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

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_incatclm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H53 Cl2 In N3 O'
_chemical_formula_weight         681.49

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.7294(9)
_cell_length_b                   17.9283(13)
_cell_length_c                   32.527(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.017(2)
_cell_angle_gamma                90.00
_cell_volume                     6802.3(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7199
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39470
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13342
_reflns_number_gt                9593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.9573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13342
_refine_ls_number_parameters     731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
In1A In 0.24968(3) -0.04125(2) 0.103375(11) 0.02159(11) Uani 1 1 d . . .
In1B In 0.73417(3) 0.09093(2) 0.383656(11) 0.01925(11) Uani 1 1 d . . .
Cl1A Cl 0.22447(13) -0.05786(9) 0.02957(4) 0.0387(4) Uani 1 1 d . . .
Cl2A Cl 0.42608(12) -0.11266(8) 0.12389(5) 0.0423(4) Uani 1 1 d . . .
Cl1B Cl 0.75794(12) 0.11367(9) 0.45705(4) 0.0346(3) Uani 1 1 d . . .
Cl2B Cl 0.55721(11) 0.16119(8) 0.36272(5) 0.0338(3) Uani 1 1 d . . .
O1A O 0.2491(3) -0.00149(19) 0.16612(10) 0.0217(8) Uani 1 1 d . . .
O1B O 0.7350(3) 0.04668(19) 0.32180(10) 0.0190(7) Uani 1 1 d . . .
N1A N 0.3350(3) 0.0719(2) 0.10314(12) 0.0186(9) Uani 1 1 d . . .
N2A N 0.0438(4) -0.0019(2) 0.10206(13) 0.0252(10) Uani 1 1 d . . .
N3A N 0.1519(4) -0.1517(2) 0.11808(14) 0.0283(11) Uani 1 1 d . . .
N1B N 0.6474(3) -0.0216(2) 0.38585(12) 0.0196(9) Uani 1 1 d . . .
N2B N 0.9389(4) 0.0521(2) 0.38544(13) 0.0260(10) Uani 1 1 d . . .
N3B N 0.8323(4) 0.2002(2) 0.36638(13) 0.0242(10) Uani 1 1 d . . .
C1A C 0.3030(4) 0.0607(3) 0.17426(15) 0.0189(11) Uani 1 1 d . . .
C2A C 0.3162(4) 0.0919(3) 0.21500(14) 0.0180(10) Uani 1 1 d . . .
C3A C 0.3748(4) 0.1578(3) 0.22100(15) 0.0216(11) Uani 1 1 d . . .
H3AA H 0.3822 0.1784 0.2481 0.026 Uiso 1 1 calc R . .
C4A C 0.4253(4) 0.1976(3) 0.18973(15) 0.0197(11) Uani 1 1 d . . .
C5A C 0.4131(4) 0.1696(3) 0.15075(15) 0.0208(11) Uani 1 1 d . . .
H5AA H 0.4455 0.1958 0.1294 0.025 Uiso 1 1 calc R . .
C6A C 0.3523(4) 0.1014(3) 0.14103(14) 0.0175(11) Uani 1 1 d . . .
C7A C 0.2718(4) 0.0495(3) 0.25156(14) 0.0199(11) Uani 1 1 d . . .
C8A C 0.2910(5) 0.0946(3) 0.29161(15) 0.0287(13) Uani 1 1 d . . .
H8AA H 0.2623 0.0663 0.3142 0.043 Uiso 1 1 calc R . .
H8AB H 0.2498 0.1421 0.2881 0.043 Uiso 1 1 calc R . .
H8AC H 0.3731 0.1042 0.2982 0.043 Uiso 1 1 calc R . .
C9A C 0.3374(5) -0.0246(3) 0.25783(16) 0.0269(12) Uani 1 1 d . . .
H9AA H 0.3044 -0.0543 0.2790 0.040 Uiso 1 1 calc R . .
H9AB H 0.4182 -0.0144 0.2668 0.040 Uiso 1 1 calc R . .
H9AC H 0.3312 -0.0523 0.2317 0.040 Uiso 1 1 calc R . .
C10A C 0.1425(4) 0.0338(3) 0.24317(16) 0.0256(12) Uani 1 1 d . . .
H10A H 0.1155 0.0097 0.2674 0.038 Uiso 1 1 calc R . .
H10B H 0.1283 0.0009 0.2191 0.038 Uiso 1 1 calc R . .
H10C H 0.1013 0.0809 0.2376 0.038 Uiso 1 1 calc R . .
C11A C 0.4885(4) 0.2710(3) 0.20093(15) 0.0221(11) Uani 1 1 d . . .
C12A C 0.5618(5) 0.2959(4) 0.16757(18) 0.0413(16) Uani 1 1 d . . .
H12A H 0.5123 0.3068 0.1421 0.062 Uiso 1 1 calc R . .
H12B H 0.6156 0.2561 0.1623 0.062 Uiso 1 1 calc R . .
H12C H 0.6046 0.3409 0.1768 0.062 Uiso 1 1 calc R . .
C13A C 0.3990(5) 0.3308(3) 0.2076(2) 0.0433(17) Uani 1 1 d . . .
H13A H 0.3463 0.3364 0.1824 0.065 Uiso 1 1 calc R . .
H13B H 0.4376 0.3784 0.2144 0.065 Uiso 1 1 calc R . .
H13C H 0.3557 0.3158 0.2305 0.065 Uiso 1 1 calc R . .
C14A C 0.5701(5) 0.2622(3) 0.24097(17) 0.0333(14) Uani 1 1 d . . .
H14A H 0.6110 0.3092 0.2472 0.050 Uiso 1 1 calc R . .
H14B H 0.6255 0.2224 0.2373 0.050 Uiso 1 1 calc R . .
H14C H 0.5256 0.2493 0.2639 0.050 Uiso 1 1 calc R . .
C15A C 0.3848(4) 0.1082(3) 0.06953(15) 0.0220(11) Uani 1 1 d . . .
C16A C 0.3168(5) 0.1561(3) 0.04274(15) 0.0254(12) Uani 1 1 d . . .
C17A C 0.3656(5) 0.1912(3) 0.01046(16) 0.0315(13) Uani 1 1 d . . .
H17A H 0.3216 0.2255 -0.0069 0.038 Uiso 1 1 calc R . .
C18A C 0.4775(5) 0.1762(3) 0.00368(16) 0.0343(14) Uani 1 1 d . . .
H18A H 0.5090 0.1982 -0.0192 0.041 Uiso 1 1 calc R . .
C19A C 0.5434(5) 0.1295(3) 0.02987(16) 0.0331(14) Uani 1 1 d . . .
H19A H 0.6208 0.1206 0.0251 0.040 Uiso 1 1 calc R . .
C20A C 0.4998(4) 0.0949(3) 0.06327(15) 0.0241(12) Uani 1 1 d . . .
C21A C 0.1943(5) 0.1740(3) 0.04907(18) 0.0347(14) Uani 1 1 d . . .
H21A H 0.1664 0.1336 0.0667 0.042 Uiso 1 1 calc R . .
C22A C 0.1857(6) 0.2477(4) 0.07226(19) 0.055(2) Uani 1 1 d . . .
H22A H 0.2285 0.2437 0.0997 0.082 Uiso 1 1 calc R . .
H22B H 0.1051 0.2585 0.0752 0.082 Uiso 1 1 calc R . .
H22C H 0.2181 0.2879 0.0567 0.082 Uiso 1 1 calc R . .
C23A C 0.1146(5) 0.1756(4) 0.00863(19) 0.0481(18) Uani 1 1 d . . .
H23A H 0.1248 0.1298 -0.0070 0.072 Uiso 1 1 calc R . .
H23B H 0.1331 0.2189 -0.0078 0.072 Uiso 1 1 calc R . .
H23C H 0.0348 0.1791 0.0149 0.072 Uiso 1 1 calc R . .
C24A C 0.5812(5) 0.0463(3) 0.09135(17) 0.0293(13) Uani 1 1 d . . .
H24A H 0.5380 0.0271 0.1141 0.035 Uiso 1 1 calc R . .
C25A C 0.6224(6) -0.0208(4) 0.0681(2) 0.0444(17) Uani 1 1 d . . .
H25A H 0.5561 -0.0498 0.0562 0.067 Uiso 1 1 calc R . .
H25B H 0.6715 -0.0522 0.0872 0.067 Uiso 1 1 calc R . .
H25C H 0.6661 -0.0034 0.0458 0.067 Uiso 1 1 calc R . .
C26A C 0.6821(5) 0.0923(4) 0.11106(19) 0.0382(15) Uani 1 1 d . . .
H26A H 0.6532 0.1358 0.1250 0.057 Uiso 1 1 calc R . .
H26B H 0.7290 0.1090 0.0896 0.057 Uiso 1 1 calc R . .
H26C H 0.7289 0.0616 0.1313 0.057 Uiso 1 1 calc R . .
C27A C 0.0278(5) 0.0668(3) 0.12545(17) 0.0306(13) Uani 1 1 d . . .
H27A H -0.0542 0.0780 0.1246 0.046 Uiso 1 1 calc R . .
H27B H 0.0669 0.1083 0.1132 0.046 Uiso 1 1 calc R . .
H27C H 0.0601 0.0601 0.1542 0.046 Uiso 1 1 calc R . .
C28A C -0.0153(5) 0.0079(3) 0.05977(17) 0.0360(14) Uani 1 1 d . . .
H28A H -0.0963 0.0196 0.0615 0.054 Uiso 1 1 calc R . .
H28B H -0.0093 -0.0382 0.0440 0.054 Uiso 1 1 calc R . .
H28C H 0.0207 0.0488 0.0459 0.054 Uiso 1 1 calc R . .
C29A C -0.0089(5) -0.0644(3) 0.1234(2) 0.0370(15) Uani 1 1 d . . .
H29A H -0.0934 -0.0603 0.1188 0.044 Uiso 1 1 calc R . .
H29B H 0.0140 -0.0609 0.1535 0.044 Uiso 1 1 calc R . .
C30A C 0.0277(5) -0.1392(3) 0.10779(19) 0.0358(14) Uani 1 1 d . . .
H30A H -0.0154 -0.1793 0.1203 0.043 Uiso 1 1 calc R . .
H30B H 0.0089 -0.1416 0.0774 0.043 Uiso 1 1 calc R . .
C31A C 0.1767(5) -0.1723(3) 0.16222(18) 0.0393(15) Uani 1 1 d . . .
H31A H 0.1334 -0.2172 0.1679 0.059 Uiso 1 1 calc R . .
H31B H 0.1541 -0.1312 0.1796 0.059 Uiso 1 1 calc R . .
H31C H 0.2589 -0.1819 0.1684 0.059 Uiso 1 1 calc R . .
C32A C 0.1877(6) -0.2146(3) 0.0928(2) 0.0456(17) Uani 1 1 d . . .
H32A H 0.1402 -0.2583 0.0970 0.068 Uiso 1 1 calc R . .
H32B H 0.2683 -0.2265 0.1011 0.068 Uiso 1 1 calc R . .
H32C H 0.1781 -0.2005 0.0635 0.068 Uiso 1 1 calc R . .
C1B C 0.6836(4) -0.0171(3) 0.31490(15) 0.0186(11) Uani 1 1 d . . .
C2B C 0.6746(4) -0.0525(3) 0.27517(14) 0.0170(10) Uani 1 1 d . . .
C3B C 0.6189(4) -0.1202(3) 0.27090(15) 0.0189(11) Uani 1 1 d . . .
H3BA H 0.6144 -0.1439 0.2447 0.023 Uiso 1 1 calc R . .
C4B C 0.5675(4) -0.1571(3) 0.30329(15) 0.0183(11) Uani 1 1 d . . .
C5B C 0.5764(4) -0.1245(3) 0.34138(15) 0.0201(11) Uani 1 1 d . . .
H5BA H 0.5436 -0.1487 0.3633 0.024 Uiso 1 1 calc R . .
C6B C 0.6337(4) -0.0553(3) 0.34895(14) 0.0168(10) Uani 1 1 d . . .
C7B C 0.7191(4) -0.0134(3) 0.23802(14) 0.0184(11) Uani 1 1 d . . .
C8B C 0.8491(4) 0.0029(3) 0.24663(16) 0.0285(13) Uani 1 1 d . . .
H8BA H 0.8624 0.0379 0.2698 0.043 Uiso 1 1 calc R . .
H8BB H 0.8770 0.0248 0.2219 0.043 Uiso 1 1 calc R . .
H8BC H 0.8903 -0.0437 0.2536 0.043 Uiso 1 1 calc R . .
C9B C 0.6526(5) 0.0593(3) 0.22919(16) 0.0266(12) Uani 1 1 d . . .
H9BA H 0.5722 0.0479 0.2200 0.040 Uiso 1 1 calc R . .
H9BB H 0.6861 0.0872 0.2075 0.040 Uiso 1 1 calc R . .
H9BC H 0.6567 0.0895 0.2544 0.040 Uiso 1 1 calc R . .
C10B C 0.7032(5) -0.0625(3) 0.19912(15) 0.0276(12) Uani 1 1 d . . .
H10D H 0.6216 -0.0734 0.1922 0.041 Uiso 1 1 calc R . .
H10E H 0.7455 -0.1093 0.2043 0.041 Uiso 1 1 calc R . .
H10F H 0.7325 -0.0361 0.1760 0.041 Uiso 1 1 calc R . .
C11B C 0.5092(4) -0.2326(3) 0.29393(15) 0.0201(11) Uani 1 1 d . . .
C12B C 0.6029(5) -0.2914(3) 0.29048(19) 0.0344(14) Uani 1 1 d . . .
H12D H 0.6502 -0.2957 0.3171 0.052 Uiso 1 1 calc R . .
H12E H 0.6511 -0.2763 0.2691 0.052 Uiso 1 1 calc R . .
H12F H 0.5673 -0.3396 0.2831 0.052 Uiso 1 1 calc R . .
C13B C 0.4307(5) -0.2290(3) 0.25320(16) 0.0334(14) Uani 1 1 d . . .
H13D H 0.4768 -0.2186 0.2304 0.050 Uiso 1 1 calc R . .
H13E H 0.3740 -0.1893 0.2548 0.050 Uiso 1 1 calc R . .
H13F H 0.3912 -0.2769 0.2483 0.050 Uiso 1 1 calc R . .
C14B C 0.4364(5) -0.2559(3) 0.32835(17) 0.0335(14) Uani 1 1 d . . .
H14D H 0.4863 -0.2634 0.3541 0.050 Uiso 1 1 calc R . .
H14E H 0.3960 -0.3024 0.3205 0.050 Uiso 1 1 calc R . .
H14F H 0.3805 -0.2166 0.3324 0.050 Uiso 1 1 calc R . .
C15B C 0.5957(4) -0.0538(3) 0.42002(14) 0.0197(11) Uani 1 1 d . . .
C16B C 0.6628(4) -0.0982(3) 0.44886(15) 0.0235(12) Uani 1 1 d . . .
C17B C 0.6141(5) -0.1263(3) 0.48254(15) 0.0290(13) Uani 1 1 d . . .
H17B H 0.6588 -0.1573 0.5017 0.035 Uiso 1 1 calc R . .
C18B C 0.5023(5) -0.1106(3) 0.48908(15) 0.0274(13) Uani 1 1 d . . .
H18B H 0.4711 -0.1287 0.5130 0.033 Uiso 1 1 calc R . .
C19B C 0.4366(5) -0.0678(3) 0.46018(15) 0.0257(12) Uani 1 1 d . . .
H19B H 0.3593 -0.0573 0.4645 0.031 Uiso 1 1 calc R . .
C20B C 0.4797(4) -0.0396(3) 0.42487(14) 0.0217(11) Uani 1 1 d . . .
C21B C 0.7852(5) -0.1204(4) 0.44250(17) 0.0377(15) Uani 1 1 d . . .
H21B H 0.8125 -0.0861 0.4213 0.045 Uiso 1 1 calc R . .
C22B C 0.8669(5) -0.1115(4) 0.4829(2) 0.0522(19) Uani 1 1 d . . .
H22D H 0.8604 -0.0607 0.4936 0.078 Uiso 1 1 calc R . .
H22E H 0.9460 -0.1206 0.4771 0.078 Uiso 1 1 calc R . .
H22F H 0.8457 -0.1474 0.5035 0.078 Uiso 1 1 calc R . .
C23B C 0.7904(6) -0.1995(5) 0.4262(2) 0.062(2) Uani 1 1 d . . .
H23D H 0.7477 -0.2023 0.3987 0.092 Uiso 1 1 calc R . .
H23E H 0.7564 -0.2337 0.4450 0.092 Uiso 1 1 calc R . .
H23F H 0.8705 -0.2134 0.4244 0.092 Uiso 1 1 calc R . .
C24B C 0.3979(4) 0.0000(3) 0.39290(15) 0.0238(12) Uani 1 1 d . . .
H24B H 0.4417 0.0160 0.3696 0.029 Uiso 1 1 calc R . .
C25B C 0.3439(5) 0.0689(3) 0.41039(17) 0.0302(13) Uani 1 1 d . . .
H25D H 0.4042 0.1042 0.4203 0.045 Uiso 1 1 calc R . .
H25E H 0.3010 0.0542 0.4334 0.045 Uiso 1 1 calc R . .
H25F H 0.2917 0.0925 0.3887 0.045 Uiso 1 1 calc R . .
C26B C 0.3031(5) -0.0546(3) 0.37568(16) 0.0275(12) Uani 1 1 d . . .
H26D H 0.3379 -0.0976 0.3632 0.041 Uiso 1 1 calc R . .
H26E H 0.2508 -0.0292 0.3547 0.041 Uiso 1 1 calc R . .
H26F H 0.2602 -0.0716 0.3982 0.041 Uiso 1 1 calc R . .
C27B C 0.9979(5) 0.0463(4) 0.42769(17) 0.0408(16) Uani 1 1 d . . .
H27D H 1.0784 0.0329 0.4263 0.061 Uiso 1 1 calc R . .
H27E H 0.9608 0.0078 0.4430 0.061 Uiso 1 1 calc R . .
H27F H 0.9938 0.0944 0.4418 0.061 Uiso 1 1 calc R . .
C28B C 0.9556(5) -0.0200(3) 0.36400(18) 0.0314(13) Uani 1 1 d . . .
H28D H 1.0378 -0.0293 0.3635 0.047 Uiso 1 1 calc R . .
H28E H 0.9184 -0.0174 0.3356 0.047 Uiso 1 1 calc R . .
H28F H 0.9216 -0.0605 0.3788 0.047 Uiso 1 1 calc R . .
C29B C 0.9917(5) 0.1120(3) 0.3621(2) 0.0364(15) Uani 1 1 d . . .
H29C H 0.9678 0.1059 0.3322 0.044 Uiso 1 1 calc R . .
H29D H 1.0762 0.1075 0.3664 0.044 Uiso 1 1 calc R . .
C30B C 0.9566(5) 0.1883(3) 0.37573(19) 0.0354(14) Uani 1 1 d . . .
H30C H 0.9779 0.1936 0.4059 0.043 Uiso 1 1 calc R . .
H30D H 0.9985 0.2268 0.3615 0.043 Uiso 1 1 calc R . .
C31B C 0.7994(5) 0.2661(3) 0.39019(18) 0.0349(14) Uani 1 1 d . . .
H31D H 0.8442 0.3095 0.3830 0.052 Uiso 1 1 calc R . .
H31E H 0.8149 0.2559 0.4198 0.052 Uiso 1 1 calc R . .
H31F H 0.7176 0.2764 0.3834 0.052 Uiso 1 1 calc R . .
C32B C 0.8037(5) 0.2158(3) 0.32163(16) 0.0312(13) Uani 1 1 d . . .
H32D H 0.8453 0.2604 0.3140 0.047 Uiso 1 1 calc R . .
H32E H 0.7210 0.2244 0.3159 0.047 Uiso 1 1 calc R . .
H32F H 0.8260 0.1731 0.3055 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1A O1A 2.163(3) . ?
In1A N1A 2.263(4) . ?
In1A N3A 2.363(4) . ?
In1A Cl1A 2.4063(14) . ?
In1A Cl2A 2.4649(14) . ?
In1A N2A 2.512(4) . ?
In1B O1B 2.164(3) . ?
In1B N1B 2.264(4) . ?
In1B N3B 2.370(4) . ?
In1B Cl1B 2.4090(13) . ?
In1B Cl2B 2.4622(14) . ?
In1B N2B 2.495(4) . ?
O1A C1A 1.295(6) . ?
O1B C1B 1.302(6) . ?
N1A C6A 1.337(6) . ?
N1A C15A 1.447(6) . ?
N2A C27A 1.470(7) . ?
N2A C28A 1.484(7) . ?
N2A C29A 1.486(7) . ?
N3A C30A 1.476(7) . ?
N3A C31A 1.481(7) . ?
N3A C32A 1.482(7) . ?
N1B C6B 1.338(6) . ?
N1B C15B 1.441(6) . ?
N2B C27B 1.476(7) . ?
N2B C29B 1.489(7) . ?
N2B C28B 1.490(7) . ?
N3B C30B 1.474(7) . ?
N3B C31B 1.485(7) . ?
N3B C32B 1.486(6) . ?
C1A C2A 1.432(7) . ?
C1A C6A 1.472(7) . ?
C2A C3A 1.370(7) . ?
C2A C7A 1.548(7) . ?
C3A C4A 1.421(7) . ?
C4A C5A 1.357(7) . ?
C4A C11A 1.536(7) . ?
C5A C6A 1.434(7) . ?
C7A C8A 1.530(7) . ?
C7A C9A 1.537(7) . ?
C7A C10A 1.538(7) . ?
C11A C12A 1.520(7) . ?
C11A C13A 1.532(7) . ?
C11A C14A 1.541(7) . ?
C15A C20A 1.406(7) . ?
C15A C16A 1.409(7) . ?
C16A C17A 1.397(7) . ?
C16A C21A 1.507(8) . ?
C17A C18A 1.380(8) . ?
C18A C19A 1.373(8) . ?
C19A C20A 1.394(7) . ?
C20A C24A 1.524(7) . ?
C21A C22A 1.530(9) . ?
C21A C23A 1.532(8) . ?
C24A C25A 1.526(8) . ?
C24A C26A 1.527(8) . ?
C29A C30A 1.512(8) . ?
C1B C2B 1.434(7) . ?
C1B C6B 1.474(7) . ?
C2B C3B 1.378(7) . ?
C2B C7B 1.535(6) . ?
C3B C4B 1.430(7) . ?
C4B C5B 1.364(7) . ?
C4B C11B 1.533(7) . ?
C5B C6B 1.420(7) . ?
C7B C9B 1.531(7) . ?
C7B C10B 1.537(7) . ?
C7B C8B 1.550(7) . ?
C11B C13B 1.533(7) . ?
C11B C14B 1.535(7) . ?
C11B C12B 1.535(7) . ?
C15B C16B 1.407(7) . ?
C15B C20B 1.409(7) . ?
C16B C17B 1.383(7) . ?
C16B C21B 1.525(7) . ?
C17B C18B 1.379(8) . ?
C18B C19B 1.383(7) . ?
C19B C20B 1.398(7) . ?
C20B C24B 1.515(7) . ?
C21B C23B 1.518(10) . ?
C21B C22B 1.551(8) . ?
C24B C25B 1.525(7) . ?
C24B C26B 1.542(7) . ?
C29B C30B 1.508(8) . ?

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
O1A In1A N1A 75.69(13) . . ?
O1A In1A N3A 92.04(14) . . ?
N1A In1A N3A 167.60(15) . . ?
O1A In1A Cl1A 165.97(10) . . ?
N1A In1A Cl1A 96.65(11) . . ?
N3A In1A Cl1A 94.97(11) . . ?
O1A In1A Cl2A 90.07(10) . . ?
N1A In1A Cl2A 96.16(11) . . ?
N3A In1A Cl2A 85.50(11) . . ?
Cl1A In1A Cl2A 102.57(6) . . ?
O1A In1A N2A 79.95(13) . . ?
N1A In1A N2A 99.96(14) . . ?
N3A In1A N2A 75.68(15) . . ?
Cl1A In1A N2A 90.03(10) . . ?
Cl2A In1A N2A 158.24(11) . . ?
O1B In1B N1B 75.44(13) . . ?
O1B In1B N3B 91.89(13) . . ?
N1B In1B N3B 167.26(14) . . ?
O1B In1B Cl1B 166.45(10) . . ?
N1B In1B Cl1B 97.20(10) . . ?
N3B In1B Cl1B 94.95(11) . . ?
O1B In1B Cl2B 90.94(10) . . ?
N1B In1B Cl2B 95.50(11) . . ?
N3B In1B Cl2B 85.85(11) . . ?
Cl1B In1B Cl2B 101.19(5) . . ?
O1B In1B N2B 79.69(13) . . ?
N1B In1B N2B 100.67(15) . . ?
N3B In1B N2B 75.30(15) . . ?
Cl1B In1B N2B 90.75(10) . . ?
Cl2B In1B N2B 158.53(11) . . ?
C1A O1A In1A 115.3(3) . . ?
C1B O1B In1B 115.8(3) . . ?
C6A N1A C15A 119.0(4) . . ?
C6A N1A In1A 112.1(3) . . ?
C15A N1A In1A 128.3(3) . . ?
C27A N2A C28A 108.0(4) . . ?
C27A N2A C29A 108.0(4) . . ?
C28A N2A C29A 110.2(4) . . ?
C27A N2A In1A 113.6(3) . . ?
C28A N2A In1A 113.8(3) . . ?
C29A N2A In1A 103.1(3) . . ?
C30A N3A C31A 110.3(4) . . ?
C30A N3A C32A 108.6(4) . . ?
C31A N3A C32A 108.1(5) . . ?
C30A N3A In1A 108.4(3) . . ?
C31A N3A In1A 110.8(3) . . ?
C32A N3A In1A 110.7(3) . . ?
C6B N1B C15B 119.4(4) . . ?
C6B N1B In1B 112.7(3) . . ?
C15B N1B In1B 127.4(3) . . ?
C27B N2B C29B 110.3(4) . . ?
C27B N2B C28B 107.7(4) . . ?
C29B N2B C28B 107.7(4) . . ?
C27B N2B In1B 113.4(3) . . ?
C29B N2B In1B 103.7(3) . . ?
C28B N2B In1B 113.9(3) . . ?
C30B N3B C31B 108.2(4) . . ?
C30B N3B C32B 110.2(4) . . ?
C31B N3B C32B 108.5(4) . . ?
C30B N3B In1B 109.0(3) . . ?
C31B N3B In1B 112.0(3) . . ?
C32B N3B In1B 108.8(3) . . ?
O1A C1A C2A 122.0(4) . . ?
O1A C1A C6A 119.9(4) . . ?
C2A C1A C6A 118.2(4) . . ?
C3A C2A C1A 118.2(5) . . ?
C3A C2A C7A 121.3(4) . . ?
C1A C2A C7A 120.4(4) . . ?
C2A C3A C4A 124.8(5) . . ?
C5A C4A C3A 118.2(5) . . ?
C5A C4A C11A 122.6(4) . . ?
C3A C4A C11A 119.2(4) . . ?
C4A C5A C6A 121.5(5) . . ?
N1A C6A C5A 124.4(5) . . ?
N1A C6A C1A 116.6(4) . . ?
C5A C6A C1A 119.0(4) . . ?
C8A C7A C9A 108.5(4) . . ?
C8A C7A C10A 107.6(4) . . ?
C9A C7A C10A 109.7(4) . . ?
C8A C7A C2A 111.3(4) . . ?
C9A C7A C2A 108.8(4) . . ?
C10A C7A C2A 111.0(4) . . ?
C12A C11A C13A 110.1(5) . . ?
C12A C11A C4A 112.2(4) . . ?
C13A C11A C4A 108.2(4) . . ?
C12A C11A C14A 106.6(4) . . ?
C13A C11A C14A 109.0(5) . . ?
C4A C11A C14A 110.7(4) . . ?
C20A C15A C16A 120.3(5) . . ?
C20A C15A N1A 120.1(4) . . ?
C16A C15A N1A 119.6(4) . . ?
C17A C16A C15A 119.3(5) . . ?
C17A C16A C21A 118.6(5) . . ?
C15A C16A C21A 122.1(5) . . ?
C18A C17A C16A 120.2(5) . . ?
C19A C18A C17A 120.2(5) . . ?
C18A C19A C20A 121.7(5) . . ?
C19A C20A C15A 118.2(5) . . ?
C19A C20A C24A 117.6(5) . . ?
C15A C20A C24A 124.1(5) . . ?
C16A C21A C22A 111.3(5) . . ?
C16A C21A C23A 113.1(5) . . ?
C22A C21A C23A 109.9(5) . . ?
C20A C24A C25A 111.4(5) . . ?
C20A C24A C26A 110.6(5) . . ?
C25A C24A C26A 111.2(5) . . ?
N2A C29A C30A 111.5(5) . . ?
N3A C30A C29A 111.5(5) . . ?
O1B C1B C2B 122.2(4) . . ?
O1B C1B C6B 119.5(4) . . ?
C2B C1B C6B 118.3(4) . . ?
C3B C2B C1B 118.0(4) . . ?
C3B C2B C7B 121.3(4) . . ?
C1B C2B C7B 120.6(4) . . ?
C2B C3B C4B 124.4(4) . . ?
C5B C4B C3B 118.2(5) . . ?
C5B C4B C11B 123.3(4) . . ?
C3B C4B C11B 118.4(4) . . ?
C4B C5B C6B 121.4(5) . . ?
N1B C6B C5B 124.1(4) . . ?
N1B C6B C1B 116.4(4) . . ?
C5B C6B C1B 119.6(4) . . ?
C9B C7B C2B 109.2(4) . . ?
C9B C7B C10B 108.6(4) . . ?
C2B C7B C10B 111.4(4) . . ?
C9B C7B C8B 110.3(4) . . ?
C2B C7B C8B 110.7(4) . . ?
C10B C7B C8B 106.8(4) . . ?
C4B C11B C13B 110.4(4) . . ?
C4B C11B C14B 111.4(4) . . ?
C13B C11B C14B 108.2(4) . . ?
C4B C11B C12B 108.2(4) . . ?
C13B C11B C12B 109.6(4) . . ?
C14B C11B C12B 108.9(4) . . ?
C16B C15B C20B 120.4(4) . . ?
C16B C15B N1B 119.3(4) . . ?
C20B C15B N1B 120.2(4) . . ?
C17B C16B C15B 119.0(5) . . ?
C17B C16B C21B 119.1(5) . . ?
C15B C16B C21B 121.8(5) . . ?
C18B C17B C16B 121.8(5) . . ?
C17B C18B C19B 118.7(5) . . ?
C18B C19B C20B 122.3(5) . . ?
C19B C20B C15B 117.6(5) . . ?
C19B C20B C24B 118.4(4) . . ?
C15B C20B C24B 123.8(4) . . ?
C23B C21B C16B 111.3(5) . . ?
C23B C21B C22B 110.4(5) . . ?
C16B C21B C22B 111.4(5) . . ?
C20B C24B C25B 112.4(4) . . ?
C20B C24B C26B 109.5(4) . . ?
C25B C24B C26B 109.7(4) . . ?
N2B C29B C30B 111.3(5) . . ?
N3B C30B C29B 111.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.752
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 1002475'
#######################################################################
#
#                 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_inosnm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H80 In N3 O2 S2'
_chemical_formula_weight         994.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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                   11.8378(8)
_cell_length_b                   13.5406(9)
_cell_length_c                   17.8321(11)
_cell_angle_alpha                101.5320(10)
_cell_angle_beta                 92.0740(10)
_cell_angle_gamma                99.2270(10)
_cell_volume                     2757.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            dark_red
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25742
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.00
_reflns_number_total             11942
_reflns_number_gt                10528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.7396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11942
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_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
In1 In 0.785154(8) 0.749685(8) 0.696026(6) 0.02398(3) Uani 1 1 d . . .
N1 N 0.70543(10) 0.59819(9) 0.72156(7) 0.0237(3) Uani 1 1 d . . .
N2 N 0.81495(11) 0.92159(9) 0.71497(7) 0.0243(3) Uani 1 1 d . . .
N3 N 0.96175(13) 0.64362(11) 0.49808(8) 0.0387(3) Uani 1 1 d . . .
O1 O 0.60649(9) 0.76016(8) 0.71289(6) 0.0281(2) Uani 1 1 d . . .
O2 O 0.81984(9) 0.80457(7) 0.81885(6) 0.0275(2) Uani 1 1 d . . .
S1 S 0.77291(4) 0.70769(3) 0.54913(2) 0.03397(9) Uani 1 1 d . . .
S2 S 0.97575(3) 0.70005(3) 0.65031(2) 0.03382(9) Uani 1 1 d . . .
C1 C 0.55242(12) 0.69150(11) 0.74575(8) 0.0246(3) Uani 1 1 d . . .
C2 C 0.44253(12) 0.69990(11) 0.77538(9) 0.0257(3) Uani 1 1 d . . .
C3 C 0.38942(13) 0.62116(11) 0.80633(9) 0.0290(3) Uani 1 1 d . . .
H3A H 0.3162 0.6261 0.8254 0.035 Uiso 1 1 calc R . .
C4 C 0.43749(13) 0.53172(11) 0.81177(9) 0.0292(3) Uani 1 1 d . . .
C5 C 0.54213(13) 0.52342(11) 0.78415(9) 0.0262(3) Uani 1 1 d . . .
H5A H 0.5750 0.4647 0.7872 0.031 Uiso 1 1 calc R . .
C6 C 0.60309(12) 0.60139(11) 0.75071(8) 0.0236(3) Uani 1 1 d . . .
C7 C 0.38651(13) 0.79282(11) 0.76887(9) 0.0293(3) Uani 1 1 d . . .
C8 C 0.46499(15) 0.89261(12) 0.80972(10) 0.0358(4) Uani 1 1 d . . .
H8A H 0.4288 0.9512 0.8042 0.054 Uiso 1 1 calc R . .
H8B H 0.5390 0.8980 0.7866 0.054 Uiso 1 1 calc R . .
H8C H 0.4771 0.8921 0.8643 0.054 Uiso 1 1 calc R . .
C9 C 0.27124(14) 0.78918(13) 0.80525(11) 0.0393(4) Uani 1 1 d . . .
H9A H 0.2190 0.7267 0.7799 0.059 Uiso 1 1 calc R . .
H9B H 0.2379 0.8491 0.7991 0.059 Uiso 1 1 calc R . .
H9C H 0.2829 0.7894 0.8600 0.059 Uiso 1 1 calc R . .
C10 C 0.36374(15) 0.79255(14) 0.68356(10) 0.0380(4) Uani 1 1 d . . .
H10A H 0.3099 0.7306 0.6593 0.057 Uiso 1 1 calc R . .
H10B H 0.4360 0.7939 0.6584 0.057 Uiso 1 1 calc R . .
H10C H 0.3308 0.8530 0.6785 0.057 Uiso 1 1 calc R . .
C11 C 0.36671(15) 0.44833(13) 0.84553(11) 0.0409(4) Uani 1 1 d . . .
C12 C 0.43082(18) 0.36060(14) 0.85059(13) 0.0527(5) Uani 1 1 d . . .
H12A H 0.5037 0.3874 0.8813 0.079 Uiso 1 1 calc R . .
H12B H 0.4460 0.3270 0.7989 0.079 Uiso 1 1 calc R . .
H12C H 0.3840 0.3110 0.8749 0.079 Uiso 1 1 calc R . .
C13 C 0.25705(18) 0.40344(16) 0.79195(16) 0.0630(7) Uani 1 1 d . . .
H13A H 0.2133 0.4580 0.7880 0.094 Uiso 1 1 calc R . .
H13B H 0.2099 0.3505 0.8130 0.094 Uiso 1 1 calc R . .
H13C H 0.2785 0.3734 0.7409 0.094 Uiso 1 1 calc R . .
C14 C 0.3332(2) 0.49407(17) 0.92518(13) 0.0676(6) Uani 1 1 d . . .
H14A H 0.2870 0.5470 0.9214 0.101 Uiso 1 1 calc R . .
H14B H 0.4026 0.5244 0.9587 0.101 Uiso 1 1 calc R . .
H14C H 0.2885 0.4402 0.9465 0.101 Uiso 1 1 calc R . .
C15 C 0.74739(12) 0.50317(11) 0.70775(8) 0.0237(3) Uani 1 1 d . . .
C16 C 0.84145(12) 0.49176(11) 0.75368(9) 0.0252(3) Uani 1 1 d . . .
C17 C 0.88191(14) 0.39920(12) 0.73738(9) 0.0312(4) Uani 1 1 d . . .
H17A H 0.9472 0.3910 0.7666 0.037 Uiso 1 1 calc R . .
C18 C 0.82936(14) 0.31893(12) 0.67972(9) 0.0338(4) Uani 1 1 d . . .
H18A H 0.8569 0.2557 0.6706 0.041 Uiso 1 1 calc R . .
C19 C 0.73704(14) 0.33132(12) 0.63568(9) 0.0327(4) Uani 1 1 d . . .
H19A H 0.7009 0.2758 0.5964 0.039 Uiso 1 1 calc R . .
C20 C 0.69502(13) 0.42364(12) 0.64726(9) 0.0278(3) Uani 1 1 d . . .
C21 C 0.89300(13) 0.57415(12) 0.82240(9) 0.0304(4) Uani 1 1 d . . .
H21A H 0.8682 0.6394 0.8162 0.036 Uiso 1 1 calc R . .
C22 C 0.84741(17) 0.54830(14) 0.89612(10) 0.0430(5) Uani 1 1 d . . .
H22A H 0.7635 0.5398 0.8925 0.065 Uiso 1 1 calc R . .
H22B H 0.8786 0.6038 0.9396 0.065 Uiso 1 1 calc R . .
H22C H 0.8708 0.4846 0.9037 0.065 Uiso 1 1 calc R . .
C23 C 1.02352(16) 0.59226(18) 0.82853(12) 0.0526(6) Uani 1 1 d . . .
H23A H 1.0518 0.5989 0.7785 0.079 Uiso 1 1 calc R . .
H23B H 1.0503 0.5344 0.8446 0.079 Uiso 1 1 calc R . .
H23C H 1.0525 0.6552 0.8665 0.079 Uiso 1 1 calc R . .
C24 C 0.59584(15) 0.43397(14) 0.59426(10) 0.0389(4) Uani 1 1 d . . .
H24A H 0.5815 0.5060 0.6083 0.047 Uiso 1 1 calc R . .
C25 C 0.62410(18) 0.41332(15) 0.51036(11) 0.0472(5) Uani 1 1 d . . .
H25A H 0.6909 0.4629 0.5035 0.071 Uiso 1 1 calc R . .
H25B H 0.5582 0.4199 0.4779 0.071 Uiso 1 1 calc R . .
H25C H 0.6413 0.3439 0.4958 0.071 Uiso 1 1 calc R . .
C26 C 0.48573(17) 0.36249(19) 0.60538(13) 0.0594(6) Uani 1 1 d . . .
H26A H 0.4656 0.3800 0.6587 0.089 Uiso 1 1 calc R . .
H26B H 0.4984 0.2914 0.5936 0.089 Uiso 1 1 calc R . .
H26C H 0.4230 0.3705 0.5709 0.089 Uiso 1 1 calc R . .
C27 C 0.79825(12) 0.89623(11) 0.84231(8) 0.0243(3) Uani 1 1 d . . .
C28 C 0.77515(13) 0.93372(11) 0.91991(8) 0.0271(3) Uani 1 1 d . . .
C29 C 0.75458(13) 1.03230(12) 0.93887(9) 0.0286(3) Uani 1 1 d . . .
H29A H 0.7397 1.0578 0.9905 0.034 Uiso 1 1 calc R . .
C30 C 0.75400(13) 1.09911(11) 0.88647(9) 0.0258(3) Uani 1 1 d . . .
C31 C 0.77826(13) 1.06512(11) 0.81253(8) 0.0255(3) Uani 1 1 d . . .
H31A H 0.7818 1.1099 0.7776 0.031 Uiso 1 1 calc R . .
C32 C 0.79824(12) 0.96340(11) 0.78726(8) 0.0241(3) Uani 1 1 d . . .
C33 C 0.77197(15) 0.86476(12) 0.97875(9) 0.0325(4) Uani 1 1 d . . .
C34 C 0.68091(16) 0.76732(13) 0.95023(10) 0.0389(4) Uani 1 1 d . . .
H34A H 0.6053 0.7867 0.9443 0.058 Uiso 1 1 calc R . .
H34B H 0.6791 0.7232 0.9877 0.058 Uiso 1 1 calc R . .
H34C H 0.7007 0.7304 0.9007 0.058 Uiso 1 1 calc R . .
C35 C 0.73793(19) 0.91802(14) 1.05653(10) 0.0466(5) Uani 1 1 d . . .
H35A H 0.7963 0.9781 1.0779 0.070 Uiso 1 1 calc R . .
H35B H 0.7320 0.8705 1.0916 0.070 Uiso 1 1 calc R . .
H35C H 0.6637 0.9396 1.0499 0.070 Uiso 1 1 calc R . .
C36 C 0.89094(16) 0.83673(14) 0.98990(10) 0.0406(4) Uani 1 1 d . . .
H36A H 0.9468 0.8991 1.0096 0.061 Uiso 1 1 calc R . .
H36B H 0.9135 0.8017 0.9406 0.061 Uiso 1 1 calc R . .
H36C H 0.8886 0.7915 1.0266 0.061 Uiso 1 1 calc R . .
C37 C 0.72596(14) 1.20592(11) 0.91667(9) 0.0299(4) Uani 1 1 d . . .
C38 C 0.71504(17) 1.26366(12) 0.85260(11) 0.0414(4) Uani 1 1 d . . .
H38A H 0.6536 1.2253 0.8146 0.062 Uiso 1 1 calc R . .
H38B H 0.7876 1.2715 0.8279 0.062 Uiso 1 1 calc R . .
H38C H 0.6969 1.3313 0.8740 0.062 Uiso 1 1 calc R . .
C39 C 0.61203(16) 1.19693(14) 0.95483(11) 0.0427(4) Uani 1 1 d . . .
H39A H 0.5507 1.1571 0.9173 0.064 Uiso 1 1 calc R . .
H39B H 0.5943 1.2654 0.9738 0.064 Uiso 1 1 calc R . .
H39C H 0.6181 1.1625 0.9978 0.064 Uiso 1 1 calc R . .
C40 C 0.82281(16) 1.26634(14) 0.97537(11) 0.0435(5) Uani 1 1 d . . .
H40A H 0.8951 1.2736 0.9503 0.065 Uiso 1 1 calc R . .
H40B H 0.8302 1.2298 1.0170 0.065 Uiso 1 1 calc R . .
H40C H 0.8050 1.3343 0.9964 0.065 Uiso 1 1 calc R . .
C41 C 0.83970(13) 0.98371(11) 0.65943(8) 0.0263(3) Uani 1 1 d . . .
C42 C 0.75226(14) 0.99507(12) 0.60819(9) 0.0309(4) Uani 1 1 d . . .
C43 C 0.78216(16) 1.04855(13) 0.55075(9) 0.0366(4) Uani 1 1 d . . .
H43A H 0.7239 1.0567 0.5156 0.044 Uiso 1 1 calc R . .
C44 C 0.89460(17) 1.08990(13) 0.54382(9) 0.0383(4) Uani 1 1 d . . .
H44A H 0.9135 1.1248 0.5036 0.046 Uiso 1 1 calc R . .
C45 C 0.97953(15) 1.08032(12) 0.59566(10) 0.0357(4) Uani 1 1 d . . .
H45A H 1.0568 1.1095 0.5909 0.043 Uiso 1 1 calc R . .
C46 C 0.95431(14) 1.02864(12) 0.65493(9) 0.0298(3) Uani 1 1 d . . .
C47 C 0.62659(15) 0.95434(13) 0.61608(10) 0.0372(4) Uani 1 1 d . . .
H47A H 0.6235 0.9091 0.6542 0.045 Uiso 1 1 calc R . .
C48 C 0.56257(16) 1.04169(15) 0.64666(11) 0.0447(5) Uani 1 1 d . . .
H48A H 0.5966 1.0777 0.6977 0.067 Uiso 1 1 calc R . .
H48B H 0.4817 1.0140 0.6502 0.067 Uiso 1 1 calc R . .
H48C H 0.5683 1.0895 0.6118 0.067 Uiso 1 1 calc R . .
C49 C 0.56794(17) 0.89018(15) 0.54021(11) 0.0480(5) Uani 1 1 d . . .
H49A H 0.6076 0.8323 0.5229 0.072 Uiso 1 1 calc R . .
H49B H 0.5709 0.9326 0.5015 0.072 Uiso 1 1 calc R . .
H49C H 0.4877 0.8645 0.5475 0.072 Uiso 1 1 calc R . .
C50 C 1.04903(15) 1.02706(14) 0.71408(10) 0.0395(4) Uani 1 1 d . . .
H50A H 1.0181 0.9782 0.7467 0.047 Uiso 1 1 calc R . .
C51 C 1.0809(2) 1.13355(19) 0.76593(13) 0.0626(6) Uani 1 1 d . . .
H51A H 1.1390 1.1321 0.8061 0.094 Uiso 1 1 calc R . .
H51B H 1.0125 1.1538 0.7896 0.094 Uiso 1 1 calc R . .
H51C H 1.1117 1.1829 0.7353 0.094 Uiso 1 1 calc R . .
C52 C 1.15463(17) 0.99226(17) 0.67898(13) 0.0544(5) Uani 1 1 d . . .
H52A H 1.1331 0.9235 0.6469 0.082 Uiso 1 1 calc R . .
H52B H 1.2116 0.9911 0.7200 0.082 Uiso 1 1 calc R . .
H52C H 1.1874 1.0397 0.6475 0.082 Uiso 1 1 calc R . .
C53 C 0.90880(14) 0.68004(12) 0.55954(9) 0.0310(4) Uani 1 1 d . . .
C54 C 0.90738(19) 0.62698(17) 0.42057(11) 0.0526(5) Uani 1 1 d . . .
H54A H 0.8257 0.5993 0.4207 0.079 Uiso 1 1 calc R . .
H54B H 0.9441 0.5784 0.3855 0.079 Uiso 1 1 calc R . .
H54C H 0.9159 0.6921 0.4036 0.079 Uiso 1 1 calc R . .
C55 C 1.07991(16) 0.62506(17) 0.50499(12) 0.0525(5) Uani 1 1 d . . .
H55A H 1.0912 0.5977 0.5511 0.079 Uiso 1 1 calc R . .
H55B H 1.1333 0.6895 0.5089 0.079 Uiso 1 1 calc R . .
H55C H 1.0942 0.5756 0.4597 0.079 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.1688(10) . ?
In1 O1 2.1700(10) . ?
In1 N2 2.2517(12) . ?
In1 N1 2.2561(12) . ?
In1 S1 2.5606(4) . ?
In1 S2 2.5705(4) . ?
N1 C6 1.3390(19) . ?
N1 C15 1.4317(18) . ?
N2 C32 1.3355(18) . ?
N2 C41 1.4316(19) . ?
N3 C53 1.330(2) . ?
N3 C54 1.463(2) . ?
N3 C55 1.465(2) . ?
O1 C1 1.2928(18) . ?
O2 C27 1.2972(17) . ?
S1 C53 1.7209(17) . ?
S2 C53 1.7275(17) . ?
C1 C2 1.434(2) . ?
C1 C6 1.460(2) . ?
C2 C3 1.372(2) . ?
C2 C7 1.535(2) . ?
C3 C4 1.437(2) . ?
C4 C5 1.362(2) . ?
C4 C11 1.531(2) . ?
C5 C6 1.425(2) . ?
C7 C9 1.530(2) . ?
C7 C10 1.534(2) . ?
C7 C8 1.541(2) . ?
C11 C12 1.524(3) . ?
C11 C14 1.525(3) . ?
C11 C13 1.547(3) . ?
C15 C16 1.405(2) . ?
C15 C20 1.407(2) . ?
C16 C17 1.393(2) . ?
C16 C21 1.516(2) . ?
C17 C18 1.384(2) . ?
C18 C19 1.374(2) . ?
C19 C20 1.399(2) . ?
C20 C24 1.522(2) . ?
C21 C23 1.521(2) . ?
C21 C22 1.522(2) . ?
C24 C25 1.526(3) . ?
C24 C26 1.538(3) . ?
C27 C28 1.428(2) . ?
C27 C32 1.466(2) . ?
C28 C29 1.373(2) . ?
C28 C33 1.535(2) . ?
C29 C30 1.425(2) . ?
C30 C31 1.364(2) . ?
C30 C37 1.532(2) . ?
C31 C32 1.421(2) . ?
C33 C35 1.530(2) . ?
C33 C36 1.532(2) . ?
C33 C34 1.548(2) . ?
C37 C38 1.521(2) . ?
C37 C39 1.531(2) . ?
C37 C40 1.533(2) . ?
C41 C42 1.403(2) . ?
C41 C46 1.407(2) . ?
C42 C43 1.393(2) . ?
C42 C47 1.523(2) . ?
C43 C44 1.379(3) . ?
C44 C45 1.380(2) . ?
C45 C46 1.396(2) . ?
C46 C50 1.517(2) . ?
C47 C48 1.526(3) . ?
C47 C49 1.528(2) . ?
C50 C52 1.518(3) . ?
C50 C51 1.531(3) . ?

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
O2 In1 O1 87.63(4) . . ?
O2 In1 N2 74.35(4) . . ?
O1 In1 N2 86.02(4) . . ?
O2 In1 N1 87.29(4) . . ?
O1 In1 N1 74.32(4) . . ?
N2 In1 N1 153.68(4) . . ?
O2 In1 S1 170.41(3) . . ?
O1 In1 S1 98.72(3) . . ?
N2 In1 S1 98.79(3) . . ?
N1 In1 S1 101.31(3) . . ?
O2 In1 S2 103.85(3) . . ?
O1 In1 S2 166.12(3) . . ?
N2 In1 S2 104.41(3) . . ?
N1 In1 S2 98.13(3) . . ?
S1 In1 S2 70.972(14) . . ?
C6 N1 C15 118.79(12) . . ?
C6 N1 In1 112.29(9) . . ?
C15 N1 In1 128.86(9) . . ?
C32 N2 C41 120.97(12) . . ?
C32 N2 In1 110.91(10) . . ?
C41 N2 In1 127.96(9) . . ?
C53 N3 C54 121.41(16) . . ?
C53 N3 C55 121.25(15) . . ?
C54 N3 C55 117.22(15) . . ?
C1 O1 In1 115.06(9) . . ?
C27 O2 In1 112.81(9) . . ?
C53 S1 In1 84.92(6) . . ?
C53 S2 In1 84.49(6) . . ?
O1 C1 C2 121.86(13) . . ?
O1 C1 C6 119.01(13) . . ?
C2 C1 C6 119.10(13) . . ?
C3 C2 C1 117.72(14) . . ?
C3 C2 C7 122.38(13) . . ?
C1 C2 C7 119.85(13) . . ?
C2 C3 C4 124.17(14) . . ?
C5 C4 C3 118.47(14) . . ?
C5 C4 C11 123.06(14) . . ?
C3 C4 C11 118.43(14) . . ?
C4 C5 C6 121.10(14) . . ?
N1 C6 C5 124.58(13) . . ?
N1 C6 C1 115.98(13) . . ?
C5 C6 C1 119.43(13) . . ?
C9 C7 C10 107.48(13) . . ?
C9 C7 C2 112.09(13) . . ?
C10 C7 C2 108.55(13) . . ?
C9 C7 C8 107.60(13) . . ?
C10 C7 C8 110.68(14) . . ?
C2 C7 C8 110.41(13) . . ?
C12 C11 C14 109.38(18) . . ?
C12 C11 C4 112.35(14) . . ?
C14 C11 C4 109.96(15) . . ?
C12 C11 C13 107.48(15) . . ?
C14 C11 C13 109.42(17) . . ?
C4 C11 C13 108.18(16) . . ?
C16 C15 C20 121.24(13) . . ?
C16 C15 N1 119.50(12) . . ?
C20 C15 N1 119.25(13) . . ?
C17 C16 C15 117.97(13) . . ?
C17 C16 C21 120.37(14) . . ?
C15 C16 C21 121.54(13) . . ?
C18 C17 C16 121.66(15) . . ?
C19 C18 C17 119.50(15) . . ?
C18 C19 C20 121.59(14) . . ?
C19 C20 C15 117.96(14) . . ?
C19 C20 C24 119.01(14) . . ?
C15 C20 C24 123.03(14) . . ?
C16 C21 C23 112.81(14) . . ?
C16 C21 C22 110.53(13) . . ?
C23 C21 C22 110.11(15) . . ?
C20 C24 C25 111.71(15) . . ?
C20 C24 C26 110.76(16) . . ?
C25 C24 C26 110.45(15) . . ?
O2 C27 C28 122.13(14) . . ?
O2 C27 C32 118.73(13) . . ?
C28 C27 C32 119.14(13) . . ?
C29 C28 C27 117.40(14) . . ?
C29 C28 C33 122.03(14) . . ?
C27 C28 C33 120.56(13) . . ?
C28 C29 C30 124.57(14) . . ?
C31 C30 C29 118.71(14) . . ?
C31 C30 C37 123.48(14) . . ?
C29 C30 C37 117.81(13) . . ?
C30 C31 C32 120.65(14) . . ?
N2 C32 C31 124.71(14) . . ?
N2 C32 C27 115.80(13) . . ?
C31 C32 C27 119.47(13) . . ?
C35 C33 C36 108.51(14) . . ?
C35 C33 C28 111.64(13) . . ?
C36 C33 C28 109.41(14) . . ?
C35 C33 C34 107.12(15) . . ?
C36 C33 C34 110.70(14) . . ?
C28 C33 C34 109.45(13) . . ?
C38 C37 C39 107.97(15) . . ?
C38 C37 C30 111.79(13) . . ?
C39 C37 C30 109.82(13) . . ?
C38 C37 C40 108.92(14) . . ?
C39 C37 C40 109.86(14) . . ?
C30 C37 C40 108.46(13) . . ?
C42 C41 C46 120.92(14) . . ?
C42 C41 N2 120.53(14) . . ?
C46 C41 N2 118.48(13) . . ?
C43 C42 C41 118.41(15) . . ?
C43 C42 C47 119.87(15) . . ?
C41 C42 C47 121.68(14) . . ?
C44 C43 C42 121.39(16) . . ?
C43 C44 C45 119.68(16) . . ?
C44 C45 C46 121.36(16) . . ?
C45 C46 C41 118.16(15) . . ?
C45 C46 C50 119.43(15) . . ?
C41 C46 C50 122.34(14) . . ?
C42 C47 C48 110.84(14) . . ?
C42 C47 C49 111.65(15) . . ?
C48 C47 C49 110.62(15) . . ?
C46 C50 C52 113.42(16) . . ?
C46 C50 C51 109.05(16) . . ?
C52 C50 C51 110.46(16) . . ?
N3 C53 S1 120.16(13) . . ?
N3 C53 S2 120.36(13) . . ?
S1 C53 S2 119.48(9) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1002476'
#######################################################################
#
#                 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_inisqm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H86.50 In N2 O3.50'
_chemical_formula_weight         970.60

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   20.5030(6)
_cell_length_b                   22.1273(6)
_cell_length_c                   25.5483(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8230(10)
_cell_angle_gamma                90.00
_cell_volume                     11094.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    950
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4156
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8840
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94144
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.00
_reflns_number_total             21728
_reflns_number_gt                15504
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21728
_refine_ls_number_parameters     1211
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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
In1A In -0.746025(9) 0.479200(8) 0.200102(8) 0.01943(5) Uani 1 1 d . . .
O1A O -0.64199(9) 0.44815(8) 0.23823(7) 0.0215(5) Uani 1 1 d . . .
O2A O -0.85388(9) 0.45779(8) 0.16398(7) 0.0226(5) Uani 1 1 d . . .
N1A N -0.72089(10) 0.42447(10) 0.13780(9) 0.0208(5) Uani 1 1 d . . .
N2A N -0.77706(11) 0.43367(10) 0.26528(9) 0.0222(6) Uani 1 1 d . . .
C1A C -0.61342(13) 0.42254(11) 0.20483(11) 0.0192(6) Uani 1 1 d . . .
C2A C -0.65480(13) 0.40894(11) 0.14936(11) 0.0187(6) Uani 1 1 d . . .
C3A C -0.62400(13) 0.38260(12) 0.11163(11) 0.0218(7) Uani 1 1 d . . .
H3AA H -0.6510 0.3735 0.0755 0.026 Uiso 1 1 calc R . .
C4A C -0.55597(14) 0.37034(12) 0.12692(11) 0.0235(7) Uani 1 1 d . . .
C5A C -0.51684(13) 0.38223(12) 0.18207(11) 0.0216(7) Uani 1 1 d . . .
H5AA H -0.4697 0.3725 0.1923 0.026 Uiso 1 1 calc R . .
C6A C -0.54255(13) 0.40672(12) 0.22119(11) 0.0209(6) Uani 1 1 d . . .
C7A C -0.51881(14) 0.34490(13) 0.08733(11) 0.0257(7) Uani 1 1 d . . .
C8A C -0.56762(15) 0.33290(15) 0.03040(12) 0.0350(8) Uani 1 1 d . . .
H8AA H -0.5882 0.3711 0.0143 0.053 Uiso 1 1 calc R . .
H8AB H -0.6035 0.3050 0.0334 0.053 Uiso 1 1 calc R . .
H8AC H -0.5424 0.3149 0.0070 0.053 Uiso 1 1 calc R . .
C9A C -0.48360(15) 0.28537(14) 0.11004(13) 0.0339(8) Uani 1 1 d . . .
H9AA H -0.4485 0.2931 0.1446 0.051 Uiso 1 1 calc R . .
H9AB H -0.4625 0.2678 0.0837 0.051 Uiso 1 1 calc R . .
H9AC H -0.5173 0.2571 0.1163 0.051 Uiso 1 1 calc R . .
C10A C -0.46543(15) 0.39082(14) 0.08154(13) 0.0349(8) Uani 1 1 d . . .
H10A H -0.4334 0.3989 0.1176 0.052 Uiso 1 1 calc R . .
H10B H -0.4881 0.4285 0.0662 0.052 Uiso 1 1 calc R . .
H10C H -0.4406 0.3745 0.0572 0.052 Uiso 1 1 calc R . .
C11A C -0.49862(13) 0.41875(12) 0.28001(11) 0.0220(7) Uani 1 1 d . . .
C12A C -0.42554(13) 0.39598(13) 0.28970(12) 0.0275(7) Uani 1 1 d . . .
H12A H -0.4263 0.3526 0.2817 0.041 Uiso 1 1 calc R . .
H12B H -0.3995 0.4030 0.3279 0.041 Uiso 1 1 calc R . .
H12C H -0.4041 0.4177 0.2656 0.041 Uiso 1 1 calc R . .
C13A C -0.49484(15) 0.48708(12) 0.29195(12) 0.0278(7) Uani 1 1 d . . .
H13A H -0.4722 0.5075 0.2679 0.042 Uiso 1 1 calc R . .
H13B H -0.4689 0.4940 0.3302 0.042 Uiso 1 1 calc R . .
H13C H -0.5410 0.5032 0.2853 0.042 Uiso 1 1 calc R . .
C14A C -0.52904(15) 0.38632(13) 0.32054(11) 0.0282(7) Uani 1 1 d . . .
H14A H -0.5304 0.3427 0.3135 0.042 Uiso 1 1 calc R . .
H14B H -0.5754 0.4012 0.3160 0.042 Uiso 1 1 calc R . .
H14C H -0.5008 0.3943 0.3580 0.042 Uiso 1 1 calc R . .
C15A C -0.76817(12) 0.40827(12) 0.08606(11) 0.0218(7) Uani 1 1 d . . .
C16A C -0.79557(14) 0.34969(13) 0.07785(12) 0.0267(7) Uani 1 1 d . . .
C17A C -0.84457(14) 0.33709(14) 0.02903(12) 0.0317(8) Uani 1 1 d . . .
H17A H -0.8628 0.2974 0.0227 0.038 Uiso 1 1 calc R . .
C18A C -0.86763(14) 0.38047(14) -0.01061(12) 0.0315(8) Uani 1 1 d . . .
H18A H -0.9019 0.3711 -0.0435 0.038 Uiso 1 1 calc R . .
C19A C -0.84024(14) 0.43781(14) -0.00182(12) 0.0298(8) Uani 1 1 d . . .
H19A H -0.8560 0.4677 -0.0293 0.036 Uiso 1 1 calc R . .
C20A C -0.79010(13) 0.45324(12) 0.04607(11) 0.0215(6) Uani 1 1 d . . .
C21A C -0.77394(14) 0.30046(13) 0.12118(12) 0.0296(8) Uani 1 1 d . . .
H21A H -0.7409 0.3187 0.1541 0.035 Uiso 1 1 calc R . .
C22A C -0.73777(19) 0.24821(15) 0.10160(16) 0.0492(10) Uani 1 1 d . . .
H22A H -0.6979 0.2637 0.0921 0.074 Uiso 1 1 calc R . .
H22B H -0.7692 0.2294 0.0694 0.074 Uiso 1 1 calc R . .
H22C H -0.7232 0.2181 0.1308 0.074 Uiso 1 1 calc R . .
C23A C -0.83509(16) 0.27699(15) 0.13848(14) 0.0402(9) Uani 1 1 d . . .
H23A H -0.8571 0.3108 0.1515 0.060 Uiso 1 1 calc R . .
H23B H -0.8194 0.2473 0.1679 0.060 Uiso 1 1 calc R . .
H23C H -0.8678 0.2579 0.1071 0.060 Uiso 1 1 calc R . .
C24A C -0.76118(14) 0.51639(13) 0.05319(12) 0.0271(7) Uani 1 1 d . . .
H24A H -0.7259 0.5181 0.0896 0.033 Uiso 1 1 calc R . .
C25A C -0.81591(17) 0.56304(15) 0.05376(14) 0.0415(9) Uani 1 1 d . . .
H25A H -0.8355 0.5538 0.0836 0.062 Uiso 1 1 calc R . .
H25B H -0.8519 0.5618 0.0188 0.062 Uiso 1 1 calc R . .
H25C H -0.7955 0.6034 0.0593 0.062 Uiso 1 1 calc R . .
C26A C -0.72593(18) 0.53177(15) 0.00954(13) 0.0408(9) Uani 1 1 d . . .
H26A H -0.6902 0.5019 0.0107 0.061 Uiso 1 1 calc R . .
H26B H -0.7056 0.5721 0.0166 0.061 Uiso 1 1 calc R . .
H26C H -0.7595 0.5311 -0.0267 0.061 Uiso 1 1 calc R . .
C27A C -0.88464(13) 0.43812(12) 0.19803(11) 0.0206(6) Uani 1 1 d . . .
C28A C -0.84486(13) 0.42404(12) 0.25378(11) 0.0207(6) Uani 1 1 d . . .
C29A C -0.87705(13) 0.40244(12) 0.29249(11) 0.0231(7) Uani 1 1 d . . .
H29A H -0.8504 0.3935 0.3288 0.028 Uiso 1 1 calc R . .
C30A C -0.94558(13) 0.39444(12) 0.27805(11) 0.0226(7) Uani 1 1 d . . .
C31A C -0.98486(13) 0.40766(13) 0.22263(11) 0.0244(7) Uani 1 1 d . . .
H31A H -1.0327 0.4014 0.2128 0.029 Uiso 1 1 calc R . .
C32A C -0.95710(13) 0.42878(12) 0.18300(11) 0.0216(7) Uani 1 1 d . . .
C33A C -0.98401(13) 0.37199(13) 0.31773(11) 0.0253(7) Uani 1 1 d . . .
C34A C -0.93560(15) 0.36253(14) 0.37505(12) 0.0315(8) Uani 1 1 d . . .
H34A H -0.9122 0.4006 0.3884 0.047 Uiso 1 1 calc R . .
H34B H -0.9019 0.3316 0.3738 0.047 Uiso 1 1 calc R . .
H34C H -0.9616 0.3494 0.3997 0.047 Uiso 1 1 calc R . .
C35A C -1.03770(14) 0.41851(14) 0.32064(13) 0.0320(8) Uani 1 1 d . . .
H35A H -1.0161 0.4582 0.3298 0.048 Uiso 1 1 calc R . .
H35B H -1.0589 0.4065 0.3488 0.048 Uiso 1 1 calc R . .
H35C H -1.0726 0.4208 0.2852 0.048 Uiso 1 1 calc R . .
C36A C -1.01858(15) 0.31156(13) 0.29645(13) 0.0335(8) Uani 1 1 d . . .
H36A H -1.0423 0.2962 0.3219 0.050 Uiso 1 1 calc R . .
H36B H -0.9840 0.2823 0.2934 0.050 Uiso 1 1 calc R . .
H36C H -1.0514 0.3177 0.2604 0.050 Uiso 1 1 calc R . .
C37A C -1.00080(14) 0.44280(13) 0.12498(11) 0.0257(7) Uani 1 1 d . . .
C38A C -1.07648(14) 0.42987(15) 0.11753(12) 0.0327(8) Uani 1 1 d . . .
H38A H -1.0928 0.4556 0.1423 0.049 Uiso 1 1 calc R . .
H38B H -1.0822 0.3873 0.1259 0.049 Uiso 1 1 calc R . .
H38C H -1.1027 0.4384 0.0797 0.049 Uiso 1 1 calc R . .
C39A C -0.97794(15) 0.40250(14) 0.08416(12) 0.0301(8) Uani 1 1 d . . .
H39A H -0.9296 0.4096 0.0881 0.045 Uiso 1 1 calc R . .
H39B H -1.0049 0.4124 0.0468 0.045 Uiso 1 1 calc R . .
H39C H -0.9848 0.3599 0.0917 0.045 Uiso 1 1 calc R . .
C40A C -0.99372(15) 0.50967(13) 0.11148(12) 0.0312(8) Uani 1 1 d . . .
H40A H -0.9458 0.5187 0.1152 0.047 Uiso 1 1 calc R . .
H40B H -1.0095 0.5351 0.1368 0.047 Uiso 1 1 calc R . .
H40C H -1.0213 0.5179 0.0739 0.047 Uiso 1 1 calc R . .
C41A C -0.73210(13) 0.41710(13) 0.31734(11) 0.0232(7) Uani 1 1 d . . .
C42A C -0.70483(13) 0.46251(13) 0.35587(11) 0.0258(7) Uani 1 1 d . . .
C43A C -0.65990(14) 0.44540(15) 0.40579(12) 0.0306(8) Uani 1 1 d . . .
H43A H -0.6408 0.4754 0.4325 0.037 Uiso 1 1 calc R . .
C44A C -0.64277(15) 0.38579(16) 0.41700(13) 0.0361(8) Uani 1 1 d . . .
H44A H -0.6125 0.3749 0.4515 0.043 Uiso 1 1 calc R . .
C45A C -0.66892(14) 0.34195(15) 0.37904(12) 0.0328(8) Uani 1 1 d . . .
H45A H -0.6561 0.3010 0.3874 0.039 Uiso 1 1 calc R . .
C46A C -0.71423(13) 0.35612(13) 0.32801(12) 0.0274(7) Uani 1 1 d . . .
C47A C -0.72553(14) 0.52860(13) 0.34406(12) 0.0276(7) Uani 1 1 d . . .
H47A H -0.7453 0.5324 0.3035 0.033 Uiso 1 1 calc R . .
C48A C -0.7820(2) 0.54520(18) 0.36957(18) 0.0661(12) Uani 1 1 d . . .
H48A H -0.7968 0.5869 0.3598 0.099 Uiso 1 1 calc R . .
H48B H -0.7648 0.5416 0.4094 0.099 Uiso 1 1 calc R . .
H48C H -0.8207 0.5178 0.3558 0.099 Uiso 1 1 calc R . .
C49A C -0.66614(18) 0.57131(17) 0.36069(17) 0.0559(12) Uani 1 1 d . . .
H49A H -0.6315 0.5591 0.3432 0.084 Uiso 1 1 calc R . .
H49B H -0.6466 0.5703 0.4005 0.084 Uiso 1 1 calc R . .
H49C H -0.6816 0.6124 0.3492 0.084 Uiso 1 1 calc R . .
C50A C -0.73955(15) 0.30653(13) 0.28573(13) 0.0325(8) Uani 1 1 d . . .
H50A H -0.7714 0.3256 0.2526 0.039 Uiso 1 1 calc R . .
C51A C -0.68062(15) 0.27871(14) 0.26848(13) 0.0340(8) Uani 1 1 d . . .
H51A H -0.6572 0.3104 0.2541 0.051 Uiso 1 1 calc R . .
H51B H -0.6985 0.2483 0.2401 0.051 Uiso 1 1 calc R . .
H51C H -0.6485 0.2596 0.3002 0.051 Uiso 1 1 calc R . .
C52A C -0.77950(17) 0.25807(15) 0.30615(16) 0.0472(10) Uani 1 1 d . . .
H52A H -0.8188 0.2766 0.3143 0.071 Uiso 1 1 calc R . .
H52B H -0.7500 0.2394 0.3394 0.071 Uiso 1 1 calc R . .
H52C H -0.7953 0.2271 0.2779 0.071 Uiso 1 1 calc R . .
C53A C -0.74197(14) 0.57660(12) 0.20012(11) 0.0243(7) Uani 1 1 d . . .
H53A H -0.7043 0.5904 0.2317 0.029 Uiso 1 1 calc R . .
H53B H -0.7322 0.5905 0.1664 0.029 Uiso 1 1 calc R . .
C54A C -0.80918(15) 0.60516(13) 0.20332(13) 0.0336(8) Uani 1 1 d . . .
H54A H -0.8056 0.6493 0.2023 0.050 Uiso 1 1 calc R . .
H54B H -0.8180 0.5929 0.2375 0.050 Uiso 1 1 calc R . .
H54C H -0.8466 0.5915 0.1722 0.050 Uiso 1 1 calc R . .
In1B In -0.262691(9) 0.221423(8) 0.205428(8) 0.01969(5) Uani 1 1 d . . .
O1B O -0.35093(9) 0.18970(8) 0.22986(7) 0.0229(5) Uani 1 1 d . . .
O2B O -0.17001(9) 0.20134(8) 0.18265(7) 0.0236(5) Uani 1 1 d . . .
N1B N -0.31979(11) 0.16429(10) 0.13795(9) 0.0203(5) Uani 1 1 d . . .
N2B N -0.19440(11) 0.17816(10) 0.27758(9) 0.0209(5) Uani 1 1 d . . .
C1B C -0.39731(13) 0.16370(11) 0.19150(11) 0.0194(6) Uani 1 1 d . . .
C2B C -0.38284(13) 0.14961(12) 0.14010(11) 0.0200(6) Uani 1 1 d . . .
C3B C -0.43471(14) 0.12428(12) 0.09575(11) 0.0227(7) Uani 1 1 d . . .
H3BA H -0.4251 0.1159 0.0623 0.027 Uiso 1 1 calc R . .
C4B C -0.49752(13) 0.11201(12) 0.10058(11) 0.0226(7) Uani 1 1 d . . .
C5B C -0.50926(14) 0.12200(12) 0.15222(11) 0.0249(7) Uani 1 1 d . . .
H5BA H -0.5524 0.1105 0.1559 0.030 Uiso 1 1 calc R . .
C6B C -0.46285(13) 0.14701(12) 0.19724(11) 0.0225(7) Uani 1 1 d . . .
C7B C -0.55574(14) 0.08901(13) 0.05253(11) 0.0267(7) Uani 1 1 d . . .
C8B C -0.57542(15) 0.02496(13) 0.06524(13) 0.0333(8) Uani 1 1 d . . .
H8BA H -0.5361 -0.0019 0.0705 0.050 Uiso 1 1 calc R . .
H8BB H -0.6130 0.0102 0.0347 0.050 Uiso 1 1 calc R . .
H8BC H -0.5898 0.0257 0.0986 0.050 Uiso 1 1 calc R . .
C9B C -0.61751(14) 0.13170(14) 0.04461(13) 0.0334(8) Uani 1 1 d . . .
H9BA H -0.6333 0.1306 0.0773 0.050 Uiso 1 1 calc R . .
H9BB H -0.6544 0.1185 0.0128 0.050 Uiso 1 1 calc R . .
H9BC H -0.6040 0.1730 0.0386 0.050 Uiso 1 1 calc R . .
C10B C -0.53527(15) 0.08807(15) -0.00041(12) 0.0323(8) Uani 1 1 d . . .
H10D H -0.4962 0.0611 0.0039 0.049 Uiso 1 1 calc R . .
H10E H -0.5229 0.1290 -0.0087 0.049 Uiso 1 1 calc R . .
H10F H -0.5736 0.0735 -0.0304 0.049 Uiso 1 1 calc R . .
C11B C -0.47906(14) 0.15968(13) 0.25082(12) 0.0270(7) Uani 1 1 d . . .
C12B C -0.47858(15) 0.22800(14) 0.26119(12) 0.0322(8) Uani 1 1 d . . .
H12D H -0.5125 0.2477 0.2309 0.048 Uiso 1 1 calc R . .
H12E H -0.4333 0.2443 0.2639 0.048 Uiso 1 1 calc R . .
H12F H -0.4897 0.2357 0.2954 0.048 Uiso 1 1 calc R . .
C13B C -0.42698(16) 0.12811(14) 0.29910(12) 0.0334(8) Uani 1 1 d . . .
H13D H -0.4314 0.0842 0.2945 0.050 Uiso 1 1 calc R . .
H13E H -0.4357 0.1397 0.3335 0.050 Uiso 1 1 calc R . .
H13F H -0.3808 0.1404 0.3000 0.050 Uiso 1 1 calc R . .
C14B C -0.55016(15) 0.13627(16) 0.24974(13) 0.0400(9) Uani 1 1 d . . .
H14D H -0.5849 0.1570 0.2207 0.060 Uiso 1 1 calc R . .
H14E H -0.5582 0.1443 0.2851 0.060 Uiso 1 1 calc R . .
H14F H -0.5526 0.0927 0.2427 0.060 Uiso 1 1 calc R . .
C15B C -0.29929(13) 0.14413(12) 0.09161(11) 0.0217(7) Uani 1 1 d . . .
C16B C -0.27663(13) 0.08424(13) 0.09094(11) 0.0240(7) Uani 1 1 d . . .
C17B C -0.25780(15) 0.06515(14) 0.04509(12) 0.0320(8) Uani 1 1 d . . .
H17B H -0.2433 0.0246 0.0434 0.038 Uiso 1 1 calc R . .
C18B C -0.25994(15) 0.10385(15) 0.00246(13) 0.0360(8) Uani 1 1 d . . .
H18B H -0.2471 0.0900 -0.0284 0.043 Uiso 1 1 calc R . .
C19B C -0.28079(15) 0.16279(15) 0.00467(12) 0.0337(8) Uani 1 1 d . . .
H19B H -0.2811 0.1895 -0.0245 0.040 Uiso 1 1 calc R . .
C20B C -0.30145(14) 0.18410(13) 0.04871(11) 0.0261(7) Uani 1 1 d . . .
C21B C -0.27247(14) 0.04060(13) 0.13775(12) 0.0289(7) Uani 1 1 d . . .
H21B H -0.2859 0.0631 0.1670 0.035 Uiso 1 1 calc R . .
C22B C -0.32219(16) -0.01235(14) 0.11942(15) 0.0397(9) Uani 1 1 d . . .
H22D H -0.3688 0.0032 0.1061 0.060 Uiso 1 1 calc R . .
H22E H -0.3186 -0.0395 0.1504 0.060 Uiso 1 1 calc R . .
H22F H -0.3109 -0.0346 0.0900 0.060 Uiso 1 1 calc R . .
C23B C -0.19970(15) 0.01773(15) 0.16229(14) 0.0381(9) Uani 1 1 d . . .
H23D H -0.1692 0.0521 0.1753 0.057 Uiso 1 1 calc R . .
H23E H -0.1851 -0.0043 0.1343 0.057 Uiso 1 1 calc R . .
H23F H -0.1981 -0.0094 0.1930 0.057 Uiso 1 1 calc R . .
C24B C -0.32694(17) 0.24820(14) 0.04856(13) 0.0376(8) Uani 1 1 d . . .
H24B H -0.3404 0.2539 0.0829 0.045 Uiso 1 1 calc R . .
C25B C -0.2722(2) 0.29485(17) 0.04893(18) 0.0697(12) Uani 1 1 d . . .
H25D H -0.2333 0.2890 0.0815 0.105 Uiso 1 1 calc R . .
H25E H -0.2908 0.3356 0.0496 0.105 Uiso 1 1 calc R . .
H25F H -0.2573 0.2900 0.0160 0.105 Uiso 1 1 calc R . .
C26B C -0.3911(2) 0.25735(19) 0.00023(14) 0.0624(12) Uani 1 1 d . . .
H26D H -0.4262 0.2284 0.0029 0.094 Uiso 1 1 calc R . .
H26E H -0.3799 0.2509 -0.0341 0.094 Uiso 1 1 calc R . .
H26F H -0.4081 0.2986 0.0011 0.094 Uiso 1 1 calc R . .
C27B C -0.11996(13) 0.18017(12) 0.22155(11) 0.0208(6) Uani 1 1 d . . .
C28B C -0.13113(13) 0.16718(11) 0.27444(11) 0.0202(6) Uani 1 1 d . . .
C29B C -0.07716(13) 0.14557(12) 0.31854(11) 0.0219(7) Uani 1 1 d . . .
H29B H -0.0847 0.1382 0.3530 0.026 Uiso 1 1 calc R . .
C30B C -0.01434(13) 0.13516(12) 0.31209(11) 0.0219(7) Uani 1 1 d . . .
C31B C -0.00483(13) 0.14601(12) 0.25960(11) 0.0236(7) Uani 1 1 d . . .
H31B H 0.0387 0.1373 0.2553 0.028 Uiso 1 1 calc R . .
C32B C -0.05374(13) 0.16797(12) 0.21503(11) 0.0213(6) Uani 1 1 d . . .
C33B C 0.04631(13) 0.11342(13) 0.35941(11) 0.0245(7) Uani 1 1 d . . .
C34B C 0.07029(15) 0.05170(14) 0.34496(13) 0.0334(8) Uani 1 1 d . . .
H34D H 0.0325 0.0228 0.3381 0.050 Uiso 1 1 calc R . .
H34E H 0.1081 0.0373 0.3755 0.050 Uiso 1 1 calc R . .
H34F H 0.0855 0.0555 0.3121 0.050 Uiso 1 1 calc R . .
C35B C 0.02736(15) 0.10691(15) 0.41261(12) 0.0318(8) Uani 1 1 d . . .
H35D H -0.0074 0.0754 0.4084 0.048 Uiso 1 1 calc R . .
H35E H 0.0094 0.1454 0.4215 0.048 Uiso 1 1 calc R . .
H35F H 0.0679 0.0957 0.4422 0.048 Uiso 1 1 calc R . .
C36B C 0.10501(14) 0.15941(14) 0.36772(13) 0.0334(8) Uani 1 1 d . . .
H36D H 0.0894 0.1992 0.3759 0.050 Uiso 1 1 calc R . .
H36E H 0.1193 0.1618 0.3343 0.050 Uiso 1 1 calc R . .
H36F H 0.1436 0.1464 0.3982 0.050 Uiso 1 1 calc R . .
C37B C -0.04067(13) 0.18062(13) 0.16027(11) 0.0245(7) Uani 1 1 d . . .
C38B C -0.08937(15) 0.14321(14) 0.11415(12) 0.0307(8) Uani 1 1 d . . .
H38D H -0.0826 0.1001 0.1227 0.046 Uiso 1 1 calc R . .
H38E H -0.0797 0.1516 0.0795 0.046 Uiso 1 1 calc R . .
H38F H -0.1366 0.1543 0.1110 0.046 Uiso 1 1 calc R . .
C39B C -0.04861(15) 0.24815(13) 0.14682(12) 0.0317(8) Uani 1 1 d . . .
H39D H -0.0170 0.2712 0.1761 0.048 Uiso 1 1 calc R . .
H39E H -0.0955 0.2607 0.1435 0.048 Uiso 1 1 calc R . .
H39F H -0.0384 0.2558 0.1122 0.048 Uiso 1 1 calc R . .
C40B C 0.03197(15) 0.16194(16) 0.16108(13) 0.0374(9) Uani 1 1 d . . .
H40D H 0.0652 0.1841 0.1901 0.056 Uiso 1 1 calc R . .
H40E H 0.0392 0.1714 0.1257 0.056 Uiso 1 1 calc R . .
H40F H 0.0378 0.1184 0.1680 0.056 Uiso 1 1 calc R . .
C41B C -0.21026(12) 0.16334(12) 0.32728(11) 0.0216(7) Uani 1 1 d . . .
C42B C -0.21222(13) 0.20999(13) 0.36483(11) 0.0250(7) Uani 1 1 d . . .
C43B C -0.22685(15) 0.19468(15) 0.41239(12) 0.0330(8) Uani 1 1 d . . .
H43B H -0.2289 0.2256 0.4376 0.040 Uiso 1 1 calc R . .
C44B C -0.23883(15) 0.13482(15) 0.42458(13) 0.0329(8) Uani 1 1 d . . .
H44B H -0.2477 0.1251 0.4581 0.039 Uiso 1 1 calc R . .
C45B C -0.23763(15) 0.09014(14) 0.38726(13) 0.0345(8) Uani 1 1 d . . .
H45B H -0.2468 0.0496 0.3951 0.041 Uiso 1 1 calc R . .
C46B C -0.22334(13) 0.10288(13) 0.33819(12) 0.0257(7) Uani 1 1 d . . .
C47B C -0.19779(15) 0.27516(13) 0.35348(12) 0.0297(7) Uani 1 1 d . . .
H47B H -0.1867 0.2764 0.3179 0.036 Uiso 1 1 calc R . .
C48B C -0.26116(19) 0.31464(15) 0.34777(16) 0.0507(10) Uani 1 1 d . . .
H48D H -0.2985 0.3002 0.3169 0.076 Uiso 1 1 calc R . .
H48E H -0.2506 0.3567 0.3414 0.076 Uiso 1 1 calc R . .
H48F H -0.2748 0.3122 0.3814 0.076 Uiso 1 1 calc R . .
C49B C -0.13589(18) 0.29861(17) 0.39788(13) 0.0471(10) Uani 1 1 d . . .
H49D H -0.0961 0.2736 0.3988 0.071 Uiso 1 1 calc R . .
H49E H -0.1450 0.2967 0.4334 0.071 Uiso 1 1 calc R . .
H49F H -0.1268 0.3406 0.3899 0.071 Uiso 1 1 calc R . .
C50B C -0.22261(15) 0.05201(13) 0.29840(13) 0.0309(8) Uani 1 1 d . . .
H50B H -0.2078 0.0693 0.2675 0.037 Uiso 1 1 calc R . .
C51B C -0.17211(16) 0.00196(15) 0.32530(15) 0.0422(9) Uani 1 1 d . . .
H51D H -0.1266 0.0194 0.3405 0.063 Uiso 1 1 calc R . .
H51E H -0.1707 -0.0286 0.2979 0.063 Uiso 1 1 calc R . .
H51F H -0.1868 -0.0169 0.3547 0.063 Uiso 1 1 calc R . .
C52B C -0.29444(15) 0.02603(14) 0.27487(14) 0.0362(8) Uani 1 1 d . . .
H52D H -0.3250 0.0577 0.2548 0.054 Uiso 1 1 calc R . .
H52E H -0.3111 0.0111 0.3048 0.054 Uiso 1 1 calc R . .
H52F H -0.2931 -0.0073 0.2500 0.054 Uiso 1 1 calc R . .
C53B C -0.27372(14) 0.31904(13) 0.19693(13) 0.0292(8) Uani 1 1 d . . .
H53C H -0.3038 0.3285 0.1600 0.035 Uiso 1 1 calc R . .
H53D H -0.2961 0.3342 0.2238 0.035 Uiso 1 1 calc R . .
C54B C -0.20642(17) 0.35199(15) 0.20536(17) 0.0496(11) Uani 1 1 d . . .
H54D H -0.2152 0.3948 0.1962 0.074 Uiso 1 1 calc R . .
H54E H -0.1815 0.3342 0.1817 0.074 Uiso 1 1 calc R . .
H54F H -0.1791 0.3482 0.2437 0.074 Uiso 1 1 calc R . .
O1S O -0.57216(13) 0.25916(13) 0.48534(12) 0.0830(11) Uani 1 1 d D . .
O2S O -0.45021(15) 0.23295(15) 0.41840(15) 0.1102(14) Uani 1 1 d D . .
C1S C -0.62918(18) 0.2290(2) 0.49502(18) 0.0716(14) Uani 1 1 d D . .
H1SA H -0.6530 0.2568 0.5131 0.107 Uiso 1 1 calc R . .
H1SB H -0.6133 0.1938 0.5185 0.107 Uiso 1 1 calc R . .
H1SC H -0.6604 0.2158 0.4601 0.107 Uiso 1 1 calc R . .
C2S C -0.54120(18) 0.22219(18) 0.45260(18) 0.0908(16) Uani 1 1 d DU . .
H2SA H -0.5734 0.2125 0.4165 0.109 Uiso 1 1 calc R . .
H2SB H -0.5218 0.1844 0.4716 0.109 Uiso 1 1 calc R . .
C3S C -0.4863(2) 0.26614(19) 0.44806(19) 0.0972(17) Uani 1 1 d DU . .
H3SA H -0.5064 0.3032 0.4282 0.117 Uiso 1 1 calc R . .
H3SB H -0.4564 0.2775 0.4846 0.117 Uiso 1 1 calc R . .
C4S C -0.39330(18) 0.2663(2) 0.4118(2) 0.0905(17) Uani 1 1 d D . .
H4SA H -0.3652 0.2399 0.3964 0.136 Uiso 1 1 calc R . .
H4SB H -0.3660 0.2815 0.4475 0.136 Uiso 1 1 calc R . .
H4SC H -0.4097 0.3004 0.3871 0.136 Uiso 1 1 calc R . .
O3S O -0.5614(2) 0.5312(3) 0.5073(2) 0.151(2) Uani 0.50 1 d PDU A -1
O4S O -0.4292(2) 0.4442(3) 0.4973(3) 0.151(2) Uani 0.50 1 d PDU A -1
C5S C -0.6046(3) 0.5332(5) 0.5427(3) 0.069(3) Uani 0.50 1 d PDU A -1
H5SA H -0.6377 0.5660 0.5312 0.104 Uiso 0.50 1 calc PR A -1
H5SB H -0.5768 0.5402 0.5804 0.104 Uiso 0.50 1 calc PR A -1
H5SC H -0.6288 0.4947 0.5406 0.104 Uiso 0.50 1 calc PR A -1
C6S C -0.5106(2) 0.4848(3) 0.5165(2) 0.069(3) Uani 0.50 1 d PDU A -1
H6SA H -0.5317 0.4445 0.5164 0.083 Uiso 0.50 1 calc PR A -1
H6SB H -0.4759 0.4908 0.5523 0.083 Uiso 0.50 1 calc PR A -1
C7S C -0.4778(3) 0.4894(4) 0.4701(3) 0.105(4) Uani 0.50 1 d PDU A -1
H7SA H -0.5080 0.4763 0.4342 0.126 Uiso 0.50 1 calc PR A -1
H7SB H -0.4573 0.5293 0.4674 0.126 Uiso 0.50 1 calc PR A -1
C8S C -0.3737(4) 0.4312(8) 0.4753(5) 0.164(6) Uani 0.50 1 d PDU A -1
H8SA H -0.3493 0.3953 0.4933 0.246 Uiso 0.50 1 calc PR A -1
H8SB H -0.3424 0.4657 0.4816 0.246 Uiso 0.50 1 calc PR A -1
H8SC H -0.3915 0.4238 0.4359 0.246 Uiso 0.50 1 calc PR A -1


_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
In1A C53A 2.157(3) . ?
In1A N1A 2.177(2) . ?
In1A O1A 2.1836(17) . ?
In1A O2A 2.1874(17) . ?
In1A N2A 2.192(2) . ?
O1A C1A 1.297(3) . ?
O2A C27A 1.289(3) . ?
N1A C2A 1.345(3) . ?
N1A C15A 1.440(3) . ?
N2A C28A 1.352(3) . ?
N2A C41A 1.429(3) . ?
C1A C6A 1.434(4) . ?
C1A C2A 1.457(3) . ?
C2A C3A 1.421(4) . ?
C3A C4A 1.362(4) . ?
C4A C5A 1.430(4) . ?
C4A C7A 1.538(4) . ?
C5A C6A 1.370(4) . ?
C6A C11A 1.535(4) . ?
C7A C8A 1.531(4) . ?
C7A C10A 1.532(4) . ?
C7A C9A 1.533(4) . ?
C11A C12A 1.532(4) . ?
C11A C14A 1.533(4) . ?
C11A C13A 1.540(4) . ?
C15A C20A 1.404(4) . ?
C15A C16A 1.404(4) . ?
C16A C17A 1.385(4) . ?
C16A C21A 1.525(4) . ?
C17A C18A 1.376(4) . ?
C18A C19A 1.379(4) . ?
C19A C20A 1.394(4) . ?
C20A C24A 1.508(4) . ?
C21A C22A 1.533(5) . ?
C21A C23A 1.535(4) . ?
C24A C25A 1.528(4) . ?
C24A C26A 1.532(5) . ?
C27A C32A 1.438(4) . ?
C27A C28A 1.456(4) . ?
C28A C29A 1.421(4) . ?
C29A C30A 1.357(4) . ?
C30A C31A 1.442(4) . ?
C30A C33A 1.535(4) . ?
C31A C32A 1.379(4) . ?
C32A C37A 1.526(4) . ?
C33A C35A 1.525(4) . ?
C33A C34A 1.527(4) . ?
C33A C36A 1.537(4) . ?
C37A C38A 1.534(4) . ?
C37A C40A 1.536(4) . ?
C37A C39A 1.544(4) . ?
C41A C46A 1.404(4) . ?
C41A C42A 1.405(4) . ?
C42A C43A 1.392(4) . ?
C42A C47A 1.528(4) . ?
C43A C44A 1.374(5) . ?
C44A C45A 1.367(4) . ?
C45A C46A 1.400(4) . ?
C46A C50A 1.522(4) . ?
C47A C49A 1.502(4) . ?
C47A C48A 1.529(5) . ?
C50A C52A 1.530(5) . ?
C50A C51A 1.530(4) . ?
C53A C54A 1.540(4) . ?
In1B C53B 2.176(3) . ?
In1B N1B 2.185(2) . ?
In1B N2B 2.187(2) . ?
In1B O2B 2.1878(19) . ?
In1B O1B 2.1930(19) . ?
O1B C1B 1.287(3) . ?
O2B C27B 1.292(3) . ?
N1B C2B 1.350(3) . ?
N1B C15B 1.437(4) . ?
N2B C28B 1.345(3) . ?
N2B C41B 1.437(4) . ?
C1B C6B 1.441(4) . ?
C1B C2B 1.461(4) . ?
C2B C3B 1.425(3) . ?
C3B C4B 1.356(4) . ?
C4B C5B 1.425(4) . ?
C4B C7B 1.531(4) . ?
C5B C6B 1.379(4) . ?
C6B C11B 1.525(4) . ?
C7B C10B 1.528(4) . ?
C7B C8B 1.534(4) . ?
C7B C9B 1.546(4) . ?
C11B C12B 1.534(4) . ?
C11B C14B 1.540(4) . ?
C11B C13B 1.545(4) . ?
C15B C20B 1.399(4) . ?
C15B C16B 1.406(4) . ?
C16B C17B 1.401(4) . ?
C16B C21B 1.520(4) . ?
C17B C18B 1.376(4) . ?
C18B C19B 1.379(5) . ?
C19B C20B 1.394(4) . ?
C20B C24B 1.511(4) . ?
C21B C23B 1.528(4) . ?
C21B C22B 1.535(4) . ?
C24B C25B 1.523(5) . ?
C24B C26B 1.535(5) . ?
C27B C32B 1.440(4) . ?
C27B C28B 1.463(4) . ?
C28B C29B 1.415(4) . ?
C29B C30B 1.364(4) . ?
C30B C31B 1.430(4) . ?
C30B C33B 1.539(4) . ?
C31B C32B 1.370(4) . ?
C32B C37B 1.525(4) . ?
C33B C35B 1.525(4) . ?
C33B C34B 1.532(4) . ?
C33B C36B 1.543(4) . ?
C37B C39B 1.531(4) . ?
C37B C40B 1.540(4) . ?
C37B C38B 1.546(4) . ?
C41B C46B 1.408(4) . ?
C41B C42B 1.418(4) . ?
C42B C43B 1.376(4) . ?
C42B C47B 1.517(4) . ?
C43B C44B 1.399(5) . ?
C44B C45B 1.379(5) . ?
C45B C46B 1.396(4) . ?
C46B C50B 1.520(4) . ?
C47B C49B 1.528(4) . ?
C47B C48B 1.537(4) . ?
C50B C52B 1.532(4) . ?
C50B C51B 1.536(4) . ?
C53B C54B 1.520(4) . ?
O1S C1S 1.428(4) . ?
O1S C2S 1.442(4) . ?
O2S C3S 1.409(4) . ?
O2S C4S 1.431(4) . ?
C2S C3S 1.517(4) . ?
O3S C6S 1.433(4) . ?
O3S C5S 1.439(5) . ?
O4S C8S 1.437(5) . ?
O4S C7S 1.441(5) . ?
C6S C7S 1.526(5) . ?

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
C53A In1A N1A 122.59(10) . . ?
C53A In1A O1A 106.36(8) . . ?
N1A In1A O1A 75.16(7) . . ?
C53A In1A O2A 104.52(9) . . ?
N1A In1A O2A 89.73(7) . . ?
O1A In1A O2A 149.07(7) . . ?
C53A In1A N2A 118.60(10) . . ?
N1A In1A N2A 118.80(8) . . ?
O1A In1A N2A 88.70(7) . . ?
O2A In1A N2A 74.98(7) . . ?
C1A O1A In1A 114.39(15) . . ?
C27A O2A In1A 114.88(15) . . ?
C2A N1A C15A 120.4(2) . . ?
C2A N1A In1A 114.71(17) . . ?
C15A N1A In1A 124.80(16) . . ?
C28A N2A C41A 120.5(2) . . ?
C28A N2A In1A 114.44(17) . . ?
C41A N2A In1A 125.02(17) . . ?
O1A C1A C6A 121.8(2) . . ?
O1A C1A C2A 118.9(2) . . ?
C6A C1A C2A 119.3(2) . . ?
N1A C2A C3A 124.9(2) . . ?
N1A C2A C1A 115.3(2) . . ?
C3A C2A C1A 119.8(2) . . ?
C4A C3A C2A 120.4(2) . . ?
C3A C4A C5A 118.8(3) . . ?
C3A C4A C7A 123.0(2) . . ?
C5A C4A C7A 118.2(2) . . ?
C6A C5A C4A 124.6(2) . . ?
C5A C6A C1A 117.1(2) . . ?
C5A C6A C11A 122.8(2) . . ?
C1A C6A C11A 120.1(2) . . ?
C8A C7A C10A 108.2(2) . . ?
C8A C7A C9A 108.5(2) . . ?
C10A C7A C9A 109.6(2) . . ?
C8A C7A C4A 112.1(2) . . ?
C10A C7A C4A 108.9(2) . . ?
C9A C7A C4A 109.5(2) . . ?
C12A C11A C14A 107.9(2) . . ?
C12A C11A C6A 111.7(2) . . ?
C14A C11A C6A 110.0(2) . . ?
C12A C11A C13A 107.5(2) . . ?
C14A C11A C13A 109.4(2) . . ?
C6A C11A C13A 110.2(2) . . ?
C20A C15A C16A 121.0(2) . . ?
C20A C15A N1A 118.7(2) . . ?
C16A C15A N1A 120.1(2) . . ?
C17A C16A C15A 118.4(3) . . ?
C17A C16A C21A 119.5(3) . . ?
C15A C16A C21A 122.1(2) . . ?
C18A C17A C16A 121.9(3) . . ?
C17A C18A C19A 119.0(3) . . ?
C18A C19A C20A 122.0(3) . . ?
C19A C20A C15A 117.7(3) . . ?
C19A C20A C24A 119.8(2) . . ?
C15A C20A C24A 122.5(2) . . ?
C16A C21A C22A 111.6(3) . . ?
C16A C21A C23A 111.1(2) . . ?
C22A C21A C23A 110.6(3) . . ?
C20A C24A C25A 111.3(2) . . ?
C20A C24A C26A 111.7(2) . . ?
C25A C24A C26A 111.1(3) . . ?
O2A C27A C32A 122.5(2) . . ?
O2A C27A C28A 119.2(2) . . ?
C32A C27A C28A 118.3(2) . . ?
N2A C28A C29A 123.9(2) . . ?
N2A C28A C27A 115.4(2) . . ?
C29A C28A C27A 120.7(2) . . ?
C30A C29A C28A 120.5(2) . . ?
C29A C30A C31A 118.7(3) . . ?
C29A C30A C33A 123.5(2) . . ?
C31A C30A C33A 117.8(2) . . ?
C32A C31A C30A 123.9(2) . . ?
C31A C32A C27A 117.8(2) . . ?
C31A C32A C37A 122.1(2) . . ?
C27A C32A C37A 120.1(2) . . ?
C35A C33A C34A 108.9(2) . . ?
C35A C33A C30A 109.2(2) . . ?
C34A C33A C30A 111.2(2) . . ?
C35A C33A C36A 109.8(2) . . ?
C34A C33A C36A 109.0(2) . . ?
C30A C33A C36A 108.7(2) . . ?
C32A C37A C38A 111.8(2) . . ?
C32A C37A C40A 110.3(2) . . ?
C38A C37A C40A 108.0(2) . . ?
C32A C37A C39A 109.3(2) . . ?
C38A C37A C39A 107.6(2) . . ?
C40A C37A C39A 109.7(2) . . ?
C46A C41A C42A 121.5(2) . . ?
C46A C41A N2A 119.3(2) . . ?
C42A C41A N2A 119.2(2) . . ?
C43A C42A C41A 118.1(3) . . ?
C43A C42A C47A 120.9(3) . . ?
C41A C42A C47A 121.0(2) . . ?
C44A C43A C42A 120.9(3) . . ?
C45A C44A C43A 120.6(3) . . ?
C44A C45A C46A 121.3(3) . . ?
C45A C46A C41A 117.5(3) . . ?
C45A C46A C50A 119.8(3) . . ?
C41A C46A C50A 122.6(2) . . ?
C49A C47A C42A 113.0(3) . . ?
C49A C47A C48A 112.4(3) . . ?
C42A C47A C48A 110.3(3) . . ?
C46A C50A C52A 111.7(3) . . ?
C46A C50A C51A 111.0(2) . . ?
C52A C50A C51A 111.2(3) . . ?
C54A C53A In1A 112.03(19) . . ?
C53B In1B N1B 118.63(9) . . ?
C53B In1B N2B 122.78(9) . . ?
N1B In1B N2B 118.56(8) . . ?
C53B In1B O2B 104.38(9) . . ?
N1B In1B O2B 88.90(8) . . ?
N2B In1B O2B 75.03(8) . . ?
C53B In1B O1B 106.00(9) . . ?
N1B In1B O1B 75.03(8) . . ?
N2B In1B O1B 89.98(7) . . ?
O2B In1B O1B 149.57(7) . . ?
C1B O1B In1B 114.51(17) . . ?
C27B O2B In1B 115.27(18) . . ?
C2B N1B C15B 118.1(2) . . ?
C2B N1B In1B 114.08(18) . . ?
C15B N1B In1B 127.74(16) . . ?
C28B N2B C41B 118.7(2) . . ?
C28B N2B In1B 114.97(18) . . ?
C41B N2B In1B 126.26(16) . . ?
O1B C1B C6B 122.8(3) . . ?
O1B C1B C2B 118.8(2) . . ?
C6B C1B C2B 118.3(2) . . ?
N1B C2B C3B 124.4(3) . . ?
N1B C2B C1B 115.6(2) . . ?
C3B C2B C1B 120.0(2) . . ?
C4B C3B C2B 121.1(3) . . ?
C3B C4B C5B 118.2(2) . . ?
C3B C4B C7B 122.3(3) . . ?
C5B C4B C7B 119.5(2) . . ?
C6B C5B C4B 125.0(3) . . ?
C5B C6B C1B 117.2(3) . . ?
C5B C6B C11B 123.1(3) . . ?
C1B C6B C11B 119.7(2) . . ?
C10B C7B C4B 111.4(2) . . ?
C10B C7B C8B 109.3(3) . . ?
C4B C7B C8B 109.2(2) . . ?
C10B C7B C9B 108.5(2) . . ?
C4B C7B C9B 108.7(2) . . ?
C8B C7B C9B 109.7(2) . . ?
C6B C11B C12B 110.1(2) . . ?
C6B C11B C14B 111.9(2) . . ?
C12B C11B C14B 107.1(3) . . ?
C6B C11B C13B 110.7(2) . . ?
C12B C11B C13B 109.8(2) . . ?
C14B C11B C13B 107.1(2) . . ?
C20B C15B C16B 121.5(3) . . ?
C20B C15B N1B 119.9(2) . . ?
C16B C15B N1B 118.6(2) . . ?
C17B C16B C15B 117.8(3) . . ?
C17B C16B C21B 120.0(3) . . ?
C15B C16B C21B 122.2(3) . . ?
C18B C17B C16B 121.4(3) . . ?
C17B C18B C19B 119.7(3) . . ?
C18B C19B C20B 121.6(3) . . ?
C19B C20B C15B 118.1(3) . . ?
C19B C20B C24B 120.1(3) . . ?
C15B C20B C24B 121.9(3) . . ?
C16B C21B C23B 111.0(3) . . ?
C16B C21B C22B 111.3(2) . . ?
C23B C21B C22B 110.8(2) . . ?
C20B C24B C25B 112.5(3) . . ?
C20B C24B C26B 109.9(3) . . ?
C25B C24B C26B 112.0(3) . . ?
O2B C27B C32B 123.0(3) . . ?
O2B C27B C28B 118.7(2) . . ?
C32B C27B C28B 118.3(2) . . ?
N2B C28B C29B 124.0(3) . . ?
N2B C28B C27B 115.6(2) . . ?
C29B C28B C27B 120.4(2) . . ?
C30B C29B C28B 120.6(3) . . ?
C29B C30B C31B 118.3(2) . . ?
C29B C30B C33B 122.3(3) . . ?
C31B C30B C33B 119.4(2) . . ?
C32B C31B C30B 125.0(3) . . ?
C31B C32B C27B 117.3(3) . . ?
C31B C32B C37B 123.2(2) . . ?
C27B C32B C37B 119.6(2) . . ?
C35B C33B C34B 108.2(2) . . ?
C35B C33B C30B 111.9(2) . . ?
C34B C33B C30B 109.4(2) . . ?
C35B C33B C36B 109.2(2) . . ?
C34B C33B C36B 109.2(2) . . ?
C30B C33B C36B 108.8(2) . . ?
C32B C37B C39B 110.5(2) . . ?
C32B C37B C40B 111.4(2) . . ?
C39B C37B C40B 107.7(2) . . ?
C32B C37B C38B 110.8(2) . . ?
C39B C37B C38B 110.4(2) . . ?
C40B C37B C38B 106.0(2) . . ?
C46B C41B C42B 120.9(3) . . ?
C46B C41B N2B 119.8(2) . . ?
C42B C41B N2B 119.3(2) . . ?
C43B C42B C41B 118.3(3) . . ?
C43B C42B C47B 120.5(3) . . ?
C41B C42B C47B 121.2(3) . . ?
C42B C43B C44B 121.8(3) . . ?
C45B C44B C43B 119.1(3) . . ?
C44B C45B C46B 121.8(3) . . ?
C45B C46B C41B 118.1(3) . . ?
C45B C46B C50B 119.8(3) . . ?
C41B C46B C50B 122.1(3) . . ?
C42B C47B C49B 110.3(2) . . ?
C42B C47B C48B 110.6(3) . . ?
C49B C47B C48B 112.0(3) . . ?
C46B C50B C52B 110.2(3) . . ?
C46B C50B C51B 111.8(3) . . ?
C52B C50B C51B 110.6(2) . . ?
C54B C53B In1B 113.5(2) . . ?
C1S O1S C2S 110.8(3) . . ?
C3S O2S C4S 111.5(4) . . ?
O1S C2S C3S 98.1(3) . . ?
O2S C3S C2S 102.9(3) . . ?
C6S O3S C5S 118.0(6) . . ?
C8S O4S C7S 117.8(8) . . ?
O3S C6S C7S 106.7(5) . . ?
O4S C7S C6S 88.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 1002477'
