Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Cameron Jones'
'Peter Junk'
'James A. Platts'
'Daniel Rathmann'
'Andreas Stasch'

_publ_contact_author_name        'Prof Cameron Jones'
_publ_contact_author_address     
;
School of Chemistry
Cardiff University
Main Building
Cardiff
CF10 3AT
UNITED KINGDOM
;

_publ_contact_author_email       JONESCA6@CARDIFF.AC.UK

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Synthesis, Characterisation and Theoretical Studies of
Amidinato-Indium(I) and Thallium(I) Complexes: Isomers of Neutral
Group13 Metal(I) Carbene Analogues
;

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 272677'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H87 N4 Tl'
_chemical_formula_weight         1044.69

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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.398(2)
_cell_length_b                   10.654(2)
_cell_length_c                   14.201(3)
_cell_angle_alpha                102.53(3)
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                105.77(3)
_cell_volume                     1355.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18194
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.32
_reflns_number_total             10072
_reflns_number_gt                9788
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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.
During the course of refinement it was found that the thallium atom was
disordered over two sites. This disorder was successfully modelled
to occupancies of approximately 65% and 35%. One tertiary butyl group
was also found to be disordered over two sites. This disorder was
successfully modelled. Despite a Flack parameter of 0.536(8) for the
crystal structure, the structure must necessarily be non-centrosymmetric
(space group P1) because of the significantly different occupancies of
the two thallium sites. Indeed, attempts to solve and refine the structure
in the space group P-1 led to higher r-factors than the refinement in P1,
and many non-positive definite atoms. Therefore the structure was refined
to convergence in space group P1 using the TWIN command.
;

_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^)+(0.0736P)^2^+2.0965P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.536(8)
_refine_ls_number_reflns         10072
_refine_ls_number_parameters     618
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_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
Tl1 Tl 0.10618(3) 0.39759(3) 0.40005(3) 0.02595(12) Uani 0.6504(13) 1 d P A 1
Tl1A Tl 0.10962(7) 0.48097(6) 0.54078(5) 0.0259(3) Uani 0.3496(13) 1 d P A 2
N1 N 0.0083(8) 0.2821(6) 0.2100(6) 0.0250(13) Uani 1 1 d U . .
N2 N 0.2264(6) 0.2787(6) 0.1972(4) 0.0219(11) Uani 1 1 d . . .
N3 N 0.2038(8) 0.6032(7) 0.7313(6) 0.0228(15) Uani 1 1 d . B 1
H3 H 0.1520 0.5600 0.6635 0.027 Uiso 1 1 calc R B 1
N4 N -0.0131(6) 0.6007(6) 0.7429(4) 0.0222(11) Uani 1 1 d . A .
C1 C 0.0873(9) 0.2514(6) 0.1538(6) 0.0242(16) Uani 1 1 d . A .
C2 C 0.0221(10) 0.1794(9) 0.0321(7) 0.031(2) Uani 1 1 d D . .
C3 C -0.074(2) 0.0242(16) 0.0135(15) 0.044(5) Uani 0.453(14) 1 d PDU A 1
H3A H -0.1432 0.0248 0.0467 0.067 Uiso 0.453(14) 1 calc PR A 1
H3B H -0.0099 -0.0217 0.0446 0.067 Uiso 0.453(14) 1 calc PR A 1
H3C H -0.1269 -0.0256 -0.0621 0.067 Uiso 0.453(14) 1 calc PR A 1
C3A C -0.1427(12) 0.1481(12) -0.0273(10) 0.027(3) Uiso 0.547(14) 1 d PD A 2
H3A1 H -0.1622 0.2334 -0.0106 0.040 Uiso 0.547(14) 1 calc PR A 2
H3A2 H -0.2000 0.0797 -0.0054 0.040 Uiso 0.547(14) 1 calc PR A 2
H3A3 H -0.1698 0.1114 -0.1032 0.040 Uiso 0.547(14) 1 calc PR A 2
C4 C -0.068(2) 0.2412(19) -0.0299(13) 0.042(5) Uani 0.453(14) 1 d PDU A 1
H4A H -0.1030 0.1896 -0.1049 0.063 Uiso 0.453(14) 1 calc PR A 1
H4B H -0.0090 0.3377 -0.0157 0.063 Uiso 0.453(14) 1 calc PR A 1
H4C H -0.1507 0.2376 -0.0106 0.063 Uiso 0.453(14) 1 calc PR A 1
C4A C 0.0903(19) 0.2990(15) -0.0084(14) 0.053(4) Uiso 0.547(14) 1 d PD A 2
H4A1 H 0.0646 0.2609 -0.0841 0.080 Uiso 0.547(14) 1 calc PR A 2
H4A2 H 0.1965 0.3373 0.0291 0.080 Uiso 0.547(14) 1 calc PR A 2
H4A3 H 0.0516 0.3722 0.0048 0.080 Uiso 0.547(14) 1 calc PR A 2
C5 C 0.141(2) 0.1610(19) -0.0052(15) 0.036(5) Uani 0.453(14) 1 d PDU A 1
H5A H 0.0954 0.1005 -0.0787 0.054 Uiso 0.453(14) 1 calc PR A 1
H5B H 0.1974 0.1194 0.0385 0.054 Uiso 0.453(14) 1 calc PR A 1
H5C H 0.2051 0.2513 0.0008 0.054 Uiso 0.453(14) 1 calc PR A 1
C5A C 0.062(2) 0.0612(17) 0.0037(15) 0.062(5) Uiso 0.547(14) 1 d PD A 2
H5A1 H 0.0265 0.0236 -0.0730 0.092 Uiso 0.547(14) 1 calc PR A 2
H5A2 H 0.0181 -0.0098 0.0299 0.092 Uiso 0.547(14) 1 calc PR A 2
H5A3 H 0.1682 0.0896 0.0350 0.092 Uiso 0.547(14) 1 calc PR A 2
C6 C -0.1409(7) 0.2560(6) 0.1767(5) 0.0211(13) Uani 1 1 d . A .
C7 C -0.2373(8) 0.1353(7) 0.1788(6) 0.0262(15) Uani 1 1 d . . .
C8 C -0.3830(8) 0.1166(7) 0.1542(5) 0.0293(15) Uani 1 1 d . A .
H8 H -0.4472 0.0357 0.1565 0.035 Uiso 1 1 calc R . .
C9 C -0.4351(7) 0.2160(8) 0.1264(6) 0.0334(16) Uani 1 1 d . . .
H9 H -0.5353 0.2020 0.1079 0.040 Uiso 1 1 calc R A .
C10 C -0.3405(8) 0.3358(8) 0.1256(5) 0.0299(15) Uani 1 1 d . A .
H10 H -0.3769 0.4038 0.1075 0.036 Uiso 1 1 calc R . .
C11 C -0.1947(8) 0.3584(8) 0.1506(6) 0.0266(15) Uani 1 1 d . . .
C12 C -0.1830(10) 0.0243(9) 0.2106(7) 0.0383(18) Uani 1 1 d . A .
H12 H -0.0850 0.0421 0.2076 0.046 Uiso 1 1 calc R . .
C13 C -0.1640(14) 0.0353(12) 0.3225(9) 0.060(3) Uani 1 1 d . . .
H13A H -0.2576 0.0227 0.3286 0.090 Uiso 1 1 calc R A .
H13B H -0.0927 0.1266 0.3702 0.090 Uiso 1 1 calc R . .
H13C H -0.1294 -0.0364 0.3413 0.090 Uiso 1 1 calc R . .
C14 C -0.2820(14) -0.1218(10) 0.1364(12) 0.076(4) Uani 1 1 d . . .
H14A H -0.2360 -0.1872 0.1544 0.114 Uiso 1 1 calc R A .
H14B H -0.2981 -0.1263 0.0638 0.114 Uiso 1 1 calc R . .
H14C H -0.3757 -0.1460 0.1434 0.114 Uiso 1 1 calc R . .
C15 C -0.0943(9) 0.4925(8) 0.1506(6) 0.0291(15) Uani 1 1 d . A .
H15 H -0.0052 0.4784 0.1455 0.035 Uiso 1 1 calc R . .
C16 C -0.0474(12) 0.6103(9) 0.2535(8) 0.051(2) Uani 1 1 d . . .
H16A H 0.0197 0.6949 0.2532 0.077 Uiso 1 1 calc R A .
H16B H 0.0014 0.5848 0.3134 0.077 Uiso 1 1 calc R . .
H16C H -0.1336 0.6262 0.2592 0.077 Uiso 1 1 calc R . .
C17 C -0.1665(10) 0.5372(9) 0.0571(7) 0.043(2) Uani 1 1 d . . .
H17A H -0.2514 0.5561 0.0628 0.065 Uiso 1 1 calc R A .
H17B H -0.1975 0.4630 -0.0091 0.065 Uiso 1 1 calc R . .
H17C H -0.0962 0.6210 0.0584 0.065 Uiso 1 1 calc R . .
C18 C 0.3038(7) 0.3455(7) 0.3068(5) 0.0215(13) Uani 1 1 d . A .
C19 C 0.3227(7) 0.2675(7) 0.3756(5) 0.0230(13) Uani 1 1 d . . .
C20 C 0.4074(9) 0.3354(8) 0.4811(6) 0.0294(16) Uani 1 1 d . A .
H20 H 0.4193 0.2828 0.5272 0.035 Uiso 1 1 calc R . .
C21 C 0.4760(9) 0.4788(8) 0.5226(6) 0.0358(17) Uani 1 1 d . . .
H21 H 0.5332 0.5235 0.5958 0.043 Uiso 1 1 calc R A .
C22 C 0.4593(8) 0.5550(7) 0.4547(6) 0.0299(16) Uani 1 1 d . A .
H22 H 0.5063 0.6528 0.4823 0.036 Uiso 1 1 calc R . .
C23 C 0.3750(7) 0.4916(6) 0.3468(5) 0.0215(13) Uani 1 1 d . . .
C24 C 0.2518(9) 0.1098(7) 0.3289(6) 0.0304(16) Uani 1 1 d . A .
H24 H 0.1526 0.0856 0.2740 0.036 Uiso 1 1 calc R . .
C25 C 0.2341(12) 0.0410(8) 0.4101(8) 0.050(2) Uani 1 1 d . . .
H25A H 0.3304 0.0589 0.4628 0.075 Uiso 1 1 calc R A .
H25B H 0.1823 -0.0589 0.3750 0.075 Uiso 1 1 calc R . .
H25C H 0.1783 0.0788 0.4446 0.075 Uiso 1 1 calc R . .
C26 C 0.3408(10) 0.0536(8) 0.2747(7) 0.0416(19) Uani 1 1 d . . .
H26A H 0.4367 0.0708 0.3276 0.062 Uiso 1 1 calc R A .
H26B H 0.3530 0.1001 0.2239 0.062 Uiso 1 1 calc R . .
H26C H 0.2895 -0.0461 0.2380 0.062 Uiso 1 1 calc R . .
C27 C 0.3653(8) 0.5739(7) 0.2707(6) 0.0288(15) Uani 1 1 d . A .
H27 H 0.2652 0.5294 0.2134 0.035 Uiso 1 1 calc R . .
C28 C 0.3894(14) 0.7238(9) 0.3211(9) 0.061(3) Uani 1 1 d . . .
H28A H 0.3223 0.7283 0.3560 0.092 Uiso 1 1 calc R A .
H28B H 0.3714 0.7677 0.2668 0.092 Uiso 1 1 calc R . .
H28C H 0.4901 0.7723 0.3730 0.092 Uiso 1 1 calc R . .
C29 C 0.4732(10) 0.5626(10) 0.2210(7) 0.044(2) Uani 1 1 d . . .
H29A H 0.4665 0.6131 0.1707 0.066 Uiso 1 1 calc R A .
H29B H 0.4505 0.4651 0.1843 0.066 Uiso 1 1 calc R . .
H29C H 0.5722 0.6022 0.2759 0.066 Uiso 1 1 calc R . .
C30 C 0.1253(9) 0.6342(7) 0.7866(5) 0.0203(14) Uani 1 1 d . . .
C31 C 0.1971(9) 0.7132(8) 0.9062(6) 0.0323(18) Uani 1 1 d D B .
C32 C 0.0785(12) 0.7260(15) 0.9464(7) 0.073(4) Uani 1 1 d D . .
H32A H 0.0126 0.6336 0.9352 0.110 Uiso 1 1 calc R B .
H32B H 0.0231 0.7732 0.9080 0.110 Uiso 1 1 calc R . .
H32C H 0.1242 0.7793 1.0217 0.110 Uiso 1 1 calc R . .
C33 C 0.2913(13) 0.6544(12) 0.9708(7) 0.066(3) Uani 1 1 d DU . .
H33A H 0.3112 0.6953 1.0451 0.099 Uiso 1 1 calc R B .
H33B H 0.3834 0.6750 0.9614 0.099 Uiso 1 1 calc R . .
H33C H 0.2416 0.5540 0.9484 0.099 Uiso 1 1 calc R . .
C34 C 0.2917(14) 0.8669(9) 0.9282(8) 0.066(3) Uani 1 1 d D . .
H34A H 0.3135 0.9225 0.9999 0.100 Uiso 1 1 calc R B .
H34B H 0.2377 0.9034 0.8780 0.100 Uiso 1 1 calc R . .
H34C H 0.3829 0.8709 0.9203 0.100 Uiso 1 1 calc R . .
C35 C 0.3585(7) 0.6287(7) 0.7639(5) 0.0227(13) Uani 1 1 d . . .
C36 C 0.4104(8) 0.5262(7) 0.7919(5) 0.0258(14) Uani 1 1 d . B .
C37 C 0.5575(8) 0.5507(8) 0.8172(6) 0.0327(16) Uani 1 1 d . . .
H37 H 0.5948 0.4837 0.8364 0.039 Uiso 1 1 calc R B .
C38 C 0.6510(8) 0.6688(9) 0.8152(6) 0.0349(17) Uani 1 1 d . B .
H38 H 0.7512 0.6832 0.8335 0.042 Uiso 1 1 calc R . .
C39 C 0.5972(8) 0.7664(8) 0.7862(6) 0.0343(16) Uani 1 1 d . . .
H39 H 0.6618 0.8477 0.7846 0.041 Uiso 1 1 calc R B .
C40 C 0.4501(8) 0.7486(7) 0.7590(5) 0.0275(15) Uani 1 1 d . B .
C41 C 0.3095(9) 0.3920(8) 0.7904(6) 0.0344(17) Uani 1 1 d . . .
H41 H 0.2218 0.4077 0.7973 0.041 Uiso 1 1 calc R B .
C42 C 0.3791(11) 0.3436(9) 0.8808(7) 0.044(2) Uani 1 1 d . B .
H42A H 0.4600 0.3192 0.8721 0.066 Uiso 1 1 calc R . .
H42B H 0.3061 0.2625 0.8804 0.066 Uiso 1 1 calc R . .
H42C H 0.4158 0.4181 0.9479 0.066 Uiso 1 1 calc R . .
C43 C 0.2584(14) 0.2785(9) 0.6863(8) 0.060(3) Uani 1 1 d . B .
H43A H 0.2014 0.3036 0.6291 0.090 Uiso 1 1 calc R . .
H43B H 0.1977 0.1915 0.6881 0.090 Uiso 1 1 calc R . .
H43C H 0.3432 0.2672 0.6747 0.090 Uiso 1 1 calc R . .
C44 C 0.3932(9) 0.8532(7) 0.7220(7) 0.0348(17) Uani 1 1 d . . .
H44 H 0.2985 0.8402 0.7295 0.042 Uiso 1 1 calc R B .
C45 C 0.4955(12) 1.0042(9) 0.7853(11) 0.075(4) Uani 1 1 d . B .
H45A H 0.5125 1.0222 0.8597 0.112 Uiso 1 1 calc R . .
H45B H 0.4506 1.0662 0.7588 0.112 Uiso 1 1 calc R . .
H45C H 0.5885 1.0204 0.7777 0.112 Uiso 1 1 calc R . .
C46 C 0.3639(16) 0.8265(14) 0.6061(10) 0.071(4) Uani 1 1 d . B .
H46A H 0.4564 0.8481 0.5975 0.107 Uiso 1 1 calc R . .
H46B H 0.3132 0.8850 0.5799 0.107 Uiso 1 1 calc R . .
H46C H 0.3030 0.7290 0.5662 0.107 Uiso 1 1 calc R . .
C47 C -0.0893(7) 0.5320(6) 0.6330(5) 0.0208(13) Uani 1 1 d . . .
C48 C -0.1562(8) 0.3879(7) 0.5960(6) 0.0268(14) Uani 1 1 d . A .
C49 C -0.2380(9) 0.3231(7) 0.4871(6) 0.0331(17) Uani 1 1 d . . .
H49 H -0.2832 0.2252 0.4601 0.040 Uiso 1 1 calc R A .
C50 C -0.2548(8) 0.3958(8) 0.4188(6) 0.0344(17) Uani 1 1 d . A .
H50 H -0.3108 0.3485 0.3458 0.041 Uiso 1 1 calc R . .
C51 C -0.1898(8) 0.5394(8) 0.4564(6) 0.0294(15) Uani 1 1 d . . .
H51 H -0.2027 0.5900 0.4090 0.035 Uiso 1 1 calc R A .
C52 C -0.1055(7) 0.6096(7) 0.5638(5) 0.0243(14) Uani 1 1 d . A .
C53 C -0.1468(9) 0.3085(7) 0.6725(6) 0.0309(16) Uani 1 1 d . . .
H53 H -0.0457 0.3522 0.7284 0.037 Uiso 1 1 calc R A .
C54 C -0.1756(13) 0.1553(9) 0.6253(8) 0.057(3) Uani 1 1 d . A .
H54A H -0.2787 0.1063 0.5785 0.085 Uiso 1 1 calc R . .
H54B H -0.1509 0.1162 0.6819 0.085 Uiso 1 1 calc R . .
H54C H -0.1155 0.1453 0.5852 0.085 Uiso 1 1 calc R . .
C55 C -0.2514(10) 0.3243(9) 0.7257(7) 0.042(2) Uani 1 1 d . A .
H55A H -0.2273 0.4226 0.7608 0.063 Uiso 1 1 calc R . .
H55B H -0.2422 0.2764 0.7777 0.063 Uiso 1 1 calc R . .
H55C H -0.3517 0.2840 0.6726 0.063 Uiso 1 1 calc R . .
C56 C -0.0402(8) 0.7670(7) 0.6088(6) 0.0287(15) Uani 1 1 d . . .
H56 H 0.0599 0.7931 0.6632 0.034 Uiso 1 1 calc R A .
C57 C -0.1268(9) 0.8238(8) 0.6645(7) 0.0376(18) Uani 1 1 d . A .
H57A H -0.2253 0.8019 0.6131 0.056 Uiso 1 1 calc R . .
H57B H -0.0780 0.9243 0.6974 0.056 Uiso 1 1 calc R . .
H57C H -0.1326 0.7816 0.7186 0.056 Uiso 1 1 calc R . .
C58 C -0.0233(12) 0.8364(9) 0.5261(8) 0.053(2) Uani 1 1 d . A .
H58A H 0.0262 0.7940 0.4879 0.079 Uiso 1 1 calc R . .
H58B H 0.0343 0.9353 0.5616 0.079 Uiso 1 1 calc R . .
H58C H -0.1198 0.8237 0.4766 0.079 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tl1 0.0239(2) 0.03349(18) 0.01909(18) 0.00459(12) 0.00733(13) 0.01323(13)
Tl1A 0.0236(6) 0.0343(5) 0.0189(5) 0.0044(3) 0.0076(4) 0.0137(4)
N1 0.009(3) 0.029(3) 0.028(3) 0.006(2) -0.001(3) 0.006(2)
N2 0.019(3) 0.025(3) 0.019(3) 0.004(2) 0.006(2) 0.010(2)
N3 0.022(3) 0.036(3) 0.016(4) 0.011(3) 0.011(3) 0.015(3)
N4 0.020(3) 0.024(3) 0.020(3) 0.004(2) 0.006(2) 0.009(2)
C1 0.026(4) 0.014(3) 0.025(4) 0.008(3) 0.000(3) 0.007(3)
C2 0.023(5) 0.050(5) 0.014(5) 0.002(4) 0.009(4) 0.008(4)
C3 0.041(7) 0.048(7) 0.039(7) 0.004(5) 0.021(5) 0.010(5)
C4 0.050(7) 0.048(7) 0.030(6) 0.012(5) 0.012(5) 0.027(5)
C5 0.031(7) 0.047(7) 0.028(7) 0.004(5) 0.024(6) 0.004(5)
C6 0.016(3) 0.023(3) 0.015(3) 0.000(2) -0.001(2) 0.006(3)
C7 0.024(4) 0.025(3) 0.028(4) 0.003(3) 0.011(3) 0.010(3)
C8 0.028(4) 0.028(3) 0.025(3) 0.003(3) 0.008(3) 0.006(3)
C9 0.010(3) 0.050(4) 0.036(4) 0.013(3) 0.005(3) 0.009(3)
C10 0.031(4) 0.040(4) 0.025(3) 0.014(3) 0.011(3) 0.020(3)
C11 0.025(4) 0.034(4) 0.022(3) 0.012(3) 0.007(3) 0.013(3)
C12 0.037(5) 0.030(4) 0.048(5) 0.010(4) 0.016(4) 0.016(4)
C13 0.077(7) 0.064(6) 0.066(7) 0.045(6) 0.031(6) 0.044(6)
C14 0.062(8) 0.036(5) 0.109(10) 0.004(6) 0.025(7) 0.012(5)
C15 0.034(4) 0.035(4) 0.030(4) 0.017(3) 0.018(3) 0.018(3)
C16 0.063(6) 0.037(5) 0.042(5) 0.004(4) 0.022(5) 0.007(4)
C17 0.052(5) 0.051(5) 0.053(5) 0.038(4) 0.028(4) 0.031(4)
C18 0.017(3) 0.024(3) 0.020(3) 0.006(3) 0.003(3) 0.009(3)
C19 0.020(3) 0.026(3) 0.027(3) 0.014(3) 0.009(3) 0.010(3)
C20 0.026(4) 0.041(4) 0.027(4) 0.017(3) 0.009(3) 0.018(3)
C21 0.036(4) 0.049(4) 0.016(3) 0.007(3) 0.005(3) 0.016(4)
C22 0.024(4) 0.024(3) 0.029(4) -0.002(3) 0.005(3) 0.005(3)
C23 0.018(3) 0.023(3) 0.025(3) 0.010(3) 0.007(3) 0.009(3)
C24 0.037(4) 0.029(4) 0.032(4) 0.015(3) 0.015(3) 0.016(3)
C25 0.071(7) 0.029(4) 0.054(5) 0.020(4) 0.030(5) 0.011(4)
C26 0.050(5) 0.038(4) 0.052(5) 0.023(4) 0.023(4) 0.028(4)
C27 0.026(4) 0.031(4) 0.034(4) 0.018(3) 0.010(3) 0.016(3)
C28 0.090(9) 0.031(4) 0.062(6) 0.020(4) 0.019(6) 0.032(5)
C29 0.041(5) 0.056(5) 0.058(5) 0.041(5) 0.027(4) 0.025(4)
C30 0.016(4) 0.031(4) 0.014(3) 0.008(3) 0.009(3) 0.006(3)
C31 0.023(4) 0.047(4) 0.023(4) 0.004(3) 0.006(3) 0.016(3)
C32 0.049(6) 0.130(10) 0.022(4) -0.009(5) 0.005(4) 0.042(6)
C33 0.080(5) 0.082(5) 0.040(4) 0.011(4) 0.016(4) 0.053(5)
C34 0.094(9) 0.038(4) 0.039(5) -0.007(4) 0.020(5) 0.006(5)
C35 0.018(3) 0.034(3) 0.019(3) 0.005(3) 0.009(3) 0.013(3)
C36 0.023(4) 0.040(4) 0.015(3) 0.010(3) 0.007(3) 0.015(3)
C37 0.025(4) 0.050(4) 0.031(4) 0.019(3) 0.011(3) 0.022(3)
C38 0.018(4) 0.051(5) 0.030(4) 0.013(3) 0.005(3) 0.009(3)
C39 0.017(4) 0.041(4) 0.037(4) 0.006(3) 0.009(3) 0.008(3)
C40 0.023(4) 0.035(4) 0.019(3) 0.005(3) 0.005(3) 0.010(3)
C41 0.038(4) 0.039(4) 0.040(4) 0.017(3) 0.022(4) 0.024(4)
C42 0.052(6) 0.050(5) 0.053(5) 0.030(4) 0.031(5) 0.032(4)
C43 0.085(8) 0.038(5) 0.048(6) 0.008(4) 0.036(6) 0.003(5)
C44 0.031(4) 0.022(3) 0.051(5) 0.010(3) 0.017(3) 0.011(3)
C45 0.051(7) 0.029(4) 0.129(11) 0.007(6) 0.030(7) 0.014(5)
C46 0.110(11) 0.091(9) 0.070(7) 0.056(7) 0.055(8) 0.079(9)
C47 0.017(3) 0.025(3) 0.021(3) 0.005(3) 0.006(3) 0.012(3)
C48 0.024(4) 0.026(3) 0.029(4) 0.007(3) 0.008(3) 0.011(3)
C49 0.034(4) 0.027(4) 0.026(4) 0.001(3) 0.005(3) 0.008(3)
C50 0.026(4) 0.040(4) 0.021(3) 0.001(3) 0.001(3) 0.006(3)
C51 0.027(4) 0.042(4) 0.021(3) 0.014(3) 0.008(3) 0.015(3)
C52 0.016(3) 0.030(3) 0.026(3) 0.008(3) 0.006(3) 0.011(3)
C53 0.032(4) 0.022(3) 0.040(4) 0.011(3) 0.014(3) 0.011(3)
C54 0.087(8) 0.033(4) 0.067(6) 0.024(4) 0.035(6) 0.034(5)
C55 0.044(5) 0.046(5) 0.047(5) 0.026(4) 0.020(4) 0.021(4)
C56 0.030(4) 0.023(3) 0.035(4) 0.013(3) 0.009(3) 0.012(3)
C57 0.037(5) 0.033(4) 0.045(5) 0.014(3) 0.013(4) 0.019(4)
C58 0.068(7) 0.048(5) 0.059(6) 0.035(5) 0.035(5) 0.021(5)

_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
Tl1 N1 2.445(7) . ?
Tl1 C18 2.882(7) . ?
Tl1A C47 2.881(7) . ?
N1 C1 1.366(11) . ?
N1 C6 1.397(9) . ?
N2 C1 1.299(10) . ?
N2 C18 1.412(8) . ?
N3 C30 1.352(10) . ?
N3 C35 1.454(10) . ?
N4 C30 1.283(10) . ?
N4 C47 1.416(8) . ?
C1 C2 1.562(12) . ?
C2 C5A 1.445(15) . ?
C2 C4 1.465(14) . ?
C2 C5 1.528(15) . ?
C2 C3A 1.554(12) . ?
C2 C4A 1.594(14) . ?
C2 C3 1.596(14) . ?
C6 C7 1.412(10) . ?
C6 C11 1.420(10) . ?
C7 C8 1.389(10) . ?
C7 C12 1.534(11) . ?
C8 C9 1.389(11) . ?
C9 C10 1.389(11) . ?
C10 C11 1.381(11) . ?
C11 C15 1.523(11) . ?
C12 C13 1.514(14) . ?
C12 C14 1.526(13) . ?
C15 C16 1.540(11) . ?
C15 C17 1.546(10) . ?
C18 C19 1.415(9) . ?
C18 C23 1.421(9) . ?
C19 C20 1.377(10) . ?
C19 C24 1.531(9) . ?
C20 C21 1.394(11) . ?
C21 C22 1.389(11) . ?
C22 C23 1.397(10) . ?
C23 C27 1.529(9) . ?
C24 C25 1.525(11) . ?
C24 C26 1.535(11) . ?
C27 C28 1.516(11) . ?
C27 C29 1.519(11) . ?
C30 C31 1.546(11) . ?
C31 C33 1.487(10) . ?
C31 C32 1.539(11) . ?
C31 C34 1.567(11) . ?
C35 C40 1.401(10) . ?
C35 C36 1.420(10) . ?
C36 C37 1.390(10) . ?
C36 C41 1.518(11) . ?
C37 C38 1.377(11) . ?
C38 C39 1.386(11) . ?
C39 C40 1.401(10) . ?
C40 C44 1.512(10) . ?
C41 C43 1.520(12) . ?
C41 C42 1.530(11) . ?
C44 C46 1.522(14) . ?
C44 C45 1.538(12) . ?
C47 C48 1.399(9) . ?
C47 C52 1.415(9) . ?
C48 C49 1.408(10) . ?
C48 C53 1.510(10) . ?
C49 C50 1.365(11) . ?
C50 C51 1.392(11) . ?
C51 C52 1.399(10) . ?
C52 C56 1.524(9) . ?
C53 C54 1.528(10) . ?
C53 C55 1.532(12) . ?
C56 C57 1.531(11) . ?
C56 C58 1.546(10) . ?

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
N1 Tl1 C18 61.7(2) . . ?
C1 N1 C6 130.1(7) . . ?
C1 N1 Tl1 125.6(5) . . ?
C6 N1 Tl1 104.3(4) . . ?
C1 N2 C18 120.4(6) . . ?
C30 N3 C35 131.5(7) . . ?
C30 N4 C47 120.5(6) . . ?
N2 C1 N1 122.9(7) . . ?
N2 C1 C2 112.6(8) . . ?
N1 C1 C2 124.5(8) . . ?
C5A C2 C4 132.9(12) . . ?
C5A C2 C5 48.0(11) . . ?
C4 C2 C5 112.5(13) . . ?
C5A C2 C3A 112.7(11) . . ?
C4 C2 C3A 42.6(9) . . ?
C5 C2 C3A 132.8(11) . . ?
C5A C2 C1 111.8(10) . . ?
C4 C2 C1 115.3(10) . . ?
C5 C2 C1 110.8(10) . . ?
C3A C2 C1 116.3(9) . . ?
C5A C2 C4A 112.0(12) . . ?
C4 C2 C4A 58.1(11) . . ?
C5 C2 C4A 65.7(10) . . ?
C3A C2 C4A 99.9(9) . . ?
C1 C2 C4A 103.1(8) . . ?
C5A C2 C3 55.3(11) . . ?
C4 C2 C3 110.0(12) . . ?
C5 C2 C3 102.5(11) . . ?
C3A C2 C3 68.9(9) . . ?
C1 C2 C3 104.5(9) . . ?
C4A C2 C3 152.3(11) . . ?
N1 C6 C7 121.0(6) . . ?
N1 C6 C11 119.6(6) . . ?
C7 C6 C11 119.1(6) . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 C12 118.8(7) . . ?
C6 C7 C12 120.9(7) . . ?
C7 C8 C9 120.2(7) . . ?
C10 C9 C8 119.8(6) . . ?
C11 C10 C9 121.5(7) . . ?
C10 C11 C6 119.1(7) . . ?
C10 C11 C15 119.7(7) . . ?
C6 C11 C15 121.2(7) . . ?
C13 C12 C14 110.2(10) . . ?
C13 C12 C7 110.7(8) . . ?
C14 C12 C7 112.9(8) . . ?
C11 C15 C16 110.5(7) . . ?
C11 C15 C17 112.5(7) . . ?
C16 C15 C17 108.5(7) . . ?
N2 C18 C19 120.6(6) . . ?
N2 C18 C23 119.4(6) . . ?
C19 C18 C23 119.8(6) . . ?
N2 C18 Tl1 109.5(4) . . ?
C19 C18 Tl1 81.4(4) . . ?
C23 C18 Tl1 84.4(4) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 C24 122.4(6) . . ?
C18 C19 C24 118.4(6) . . ?
C19 C20 C21 122.1(6) . . ?
C22 C21 C20 118.7(7) . . ?
C21 C22 C23 121.7(6) . . ?
C22 C23 C18 118.6(6) . . ?
C22 C23 C27 121.8(6) . . ?
C18 C23 C27 119.5(6) . . ?
C25 C24 C19 113.1(6) . . ?
C25 C24 C26 110.5(7) . . ?
C19 C24 C26 109.5(6) . . ?
C28 C27 C29 111.1(8) . . ?
C28 C27 C23 113.7(7) . . ?
C29 C27 C23 108.6(6) . . ?
N4 C30 N3 122.1(7) . . ?
N4 C30 C31 115.8(8) . . ?
N3 C30 C31 122.0(8) . . ?
C33 C31 C32 110.1(9) . . ?
C33 C31 C30 115.4(7) . . ?
C32 C31 C30 109.4(7) . . ?
C33 C31 C34 107.7(9) . . ?
C32 C31 C34 103.6(9) . . ?
C30 C31 C34 109.9(7) . . ?
C40 C35 C36 121.8(6) . . ?
C40 C35 N3 119.1(6) . . ?
C36 C35 N3 119.0(6) . . ?
C37 C36 C35 117.4(7) . . ?
C37 C36 C41 120.7(6) . . ?
C35 C36 C41 121.8(6) . . ?
C38 C37 C36 122.2(7) . . ?
C37 C38 C39 119.3(7) . . ?
C38 C39 C40 121.8(7) . . ?
C39 C40 C35 117.5(7) . . ?
C39 C40 C44 120.5(7) . . ?
C35 C40 C44 122.0(6) . . ?
C36 C41 C43 110.5(7) . . ?
C36 C41 C42 113.0(7) . . ?
C43 C41 C42 109.3(7) . . ?
C40 C44 C46 109.9(8) . . ?
C40 C44 C45 113.8(8) . . ?
C46 C44 C45 109.4(9) . . ?
C48 C47 C52 121.3(6) . . ?
C48 C47 N4 118.6(6) . . ?
C52 C47 N4 120.0(5) . . ?
C48 C47 Tl1A 84.3(4) . . ?
C52 C47 Tl1A 80.3(4) . . ?
N4 C47 Tl1A 110.0(4) . . ?
C47 C48 C49 117.3(6) . . ?
C47 C48 C53 120.2(6) . . ?
C49 C48 C53 122.4(6) . . ?
C50 C49 C48 122.4(6) . . ?
C49 C50 C51 119.9(6) . . ?
C50 C51 C52 120.3(6) . . ?
C51 C52 C47 118.7(6) . . ?
C51 C52 C56 121.8(6) . . ?
C47 C52 C56 119.3(6) . . ?
C48 C53 C54 115.2(7) . . ?
C48 C53 C55 109.3(6) . . ?
C54 C53 C55 109.8(7) . . ?
C52 C56 C57 111.3(6) . . ?
C52 C56 C58 113.3(6) . . ?
C57 C56 C58 110.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.091

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 272678'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H87 In N4'
_chemical_formula_weight         955.14

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'
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   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.436(2)
_cell_length_b                   10.670(2)
_cell_length_c                   14.277(3)
_cell_angle_alpha                102.258(10)
_cell_angle_beta                 109.421(10)
_cell_angle_gamma                105.790(10)
_cell_volume                     1360.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21996
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.60
_reflns_number_total             10385
_reflns_number_gt                8720
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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.
During the course of refinement it was found that the indium atom was
disordered over two sites. This disorder was successfully modelled
to occupancies of approximately 62% and 38%. One tertiary butyl group
was also found to be disordered over two sites. This disorder was
successfully modelled. Despite a Flack parameter of 0.48(3) for the
crystal structure, the structure must necessarily be non-centrosymmetric
(space group P1) because of the significantly different occupancies of
the two indium sites. Indeed, attempts to solve and refine the structure
in the space group P-1 led to higher r-factors than the refinement in P1,
and many non-positive definite atoms. Therefore the structure was refined
to convergence in space group P1 using the TWIN command.
;

_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^)+(0.0442P)^2^+1.0293P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_number_reflns         10385
_refine_ls_number_parameters     618
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.054
_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
In1 In 0.10737(5) 0.39540(5) 0.39559(4) 0.0311(2) Uani 0.6193(15) 1 d P A 1
In1A In 0.10669(8) 0.48661(8) 0.55055(6) 0.0275(4) Uani 0.3807(15) 1 d P A 2
N1 N 0.0105(5) 0.2838(5) 0.2145(4) 0.0254(12) Uani 1 1 d U . .
N2 N 0.2259(5) 0.2794(4) 0.2006(3) 0.0243(10) Uani 1 1 d . . .
N3 N 0.2012(6) 0.6012(6) 0.7319(5) 0.0284(14) Uani 1 1 d . B 1
H3 H 0.1478 0.5571 0.6641 0.034 Uiso 1 1 calc R B 1
N4 N -0.0135(5) 0.6023(4) 0.7466(3) 0.0238(10) Uani 1 1 d . B .
C1 C 0.0875(6) 0.2518(6) 0.1571(4) 0.0269(13) Uani 1 1 d . A .
C2 C 0.0180(8) 0.1789(7) 0.0355(5) 0.038(2) Uani 1 1 d D . .
C3 C -0.0789(11) 0.0207(10) 0.0144(8) 0.034(3) Uani 0.489(7) 1 d PDU A 1
H3A H -0.1572 0.0190 0.0381 0.051 Uiso 0.489(7) 1 calc PR A 1
H3B H -0.0163 -0.0212 0.0534 0.051 Uiso 0.489(7) 1 calc PR A 1
H3C H -0.1219 -0.0314 -0.0611 0.051 Uiso 0.489(7) 1 calc PR A 1
C3A C -0.1462(8) 0.1465(8) -0.0233(6) 0.0216(18) Uiso 0.511(7) 1 d PD A 2
H3A1 H -0.1661 0.2312 -0.0068 0.032 Uiso 0.511(7) 1 calc PR A 2
H3A2 H -0.2020 0.0779 -0.0014 0.032 Uiso 0.511(7) 1 calc PR A 2
H3A3 H -0.1752 0.1096 -0.0994 0.032 Uiso 0.511(7) 1 calc PR A 2
C4 C -0.0651(14) 0.2426(13) -0.0256(8) 0.043(3) Uani 0.489(7) 1 d PDU A 1
H4A H -0.0993 0.1927 -0.1007 0.065 Uiso 0.489(7) 1 calc PR A 1
H4B H -0.0034 0.3389 -0.0089 0.065 Uiso 0.489(7) 1 calc PR A 1
H4C H -0.1495 0.2398 -0.0090 0.065 Uiso 0.489(7) 1 calc PR A 1
C4A C 0.0868(11) 0.3050(10) -0.0050(8) 0.049(3) Uiso 0.511(7) 1 d PD A 2
H4A1 H 0.0544 0.2696 -0.0815 0.073 Uiso 0.511(7) 1 calc PR A 2
H4A2 H 0.1940 0.3399 0.0295 0.073 Uiso 0.511(7) 1 calc PR A 2
H4A3 H 0.0529 0.3800 0.0131 0.073 Uiso 0.511(7) 1 calc PR A 2
C5 C 0.1359(14) 0.1648(15) -0.0033(10) 0.046(4) Uani 0.489(7) 1 d PDU A 1
H5A H 0.0888 0.1046 -0.0771 0.069 Uiso 0.489(7) 1 calc PR A 1
H5B H 0.1963 0.1246 0.0398 0.069 Uiso 0.489(7) 1 calc PR A 1
H5C H 0.1978 0.2562 0.0026 0.069 Uiso 0.489(7) 1 calc PR A 1
C5A C 0.0631(13) 0.0694(11) 0.0100(8) 0.055(3) Uiso 0.511(7) 1 d PD A 2
H5A1 H 0.0251 0.0296 -0.0668 0.083 Uiso 0.511(7) 1 calc PR A 2
H5A2 H 0.0254 -0.0016 0.0381 0.083 Uiso 0.511(7) 1 calc PR A 2
H5A3 H 0.1702 0.1033 0.0407 0.083 Uiso 0.511(7) 1 calc PR A 2
C6 C -0.1399(6) 0.2571(5) 0.1803(4) 0.0221(11) Uani 1 1 d . A .
C7 C -0.2337(6) 0.1368(6) 0.1837(4) 0.0285(13) Uani 1 1 d . . .
C8 C -0.3801(6) 0.1185(6) 0.1565(4) 0.0349(14) Uani 1 1 d . A .
H8 H -0.4449 0.0368 0.1570 0.042 Uiso 1 1 calc R . .
C9 C -0.4330(6) 0.2163(7) 0.1288(5) 0.0393(15) Uani 1 1 d . . .
H9 H -0.5333 0.2020 0.1108 0.047 Uiso 1 1 calc R A .
C10 C -0.3405(6) 0.3344(6) 0.1274(4) 0.0331(14) Uani 1 1 d . A .
H10 H -0.3783 0.4006 0.1071 0.040 Uiso 1 1 calc R . .
C11 C -0.1939(6) 0.3591(6) 0.1549(4) 0.0262(12) Uani 1 1 d . . .
C12 C -0.1818(7) 0.0280(6) 0.2169(5) 0.0395(15) Uani 1 1 d . A .
H12 H -0.0825 0.0460 0.2172 0.047 Uiso 1 1 calc R . .
C13 C -0.1665(11) 0.0395(9) 0.3276(7) 0.077(3) Uani 1 1 d . . .
H13A H -0.2618 0.0257 0.3304 0.116 Uiso 1 1 calc R A .
H13B H -0.0962 0.1313 0.3760 0.116 Uiso 1 1 calc R . .
H13C H -0.1317 -0.0312 0.3484 0.116 Uiso 1 1 calc R . .
C14 C -0.2805(10) -0.1190(7) 0.1421(7) 0.078(3) Uani 1 1 d . . .
H14A H -0.2396 -0.1845 0.1666 0.117 Uiso 1 1 calc R A .
H14B H -0.2865 -0.1266 0.0711 0.117 Uiso 1 1 calc R . .
H14C H -0.3787 -0.1400 0.1409 0.117 Uiso 1 1 calc R . .
C15 C -0.0938(7) 0.4945(6) 0.1546(5) 0.0347(14) Uani 1 1 d . A .
H15 H -0.0041 0.4811 0.1513 0.042 Uiso 1 1 calc R . .
C16 C -0.0473(10) 0.6090(7) 0.2565(6) 0.064(2) Uani 1 1 d . . .
H16A H 0.0208 0.6941 0.2580 0.096 Uiso 1 1 calc R A .
H16B H 0.0010 0.5824 0.3164 0.096 Uiso 1 1 calc R . .
H16C H -0.1337 0.6247 0.2610 0.096 Uiso 1 1 calc R . .
C17 C -0.1646(8) 0.5381(7) 0.0610(5) 0.0498(18) Uani 1 1 d . . .
H17A H -0.2472 0.5610 0.0666 0.075 Uiso 1 1 calc R A .
H17B H -0.1998 0.4620 -0.0048 0.075 Uiso 1 1 calc R . .
H17C H -0.0923 0.6192 0.0612 0.075 Uiso 1 1 calc R . .
C18 C 0.3043(6) 0.3474(5) 0.3098(4) 0.0221(11) Uani 1 1 d . A .
C19 C 0.3216(6) 0.2679(5) 0.3774(4) 0.0253(12) Uani 1 1 d . . .
C20 C 0.4081(6) 0.3372(6) 0.4843(4) 0.0317(13) Uani 1 1 d . A .
H20 H 0.4197 0.2855 0.5309 0.038 Uiso 1 1 calc R . .
C21 C 0.4774(6) 0.4788(6) 0.5245(4) 0.0363(14) Uani 1 1 d . . .
H21 H 0.5373 0.5234 0.5977 0.044 Uiso 1 1 calc R A .
C22 C 0.4596(6) 0.5562(6) 0.4576(4) 0.0352(14) Uani 1 1 d . A .
H22 H 0.5062 0.6540 0.4860 0.042 Uiso 1 1 calc R . .
C23 C 0.3749(5) 0.4931(5) 0.3499(4) 0.0234(11) Uani 1 1 d . . .
C24 C 0.2528(7) 0.1122(6) 0.3318(4) 0.0321(13) Uani 1 1 d . A .
H24 H 0.1529 0.0880 0.2761 0.038 Uiso 1 1 calc R . .
C25 C 0.2329(9) 0.0445(7) 0.4124(6) 0.056(2) Uani 1 1 d . . .
H25A H 0.3291 0.0625 0.4668 0.084 Uiso 1 1 calc R A .
H25B H 0.1803 -0.0554 0.3773 0.084 Uiso 1 1 calc R . .
H25C H 0.1767 0.0829 0.4450 0.084 Uiso 1 1 calc R . .
C26 C 0.3388(7) 0.0568(6) 0.2774(5) 0.0422(16) Uani 1 1 d . . .
H26A H 0.4328 0.0673 0.3306 0.063 Uiso 1 1 calc R A .
H26B H 0.3561 0.1086 0.2309 0.063 Uiso 1 1 calc R . .
H26C H 0.2829 -0.0412 0.2358 0.063 Uiso 1 1 calc R . .
C27 C 0.3651(6) 0.5746(6) 0.2737(4) 0.0311(13) Uani 1 1 d . A .
H27 H 0.2639 0.5294 0.2162 0.037 Uiso 1 1 calc R . .
C28 C 0.3880(10) 0.7239(7) 0.3222(6) 0.068(2) Uani 1 1 d . . .
H28A H 0.3150 0.7280 0.3505 0.101 Uiso 1 1 calc R A .
H28B H 0.3775 0.7687 0.2683 0.101 Uiso 1 1 calc R . .
H28C H 0.4864 0.7719 0.3792 0.101 Uiso 1 1 calc R . .
C29 C 0.4716(8) 0.5631(8) 0.2221(5) 0.0494(18) Uani 1 1 d . . .
H29A H 0.4564 0.6059 0.1671 0.074 Uiso 1 1 calc R A .
H29B H 0.4537 0.4654 0.1908 0.074 Uiso 1 1 calc R . .
H29C H 0.5726 0.6105 0.2756 0.074 Uiso 1 1 calc R . .
C30 C 0.1240(7) 0.6343(6) 0.7896(4) 0.0227(13) Uani 1 1 d . . .
C31 C 0.1948(6) 0.7120(7) 0.9089(5) 0.0331(15) Uani 1 1 d D B .
C32 C 0.0787(9) 0.7253(10) 0.9488(6) 0.081(3) Uani 1 1 d DU . .
H32A H 0.0142 0.6333 0.9395 0.122 Uiso 1 1 calc R B .
H32B H 0.0208 0.7700 0.9087 0.122 Uiso 1 1 calc R . .
H32C H 0.1264 0.7813 1.0236 0.122 Uiso 1 1 calc R . .
C33 C 0.2979(11) 0.6628(10) 0.9729(5) 0.093(3) Uani 1 1 d DU . .
H33A H 0.3293 0.7124 1.0476 0.139 Uiso 1 1 calc R B .
H33B H 0.3832 0.6792 0.9558 0.139 Uiso 1 1 calc R . .
H33C H 0.2504 0.5636 0.9581 0.139 Uiso 1 1 calc R . .
C34 C 0.2810(12) 0.8664(7) 0.9297(6) 0.108(4) Uani 1 1 d D . .
H34A H 0.2948 0.9227 0.9987 0.163 Uiso 1 1 calc R B .
H34B H 0.2258 0.8969 0.8748 0.163 Uiso 1 1 calc R . .
H34C H 0.3767 0.8769 0.9286 0.163 Uiso 1 1 calc R . .
C35 C 0.3559(6) 0.6279(6) 0.7659(4) 0.0279(13) Uani 1 1 d . . .
C36 C 0.4070(6) 0.5261(6) 0.7949(4) 0.0303(13) Uani 1 1 d . B .
C37 C 0.5545(7) 0.5502(7) 0.8201(4) 0.0373(15) Uani 1 1 d . . .
H37 H 0.5922 0.4831 0.8387 0.045 Uiso 1 1 calc R B .
C38 C 0.6478(6) 0.6703(6) 0.8187(4) 0.0363(15) Uani 1 1 d . B .
H38 H 0.7484 0.6855 0.8379 0.044 Uiso 1 1 calc R . .
C39 C 0.5941(6) 0.7675(6) 0.7894(5) 0.0373(15) Uani 1 1 d . . .
H39 H 0.6582 0.8487 0.7877 0.045 Uiso 1 1 calc R B .
C40 C 0.4489(6) 0.7483(6) 0.7627(4) 0.0295(13) Uani 1 1 d . B .
C41 C 0.3091(7) 0.3932(6) 0.7924(5) 0.0340(14) Uani 1 1 d . . .
H41 H 0.2199 0.4068 0.7967 0.041 Uiso 1 1 calc R B .
C42 C 0.3777(8) 0.3450(7) 0.8835(5) 0.0504(19) Uani 1 1 d . B .
H42A H 0.4609 0.3235 0.8779 0.076 Uiso 1 1 calc R . .
H42B H 0.3046 0.2621 0.8806 0.076 Uiso 1 1 calc R . .
H42C H 0.4115 0.4184 0.9505 0.076 Uiso 1 1 calc R . .
C43 C 0.2595(9) 0.2780(7) 0.6882(5) 0.060(2) Uani 1 1 d . B .
H43A H 0.1981 0.2993 0.6300 0.090 Uiso 1 1 calc R . .
H43B H 0.2032 0.1899 0.6910 0.090 Uiso 1 1 calc R . .
H43C H 0.3455 0.2711 0.6772 0.090 Uiso 1 1 calc R . .
C44 C 0.3917(7) 0.8546(6) 0.7256(5) 0.0372(14) Uani 1 1 d . . .
H44 H 0.2954 0.8398 0.7302 0.045 Uiso 1 1 calc R B .
C45 C 0.4921(9) 1.0036(7) 0.7901(8) 0.077(3) Uani 1 1 d . B .
H45A H 0.5201 1.0165 0.8652 0.116 Uiso 1 1 calc R . .
H45B H 0.4410 1.0650 0.7706 0.116 Uiso 1 1 calc R . .
H45C H 0.5800 1.0254 0.7762 0.116 Uiso 1 1 calc R . .
C46 C 0.3659(10) 0.8306(8) 0.6112(6) 0.067(2) Uani 1 1 d . B .
H46A H 0.4591 0.8449 0.6048 0.100 Uiso 1 1 calc R . .
H46B H 0.3245 0.8956 0.5862 0.100 Uiso 1 1 calc R . .
H46C H 0.2976 0.7357 0.5686 0.100 Uiso 1 1 calc R . .
C47 C -0.0900(5) 0.5347(5) 0.6366(4) 0.0224(11) Uani 1 1 d . . .
C48 C -0.1593(6) 0.3893(6) 0.5980(4) 0.0276(13) Uani 1 1 d . B .
C49 C -0.2429(6) 0.3247(6) 0.4907(5) 0.0340(14) Uani 1 1 d . . .
H49 H -0.2902 0.2270 0.4638 0.041 Uiso 1 1 calc R B .
C50 C -0.2593(6) 0.3981(6) 0.4220(4) 0.0378(15) Uani 1 1 d . B .
H50 H -0.3151 0.3511 0.3485 0.045 Uiso 1 1 calc R . .
C51 C -0.1940(6) 0.5407(6) 0.4606(4) 0.0345(14) Uani 1 1 d . . .
H51 H -0.2075 0.5910 0.4129 0.041 Uiso 1 1 calc R B .
C52 C -0.1093(6) 0.6121(6) 0.5673(4) 0.0251(12) Uani 1 1 d . B .
C53 C -0.1497(7) 0.3096(6) 0.6750(5) 0.0363(14) Uani 1 1 d . . .
H53 H -0.0477 0.3531 0.7315 0.044 Uiso 1 1 calc R B .
C54 C -0.1782(10) 0.1577(7) 0.6255(7) 0.069(2) Uani 1 1 d . B .
H54A H -0.2818 0.1088 0.5773 0.104 Uiso 1 1 calc R . .
H54B H -0.1536 0.1166 0.6810 0.104 Uiso 1 1 calc R . .
H54C H -0.1177 0.1501 0.5864 0.104 Uiso 1 1 calc R . .
C55 C -0.2529(8) 0.3241(7) 0.7272(6) 0.0491(17) Uani 1 1 d . B .
H55A H -0.2308 0.4223 0.7605 0.074 Uiso 1 1 calc R . .
H55B H -0.2401 0.2789 0.7809 0.074 Uiso 1 1 calc R . .
H55C H -0.3542 0.2805 0.6740 0.074 Uiso 1 1 calc R . .
C56 C -0.0403(7) 0.7684(6) 0.6121(5) 0.0335(14) Uani 1 1 d . . .
H56 H 0.0602 0.7941 0.6675 0.040 Uiso 1 1 calc R B .
C57 C -0.1306(7) 0.8276(7) 0.6671(5) 0.0435(16) Uani 1 1 d . B .
H57A H -0.2315 0.7993 0.6153 0.065 Uiso 1 1 calc R . .
H57B H -0.0854 0.9287 0.6953 0.065 Uiso 1 1 calc R . .
H57C H -0.1309 0.7914 0.7246 0.065 Uiso 1 1 calc R . .
C58 C -0.0251(9) 0.8401(8) 0.5313(6) 0.059(2) Uani 1 1 d . B .
H58A H 0.0253 0.8004 0.4935 0.088 Uiso 1 1 calc R . .
H58B H 0.0317 0.9392 0.5680 0.088 Uiso 1 1 calc R . .
H58C H -0.1225 0.8265 0.4810 0.088 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0284(4) 0.0399(4) 0.0227(3) 0.0061(2) 0.0090(2) 0.0150(3)
In1A 0.0254(7) 0.0350(7) 0.0195(6) 0.0045(4) 0.0084(5) 0.0125(5)
N1 0.011(2) 0.038(3) 0.019(2) 0.005(2) -0.0001(19) 0.008(2)
N2 0.021(2) 0.027(3) 0.021(2) 0.0078(19) 0.0059(19) 0.008(2)
N3 0.029(3) 0.033(3) 0.023(3) 0.009(2) 0.011(2) 0.012(3)
N4 0.022(3) 0.026(3) 0.023(2) 0.0067(19) 0.009(2) 0.010(2)
C1 0.027(3) 0.030(3) 0.023(3) 0.010(2) 0.007(3) 0.013(3)
C2 0.027(4) 0.051(4) 0.018(3) -0.005(3) 0.000(3) 0.011(3)
C3 0.024(4) 0.040(5) 0.034(5) 0.004(4) 0.015(3) 0.008(4)
C4 0.057(6) 0.059(5) 0.021(4) 0.023(4) 0.012(4) 0.031(4)
C5 0.035(6) 0.068(7) 0.023(5) -0.006(4) 0.025(5) 0.001(4)
C6 0.016(3) 0.025(3) 0.022(3) 0.005(2) 0.006(2) 0.007(2)
C7 0.022(3) 0.029(3) 0.024(3) 0.001(2) 0.005(2) 0.007(3)
C8 0.028(3) 0.036(3) 0.032(3) 0.008(3) 0.011(3) 0.002(3)
C9 0.020(3) 0.050(4) 0.043(4) 0.015(3) 0.008(3) 0.013(3)
C10 0.028(3) 0.050(4) 0.029(3) 0.023(3) 0.011(2) 0.020(3)
C11 0.024(3) 0.033(3) 0.024(3) 0.010(2) 0.012(2) 0.011(3)
C12 0.033(4) 0.033(3) 0.053(4) 0.011(3) 0.021(3) 0.014(3)
C13 0.109(7) 0.080(6) 0.083(6) 0.057(5) 0.047(5) 0.064(6)
C14 0.067(6) 0.030(4) 0.109(7) -0.003(4) 0.025(5) 0.013(4)
C15 0.038(4) 0.044(4) 0.036(3) 0.023(3) 0.024(3) 0.019(3)
C16 0.084(6) 0.032(4) 0.060(5) 0.005(3) 0.032(4) 0.002(4)
C17 0.051(4) 0.068(5) 0.054(4) 0.041(4) 0.028(4) 0.033(4)
C18 0.021(3) 0.024(3) 0.026(3) 0.012(2) 0.010(2) 0.011(2)
C19 0.024(3) 0.030(3) 0.027(3) 0.010(2) 0.014(2) 0.013(2)
C20 0.031(3) 0.041(4) 0.033(3) 0.019(3) 0.016(3) 0.018(3)
C21 0.031(3) 0.047(4) 0.026(3) 0.013(3) 0.006(2) 0.016(3)
C22 0.028(3) 0.029(3) 0.030(3) -0.003(3) 0.003(3) 0.004(3)
C23 0.020(3) 0.021(3) 0.029(3) 0.010(2) 0.012(2) 0.004(2)
C24 0.032(3) 0.028(3) 0.036(3) 0.017(3) 0.012(3) 0.011(3)
C25 0.083(6) 0.032(3) 0.061(4) 0.025(3) 0.041(4) 0.011(4)
C26 0.047(4) 0.029(3) 0.059(4) 0.017(3) 0.026(3) 0.021(3)
C27 0.028(3) 0.034(3) 0.035(3) 0.018(3) 0.010(3) 0.015(3)
C28 0.099(7) 0.039(4) 0.058(5) 0.022(4) 0.018(4) 0.031(4)
C29 0.051(4) 0.065(5) 0.063(4) 0.051(4) 0.035(4) 0.030(4)
C30 0.026(3) 0.020(3) 0.022(3) 0.010(2) 0.011(3) 0.005(3)
C31 0.026(3) 0.055(4) 0.022(3) 0.010(3) 0.012(3) 0.019(3)
C32 0.067(5) 0.112(5) 0.041(4) -0.004(3) 0.016(3) 0.028(4)
C33 0.128(6) 0.117(5) 0.036(3) 0.007(3) 0.016(3) 0.088(5)
C34 0.170(9) 0.050(4) 0.038(4) -0.023(3) 0.028(5) -0.009(5)
C35 0.026(3) 0.037(3) 0.017(3) 0.004(2) 0.006(2) 0.012(3)
C36 0.031(3) 0.044(3) 0.020(3) 0.012(2) 0.011(2) 0.017(3)
C37 0.032(4) 0.053(4) 0.035(3) 0.016(3) 0.014(3) 0.027(3)
C38 0.019(3) 0.054(4) 0.029(3) 0.010(3) 0.007(2) 0.010(3)
C39 0.023(3) 0.040(4) 0.041(3) 0.005(3) 0.011(3) 0.010(3)
C40 0.028(3) 0.028(3) 0.025(3) 0.003(2) 0.009(2) 0.007(3)
C41 0.035(3) 0.031(3) 0.038(3) 0.013(3) 0.015(3) 0.014(3)
C42 0.064(5) 0.052(4) 0.063(5) 0.036(4) 0.039(4) 0.033(4)
C43 0.073(6) 0.054(5) 0.040(4) 0.012(3) 0.028(4) 0.001(4)
C44 0.035(4) 0.023(3) 0.051(4) 0.012(3) 0.014(3) 0.012(3)
C45 0.058(5) 0.034(4) 0.129(8) 0.016(4) 0.034(5) 0.016(4)
C46 0.100(7) 0.077(6) 0.062(5) 0.048(4) 0.045(5) 0.057(5)
C47 0.015(3) 0.029(3) 0.021(3) 0.004(2) 0.007(2) 0.008(2)
C48 0.024(3) 0.033(3) 0.027(3) 0.008(2) 0.007(2) 0.017(3)
C49 0.031(3) 0.031(3) 0.037(3) 0.008(3) 0.014(3) 0.011(3)
C50 0.031(3) 0.043(4) 0.020(3) -0.004(3) 0.004(2) 0.006(3)
C51 0.027(3) 0.052(4) 0.021(3) 0.015(3) 0.004(2) 0.015(3)
C52 0.021(3) 0.028(3) 0.030(3) 0.013(2) 0.011(2) 0.011(2)
C53 0.037(4) 0.023(3) 0.048(4) 0.016(3) 0.014(3) 0.012(3)
C54 0.100(7) 0.033(4) 0.088(6) 0.029(4) 0.040(5) 0.037(4)
C55 0.043(4) 0.056(4) 0.063(4) 0.036(4) 0.027(3) 0.022(4)
C56 0.035(3) 0.030(3) 0.042(3) 0.017(3) 0.017(3) 0.016(3)
C57 0.049(4) 0.041(4) 0.044(4) 0.014(3) 0.016(3) 0.027(3)
C58 0.075(6) 0.053(4) 0.058(4) 0.035(4) 0.030(4) 0.023(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
In1 N1 2.329(5) . ?
N1 C1 1.379(8) . ?
N1 C6 1.404(7) . ?
N2 C1 1.286(7) . ?
N2 C18 1.406(6) . ?
N3 C30 1.387(8) . ?
N3 C35 1.447(8) . ?
N4 C30 1.269(7) . ?
N4 C47 1.413(6) . ?
C1 C2 1.558(9) . ?
C2 C5A 1.397(11) . ?
C2 C4 1.430(11) . ?
C2 C3A 1.536(9) . ?
C2 C5 1.537(11) . ?
C2 C3 1.617(11) . ?
C2 C4A 1.655(11) . ?
C6 C7 1.408(8) . ?
C6 C11 1.414(7) . ?
C7 C8 1.391(8) . ?
C7 C12 1.507(8) . ?
C8 C9 1.375(8) . ?
C9 C10 1.372(8) . ?
C10 C11 1.380(8) . ?
C11 C15 1.537(8) . ?
C12 C13 1.510(10) . ?
C12 C14 1.529(9) . ?
C15 C16 1.516(9) . ?
C15 C17 1.531(8) . ?
C18 C19 1.414(7) . ?
C18 C23 1.416(7) . ?
C19 C20 1.389(7) . ?
C19 C24 1.510(7) . ?
C20 C21 1.377(8) . ?
C21 C22 1.388(8) . ?
C22 C23 1.391(7) . ?
C23 C27 1.526(7) . ?
C24 C26 1.521(8) . ?
C24 C25 1.523(8) . ?
C27 C28 1.513(8) . ?
C27 C29 1.541(9) . ?
C30 C31 1.538(8) . ?
C31 C33 1.457(8) . ?
C31 C32 1.527(9) . ?
C31 C34 1.556(9) . ?
C35 C40 1.403(8) . ?
C35 C36 1.413(8) . ?
C36 C37 1.394(8) . ?
C36 C41 1.490(8) . ?
C37 C38 1.391(9) . ?
C38 C39 1.381(8) . ?
C39 C40 1.378(8) . ?
C40 C44 1.529(8) . ?
C41 C42 1.528(8) . ?
C41 C43 1.535(8) . ?
C44 C46 1.516(9) . ?
C44 C45 1.518(9) . ?
C47 C48 1.412(7) . ?
C47 C52 1.417(7) . ?
C48 C49 1.386(7) . ?
C48 C53 1.520(8) . ?
C49 C50 1.375(8) . ?
C50 C51 1.384(8) . ?
C51 C52 1.389(7) . ?
C52 C56 1.515(7) . ?
C53 C55 1.523(9) . ?
C53 C54 1.525(8) . ?
C56 C58 1.540(9) . ?
C56 C57 1.585(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
C1 N1 C6 129.4(5) . . ?
C1 N1 In1 126.3(4) . . ?
C6 N1 In1 104.3(3) . . ?
C1 N2 C18 119.9(5) . . ?
C30 N3 C35 130.1(5) . . ?
C30 N4 C47 119.4(5) . . ?
N2 C1 N1 122.2(5) . . ?
N2 C1 C2 113.4(6) . . ?
N1 C1 C2 124.4(6) . . ?
C5A C2 C4 133.7(8) . . ?
C5A C2 C3A 115.0(7) . . ?
C4 C2 C3A 45.6(6) . . ?
C5A C2 C5 47.4(8) . . ?
C4 C2 C5 108.6(9) . . ?
C3A C2 C5 132.2(8) . . ?
C5A C2 C1 110.5(7) . . ?
C4 C2 C1 115.6(7) . . ?
C3A C2 C1 116.9(6) . . ?
C5 C2 C1 110.7(7) . . ?
C5A C2 C3 57.3(7) . . ?
C4 C2 C3 112.0(8) . . ?
C3A C2 C3 68.5(6) . . ?
C5 C2 C3 103.3(8) . . ?
C1 C2 C3 105.9(6) . . ?
C5A C2 C4A 111.0(8) . . ?
C4 C2 C4A 55.1(7) . . ?
C3A C2 C4A 100.2(6) . . ?
C5 C2 C4A 64.6(8) . . ?
C1 C2 C4A 101.9(6) . . ?
C3 C2 C4A 152.1(7) . . ?
N1 C6 C7 120.1(5) . . ?
N1 C6 C11 119.6(5) . . ?
C7 C6 C11 119.8(5) . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 C12 118.6(5) . . ?
C6 C7 C12 122.8(5) . . ?
C9 C8 C7 121.3(6) . . ?
C10 C9 C8 119.8(6) . . ?
C9 C10 C11 121.5(5) . . ?
C10 C11 C6 118.9(5) . . ?
C10 C11 C15 119.6(5) . . ?
C6 C11 C15 121.5(5) . . ?
C7 C12 C13 110.4(6) . . ?
C7 C12 C14 113.3(6) . . ?
C13 C12 C14 110.0(7) . . ?
C16 C15 C17 109.5(5) . . ?
C16 C15 C11 109.5(5) . . ?
C17 C15 C11 113.5(5) . . ?
N2 C18 C19 119.1(4) . . ?
N2 C18 C23 119.9(4) . . ?
C19 C18 C23 120.8(5) . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 C24 122.2(5) . . ?
C18 C19 C24 119.7(4) . . ?
C21 C20 C19 121.9(5) . . ?
C20 C21 C22 119.8(5) . . ?
C21 C22 C23 121.2(5) . . ?
C22 C23 C18 118.3(5) . . ?
C22 C23 C27 122.0(5) . . ?
C18 C23 C27 119.5(4) . . ?
C19 C24 C26 110.0(5) . . ?
C19 C24 C25 113.0(5) . . ?
C26 C24 C25 112.3(5) . . ?
C28 C27 C23 114.2(5) . . ?
C28 C27 C29 111.3(6) . . ?
C23 C27 C29 109.8(4) . . ?
N4 C30 N3 121.8(5) . . ?
N4 C30 C31 114.2(6) . . ?
N3 C30 C31 124.0(6) . . ?
C33 C31 C32 113.1(7) . . ?
C33 C31 C30 115.7(5) . . ?
C32 C31 C30 110.8(6) . . ?
C33 C31 C34 106.5(7) . . ?
C32 C31 C34 100.6(7) . . ?
C30 C31 C34 108.8(5) . . ?
C40 C35 C36 121.8(5) . . ?
C40 C35 N3 119.8(5) . . ?
C36 C35 N3 118.2(5) . . ?
C37 C36 C35 116.9(6) . . ?
C37 C36 C41 119.9(5) . . ?
C35 C36 C41 123.0(5) . . ?
C38 C37 C36 121.5(6) . . ?
C39 C38 C37 120.1(6) . . ?
C40 C39 C38 120.9(6) . . ?
C39 C40 C35 118.8(5) . . ?
C39 C40 C44 119.4(5) . . ?
C35 C40 C44 121.7(5) . . ?
C36 C41 C42 113.9(5) . . ?
C36 C41 C43 110.9(5) . . ?
C42 C41 C43 108.7(5) . . ?
C46 C44 C45 109.1(6) . . ?
C46 C44 C40 109.4(5) . . ?
C45 C44 C40 114.1(5) . . ?
C48 C47 N4 118.6(4) . . ?
C48 C47 C52 120.6(4) . . ?
N4 C47 C52 120.5(5) . . ?
C49 C48 C47 118.2(5) . . ?
C49 C48 C53 121.9(5) . . ?
C47 C48 C53 119.7(5) . . ?
C50 C49 C48 121.9(5) . . ?
C49 C50 C51 119.6(5) . . ?
C50 C51 C52 121.5(5) . . ?
C51 C52 C47 118.1(5) . . ?
C51 C52 C56 122.6(5) . . ?
C47 C52 C56 119.2(5) . . ?
C48 C53 C55 110.0(5) . . ?
C48 C53 C54 113.7(5) . . ?
C55 C53 C54 110.7(6) . . ?
C52 C56 C58 114.8(5) . . ?
C52 C56 C57 110.2(5) . . ?
C58 C56 C57 108.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        26.60
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.061