)
C10 0.057(2) 0.058(2) 0.056(2) -0.0087(16) 0.0186(17) -0.0044(16)
C11 0.081(3) 0.053(2) 0.073(3) -0.0161(19) 0.018(2) -0.003(2)
C12 0.079(3) 0.050(2) 0.078(3) -0.005(2) 0.008(2) -0.018(2)
C13 0.049(2) 0.061(2) 0.073(2) 0.0084(19) 0.0099(18) -0.0167(17)
C14 0.0411(17) 0.0506(18) 0.0425(17) 0.0065(14) 0.0049(14) -0.0078(14)
C15 0.0302(15) 0.061(2) 0.0451(17) 0.0100(14) 0.0079(13) -0.0071(14)
C16 0.0399(18) 0.100(3) 0.052(2) 0.007(2) 0.0193(16) 0.0024(19)
C17 0.0393(18) 0.070(2) 0.0497(19) -0.0035(16) 0.0104(15) 0.0074(16)
C18 0.0334(15) 0.0514(18) 0.0398(16) 0.0023(13) 0.0104(13) -0.0042(13)
C19 0.0384(16) 0.0491(16) 0.0368(15) -0.0041(13) 0.0151(13) -0.0046(13)
C20 0.0445(19) 0.063(2) 0.0500(19) -0.0041(15) 0.0195(16) 0.0027(15)
C21 0.067(3) 0.079(3) 0.084(3) -0.001(2) 0.024(2) 0.025(2)
C22 0.098(6) 0.061(6) 0.163(8) 0.047(5) 0.060(6) 0.032(4)
C23 0.121(7) 0.094(6) 0.115(7) 0.050(6) 0.078(6) 0.013(5)
C22' 0.099(8) 0.064(10) 0.171(11) 0.051(9) 0.029(9) 0.026(8)
C23' 0.143(8) 0.045(6) 0.147(10) 0.047(7) 0.092(8) 0.008(7)
C24 0.062(2) 0.076(3) 0.052(2) 0.0140(18) 0.0265(18) -0.0022(19)
I1 0.04261(15) 0.06908(18) 0.04840(16) -0.01848(10) 0.00913(11) -0.00558(9)
N1 0.0348(13) 0.0435(13) 0.0395(13) -0.0034(10) 0.0126(11) -0.0056(10)
N2 0.0308(12) 0.0577(16) 0.0464(14) 0.0032(12) 0.0124(11) -0.0014(11)
N3 0.0378(15) 0.082(2) 0.0529(17) 0.0140(15) 0.0157(13) -0.0058(14)

_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 C2 1.363(5) . ?
C1 C6 1.378(4) . ?
C1 C18 1.473(5) . ?
C2 C3 1.362(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(4) . ?
C7 C8 1.337(4) . ?
C7 I1 2.075(3) . ?
C8 N1 1.388(4) . ?
C8 C19 1.462(4) . ?
C9 C10 1.363(5) . ?
C9 C14 1.383(5) . ?
C9 N1 1.425(4) . ?
C10 C11 1.362(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.435(5) . ?
C15 N3 1.304(4) . ?
C15 N2 1.347(4) . ?
C16 N3 1.347(5) . ?
C16 C17 1.349(5) . ?
C16 H16 0.9300 . ?
C17 N2 1.345(4) . ?
C17 H17 0.9300 . ?
C18 N1 1.425(4) . ?
C18 N2 1.476(4) . ?
C18 H18 0.9800 . ?
C19 C20 1.319(5) . ?
C19 C24 1.477(4) . ?
C20 C21 1.467(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.4500(10) . ?
C21 C22' 1.4502(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.4502(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.4512(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22' C23' 1.4501(11) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' C24 1.4503(11) . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 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
C2 C1 C6 120.8(3) . . ?
C2 C1 C18 119.8(3) . . ?
C6 C1 C18 119.5(3) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C7 117.8(3) . . ?
C5 C6 C7 124.6(3) . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 I1 118.5(2) . . ?
C6 C7 I1 119.5(2) . . ?
C7 C8 N1 119.5(3) . . ?
C7 C8 C19 122.8(3) . . ?
N1 C8 C19 117.7(3) . . ?
C10 C9 C14 120.6(3) . . ?
C10 C9 N1 121.8(3) . . ?
C14 C9 N1 117.6(3) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 118.8(4) . . ?
C13 C14 C15 123.1(3) . . ?
C9 C14 C15 118.1(3) . . ?
N3 C15 N2 111.4(3) . . ?
N3 C15 C14 129.8(3) . . ?
N2 C15 C14 118.7(3) . . ?
N3 C16 C17 112.3(3) . . ?
N3 C16 H16 123.8 . . ?
C17 C16 H16 123.8 . . ?
N2 C17 C16 104.1(3) . . ?
N2 C17 H17 127.9 . . ?
C16 C17 H17 127.9 . . ?
N1 C18 C1 113.6(2) . . ?
N1 C18 N2 107.2(2) . . ?
C1 C18 N2 112.3(3) . . ?
N1 C18 H18 107.9 . . ?
C1 C18 H18 107.9 . . ?
N2 C18 H18 107.9 . . ?
C20 C19 C8 120.1(3) . . ?
C20 C19 C24 121.9(3) . . ?
C8 C19 C24 117.9(3) . . ?
C19 C20 C21 123.8(4) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C22 C21 C22' 20.2(12) . . ?
C22 C21 C20 114.3(6) . . ?
C22' C21 C20 107.1(10) . . ?
C22 C21 H21A 108.7 . . ?
C22' C21 H21A 128.1 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C22' C21 H21B 94.8 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 107.8(8) . . ?
C23 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C22 C23 C24 120.6(9) . . ?
C22 C23 H23A 107.2 . . ?
C24 C23 H23A 107.2 . . ?
C22 C23 H23B 107.2 . . ?
C24 C23 H23B 107.2 . . ?
H23A C23 H23B 106.8 . . ?
C21 C22' C23' 130.6(15) . . ?
C21 C22' H22C 104.6 . . ?
C23' C22' H22C 104.6 . . ?
C21 C22' H22D 104.6 . . ?
C23' C22' H22D 104.6 . . ?
H22C C22' H22D 105.7 . . ?
C24 C23' C22' 103.7(16) . . ?
C24 C23' H23C 111.0 . . ?
C22' C23' H23C 111.0 . . ?
C24 C23' H23D 111.0 . . ?
C22' C23' H23D 111.0 . . ?
H23C C23' H23D 109.0 . . ?
C23' C24 C19 119.3(8) . . ?
C23' C24 C23 27.8(8) . . ?
C19 C24 C23 109.3(6) . . ?
C23' C24 H24A 82.0 . . ?
C19 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C23' C24 H24B 122.5 . . ?
C19 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C8 N1 C9 120.5(2) . . ?
C8 N1 C18 118.7(2) . . ?
C9 N1 C18 112.2(2) . . ?
C17 N2 C15 108.0(3) . . ?
C17 N2 C18 132.9(3) . . ?
C15 N2 C18 118.7(3) . . ?
C15 N3 C16 104.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.7(6) . . . . ?
C18 C1 C2 C3 176.0(3) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C2 C1 C6 C5 3.6(5) . . . . ?
C18 C1 C6 C5 -176.1(3) . . . . ?
C2 C1 C6 C7 -174.5(3) . . . . ?
C18 C1 C6 C7 5.8(4) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C1 C6 C7 C8 8.3(4) . . . . ?
C5 C6 C7 C8 -169.7(3) . . . . ?
C1 C6 C7 I1 -174.8(2) . . . . ?
C5 C6 C7 I1 7.3(4) . . . . ?
C6 C7 C8 N1 0.5(4) . . . . ?
I1 C7 C8 N1 -176.5(2) . . . . ?
C6 C7 C8 C19 -179.0(3) . . . . ?
I1 C7 C8 C19 4.0(4) . . . . ?
C14 C9 C10 C11 -0.8(5) . . . . ?
N1 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -1.9(6) . . . . ?
C12 C13 C14 C9 1.2(5) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C10 C9 C14 C13 0.1(5) . . . . ?
N1 C9 C14 C13 -179.8(3) . . . . ?
C10 C9 C14 C15 -179.9(3) . . . . ?
N1 C9 C14 C15 0.1(4) . . . . ?
C13 C14 C15 N3 16.9(5) . . . . ?
C9 C14 C15 N3 -163.0(3) . . . . ?
C13 C14 C15 N2 -163.2(3) . . . . ?
C9 C14 C15 N2 16.9(4) . . . . ?
N3 C16 C17 N2 0.3(4) . . . . ?
C2 C1 C18 N1 153.6(3) . . . . ?
C6 C1 C18 N1 -26.7(4) . . . . ?
C2 C1 C18 N2 -84.7(4) . . . . ?
C6 C1 C18 N2 95.0(3) . . . . ?
C7 C8 C19 C20 -78.3(4) . . . . ?
N1 C8 C19 C20 102.2(4) . . . . ?
C7 C8 C19 C24 98.4(4) . . . . ?
N1 C8 C19 C24 -81.1(4) . . . . ?
C8 C19 C20 C21 174.9(3) . . . . ?
C24 C19 C20 C21 -1.7(6) . . . . ?
C19 C20 C21 C22 18.3(8) . . . . ?
C19 C20 C21 C22' -1.9(12) . . . . ?
C22' C21 C22 C23 32(3) . . . . ?
C20 C21 C22 C23 -41.4(14) . . . . ?
C21 C22 C23 C24 57(2) . . . . ?
C22 C21 C22' C23' -85(4) . . . . ?
C20 C21 C22' C23' 29(4) . . . . ?
C21 C22' C23' C24 -45(4) . . . . ?
C22' C23' C24 C19 34(3) . . . . ?
C22' C23' C24 C23 -40.9(13) . . . . ?
C20 C19 C24 C23' -17.5(14) . . . . ?
C8 C19 C24 C23' 165.8(13) . . . . ?
C20 C19 C24 C23 11.1(7) . . . . ?
C8 C19 C24 C23 -165.6(6) . . . . ?
C22 C23 C24 C23' 76(2) . . . . ?
C22 C23 C24 C19 -40.6(15) . . . . ?
C7 C8 N1 C9 -169.1(3) . . . . ?
C19 C8 N1 C9 10.5(4) . . . . ?
C7 C8 N1 C18 -23.6(4) . . . . ?
C19 C8 N1 C18 155.9(3) . . . . ?
C10 C9 N1 C8 -72.3(4) . . . . ?
C14 C9 N1 C8 107.6(3) . . . . ?
C10 C9 N1 C18 140.2(3) . . . . ?
C14 C9 N1 C18 -39.9(4) . . . . ?
C1 C18 N1 C8 35.8(4) . . . . ?
N2 C18 N1 C8 -88.8(3) . . . . ?
C1 C18 N1 C9 -176.1(3) . . . . ?
N2 C18 N1 C9 59.4(3) . . . . ?
C16 C17 N2 C15 -0.1(4) . . . . ?
C16 C17 N2 C18 172.2(3) . . . . ?
N3 C15 N2 C17 -0.1(4) . . . . ?
C14 C15 N2 C17 179.9(3) . . . . ?
N3 C15 N2 C18 -173.7(3) . . . . ?
C14 C15 N2 C18 6.3(4) . . . . ?
N1 C18 N2 C17 144.6(3) . . . . ?
C1 C18 N2 C17 19.3(5) . . . . ?
N1 C18 N2 C15 -43.8(3) . . . . ?
C1 C18 N2 C15 -169.1(3) . . . . ?
N2 C15 N3 C16 0.3(4) . . . . ?
C14 C15 N3 C16 -179.7(3) . . . . ?
C17 C16 N3 C15 -0.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070


_database_code_depnum_ccdc_archive 'CCDC 928900'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ao54m
#TrackingRef '18539_web_deposit_cif_file_0_B.Sridhar_1363237032.ao54mf.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
13-iodo-8-methyl-phenyl-5-(phenylamino)-4bH-isoquinolino[2,1-a]quinazolin-6(5H)
-one ethyl acetate solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H22 I N3 O), C4 H8 O2 '
_chemical_formula_sum            'C62 H52 I2 N6 O4'
_chemical_formula_weight         1198.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.303(4)
_cell_length_b                   14.085(5)
_cell_length_c                   15.615(5)
_cell_angle_alpha                78.968(6)
_cell_angle_beta                 71.429(6)
_cell_angle_gamma                88.226(6)
_cell_volume                     2720.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3621
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      19.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26527
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9566
_reflns_number_gt                5296
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_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^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9566
_refine_ls_number_parameters     677
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.005
_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
C1A C 0.7695(4) 0.0379(4) 0.4769(4) 0.0435(14) Uani 1 1 d . . .
H1A H 0.7811 -0.0172 0.4452 0.052 Uiso 1 1 calc R . .
C2A C 0.8046(4) 0.1270(4) 0.4047(4) 0.0440(14) Uani 1 1 d . . .
C3A C 0.7845(5) 0.1333(5) 0.3218(4) 0.0567(16) Uani 1 1 d . . .
H3A H 0.7528 0.0809 0.3109 0.068 Uiso 1 1 calc R . .
C4A C 0.8107(5) 0.2154(5) 0.2564(5) 0.0659(18) Uani 1 1 d . . .
H4A H 0.7975 0.2189 0.2009 0.079 Uiso 1 1 calc R . .
C5A C 0.8571(5) 0.2935(5) 0.2728(5) 0.0690(19) Uani 1 1 d . . .
H5A H 0.8746 0.3499 0.2283 0.083 Uiso 1 1 calc R . .
C6A C 0.8777(5) 0.2882(5) 0.3559(4) 0.0586(17) Uani 1 1 d . . .
H6A H 0.9095 0.3410 0.3661 0.070 Uiso 1 1 calc R . .
C7A C 0.8510(4) 0.2049(4) 0.4231(4) 0.0464(14) Uani 1 1 d . . .
C8A C 0.8724(4) 0.1909(4) 0.5103(4) 0.0488(15) Uani 1 1 d . . .
C9A C 0.8632(4) 0.1033(4) 0.5665(4) 0.0431(14) Uani 1 1 d . . .
C10A C 0.8026(4) -0.0677(4) 0.6024(4) 0.0441(14) Uani 1 1 d . . .
C11A C 0.8768(5) -0.1228(4) 0.6350(4) 0.0535(16) Uani 1 1 d . . .
H11A H 0.9475 -0.1018 0.6147 0.064 Uiso 1 1 calc R . .
C12A C 0.8450(6) -0.2073(5) 0.6965(4) 0.0604(17) Uani 1 1 d . . .
H12A H 0.8949 -0.2435 0.7177 0.072 Uiso 1 1 calc R . .
C13A C 0.7402(5) -0.2408(4) 0.7282(4) 0.0559(16) Uani 1 1 d . . .
C14A C 0.6692(5) -0.1877(4) 0.6937(4) 0.0526(15) Uani 1 1 d . . .
H14A H 0.5989 -0.2101 0.7132 0.063 Uiso 1 1 calc R . .
C15A C 0.6988(4) -0.1006(4) 0.6300(4) 0.0424(13) Uani 1 1 d . . .
C16A C 0.6154(5) -0.0429(4) 0.6020(4) 0.0461(14) Uani 1 1 d . . .
C17A C 0.5772(4) 0.1874(5) 0.5114(5) 0.0557(16) Uani 1 1 d . . .
C18A C 0.5406(5) 0.2541(5) 0.4527(6) 0.083(2) Uani 1 1 d . . .
H18A H 0.5205 0.2352 0.4064 0.099 Uiso 1 1 calc R . .
C19A C 0.5340(7) 0.3501(7) 0.4632(9) 0.113(3) Uani 1 1 d . . .
H19A H 0.5100 0.3958 0.4233 0.136 Uiso 1 1 calc R . .
C20A C 0.5622(7) 0.3780(7) 0.5313(9) 0.114(4) Uani 1 1 d . . .
H20A H 0.5564 0.4422 0.5383 0.137 Uiso 1 1 calc R . .
C21A C 0.5989(6) 0.3122(6) 0.5891(6) 0.085(2) Uani 1 1 d . . .
H21A H 0.6189 0.3313 0.6353 0.103 Uiso 1 1 calc R . .
C22A C 0.6062(5) 0.2161(5) 0.5790(5) 0.0664(19) Uani 1 1 d . . .
H22A H 0.6312 0.1709 0.6186 0.080 Uiso 1 1 calc R . .
C23A C 0.8895(4) 0.0864(4) 0.6533(4) 0.0435(14) Uani 1 1 d . . .
C24A C 0.9946(5) 0.0818(4) 0.6498(4) 0.0583(17) Uani 1 1 d . . .
H24A H 1.0482 0.0944 0.5934 0.070 Uiso 1 1 calc R . .
C25A C 1.0199(6) 0.0584(5) 0.7300(5) 0.0682(19) Uani 1 1 d . . .
H25A H 1.0907 0.0541 0.7273 0.082 Uiso 1 1 calc R . .
C26A C 0.9423(7) 0.0417(5) 0.8129(5) 0.079(2) Uani 1 1 d . . .
H26A H 0.9601 0.0258 0.8668 0.094 Uiso 1 1 calc R . .
C27A C 0.8386(7) 0.0480(5) 0.8171(4) 0.076(2) Uani 1 1 d . . .
H27A H 0.7859 0.0375 0.8741 0.091 Uiso 1 1 calc R . .
C28A C 0.8111(5) 0.0698(5) 0.7381(4) 0.0609(17) Uani 1 1 d . . .
H28A H 0.7400 0.0734 0.7416 0.073 Uiso 1 1 calc R . .
C29A C 0.7077(6) -0.3339(5) 0.7969(5) 0.084(2) Uani 1 1 d . . .
H29A H 0.6324 -0.3358 0.8268 0.126 Uiso 1 1 calc R . .
H29B H 0.7434 -0.3378 0.8420 0.126 Uiso 1 1 calc R . .
H29C H 0.7265 -0.3876 0.7658 0.126 Uiso 1 1 calc R . .
N1A N 0.6537(3) 0.0344(3) 0.5327(3) 0.0466(12) Uani 1 1 d . . .
N2A N 0.8313(3) 0.0225(3) 0.5398(3) 0.0420(11) Uani 1 1 d . . .
N3A N 0.5826(4) 0.0914(4) 0.4999(4) 0.0566(14) Uani 1 1 d . . .
H1N H 0.574(4) 0.077(4) 0.452(4) 0.047(19) Uiso 1 1 d . . .
O1A O 0.5205(3) -0.0616(3) 0.6408(3) 0.0646(12) Uani 1 1 d . . .
I1A I 0.92372(5) 0.31048(3) 0.54941(4) 0.0857(2) Uani 1 1 d . . .
C1B C 0.3581(5) 0.2353(4) 0.7775(4) 0.0544(16) Uani 1 1 d . . .
H1B H 0.4237 0.2662 0.7324 0.065 Uiso 1 1 calc R . .
C2B C 0.3775(5) 0.2042(4) 0.8682(5) 0.0585(17) Uani 1 1 d . . .
C3B C 0.4757(6) 0.1698(5) 0.8695(6) 0.076(2) Uani 1 1 d . . .
H3B H 0.5301 0.1699 0.8145 0.091 Uiso 1 1 calc R . .
C4B C 0.4929(7) 0.1352(6) 0.9523(7) 0.088(2) Uani 1 1 d . . .
H4B H 0.5586 0.1113 0.9531 0.105 Uiso 1 1 calc R . .
C5B C 0.4143(7) 0.1362(6) 1.0324(6) 0.091(2) Uani 1 1 d . . .
H5B H 0.4257 0.1120 1.0882 0.109 Uiso 1 1 calc R . .
C6B C 0.3175(6) 0.1728(5) 1.0313(5) 0.072(2) Uani 1 1 d . . .
H6B H 0.2649 0.1747 1.0870 0.087 Uiso 1 1 calc R . .
C7B C 0.2961(5) 0.2072(4) 0.9497(4) 0.0572(16) Uani 1 1 d . . .
C8B C 0.1981(5) 0.2496(4) 0.9426(4) 0.0549(16) Uani 1 1 d . . .
C9B C 0.1869(5) 0.2946(4) 0.8627(4) 0.0504(15) Uani 1 1 d . . .
C10B C 0.2625(4) 0.3368(4) 0.6930(4) 0.0511(15) Uani 1 1 d . . .
C11B C 0.2384(5) 0.4308(4) 0.6624(4) 0.0587(17) Uani 1 1 d . . .
H11B H 0.2309 0.4765 0.6997 0.070 Uiso 1 1 calc R . .
C12B C 0.2257(5) 0.4570(5) 0.5780(5) 0.0673(19) Uani 1 1 d . . .
H12B H 0.2082 0.5203 0.5593 0.081 Uiso 1 1 calc R . .
C13B C 0.2379(5) 0.3926(5) 0.5193(5) 0.0650(18) Uani 1 1 d . . .
C14B C 0.2615(5) 0.2996(5) 0.5490(4) 0.0591(17) Uani 1 1 d . . .
H14B H 0.2688 0.2548 0.5109 0.071 Uiso 1 1 calc R . .
C15B C 0.2751(5) 0.2699(4) 0.6354(4) 0.0506(15) Uani 1 1 d . . .
C16B C 0.3032(4) 0.1682(5) 0.6642(4) 0.0519(15) Uani 1 1 d . . .
C17B C 0.3174(5) -0.0098(5) 0.8314(4) 0.0558(16) Uani 1 1 d . . .
C18B C 0.3667(6) -0.0955(5) 0.8513(5) 0.0712(19) Uani 1 1 d . . .
H18B H 0.4368 -0.1034 0.8174 0.085 Uiso 1 1 calc R . .
C19B C 0.3122(8) -0.1686(6) 0.9208(6) 0.091(2) Uani 1 1 d . . .
H19B H 0.3461 -0.2253 0.9351 0.109 Uiso 1 1 calc R . .
C20B C 0.2079(9) -0.1585(7) 0.9691(5) 0.096(3) Uani 1 1 d . . .
H20B H 0.1703 -0.2084 1.0154 0.115 Uiso 1 1 calc R . .
C21B C 0.1595(7) -0.0733(7) 0.9484(5) 0.086(2) Uani 1 1 d . . .
H21B H 0.0885 -0.0665 0.9806 0.103 Uiso 1 1 calc R . .
C22B C 0.2135(5) 0.0014(5) 0.8815(4) 0.0618(17) Uani 1 1 d . . .
H22B H 0.1804 0.0593 0.8699 0.074 Uiso 1 1 calc R . .
C23B C 0.0865(5) 0.3399(4) 0.8530(4) 0.0536(16) Uani 1 1 d . . .
C24B C 0.0554(6) 0.4273(5) 0.8808(5) 0.073(2) Uani 1 1 d . . .
H24B H 0.0950 0.4575 0.9081 0.088 Uiso 1 1 calc R . .
C25B C -0.0343(8) 0.4682(6) 0.8672(7) 0.103(3) Uani 1 1 d . . .
H25B H -0.0553 0.5269 0.8853 0.123 Uiso 1 1 calc R . .
C26B C -0.0930(8) 0.4254(9) 0.8283(7) 0.113(3) Uani 1 1 d . . .
H26B H -0.1537 0.4546 0.8198 0.136 Uiso 1 1 calc R . .
C27B C -0.0641(7) 0.3399(8) 0.8013(6) 0.092(3) Uani 1 1 d . . .
H27B H -0.1048 0.3104 0.7745 0.111 Uiso 1 1 calc R . .
C28B C 0.0260(5) 0.2970(5) 0.8138(5) 0.0666(18) Uani 1 1 d . . .
H28B H 0.0459 0.2384 0.7953 0.080 Uiso 1 1 calc R . .
C29B C 0.2258(7) 0.4246(5) 0.4255(5) 0.090(2) Uani 1 1 d . . .
H29D H 0.2940 0.4444 0.3811 0.136 Uiso 1 1 calc R . .
H29E H 0.1791 0.4780 0.4267 0.136 Uiso 1 1 calc R . .
H29F H 0.1967 0.3719 0.4091 0.136 Uiso 1 1 calc R . .
N1B N 0.3290(4) 0.1504(3) 0.7425(3) 0.0501(12) Uani 1 1 d . . .
N2B N 0.2743(4) 0.3040(3) 0.7812(3) 0.0503(12) Uani 1 1 d . . .
N3B N 0.3786(4) 0.0643(4) 0.7629(4) 0.0555(14) Uani 1 1 d . . .
H2N H 0.416(4) 0.050(4) 0.714(4) 0.037(16) Uiso 1 1 d . . .
O1B O 0.3019(3) 0.1056(3) 0.6207(3) 0.0655(12) Uani 1 1 d . . .
I1B I 0.06809(4) 0.23803(4) 1.06391(3) 0.0788(2) Uani 1 1 d . . .
C30 C 0.4068(11) 0.5822(10) 0.2029(12) 0.220(6) Uani 1 1 d DU . .
H30A H 0.4562 0.5601 0.2352 0.330 Uiso 1 1 calc RD . .
H30B H 0.3472 0.5374 0.2235 0.330 Uiso 1 1 calc R . .
H30C H 0.3828 0.6448 0.2149 0.330 Uiso 1 1 calc R . .
C31 C 0.4609(16) 0.5892(16) 0.1002(13) 0.304(11) Uani 1 1 d DU . .
C32 C 0.5695(13) 0.4781(12) 0.2041(11) 0.300(10) Uani 1 1 d DU . .
H32A H 0.5212 0.4260 0.2443 0.360 Uiso 1 1 calc R . .
H32B H 0.5859 0.5217 0.2393 0.360 Uiso 1 1 calc RD . .
C33 C 0.6669(15) 0.4433(16) 0.1374(15) 0.325(11) Uani 1 1 d DU . .
H33A H 0.6466 0.3916 0.1135 0.488 Uiso 1 1 calc R . .
H33B H 0.7169 0.4205 0.1688 0.488 Uiso 1 1 calc R . .
H33C H 0.6988 0.4959 0.0875 0.488 Uiso 1 1 calc R . .
O2 O 0.3879(15) 0.615(2) 0.0727(16) 0.465(13) Uani 1 1 d DU . .
O3 O 0.5353(8) 0.5272(7) 0.1275(7) 0.184(3) Uani 1 1 d DU . .

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
C1A 0.047(3) 0.045(4) 0.044(3) -0.014(3) -0.021(3) 0.009(3)
C2A 0.042(3) 0.047(4) 0.045(3) -0.013(3) -0.016(3) 0.012(3)
C3A 0.069(4) 0.056(4) 0.051(4) -0.013(3) -0.025(3) 0.008(3)
C4A 0.081(5) 0.069(5) 0.048(4) -0.010(4) -0.021(4) 0.011(4)
C5A 0.068(5) 0.071(5) 0.053(4) -0.001(4) -0.007(4) 0.012(4)
C6A 0.054(4) 0.060(4) 0.061(4) -0.009(4) -0.019(3) -0.002(3)
C7A 0.044(3) 0.042(4) 0.049(4) -0.006(3) -0.011(3) 0.003(3)
C8A 0.046(4) 0.052(4) 0.053(4) -0.020(3) -0.017(3) -0.001(3)
C9A 0.038(3) 0.047(4) 0.048(4) -0.016(3) -0.016(3) 0.009(3)
C10A 0.052(4) 0.046(4) 0.040(3) -0.013(3) -0.021(3) 0.010(3)
C11A 0.054(4) 0.063(4) 0.052(4) -0.022(3) -0.023(3) 0.016(3)
C12A 0.075(5) 0.053(4) 0.059(4) -0.008(3) -0.033(4) 0.025(4)
C13A 0.068(5) 0.048(4) 0.056(4) -0.017(3) -0.023(3) 0.015(3)
C14A 0.055(4) 0.050(4) 0.053(4) -0.009(3) -0.019(3) 0.003(3)
C15A 0.050(4) 0.034(3) 0.048(3) -0.013(3) -0.019(3) 0.006(3)
C16A 0.044(4) 0.046(4) 0.052(4) -0.016(3) -0.018(3) 0.008(3)
C17A 0.037(4) 0.053(4) 0.072(5) -0.006(4) -0.013(3) 0.004(3)
C18A 0.065(5) 0.058(5) 0.123(7) 0.003(5) -0.038(5) 0.005(4)
C19A 0.096(7) 0.059(6) 0.176(11) 0.008(6) -0.049(7) 0.014(5)
C20A 0.084(7) 0.053(6) 0.183(12) -0.023(7) -0.011(7) 0.004(5)
C21A 0.062(5) 0.070(6) 0.105(7) -0.033(5) 0.010(4) 0.001(4)
C22A 0.054(4) 0.055(5) 0.076(5) -0.019(4) 0.003(4) 0.009(3)
C23A 0.050(4) 0.048(4) 0.040(3) -0.015(3) -0.020(3) 0.006(3)
C24A 0.062(4) 0.069(5) 0.052(4) -0.023(3) -0.024(3) 0.013(3)
C25A 0.068(5) 0.085(5) 0.070(5) -0.033(4) -0.039(4) 0.019(4)
C26A 0.104(7) 0.085(6) 0.069(5) -0.023(4) -0.056(5) 0.018(5)
C27A 0.097(6) 0.090(6) 0.034(4) -0.011(4) -0.011(4) -0.011(4)
C28A 0.054(4) 0.075(5) 0.052(4) -0.016(3) -0.013(3) -0.002(3)
C29A 0.114(6) 0.058(5) 0.076(5) 0.007(4) -0.038(5) 0.007(4)
N1A 0.041(3) 0.049(3) 0.055(3) -0.013(3) -0.023(2) 0.010(2)
N2A 0.045(3) 0.045(3) 0.044(3) -0.013(2) -0.022(2) 0.007(2)
N3A 0.057(3) 0.047(3) 0.075(4) -0.011(3) -0.034(3) 0.011(3)
O1A 0.049(3) 0.060(3) 0.080(3) -0.008(2) -0.017(2) 0.005(2)
I1A 0.1223(5) 0.0597(3) 0.0941(4) -0.0172(3) -0.0582(3) -0.0106(3)
C1B 0.050(4) 0.053(4) 0.056(4) -0.016(3) -0.009(3) -0.004(3)
C2B 0.063(4) 0.051(4) 0.072(5) -0.021(3) -0.030(4) -0.001(3)
C3B 0.067(5) 0.083(5) 0.085(6) -0.027(4) -0.029(4) 0.005(4)
C4B 0.086(6) 0.096(6) 0.103(7) -0.032(5) -0.054(6) 0.016(5)
C5B 0.102(7) 0.101(7) 0.084(6) -0.008(5) -0.054(6) 0.000(5)
C6B 0.084(5) 0.079(5) 0.057(5) -0.010(4) -0.028(4) -0.001(4)
C7B 0.068(4) 0.054(4) 0.055(4) -0.020(3) -0.023(4) -0.002(3)
C8B 0.062(4) 0.053(4) 0.053(4) -0.022(3) -0.015(3) 0.000(3)
C9B 0.054(4) 0.047(4) 0.051(4) -0.023(3) -0.010(3) -0.003(3)
C10B 0.053(4) 0.046(4) 0.047(4) -0.008(3) -0.008(3) 0.000(3)
C11B 0.076(5) 0.046(4) 0.052(4) -0.014(3) -0.013(3) 0.002(3)
C12B 0.083(5) 0.051(4) 0.061(5) -0.003(4) -0.018(4) 0.003(4)
C13B 0.072(5) 0.060(5) 0.059(4) -0.013(4) -0.013(4) 0.005(4)
C14B 0.064(4) 0.061(5) 0.052(4) -0.021(3) -0.012(3) -0.001(3)
C15B 0.057(4) 0.045(4) 0.049(4) -0.014(3) -0.011(3) -0.004(3)
C16B 0.045(4) 0.055(4) 0.053(4) -0.013(3) -0.010(3) -0.009(3)
C17B 0.065(4) 0.058(4) 0.050(4) -0.014(3) -0.024(3) -0.002(4)
C18B 0.080(5) 0.073(5) 0.067(5) -0.008(4) -0.037(4) 0.017(4)
C19B 0.120(8) 0.078(6) 0.086(6) -0.004(5) -0.056(6) 0.006(6)
C20B 0.132(9) 0.100(8) 0.055(5) 0.006(5) -0.037(6) -0.045(7)
C21B 0.087(6) 0.114(7) 0.053(5) -0.025(5) -0.011(4) -0.017(6)
C22B 0.061(4) 0.068(5) 0.057(4) -0.020(4) -0.015(4) -0.004(4)
C23B 0.059(4) 0.046(4) 0.045(4) -0.006(3) -0.002(3) -0.002(3)
C24B 0.077(5) 0.057(5) 0.079(5) -0.026(4) -0.008(4) 0.011(4)
C25B 0.089(7) 0.073(6) 0.121(8) -0.017(5) -0.001(6) 0.033(5)
C26B 0.084(7) 0.108(9) 0.128(9) 0.013(7) -0.029(6) 0.027(6)
C27B 0.072(6) 0.116(8) 0.084(6) -0.002(5) -0.028(5) -0.006(5)
C28B 0.066(5) 0.065(5) 0.067(5) -0.016(4) -0.016(4) -0.003(4)
C29B 0.139(7) 0.071(5) 0.067(5) -0.008(4) -0.044(5) 0.017(5)
N1B 0.060(3) 0.042(3) 0.054(3) -0.017(2) -0.022(3) 0.008(2)
N2B 0.061(3) 0.045(3) 0.045(3) -0.014(2) -0.014(3) 0.007(3)
N3B 0.059(3) 0.050(4) 0.056(4) -0.016(3) -0.013(3) 0.010(3)
O1B 0.084(3) 0.050(3) 0.076(3) -0.025(2) -0.036(3) 0.002(2)
I1B 0.0787(4) 0.0939(4) 0.0538(3) -0.0106(3) -0.0089(2) -0.0022(3)
C30 0.246(10) 0.161(9) 0.242(11) -0.042(8) -0.051(8) -0.063(8)
C31 0.324(15) 0.276(14) 0.330(15) -0.103(10) -0.098(10) -0.031(10)
C32 0.323(14) 0.328(14) 0.283(13) -0.068(10) -0.134(10) -0.050(10)
C33 0.313(14) 0.351(15) 0.353(15) -0.094(10) -0.145(10) 0.005(10)
O2 0.450(16) 0.465(16) 0.480(16) -0.079(10) -0.154(10) 0.018(10)
O3 0.225(7) 0.168(7) 0.204(7) -0.023(5) -0.137(6) -0.017(6)

_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
C1A N2A 1.452(6) . ?
C1A C2A 1.491(7) . ?
C1A N1A 1.506(7) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.389(8) . ?
C2A C7A 1.395(7) . ?
C3A C4A 1.359(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.380(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.398(9) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.387(8) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.453(8) . ?
C8A C9A 1.355(8) . ?
C8A I1A 2.099(5) . ?
C9A N2A 1.405(7) . ?
C9A C23A 1.479(7) . ?
C10A C15A 1.374(7) . ?
C10A C11A 1.398(8) . ?
C10A N2A 1.426(7) . ?
C11A C12A 1.361(8) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.386(9) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.367(8) . ?
C13A C29A 1.503(9) . ?
C14A C15A 1.402(8) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.483(8) . ?
C16A O1A 1.226(6) . ?
C16A N1A 1.360(7) . ?
C17A C22A 1.362(9) . ?
C17A C18A 1.373(9) . ?
C17A N3A 1.394(8) . ?
C18A C19A 1.391(11) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.360(13) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.358(13) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.390(9) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.382(8) . ?
C23A C28A 1.384(8) . ?
C24A C25A 1.375(9) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.359(10) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.361(10) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.375(9) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
N1A N3A 1.380(6) . ?
N3A H1N 0.85(5) . ?
C1B N2B 1.447(7) . ?
C1B C2B 1.501(9) . ?
C1B N1B 1.514(7) . ?
C1B H1B 0.9800 . ?
C2B C3B 1.384(9) . ?
C2B C7B 1.392(8) . ?
C3B C4B 1.379(10) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.353(10) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.376(10) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.388(9) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.444(9) . ?
C8B C9B 1.338(8) . ?
C8B I1B 2.102(6) . ?
C9B N2B 1.412(7) . ?
C9B C23B 1.501(8) . ?
C10B C11B 1.383(8) . ?
C10B C15B 1.394(8) . ?
C10B N2B 1.423(7) . ?
C11B C12B 1.363(8) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.380(9) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.364(9) . ?
C13B C29B 1.505(9) . ?
C14B C15B 1.401(8) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.490(8) . ?
C16B O1B 1.216(7) . ?
C16B N1B 1.349(7) . ?
C17B C22B 1.376(8) . ?
C17B C18B 1.385(8) . ?
C17B N3B 1.402(8) . ?
C18B C19B 1.372(10) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.370(11) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.377(11) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.364(10) . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C23B C28B 1.369(9) . ?
C23B C24B 1.390(8) . ?
C24B C25B 1.369(11) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.347(13) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.355(12) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.377(10) . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
N1B N3B 1.395(7) . ?
N3B H2N 0.82(5) . ?
C30 C31 1.519(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O2 1.203(10) . ?
C31 O3 1.414(10) . ?
C32 O3 1.457(10) . ?
C32 C33 1.517(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A C1A C2A 112.6(4) . . ?
N2A C1A N1A 108.4(4) . . ?
C2A C1A N1A 114.2(4) . . ?
N2A C1A H1A 107.1 . . ?
C2A C1A H1A 107.1 . . ?
N1A C1A H1A 107.1 . . ?
C3A C2A C7A 120.8(6) . . ?
C3A C2A C1A 119.2(5) . . ?
C7A C2A C1A 119.8(5) . . ?
C4A C3A C2A 120.7(6) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 119.7(6) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A C6A 120.3(7) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C7A C6A C5A 120.4(6) . . ?
C7A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C6A C7A C2A 118.1(6) . . ?
C6A C7A C8A 124.7(6) . . ?
C2A C7A C8A 117.2(5) . . ?
C9A C8A C7A 122.7(5) . . ?
C9A C8A I1A 118.4(4) . . ?
C7A C8A I1A 118.9(4) . . ?
C8A C9A N2A 118.7(5) . . ?
C8A C9A C23A 123.7(5) . . ?
N2A C9A C23A 117.5(5) . . ?
C15A C10A C11A 120.0(6) . . ?
C15A C10A N2A 118.1(5) . . ?
C11A C10A N2A 121.9(5) . . ?
C12A C11A C10A 119.7(6) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 121.7(6) . . ?
C11A C12A H12A 119.2 . . ?
C13A C12A H12A 119.2 . . ?
C14A C13A C12A 118.0(6) . . ?
C14A C13A C29A 121.7(6) . . ?
C12A C13A C29A 120.3(6) . . ?
C13A C14A C15A 122.0(6) . . ?
C13A C14A H14A 119.0 . . ?
C15A C14A H14A 119.0 . . ?
C10A C15A C14A 118.5(5) . . ?
C10A C15A C16A 122.5(5) . . ?
C14A C15A C16A 118.8(5) . . ?
O1A C16A N1A 123.3(5) . . ?
O1A C16A C15A 122.6(6) . . ?
N1A C16A C15A 114.0(5) . . ?
C22A C17A C18A 119.8(7) . . ?
C22A C17A N3A 122.0(6) . . ?
C18A C17A N3A 118.2(7) . . ?
C17A C18A C19A 119.2(9) . . ?
C17A C18A H18A 120.4 . . ?
C19A C18A H18A 120.4 . . ?
C20A C19A C18A 120.7(9) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C21A C20A C19A 120.2(9) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C20A C21A C22A 119.6(9) . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A H21A 120.2 . . ?
C17A C22A C21A 120.6(8) . . ?
C17A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C24A C23A C28A 119.1(5) . . ?
C24A C23A C9A 119.4(5) . . ?
C28A C23A C9A 121.4(5) . . ?
C25A C24A C23A 119.9(6) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26A C25A C24A 120.6(7) . . ?
C26A C25A H25A 119.7 . . ?
C24A C25A H25A 119.7 . . ?
C25A C26A C27A 119.9(7) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C28A 120.7(7) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A H27A 119.6 . . ?
C27A C28A C23A 119.7(6) . . ?
C27A C28A H28A 120.2 . . ?
C23A C28A H28A 120.2 . . ?
C13A C29A H29A 109.5 . . ?
C13A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C13A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C16A N1A N3A 118.6(5) . . ?
C16A N1A C1A 118.2(4) . . ?
N3A N1A C1A 120.7(5) . . ?
C9A N2A C10A 121.2(4) . . ?
C9A N2A C1A 118.6(4) . . ?
C10A N2A C1A 111.2(4) . . ?
N1A N3A C17A 117.0(5) . . ?
N1A N3A H1N 114(4) . . ?
C17A N3A H1N 120(4) . . ?
N2B C1B C2B 112.9(5) . . ?
N2B C1B N1B 107.4(5) . . ?
C2B C1B N1B 112.0(5) . . ?
N2B C1B H1B 108.1 . . ?
C2B C1B H1B 108.1 . . ?
N1B C1B H1B 108.1 . . ?
C3B C2B C7B 120.8(7) . . ?
C3B C2B C1B 119.2(6) . . ?
C7B C2B C1B 119.9(6) . . ?
C4B C3B C2B 120.1(7) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0(8) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0(8) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C7B 122.0(7) . . ?
C5B C6B H6B 119.0 . . ?
C7B C6B H6B 119.0 . . ?
C6B C7B C2B 117.0(6) . . ?
C6B C7B C8B 125.4(6) . . ?
C2B C7B C8B 117.5(6) . . ?
C9B C8B C7B 122.9(6) . . ?
C9B C8B I1B 119.3(5) . . ?
C7B C8B I1B 117.8(5) . . ?
C8B C9B N2B 119.6(6) . . ?
C8B C9B C23B 124.2(5) . . ?
N2B C9B C23B 116.1(5) . . ?
C11B C10B C15B 118.9(6) . . ?
C11B C10B N2B 123.4(5) . . ?
C15B C10B N2B 117.7(5) . . ?
C12B C11B C10B 120.4(6) . . ?
C12B C11B H11B 119.8 . . ?
C10B C11B H11B 119.8 . . ?
C11B C12B C13B 122.1(6) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?
C14B C13B C12B 117.8(6) . . ?
C14B C13B C29B 121.5(6) . . ?
C12B C13B C29B 120.6(7) . . ?
C13B C14B C15B 121.8(6) . . ?
C13B C14B H14B 119.1 . . ?
C15B C14B H14B 119.1 . . ?
C10B C15B C14B 119.0(6) . . ?
C10B C15B C16B 121.1(6) . . ?
C14B C15B C16B 119.9(5) . . ?
O1B C16B N1B 122.4(6) . . ?
O1B C16B C15B 122.3(6) . . ?
N1B C16B C15B 115.2(5) . . ?
C22B C17B C18B 119.7(7) . . ?
C22B C17B N3B 122.6(6) . . ?
C18B C17B N3B 117.6(6) . . ?
C19B C18B C17B 120.1(7) . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C20B C19B C18B 120.2(8) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C21B 119.2(8) . . ?
C19B C20B H20B 120.4 . . ?
C21B C20B H20B 120.4 . . ?
C22B C21B C20B 121.4(8) . . ?
C22B C21B H21B 119.3 . . ?
C20B C21B H21B 119.3 . . ?
C21B C22B C17B 119.4(7) . . ?
C21B C22B H22B 120.3 . . ?
C17B C22B H22B 120.3 . . ?
C28B C23B C24B 119.0(7) . . ?
C28B C23B C9B 120.2(5) . . ?
C24B C23B C9B 120.7(6) . . ?
C25B C24B C23B 118.9(8) . . ?
C25B C24B H24B 120.6 . . ?
C23B C24B H24B 120.6 . . ?
C26B C25B C24B 121.4(8) . . ?
C26B C25B H25B 119.3 . . ?
C24B C25B H25B 119.3 . . ?
C25B C26B C27B 120.4(9) . . ?
C25B C26B H26B 119.8 . . ?
C27B C26B H26B 119.8 . . ?
C26B C27B C28B 119.6(9) . . ?
C26B C27B H27B 120.2 . . ?
C28B C27B H27B 120.2 . . ?
C23B C28B C27B 120.7(7) . . ?
C23B C28B H28B 119.7 . . ?
C27B C28B H28B 119.7 . . ?
C13B C29B H29D 109.5 . . ?
C13B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C13B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C16B N1B N3B 118.4(5) . . ?
C16B N1B C1B 118.5(5) . . ?
N3B N1B C1B 115.6(5) . . ?
C9B N2B C10B 121.6(5) . . ?
C9B N2B C1B 118.4(5) . . ?
C10B N2B C1B 111.6(5) . . ?
N1B N3B C17B 117.8(5) . . ?
N1B N3B H2N 108(4) . . ?
C17B N3B H2N 118(4) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 O3 160(3) . . ?
O2 C31 C30 99.7(19) . . ?
O3 C31 C30 84.5(11) . . ?
O3 C32 C33 90.4(13) . . ?
O3 C32 H32A 113.6 . . ?
C33 C32 H32A 113.6 . . ?
O3 C32 H32B 113.6 . . ?
C33 C32 H32B 113.6 . . ?
H32A C32 H32B 110.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 O3 C32 146.3(13) . . ?

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
N2A C1A C2A C3A 155.5(5) . . . . ?
N1A C1A C2A C3A -80.2(6) . . . . ?
N2A C1A C2A C7A -28.4(7) . . . . ?
N1A C1A C2A C7A 95.8(6) . . . . ?
C7A C2A C3A C4A 0.7(9) . . . . ?
C1A C2A C3A C4A 176.7(5) . . . . ?
C2A C3A C4A C5A -0.5(9) . . . . ?
C3A C4A C5A C6A 0.4(10) . . . . ?
C4A C5A C6A C7A -0.6(9) . . . . ?
C5A C6A C7A C2A 0.7(8) . . . . ?
C5A C6A C7A C8A 177.8(5) . . . . ?
C3A C2A C7A C6A -0.8(8) . . . . ?
C1A C2A C7A C6A -176.8(5) . . . . ?
C3A C2A C7A C8A -178.1(5) . . . . ?
C1A C2A C7A C8A 6.0(7) . . . . ?
C6A C7A C8A C9A -167.5(6) . . . . ?
C2A C7A C8A C9A 9.6(8) . . . . ?
C6A C7A C8A I1A 10.7(7) . . . . ?
C2A C7A C8A I1A -172.2(4) . . . . ?
C7A C8A C9A N2A -0.3(8) . . . . ?
I1A C8A C9A N2A -178.5(3) . . . . ?
C7A C8A C9A C23A 176.9(5) . . . . ?
I1A C8A C9A C23A -1.3(7) . . . . ?
C15A C10A C11A C12A -2.2(8) . . . . ?
N2A C10A C11A C12A 178.4(5) . . . . ?
C10A C11A C12A C13A 0.0(9) . . . . ?
C11A C12A C13A C14A 1.9(9) . . . . ?
C11A C12A C13A C29A -179.3(6) . . . . ?
C12A C13A C14A C15A -1.6(9) . . . . ?
C29A C13A C14A C15A 179.6(6) . . . . ?
C11A C10A C15A C14A 2.5(8) . . . . ?
N2A C10A C15A C14A -178.1(5) . . . . ?
C11A C10A C15A C16A 176.5(5) . . . . ?
N2A C10A C15A C16A -4.1(8) . . . . ?
C13A C14A C15A C10A -0.6(8) . . . . ?
C13A C14A C15A C16A -174.8(5) . . . . ?
C10A C15A C16A O1A -164.3(5) . . . . ?
C14A C15A C16A O1A 9.7(8) . . . . ?
C10A C15A C16A N1A 12.9(8) . . . . ?
C14A C15A C16A N1A -173.1(5) . . . . ?
C22A C17A C18A C19A 0.1(10) . . . . ?
N3A C17A C18A C19A 179.6(7) . . . . ?
C17A C18A C19A C20A -0.7(13) . . . . ?
C18A C19A C20A C21A 1.0(15) . . . . ?
C19A C20A C21A C22A -0.7(13) . . . . ?
C18A C17A C22A C21A 0.2(9) . . . . ?
N3A C17A C22A C21A -179.3(6) . . . . ?
C20A C21A C22A C17A 0.1(10) . . . . ?
C8A C9A C23A C24A -77.0(7) . . . . ?
N2A C9A C23A C24A 100.3(6) . . . . ?
C8A C9A C23A C28A 106.7(7) . . . . ?
N2A C9A C23A C28A -76.1(7) . . . . ?
C28A C23A C24A C25A 1.7(9) . . . . ?
C9A C23A C24A C25A -174.8(6) . . . . ?
C23A C24A C25A C26A -1.3(10) . . . . ?
C24A C25A C26A C27A -0.1(11) . . . . ?
C25A C26A C27A C28A 1.1(11) . . . . ?
C26A C27A C28A C23A -0.6(11) . . . . ?
C24A C23A C28A C27A -0.7(9) . . . . ?
C9A C23A C28A C27A 175.7(6) . . . . ?
O1A C16A N1A N3A -4.4(8) . . . . ?
C15A C16A N1A N3A 178.4(5) . . . . ?
O1A C16A N1A C1A -166.8(5) . . . . ?
C15A C16A N1A C1A 16.0(7) . . . . ?
N2A C1A N1A C16A -51.6(6) . . . . ?
C2A C1A N1A C16A -178.0(5) . . . . ?
N2A C1A N1A N3A 146.4(5) . . . . ?
C2A C1A N1A N3A 19.9(7) . . . . ?
C8A C9A N2A C10A -169.0(5) . . . . ?
C23A C9A N2A C10A 13.6(7) . . . . ?
C8A C9A N2A C1A -24.8(7) . . . . ?
C23A C9A N2A C1A 157.9(5) . . . . ?
C15A C10A N2A C9A 113.6(5) . . . . ?
C11A C10A N2A C9A -67.0(7) . . . . ?
C15A C10A N2A C1A -33.0(6) . . . . ?
C11A C10A N2A C1A 146.4(5) . . . . ?
C2A C1A N2A C9A 38.0(6) . . . . ?
N1A C1A N2A C9A -89.4(5) . . . . ?
C2A C1A N2A C10A -174.5(4) . . . . ?
N1A C1A N2A C10A 58.2(5) . . . . ?
C16A N1A N3A C17A 116.4(6) . . . . ?
C1A N1A N3A C17A -81.6(7) . . . . ?
C22A C17A N3A N1A -24.5(9) . . . . ?
C18A C17A N3A N1A 156.0(6) . . . . ?
N2B C1B C2B C3B -156.1(6) . . . . ?
N1B C1B C2B C3B 82.5(7) . . . . ?
N2B C1B C2B C7B 26.0(8) . . . . ?
N1B C1B C2B C7B -95.4(6) . . . . ?
C7B C2B C3B C4B 1.9(10) . . . . ?
C1B C2B C3B C4B -176.0(6) . . . . ?
C2B C3B C4B C5B -0.9(12) . . . . ?
C3B C4B C5B C6B -0.9(12) . . . . ?
C4B C5B C6B C7B 1.8(12) . . . . ?
C5B C6B C7B C2B -0.8(10) . . . . ?
C5B C6B C7B C8B -177.8(6) . . . . ?
C3B C2B C7B C6B -1.1(9) . . . . ?
C1B C2B C7B C6B 176.8(6) . . . . ?
C3B C2B C7B C8B 176.2(6) . . . . ?
C1B C2B C7B C8B -5.9(8) . . . . ?
C6B C7B C8B C9B 169.8(6) . . . . ?
C2B C7B C8B C9B -7.3(9) . . . . ?
C6B C7B C8B I1B -10.9(8) . . . . ?
C2B C7B C8B I1B 172.0(4) . . . . ?
C7B C8B C9B N2B -1.7(9) . . . . ?
I1B C8B C9B N2B 179.0(4) . . . . ?
C7B C8B C9B C23B -179.6(5) . . . . ?
I1B C8B C9B C23B 1.1(8) . . . . ?
C15B C10B C11B C12B 1.0(9) . . . . ?
N2B C10B C11B C12B -178.4(6) . . . . ?
C10B C11B C12B C13B -1.2(10) . . . . ?
C11B C12B C13B C14B 1.3(10) . . . . ?
C11B C12B C13B C29B -178.5(7) . . . . ?
C12B C13B C14B C15B -1.2(10) . . . . ?
C29B C13B C14B C15B 178.7(6) . . . . ?
C11B C10B C15B C14B -0.9(8) . . . . ?
N2B C10B C15B C14B 178.6(5) . . . . ?
C11B C10B C15B C16B 178.7(5) . . . . ?
N2B C10B C15B C16B -1.8(8) . . . . ?
C13B C14B C15B C10B 1.0(9) . . . . ?
C13B C14B C15B C16B -178.6(6) . . . . ?
C10B C15B C16B O1B 170.7(6) . . . . ?
C14B C15B C16B O1B -9.7(9) . . . . ?
C10B C15B C16B N1B -8.5(8) . . . . ?
C14B C15B C16B N1B 171.1(5) . . . . ?
C22B C17B C18B C19B -0.2(10) . . . . ?
N3B C17B C18B C19B 176.8(6) . . . . ?
C17B C18B C19B C20B 1.9(11) . . . . ?
C18B C19B C20B C21B -1.4(12) . . . . ?
C19B C20B C21B C22B -0.8(12) . . . . ?
C20B C21B C22B C17B 2.4(11) . . . . ?
C18B C17B C22B C21B -1.9(9) . . . . ?
N3B C17B C22B C21B -178.7(6) . . . . ?
C8B C9B C23B C28B -107.4(7) . . . . ?
N2B C9B C23B C28B 74.6(7) . . . . ?
C8B C9B C23B C24B 74.8(8) . . . . ?
N2B C9B C23B C24B -103.2(6) . . . . ?
C28B C23B C24B C25B -0.5(10) . . . . ?
C9B C23B C24B C25B 177.3(7) . . . . ?
C23B C24B C25B C26B 0.4(13) . . . . ?
C24B C25B C26B C27B 0.0(15) . . . . ?
C25B C26B C27B C28B -0.1(14) . . . . ?
C24B C23B C28B C27B 0.4(10) . . . . ?
C9B C23B C28B C27B -177.5(6) . . . . ?
C26B C27B C28B C23B 0.0(12) . . . . ?
O1B C16B N1B N3B 14.8(8) . . . . ?
C15B C16B N1B N3B -165.9(5) . . . . ?
O1B C16B N1B C1B 163.3(5) . . . . ?
C15B C16B N1B C1B -17.5(7) . . . . ?
N2B C1B N1B C16B 51.6(7) . . . . ?
C2B C1B N1B C16B 176.1(5) . . . . ?
N2B C1B N1B N3B -159.1(5) . . . . ?
C2B C1B N1B N3B -34.6(7) . . . . ?
C8B C9B N2B C10B 169.7(5) . . . . ?
C23B C9B N2B C10B -12.2(7) . . . . ?
C8B C9B N2B C1B 24.1(8) . . . . ?
C23B C9B N2B C1B -157.8(5) . . . . ?
C11B C10B N2B C9B 69.4(8) . . . . ?
C15B C10B N2B C9B -110.0(6) . . . . ?
C11B C10B N2B C1B -142.8(6) . . . . ?
C15B C10B N2B C1B 37.7(7) . . . . ?
C2B C1B N2B C9B -34.9(7) . . . . ?
N1B C1B N2B C9B 89.1(6) . . . . ?
C2B C1B N2B C10B 176.2(5) . . . . ?
N1B C1B N2B C10B -59.8(6) . . . . ?
C16B N1B N3B C17B -104.6(6) . . . . ?
C1B N1B N3B C17B 106.0(6) . . . . ?
C22B C17B N3B N1B -3.4(9) . . . . ?
C18B C17B N3B N1B 179.7(5) . . . . ?
O2 C31 O3 C32 -109(7) . . . . ?
C30 C31 O3 C32 -5(3) . . . . ?
C33 C32 O3 C31 -174(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H1N O1A 0.85(5) 2.24(6) 3.033(8) 154(5) 2_656
N3B H2N O1A 0.82(5) 2.29(5) 3.022(7) 148(5) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.073


_database_code_depnum_ccdc_archive 'CCDC 929085'