Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'


loop_
_publ_author_name
'Jones, Cameron'
'Baker, Robert J.'
'Farley, Robert D.'
'Kloth, Marc'
'Murphy, D. M.'

_publ_contact_author_name     	'Dr Cameron Jones'  
_publ_contact_author_address 
;
Department of Chemistry
University of Wales
P.O. Box 912
Park Place
Cardiff
CF10 3TB
UNITED KINGDOM
;

_publ_contact_author_email       'JONESCA6@CARDIFF.AC.UK'

_publ_section_title		
;
Title 	Synthesis and Characterisation of the First Carbene and
Diazabutadiene-Indium(II) Complexes
;


data_compound_5
_database_code_CSD                  182443

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C59.50 H67.50 Br4 In2 N4'
_chemical_formula_weight          1387.95

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'
'Br'  'Br'  -0.2901   2.4595
'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    P21/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                    14.886(3)
_cell_length_b                    15.474(3)
_cell_length_c                    26.145(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.25(3)
_cell_angle_gamma                 90.00
_cell_volume                      5885(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.566
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2762
_exptl_absorpt_coefficient_mu     3.539
_exptl_absorpt_correction_type    'sortav (Blessing)'
_exptl_absorpt_correction_T_min   0.54
_exptl_absorpt_correction_T_max   0.70
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   '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             83580
_diffrn_reflns_av_R_equivalents   0.0819
_diffrn_reflns_av_sigmaI/netI     0.0497
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          26.05
_reflns_number_total              11582
_reflns_number_gt                 9147
_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.
;

_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^)+(0.0553P)^2^+24.7893P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          11582
_refine_ls_number_parameters      590
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0726
_refine_ls_R_factor_gt            0.0528
_refine_ls_wR_factor_ref          0.1294
_refine_ls_wR_factor_gt           0.1208
_refine_ls_goodness_of_fit_ref    1.076
_refine_ls_restrained_S_all       1.080
_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 0.48745(3) 0.09279(2) 0.228841(16) 0.02243(11) Uani 1 1 d . . .
Br1 Br 0.42514(4) 0.02257(4) 0.30262(3) 0.03648(17) Uani 1 1 d . . .
N1 N 0.6528(3) 0.0151(3) 0.18124(18) 0.0215(10) Uani 1 1 d . . .
C1 C 0.6077(3) 0.0081(3) 0.2205(2) 0.0193(11) Uani 1 1 d . . .
In2 In 0.50667(3) 0.26498(2) 0.253796(16) 0.02335(11) Uani 1 1 d . . .
Br2 Br 0.37661(4) 0.03551(4) 0.14739(3) 0.03429(16) Uani 1 1 d . . .
N2 N 0.6405(3) -0.0639(3) 0.24649(18) 0.0223(10) Uani 1 1 d . . .
C2 C 0.7149(4) -0.0531(4) 0.1827(3) 0.0292(14) Uani 1 1 d . . .
H2 H 0.7542 -0.0625 0.1599 0.035 Uiso 1 1 calc R . .
Br3 Br 0.56001(4) 0.36842(4) 0.19000(3) 0.03323(16) Uani 1 1 d . . .
N3 N 0.4057(3) 0.4024(3) 0.32033(19) 0.0246(10) Uani 1 1 d . . .
C3 C 0.7062(4) -0.1022(4) 0.2235(2) 0.0291(14) Uani 1 1 d . . .
H3 H 0.7383 -0.1527 0.2345 0.035 Uiso 1 1 calc R . .
Br4 Br 0.63872(4) 0.26629(4) 0.33539(3) 0.03168(15) Uani 1 1 d . . .
N4 N 0.3092(3) 0.3428(3) 0.2580(2) 0.0279(11) Uani 1 1 d . . .
C4 C 0.6479(4) 0.0875(4) 0.1456(2) 0.0256(13) Uani 1 1 d . . .
C5 C 0.6986(4) 0.1616(4) 0.1641(2) 0.0268(13) Uani 1 1 d . . .
C6 C 0.6947(4) 0.2299(4) 0.1295(2) 0.0282(13) Uani 1 1 d . . .
H6 H 0.7288 0.2794 0.1406 0.034 Uiso 1 1 calc R . .
C7 C 0.6422(5) 0.2276(4) 0.0793(3) 0.0361(15) Uani 1 1 d . . .
C8 C 0.5944(4) 0.1511(4) 0.0619(3) 0.0343(15) Uani 1 1 d . . .
H8 H 0.5593 0.1483 0.0279 0.041 Uiso 1 1 calc R . .
C9 C 0.5985(4) 0.0793(4) 0.0945(3) 0.0309(14) Uani 1 1 d . . .
C10 C 0.7556(4) 0.1661(4) 0.2182(3) 0.0337(15) Uani 1 1 d . . .
H10A H 0.7172 0.1810 0.2421 0.050 Uiso 1 1 calc R . .
H10B H 0.8024 0.2092 0.2196 0.050 Uiso 1 1 calc R . .
H10C H 0.7838 0.1110 0.2277 0.050 Uiso 1 1 calc R . .
C11 C 0.6358(5) 0.3053(5) 0.0437(3) 0.0473(18) Uani 1 1 d . . .
H11A H 0.6289 0.3567 0.0631 0.071 Uiso 1 1 calc R . .
H11B H 0.5837 0.2991 0.0151 0.071 Uiso 1 1 calc R . .
H11C H 0.6908 0.3096 0.0302 0.071 Uiso 1 1 calc R . .
C12 C 0.5502(5) -0.0038(4) 0.0745(3) 0.0406(16) Uani 1 1 d . . .
H12A H 0.4938 0.0094 0.0502 0.061 Uiso 1 1 calc R . .
H12B H 0.5369 -0.0361 0.1033 0.061 Uiso 1 1 calc R . .
H12C H 0.5891 -0.0373 0.0571 0.061 Uiso 1 1 calc R . .
C13 C 0.6184(4) -0.0960(3) 0.2945(2) 0.0237(12) Uani 1 1 d . . .
C14 C 0.5558(4) -0.1639(4) 0.2909(2) 0.0266(13) Uani 1 1 d . . .
C15 C 0.5399(4) -0.1964(4) 0.3384(3) 0.0329(15) Uani 1 1 d . . .
H15 H 0.4996 -0.2425 0.3377 0.039 Uiso 1 1 calc R . .
C16 C 0.5826(5) -0.1618(4) 0.3861(3) 0.0355(15) Uani 1 1 d . . .
C17 C 0.6440(4) -0.0935(4) 0.3870(3) 0.0320(14) Uani 1 1 d . . .
H17 H 0.6727 -0.0699 0.4190 0.038 Uiso 1 1 calc R . .
C18 C 0.6634(4) -0.0598(4) 0.3414(2) 0.0269(13) Uani 1 1 d . . .
C19 C 0.5051(4) -0.1990(4) 0.2400(3) 0.0354(15) Uani 1 1 d . . .
H19A H 0.4753 -0.1525 0.2185 0.053 Uiso 1 1 calc R . .
H19B H 0.4598 -0.2397 0.2460 0.053 Uiso 1 1 calc R . .
H19C H 0.5475 -0.2273 0.2225 0.053 Uiso 1 1 calc R . .
C20 C 0.5654(6) -0.1981(5) 0.4367(3) 0.0495(19) Uani 1 1 d . . .
H20A H 0.5010 -0.1950 0.4366 0.074 Uiso 1 1 calc R . .
H20B H 0.5992 -0.1651 0.4656 0.074 Uiso 1 1 calc R . .
H20C H 0.5851 -0.2573 0.4402 0.074 Uiso 1 1 calc R . .
C21 C 0.7312(5) 0.0136(4) 0.3436(3) 0.0370(15) Uani 1 1 d . . .
H21A H 0.7723 0.0012 0.3207 0.056 Uiso 1 1 calc R . .
H21B H 0.7658 0.0201 0.3788 0.056 Uiso 1 1 calc R . .
H21C H 0.6985 0.0662 0.3326 0.056 Uiso 1 1 calc R . .
C22 C 0.3989(4) 0.3461(4) 0.2798(2) 0.0241(12) Uani 1 1 d . . .
C23 C 0.3190(4) 0.4334(4) 0.3230(3) 0.0320(14) Uani 1 1 d . . .
H23 H 0.3056 0.4727 0.3472 0.038 Uiso 1 1 calc R . .
C24 C 0.2590(4) 0.3966(4) 0.2844(3) 0.0327(14) Uani 1 1 d . . .
H24 H 0.1957 0.4049 0.2765 0.039 Uiso 1 1 calc R . .
C25 C 0.4863(4) 0.4362(4) 0.3563(2) 0.0259(13) Uani 1 1 d . . .
C26 C 0.5072(4) 0.4035(4) 0.4070(3) 0.0332(14) Uani 1 1 d . . .
C27 C 0.5765(5) 0.4441(4) 0.4423(3) 0.0391(16) Uani 1 1 d . . .
H27 H 0.5912 0.4238 0.4765 0.047 Uiso 1 1 calc R . .
C28 C 0.6246(4) 0.5137(4) 0.4288(3) 0.0367(16) Uani 1 1 d . . .
C29 C 0.6023(4) 0.5430(4) 0.3777(3) 0.0349(15) Uani 1 1 d . . .
H29 H 0.6347 0.5894 0.3680 0.042 Uiso 1 1 calc R . .
C30 C 0.5330(4) 0.5054(4) 0.3403(2) 0.0280(13) Uani 1 1 d . . .
C31 C 0.4565(6) 0.3265(5) 0.4227(3) 0.052(2) Uani 1 1 d . . .
H31A H 0.3934 0.3418 0.4210 0.078 Uiso 1 1 calc R . .
H31B H 0.4845 0.3097 0.4578 0.078 Uiso 1 1 calc R . .
H31C H 0.4594 0.2793 0.3993 0.078 Uiso 1 1 calc R . .
C32 C 0.6982(5) 0.5578(5) 0.4692(3) 0.054(2) Uani 1 1 d . . .
H32A H 0.6761 0.5666 0.5007 0.081 Uiso 1 1 calc R . .
H32B H 0.7130 0.6125 0.4558 0.081 Uiso 1 1 calc R . .
H32C H 0.7522 0.5221 0.4766 0.081 Uiso 1 1 calc R . .
C33 C 0.5108(5) 0.5388(4) 0.2845(3) 0.0390(16) Uani 1 1 d . . .
H33A H 0.5459 0.5074 0.2639 0.058 Uiso 1 1 calc R . .
H33B H 0.5258 0.5991 0.2843 0.058 Uiso 1 1 calc R . .
H33C H 0.4464 0.5311 0.2700 0.058 Uiso 1 1 calc R . .
C34 C 0.2660(4) 0.2921(4) 0.2133(2) 0.0259(13) Uani 1 1 d . . .
C35 C 0.2277(4) 0.2125(4) 0.2226(2) 0.0285(13) Uani 1 1 d . . .
C36 C 0.1844(4) 0.1664(4) 0.1793(3) 0.0327(14) Uani 1 1 d . . .
H36 H 0.1590 0.1130 0.1844 0.039 Uiso 1 1 calc R . .
C37 C 0.1770(4) 0.1960(4) 0.1288(3) 0.0329(14) Uani 1 1 d . . .
C38 C 0.2135(4) 0.2768(4) 0.1213(3) 0.0330(14) Uani 1 1 d . . .
H38 H 0.2081 0.2980 0.0875 0.040 Uiso 1 1 calc R . .
C39 C 0.2578(4) 0.3261(4) 0.1637(3) 0.0310(14) Uani 1 1 d . . .
C40 C 0.2333(5) 0.1793(4) 0.2774(3) 0.0370(15) Uani 1 1 d . . .
H40A H 0.2958 0.1823 0.2966 0.056 Uiso 1 1 calc R . .
H40B H 0.2126 0.1204 0.2759 0.056 Uiso 1 1 calc R . .
H40C H 0.1950 0.2140 0.2945 0.056 Uiso 1 1 calc R . .
C41 C 0.1323(5) 0.1413(5) 0.0823(3) 0.0449(17) Uani 1 1 d . . .
H41A H 0.1761 0.1001 0.0747 0.067 Uiso 1 1 calc R . .
H41B H 0.1120 0.1778 0.0524 0.067 Uiso 1 1 calc R . .
H41C H 0.0806 0.1112 0.0902 0.067 Uiso 1 1 calc R . .
C42 C 0.2947(5) 0.4155(4) 0.1550(3) 0.0386(16) Uani 1 1 d . . .
H42A H 0.2623 0.4583 0.1706 0.058 Uiso 1 1 calc R . .
H42B H 0.2860 0.4264 0.1181 0.058 Uiso 1 1 calc R . .
H42C H 0.3590 0.4182 0.1707 0.058 Uiso 1 1 calc R . .
C43 C 0.3659(8) 0.4529(6) -0.0031(4) 0.079(3) Uani 1 1 d . . .
H43A H 0.3940 0.4803 0.0293 0.119 Uiso 1 1 calc R . .
H43B H 0.3076 0.4796 -0.0170 0.119 Uiso 1 1 calc R . .
H43C H 0.4051 0.4591 -0.0277 0.119 Uiso 1 1 calc R . .
C44 C 0.3519(5) 0.3590(5) 0.0063(3) 0.0496(19) Uani 1 1 d . . .
C45 C 0.2938(6) 0.3098(6) -0.0299(3) 0.062(2) Uani 1 1 d . . .
H45 H 0.2617 0.3355 -0.0605 0.074 Uiso 1 1 calc R . .
C46 C 0.2818(7) 0.2224(6) -0.0217(3) 0.065(2) Uani 1 1 d . . .
H46 H 0.2421 0.1895 -0.0464 0.078 Uiso 1 1 calc R . .
C47 C 0.3295(7) 0.1856(6) 0.0234(4) 0.064(2) Uani 1 1 d . . .
H47 H 0.3222 0.1269 0.0290 0.077 Uiso 1 1 calc R . .
C48 C 0.3887(6) 0.2334(6) 0.0611(4) 0.062(2) Uani 1 1 d . . .
H48 H 0.4203 0.2080 0.0919 0.075 Uiso 1 1 calc R . .
C49 C 0.3988(5) 0.3195(6) 0.0513(3) 0.053(2) Uani 1 1 d . . .
H49 H 0.4386 0.3524 0.0759 0.064 Uiso 1 1 calc R . .
C50 C 0.6155(8) 0.2823(7) -0.1003(4) 0.093(3) Uiso 1 1 d D . .
C51 C 0.5936(8) 0.3650(7) -0.1181(4) 0.090(3) Uiso 1 1 d D . .
H51 H 0.6391 0.4053 -0.1200 0.108 Uiso 1 1 calc R . .
C52 C 0.4997(8) 0.3864(9) -0.1333(5) 0.117(4) Uiso 1 1 d D . .
H52 H 0.4838 0.4412 -0.1469 0.141 Uiso 1 1 calc R . .
C53 C 0.4315(8) 0.3302(7) -0.1290(4) 0.091(3) Uiso 1 1 d D . .
H53 H 0.3698 0.3451 -0.1390 0.109 Uiso 1 1 calc R . .
C54 C 0.4588(8) 0.2507(8) -0.1090(5) 0.098(4) Uiso 1 1 d D . .
H54 H 0.4156 0.2105 -0.1033 0.117 Uiso 1 1 calc R . .
C55 C 0.5486(6) 0.2314(7) -0.0977(4) 0.070(3) Uiso 1 1 d D . .
H55 H 0.5641 0.1751 -0.0868 0.084 Uiso 1 1 calc R . .
C56 C 0.7114(10) 0.2547(9) -0.0846(6) 0.119(5) Uiso 1 1 d D . .
H56A H 0.7184 0.2179 -0.0544 0.179 Uiso 1 1 calc R . .
H56B H 0.7502 0.3045 -0.0762 0.179 Uiso 1 1 calc R . .
H56C H 0.7286 0.2235 -0.1128 0.179 Uiso 1 1 calc R . .
C57 C 0.5200(11) 0.0497(10) 0.4651(6) 0.132(5) Uiso 1 1 d D . .
C58 C 0.4383(9) 0.0125(9) 0.4572(5) 0.104(4) Uiso 1 1 d D . .
C59 C 0.4089(12) -0.0419(11) 0.4877(7) 0.136(5) Uiso 1 1 d D . .
C60 C 0.5544(14) 0.1003(13) 0.4408(8) 0.085(6) Uiso 0.50 1 d PD . .

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 0.0199(2) 0.01451(19) 0.0337(2) -0.00067(16) 0.00760(16) 0.00115(15)
Br1 0.0323(3) 0.0394(4) 0.0414(4) 0.0085(3) 0.0161(3) 0.0072(3)
N1 0.023(2) 0.010(2) 0.031(3) -0.0025(19) 0.007(2) -0.0006(18)
C1 0.014(3) 0.015(3) 0.029(3) -0.002(2) 0.005(2) -0.002(2)
In2 0.0205(2) 0.01496(19) 0.0354(2) -0.00215(17) 0.00792(17) 0.00166(15)
Br2 0.0276(3) 0.0374(4) 0.0367(4) -0.0005(3) 0.0042(3) -0.0053(3)
N2 0.021(2) 0.014(2) 0.032(3) 0.002(2) 0.006(2) 0.0034(18)
C2 0.026(3) 0.020(3) 0.045(4) 0.000(3) 0.016(3) 0.005(2)
Br3 0.0358(3) 0.0271(3) 0.0397(4) 0.0032(3) 0.0147(3) 0.0018(3)
N3 0.024(2) 0.017(2) 0.035(3) 0.001(2) 0.011(2) 0.0016(19)
C3 0.027(3) 0.019(3) 0.044(4) 0.002(3) 0.014(3) 0.004(2)
Br4 0.0271(3) 0.0278(3) 0.0388(4) 0.0009(3) 0.0039(3) 0.0007(2)
N4 0.024(3) 0.021(3) 0.040(3) 0.000(2) 0.009(2) 0.004(2)
C4 0.027(3) 0.019(3) 0.035(3) 0.002(2) 0.016(3) 0.006(2)
C5 0.025(3) 0.021(3) 0.039(4) -0.004(3) 0.014(3) -0.003(2)
C6 0.032(3) 0.015(3) 0.042(4) -0.002(3) 0.018(3) -0.001(2)
C7 0.039(4) 0.028(3) 0.047(4) 0.008(3) 0.022(3) 0.006(3)
C8 0.038(4) 0.035(4) 0.033(4) 0.008(3) 0.013(3) 0.002(3)
C9 0.035(3) 0.024(3) 0.038(4) -0.003(3) 0.016(3) 0.000(3)
C10 0.034(3) 0.026(3) 0.044(4) -0.009(3) 0.015(3) -0.010(3)
C11 0.059(5) 0.038(4) 0.050(5) 0.016(3) 0.022(4) 0.001(3)
C12 0.047(4) 0.034(4) 0.044(4) -0.004(3) 0.015(3) -0.014(3)
C13 0.024(3) 0.017(3) 0.031(3) 0.004(2) 0.007(2) 0.005(2)
C14 0.022(3) 0.019(3) 0.040(4) 0.005(3) 0.009(3) 0.004(2)
C15 0.034(3) 0.017(3) 0.051(4) 0.007(3) 0.017(3) -0.003(3)
C16 0.040(4) 0.030(3) 0.040(4) 0.003(3) 0.018(3) 0.006(3)
C17 0.033(3) 0.026(3) 0.036(4) -0.003(3) 0.005(3) 0.002(3)
C18 0.025(3) 0.016(3) 0.039(4) 0.002(3) 0.007(3) 0.006(2)
C19 0.031(3) 0.027(3) 0.048(4) -0.001(3) 0.009(3) -0.008(3)
C20 0.070(5) 0.043(4) 0.043(4) 0.007(3) 0.029(4) 0.005(4)
C21 0.042(4) 0.026(3) 0.040(4) -0.005(3) 0.001(3) -0.008(3)
C22 0.027(3) 0.017(3) 0.029(3) 0.001(2) 0.008(2) -0.001(2)
C23 0.029(3) 0.025(3) 0.046(4) -0.006(3) 0.017(3) 0.003(3)
C24 0.022(3) 0.027(3) 0.049(4) -0.005(3) 0.009(3) 0.009(3)
C25 0.021(3) 0.024(3) 0.035(3) -0.005(3) 0.010(2) -0.001(2)
C26 0.033(3) 0.028(3) 0.041(4) -0.002(3) 0.014(3) -0.002(3)
C27 0.044(4) 0.038(4) 0.032(4) -0.006(3) 0.003(3) -0.004(3)
C28 0.024(3) 0.034(4) 0.052(4) -0.013(3) 0.008(3) -0.004(3)
C29 0.031(3) 0.028(3) 0.048(4) -0.005(3) 0.016(3) -0.001(3)
C30 0.029(3) 0.017(3) 0.042(4) -0.005(3) 0.017(3) -0.001(2)
C31 0.063(5) 0.045(4) 0.050(5) 0.011(4) 0.015(4) -0.014(4)
C32 0.040(4) 0.060(5) 0.058(5) -0.014(4) 0.000(4) -0.016(4)
C33 0.048(4) 0.024(3) 0.049(4) 0.002(3) 0.020(3) -0.001(3)
C34 0.021(3) 0.020(3) 0.037(4) 0.000(3) 0.006(2) 0.007(2)
C35 0.023(3) 0.023(3) 0.041(4) 0.001(3) 0.010(3) 0.008(2)
C36 0.027(3) 0.023(3) 0.049(4) -0.005(3) 0.011(3) -0.005(3)
C37 0.025(3) 0.032(3) 0.043(4) -0.006(3) 0.010(3) 0.001(3)
C38 0.026(3) 0.039(4) 0.036(4) 0.007(3) 0.011(3) 0.002(3)
C39 0.023(3) 0.025(3) 0.046(4) 0.001(3) 0.010(3) 0.000(2)
C40 0.034(4) 0.028(3) 0.049(4) 0.002(3) 0.008(3) 0.001(3)
C41 0.044(4) 0.042(4) 0.047(4) -0.012(3) 0.007(3) -0.004(3)
C42 0.038(4) 0.030(4) 0.048(4) 0.005(3) 0.010(3) -0.002(3)
C43 0.101(8) 0.068(6) 0.064(6) 0.008(5) 0.006(6) -0.016(6)
C44 0.041(4) 0.065(5) 0.041(4) 0.007(4) 0.003(3) -0.006(4)
C45 0.065(6) 0.065(6) 0.051(5) 0.013(4) 0.005(4) -0.011(4)
C46 0.074(6) 0.075(6) 0.047(5) -0.002(5) 0.019(4) -0.012(5)
C47 0.076(6) 0.056(5) 0.071(6) 0.016(5) 0.042(5) 0.010(5)
C48 0.044(5) 0.085(7) 0.062(6) 0.029(5) 0.021(4) 0.022(5)
C49 0.033(4) 0.077(6) 0.050(5) 0.006(4) 0.010(3) 0.002(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 C1 2.267(5) . ?
In1 Br1 2.5535(9) . ?
In1 Br2 2.5597(11) . ?
In1 In2 2.7436(7) . ?
N1 C1 1.345(7) . ?
N1 C2 1.399(7) . ?
N1 C4 1.448(7) . ?
C1 N2 1.341(7) . ?
In2 C22 2.252(6) . ?
In2 Br3 2.5567(8) . ?
In2 Br4 2.5760(12) . ?
N2 C3 1.384(7) . ?
N2 C13 1.451(7) . ?
C2 C3 1.340(8) . ?
N3 C22 1.359(7) . ?
N3 C23 1.393(7) . ?
N3 C25 1.455(7) . ?
N4 C22 1.336(7) . ?
N4 C24 1.394(7) . ?
N4 C34 1.442(8) . ?
C4 C9 1.388(9) . ?
C4 C5 1.401(8) . ?
C5 C6 1.384(8) . ?
C5 C10 1.489(9) . ?
C6 C7 1.379(10) . ?
C7 C8 1.407(9) . ?
C7 C11 1.512(9) . ?
C8 C9 1.394(9) . ?
C9 C12 1.512(9) . ?
C13 C18 1.385(8) . ?
C13 C14 1.394(8) . ?
C14 C15 1.407(8) . ?
C14 C19 1.487(9) . ?
C15 C16 1.382(9) . ?
C16 C17 1.395(9) . ?
C16 C20 1.507(9) . ?
C17 C18 1.387(9) . ?
C18 C21 1.512(8) . ?
C23 C24 1.326(9) . ?
C25 C30 1.389(8) . ?
C25 C26 1.391(9) . ?
C26 C27 1.381(9) . ?
C26 C31 1.514(9) . ?
C27 C28 1.380(9) . ?
C28 C29 1.384(10) . ?
C28 C32 1.511(9) . ?
C29 C30 1.389(9) . ?
C30 C33 1.516(9) . ?
C34 C39 1.380(9) . ?
C34 C35 1.400(8) . ?
C35 C36 1.376(9) . ?
C35 C40 1.509(9) . ?
C36 C37 1.381(9) . ?
C37 C38 1.393(9) . ?
C37 C41 1.514(9) . ?
C38 C39 1.391(9) . ?
C39 C42 1.523(8) . ?
C43 C44 1.496(12) . ?
C44 C45 1.369(11) . ?
C44 C49 1.378(11) . ?
C45 C46 1.387(12) . ?
C46 C47 1.365(12) . ?
C47 C48 1.388(13) . ?
C48 C49 1.371(12) . ?
C50 C55 1.282(14) . ?
C50 C51 1.377(11) . ?
C50 C56 1.464(17) . ?
C51 C52 1.408(11) . ?
C52 C53 1.361(11) . ?
C53 C54 1.363(11) . ?
C54 C55 1.341(11) . ?
C57 C60 1.190(15) . ?
C57 C58 1.322(14) . ?
C57 C59 1.45(2) 3_656 ?
C58 C59 1.297(15) . ?
C59 C57 1.45(2) 3_656 ?

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 In1 Br1 104.33(14) . . ?
C1 In1 Br2 95.90(14) . . ?
Br1 In1 Br2 101.99(3) . . ?
C1 In1 In2 122.67(13) . . ?
Br1 In1 In2 105.66(2) . . ?
Br2 In1 In2 123.39(2) . . ?
C1 N1 C2 110.6(5) . . ?
C1 N1 C4 126.1(4) . . ?
C2 N1 C4 122.9(5) . . ?
N2 C1 N1 105.5(4) . . ?
N2 C1 In1 129.9(4) . . ?
N1 C1 In1 124.0(4) . . ?
C22 In2 Br3 100.79(14) . . ?
C22 In2 Br4 102.31(15) . . ?
Br3 In2 Br4 104.32(3) . . ?
C22 In2 In1 124.62(14) . . ?
Br3 In2 In1 118.95(2) . . ?
Br4 In2 In1 103.14(2) . . ?
C1 N2 C3 110.5(5) . . ?
C1 N2 C13 126.7(4) . . ?
C3 N2 C13 122.6(5) . . ?
C3 C2 N1 105.9(5) . . ?
C22 N3 C23 110.1(5) . . ?
C22 N3 C25 130.5(5) . . ?
C23 N3 C25 119.3(5) . . ?
C2 C3 N2 107.5(5) . . ?
C22 N4 C24 111.0(5) . . ?
C22 N4 C34 126.8(5) . . ?
C24 N4 C34 122.1(5) . . ?
C9 C4 C5 122.9(5) . . ?
C9 C4 N1 119.6(5) . . ?
C5 C4 N1 117.5(5) . . ?
C6 C5 C4 117.1(6) . . ?
C6 C5 C10 121.4(5) . . ?
C4 C5 C10 121.5(5) . . ?
C7 C6 C5 122.5(6) . . ?
C6 C7 C8 118.5(6) . . ?
C6 C7 C11 120.9(6) . . ?
C8 C7 C11 120.6(7) . . ?
C9 C8 C7 121.2(6) . . ?
C4 C9 C8 117.6(6) . . ?
C4 C9 C12 121.8(6) . . ?
C8 C9 C12 120.6(6) . . ?
C18 C13 C14 123.7(5) . . ?
C18 C13 N2 118.1(5) . . ?
C14 C13 N2 118.1(5) . . ?
C13 C14 C15 116.5(6) . . ?
C13 C14 C19 122.7(5) . . ?
C15 C14 C19 120.8(5) . . ?
C16 C15 C14 121.8(6) . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 C20 121.1(6) . . ?
C17 C16 C20 120.1(6) . . ?
C18 C17 C16 121.8(6) . . ?
C13 C18 C17 117.3(5) . . ?
C13 C18 C21 122.1(5) . . ?
C17 C18 C21 120.6(6) . . ?
N4 C22 N3 105.0(5) . . ?
N4 C22 In2 124.2(4) . . ?
N3 C22 In2 130.7(4) . . ?
C24 C23 N3 107.2(5) . . ?
C23 C24 N4 106.7(5) . . ?
C30 C25 C26 122.8(6) . . ?
C30 C25 N3 118.7(5) . . ?
C26 C25 N3 118.2(5) . . ?
C27 C26 C25 117.2(6) . . ?
C27 C26 C31 121.4(6) . . ?
C25 C26 C31 121.4(6) . . ?
C28 C27 C26 122.6(6) . . ?
C27 C28 C29 118.0(6) . . ?
C27 C28 C32 120.8(7) . . ?
C29 C28 C32 121.1(6) . . ?
C28 C29 C30 122.3(6) . . ?
C25 C30 C29 117.0(6) . . ?
C25 C30 C33 122.1(6) . . ?
C29 C30 C33 120.9(5) . . ?
C39 C34 C35 122.7(6) . . ?
C39 C34 N4 119.4(5) . . ?
C35 C34 N4 117.8(5) . . ?
C36 C35 C34 116.8(6) . . ?
C36 C35 C40 121.7(6) . . ?
C34 C35 C40 121.5(6) . . ?
C35 C36 C37 122.9(6) . . ?
C36 C37 C38 118.5(6) . . ?
C36 C37 C41 121.0(6) . . ?
C38 C37 C41 120.5(6) . . ?
C39 C38 C37 121.0(6) . . ?
C34 C39 C38 118.1(6) . . ?
C34 C39 C42 121.6(6) . . ?
C38 C39 C42 120.3(6) . . ?
C45 C44 C49 118.4(8) . . ?
C45 C44 C43 121.1(8) . . ?
C49 C44 C43 120.5(8) . . ?
C44 C45 C46 121.2(8) . . ?
C47 C46 C45 118.7(9) . . ?
C46 C47 C48 121.8(9) . . ?
C49 C48 C47 117.6(8) . . ?
C48 C49 C44 122.3(8) . . ?
C55 C50 C51 117.2(11) . . ?
C55 C50 C56 121.8(11) . . ?
C51 C50 C56 120.9(12) . . ?
C50 C51 C52 117.7(12) . . ?
C53 C52 C51 122.6(13) . . ?
C52 C53 C54 116.3(12) . . ?
C55 C54 C53 119.1(12) . . ?
C50 C55 C54 126.9(11) . . ?
C60 C57 C58 134(2) . . ?
C60 C57 C59 101.0(18) . 3_656 ?
C58 C57 C59 125.2(14) . 3_656 ?
C59 C58 C57 127.3(15) . . ?
C58 C59 C57 107.3(14) . 3_656 ?

_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              26.05
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    1.594 (near Br1)
_refine_diff_density_min   -1.041
_refine_diff_density_rms    0.144

data_cmpd6.CIF
_database_code_CSD                  182444

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C78 H108 Cl2 In2 N6'
_chemical_formula_weight          1430.24

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'
'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            triclinic
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    12.301(3)
_cell_length_b                    13.135(3)
_cell_length_c                    13.761(3)
_cell_angle_alpha                 69.33(3)
_cell_angle_beta                  64.94(3)
_cell_angle_gamma                 77.37(3)
_cell_volume                      1878.2(7)
_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        plate
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.265
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              750
_exptl_absorpt_coefficient_mu     0.729
_exptl_absorpt_correction_type    'sortav (Blessing 1995)'
_exptl_absorpt_correction_T_min   0.88
_exptl_absorpt_correction_T_max   0.92
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   '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             33112
_diffrn_reflns_av_R_equivalents   0.0573
_diffrn_reflns_av_sigmaI/netI     0.0525
_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        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.53
_reflns_number_total              8542
_reflns_number_gt                 7348
_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.
;

_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^)+(0.0255P)^2^+3.2301P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8542
_refine_ls_number_parameters      409
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0519
_refine_ls_R_factor_gt            0.0408
_refine_ls_wR_factor_ref          0.0931
_refine_ls_wR_factor_gt           0.0888
_refine_ls_goodness_of_fit_ref    1.056
_refine_ls_restrained_S_all       1.056
_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 0.527133(18) 0.105723(16) 0.463548(17) 0.01974(7) Uani 1 1 d . . .
Cl1 Cl 0.57619(7) 0.17184(6) 0.58147(6) 0.02843(17) Uani 1 1 d . . .
N1 N 0.4137(2) 0.23879(19) 0.3983(2) 0.0217(5) Uani 1 1 d . . .
N2 N 0.6532(2) 0.17781(19) 0.29564(19) 0.0202(5) Uani 1 1 d . . .
N3 N 0.4098(2) 0.6215(2) 0.0103(2) 0.0229(5) Uani 1 1 d . . .
C1 C 0.4759(3) 0.2944(2) 0.2947(3) 0.0266(7) Uani 1 1 d . . .
H1 H 0.4385 0.3543 0.2562 0.032 Uiso 1 1 calc R . .
C2 C 0.5988(3) 0.2636(2) 0.2419(3) 0.0263(7) Uani 1 1 d . . .
H2 H 0.6421 0.3035 0.1689 0.032 Uiso 1 1 calc R . .
C3 C 0.2892(3) 0.2753(2) 0.4498(2) 0.0220(6) Uani 1 1 d . . .
C4 C 0.2593(3) 0.3718(2) 0.4816(2) 0.0232(6) Uani 1 1 d . . .
C5 C 0.1372(3) 0.4035(3) 0.5307(3) 0.0279(7) Uani 1 1 d . . .
H5 H 0.1151 0.4669 0.5523 0.034 Uiso 1 1 calc R . .
C6 C 0.0492(3) 0.3434(3) 0.5477(3) 0.0301(7) Uani 1 1 d . . .
H6 H -0.0315 0.3669 0.5796 0.036 Uiso 1 1 calc R . .
C7 C 0.0798(3) 0.2480(3) 0.5175(3) 0.0291(7) Uani 1 1 d . . .
H7 H 0.0195 0.2074 0.5299 0.035 Uiso 1 1 calc R . .
C8 C 0.4753(3) 0.5366(2) 0.0353(2) 0.0229(6) Uani 1 1 d . . .
H8 H 0.4924 0.5203 0.0991 0.028 Uiso 1 1 calc R . .
C39 C 0.2001(3) 0.2120(3) 0.4688(3) 0.0259(6) Uani 1 1 d . . .
C9 C 0.3523(3) 0.4401(2) 0.4689(3) 0.0267(7) Uani 1 1 d . . .
H9 H 0.4324 0.4066 0.4328 0.032 Uiso 1 1 calc R . .
C10 C 0.3412(4) 0.5564(3) 0.3942(3) 0.0416(9) Uani 1 1 d . . .
H10A H 0.3525 0.5547 0.3213 0.062 Uiso 1 1 calc R . .
H10B H 0.4013 0.5974 0.3870 0.062 Uiso 1 1 calc R . .
H10C H 0.2627 0.5904 0.4272 0.062 Uiso 1 1 calc R . .
C11 C 0.3414(3) 0.4402(3) 0.5831(3) 0.0367(8) Uani 1 1 d . . .
H11A H 0.3968 0.4879 0.5732 0.055 Uiso 1 1 calc R . .
H11B H 0.3598 0.3675 0.6248 0.055 Uiso 1 1 calc R . .
H11C H 0.2607 0.4654 0.6234 0.055 Uiso 1 1 calc R . .
C12 C 0.2324(3) 0.1085(3) 0.4331(3) 0.0323(7) Uani 1 1 d . . .
H12 H 0.3100 0.0768 0.4393 0.039 Uiso 1 1 calc R . .
C13 C 0.1436(4) 0.0221(3) 0.5080(4) 0.0590(12) Uani 1 1 d . . .
H13A H 0.1301 0.0101 0.5851 0.088 Uiso 1 1 calc R . .
H13B H 0.1756 -0.0448 0.4888 0.088 Uiso 1 1 calc R . .
H13C H 0.0688 0.0465 0.4975 0.088 Uiso 1 1 calc R . .
C14 C 0.2508(6) 0.1339(4) 0.3126(4) 0.0837(18) Uani 1 1 d . . .
H14A H 0.2890 0.0709 0.2874 0.126 Uiso 1 1 calc R . .
H14B H 0.3008 0.1936 0.2681 0.126 Uiso 1 1 calc R . .
H14C H 0.1742 0.1536 0.3050 0.126 Uiso 1 1 calc R . .
C15 C 0.7797(2) 0.1480(2) 0.2402(2) 0.0202(6) Uani 1 1 d . . .
C16 C 0.8115(3) 0.0524(2) 0.2066(2) 0.0219(6) Uani 1 1 d . . .
C17 C 0.9338(3) 0.0235(3) 0.1546(3) 0.0285(7) Uani 1 1 d . . .
H17 H 0.9571 -0.0388 0.1308 0.034 Uiso 1 1 calc R . .
C18 C 1.0206(3) 0.0854(3) 0.1380(3) 0.0335(8) Uani 1 1 d . . .
H18 H 1.1017 0.0647 0.1034 0.040 Uiso 1 1 calc R . .
C19 C 0.9874(3) 0.1779(3) 0.1725(3) 0.0327(7) Uani 1 1 d . . .
H19 H 1.0469 0.2192 0.1605 0.039 Uiso 1 1 calc R . .
C20 C 0.8669(3) 0.2116(2) 0.2250(3) 0.0253(6) Uani 1 1 d . . .
C21 C 0.7152(3) -0.0129(2) 0.2214(3) 0.0260(6) Uani 1 1 d . . .
H21 H 0.6493 -0.0117 0.2932 0.031 Uiso 1 1 calc R . .
C22 C 0.6634(4) 0.0394(3) 0.1307(3) 0.0422(9) Uani 1 1 d . . .
H22A H 0.6336 0.1135 0.1301 0.063 Uiso 1 1 calc R . .
H22B H 0.5986 -0.0007 0.1458 0.063 Uiso 1 1 calc R . .
H22C H 0.7251 0.0386 0.0589 0.063 Uiso 1 1 calc R . .
C23 C 0.7574(3) -0.1331(3) 0.2281(3) 0.0381(8) Uani 1 1 d . . .
H23A H 0.8149 -0.1383 0.1560 0.057 Uiso 1 1 calc R . .
H23B H 0.6895 -0.1725 0.2500 0.057 Uiso 1 1 calc R . .
H23C H 0.7940 -0.1639 0.2826 0.057 Uiso 1 1 calc R . .
C24 C 0.8351(3) 0.3131(3) 0.2638(3) 0.0298(7) Uani 1 1 d . . .
H24 H 0.7479 0.3188 0.3059 0.036 Uiso 1 1 calc R . .
C25 C 0.8970(4) 0.3046(3) 0.3427(3) 0.0415(9) Uani 1 1 d . . .
H25A H 0.9828 0.2982 0.3036 0.062 Uiso 1 1 calc R . .
H25B H 0.8733 0.2413 0.4066 0.062 Uiso 1 1 calc R . .
H25C H 0.8738 0.3688 0.3673 0.062 Uiso 1 1 calc R . .
C26 C 0.8662(4) 0.4160(3) 0.1637(3) 0.0437(9) Uani 1 1 d . . .
H26A H 0.9511 0.4118 0.1201 0.066 Uiso 1 1 calc R . .
H26B H 0.8443 0.4790 0.1902 0.066 Uiso 1 1 calc R . .
H26C H 0.8228 0.4220 0.1179 0.066 Uiso 1 1 calc R . .
C27 C 0.3608(3) 0.6920(2) 0.0801(2) 0.0209(6) Uani 1 1 d . . .
C28 C 0.4336(3) 0.7501(2) 0.0936(2) 0.0243(6) Uani 1 1 d . . .
C29 C 0.3758(3) 0.8193(3) 0.1611(3) 0.0314(7) Uani 1 1 d . . .
H29 H 0.4219 0.8572 0.1735 0.038 Uiso 1 1 calc R . .
C30 C 0.2521(3) 0.8326(3) 0.2097(3) 0.0376(8) Uani 1 1 d . . .
H30 H 0.2158 0.8791 0.2544 0.045 Uiso 1 1 calc R . .
C31 C 0.1816(3) 0.7770(3) 0.1923(3) 0.0318(7) Uani 1 1 d . . .
H31 H 0.0982 0.7876 0.2244 0.038 Uiso 1 1 calc R . .
C32 C 0.2339(3) 0.7056(2) 0.1275(2) 0.0250(6) Uani 1 1 d . . .
C33 C 0.5704(3) 0.7423(3) 0.0372(3) 0.0305(7) Uani 1 1 d . . .
H33 H 0.5935 0.7028 -0.0181 0.037 Uiso 1 1 calc R . .
C34 C 0.6283(4) 0.6776(4) 0.1228(4) 0.0573(11) Uani 1 1 d . . .
H34A H 0.6044 0.7131 0.1797 0.086 Uiso 1 1 calc R . .
H34B H 0.7144 0.6741 0.0854 0.086 Uiso 1 1 calc R . .
H34C H 0.6025 0.6049 0.1568 0.086 Uiso 1 1 calc R . .
C35 C 0.6186(3) 0.8552(3) -0.0251(3) 0.0426(9) Uani 1 1 d . . .
H35A H 0.5785 0.8962 -0.0753 0.064 Uiso 1 1 calc R . .
H35B H 0.7036 0.8472 -0.0673 0.064 Uiso 1 1 calc R . .
H35C H 0.6040 0.8930 0.0281 0.064 Uiso 1 1 calc R . .
C36 C 0.1605(3) 0.6387(3) 0.1114(3) 0.0301(7) Uani 1 1 d . . .
H36 H 0.2043 0.6301 0.0360 0.036 Uiso 1 1 calc R . .
C37 C 0.0351(3) 0.6926(3) 0.1175(4) 0.0466(10) Uani 1 1 d . . .
H37A H -0.0122 0.6982 0.1919 0.070 Uiso 1 1 calc R . .
H37B H -0.0034 0.6492 0.0998 0.070 Uiso 1 1 calc R . .
H37C H 0.0423 0.7642 0.0646 0.070 Uiso 1 1 calc R . .
C38 C 0.1508(3) 0.5240(3) 0.1952(3) 0.0406(8) Uani 1 1 d . . .
H38A H 0.2300 0.4899 0.1886 0.061 Uiso 1 1 calc R . .
H38B H 0.1099 0.4811 0.1793 0.061 Uiso 1 1 calc R . .
H38C H 0.1063 0.5291 0.2701 0.061 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 0.01971(11) 0.01803(10) 0.01982(11) -0.00592(8) -0.00698(8) 0.00114(7)
Cl1 0.0328(4) 0.0323(4) 0.0277(4) -0.0142(3) -0.0146(3) -0.0016(3)
N1 0.0201(12) 0.0204(12) 0.0240(12) -0.0083(10) -0.0087(10) 0.0029(10)
N2 0.0184(12) 0.0224(12) 0.0178(11) -0.0095(10) -0.0020(10) -0.0022(10)
N3 0.0248(13) 0.0247(13) 0.0229(12) -0.0136(11) -0.0083(11) 0.0004(10)
C1 0.0277(17) 0.0231(15) 0.0238(15) -0.0002(12) -0.0125(13) 0.0024(13)
C2 0.0235(16) 0.0264(16) 0.0225(15) -0.0039(12) -0.0054(13) -0.0015(13)
C3 0.0178(14) 0.0250(15) 0.0212(14) -0.0078(12) -0.0056(12) 0.0004(12)
C4 0.0215(15) 0.0236(15) 0.0200(14) -0.0055(12) -0.0052(12) -0.0002(12)
C5 0.0243(16) 0.0247(15) 0.0272(16) -0.0103(13) -0.0051(13) 0.0074(13)
C6 0.0159(15) 0.0344(17) 0.0295(16) -0.0082(14) -0.0036(13) 0.0061(13)
C7 0.0151(15) 0.0331(17) 0.0348(17) -0.0067(14) -0.0073(13) -0.0039(13)
C8 0.0239(15) 0.0249(15) 0.0211(14) -0.0097(12) -0.0082(12) 0.0001(12)
C39 0.0213(15) 0.0274(16) 0.0278(16) -0.0081(13) -0.0101(13) 0.0019(12)
C9 0.0251(16) 0.0265(16) 0.0275(16) -0.0116(13) -0.0071(13) 0.0002(13)
C10 0.051(2) 0.0338(19) 0.039(2) -0.0016(16) -0.0195(18) -0.0118(17)
C11 0.044(2) 0.0358(19) 0.0361(19) -0.0125(15) -0.0201(17) -0.0021(16)
C12 0.0224(16) 0.0335(18) 0.047(2) -0.0184(16) -0.0154(15) 0.0020(13)
C13 0.053(3) 0.043(2) 0.084(3) -0.026(2) -0.018(2) -0.014(2)
C14 0.144(6) 0.061(3) 0.050(3) -0.031(2) -0.037(3) 0.010(3)
C15 0.0160(14) 0.0223(14) 0.0204(14) -0.0090(12) -0.0043(11) 0.0014(11)
C16 0.0209(15) 0.0228(14) 0.0215(14) -0.0111(12) -0.0050(12) 0.0005(12)
C17 0.0236(16) 0.0295(16) 0.0318(17) -0.0181(14) -0.0062(14) 0.0053(13)
C18 0.0138(15) 0.0427(19) 0.0421(19) -0.0210(16) -0.0043(14) 0.0025(13)
C19 0.0207(16) 0.0402(19) 0.0401(19) -0.0184(16) -0.0067(14) -0.0071(14)
C20 0.0218(15) 0.0280(16) 0.0276(15) -0.0126(13) -0.0069(13) -0.0030(12)
C21 0.0235(16) 0.0263(16) 0.0295(16) -0.0163(13) -0.0044(13) -0.0027(12)
C22 0.048(2) 0.044(2) 0.052(2) -0.0200(18) -0.029(2) -0.0052(17)
C23 0.037(2) 0.0302(18) 0.048(2) -0.0173(16) -0.0111(17) -0.0051(15)
C24 0.0275(17) 0.0301(17) 0.0359(18) -0.0165(14) -0.0087(14) -0.0057(13)
C25 0.049(2) 0.039(2) 0.049(2) -0.0211(17) -0.0213(19) -0.0064(17)
C26 0.056(2) 0.0308(19) 0.052(2) -0.0177(17) -0.023(2) -0.0047(17)
C27 0.0262(15) 0.0176(13) 0.0180(13) -0.0069(11) -0.0080(12) 0.0020(12)
C28 0.0296(16) 0.0228(15) 0.0217(14) -0.0072(12) -0.0107(13) -0.0014(12)
C29 0.046(2) 0.0243(16) 0.0267(16) -0.0114(13) -0.0109(15) -0.0068(14)
C30 0.051(2) 0.0253(16) 0.0293(17) -0.0154(14) -0.0037(16) -0.0003(15)
C31 0.0295(17) 0.0275(16) 0.0272(16) -0.0107(13) -0.0010(14) 0.0032(14)
C32 0.0292(16) 0.0204(14) 0.0208(14) -0.0050(12) -0.0074(13) 0.0006(12)
C33 0.0296(17) 0.0353(18) 0.0347(17) -0.0183(15) -0.0133(15) -0.0026(14)
C34 0.045(2) 0.065(3) 0.072(3) -0.016(2) -0.037(2) -0.002(2)
C35 0.040(2) 0.048(2) 0.041(2) -0.0177(18) -0.0080(17) -0.0141(17)
C36 0.0236(16) 0.0334(17) 0.0318(17) -0.0132(14) -0.0071(14) -0.0005(13)
C37 0.029(2) 0.057(2) 0.054(2) -0.017(2) -0.0168(18) 0.0003(17)
C38 0.036(2) 0.0317(18) 0.052(2) -0.0135(17) -0.0116(18) -0.0082(15)

_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 2.167(2) . ?
In1 N2 2.169(3) . ?
In1 Cl1 2.4094(9) . ?
In1 In1 2.7280(9) 2_656 ?
N1 C1 1.317(4) . ?
N1 C3 1.442(4) . ?
N2 C2 1.329(4) . ?
N2 C15 1.447(3) . ?
N3 C8 1.258(4) . ?
N3 C27 1.428(3) . ?
C1 C2 1.410(4) . ?
C3 C39 1.401(4) . ?
C3 C4 1.409(4) . ?
C4 C5 1.397(4) . ?
C4 C9 1.520(4) . ?
C5 C6 1.371(5) . ?
C6 C7 1.383(5) . ?
C7 C39 1.393(4) . ?
C8 C8 1.463(5) 2_665 ?
C39 C12 1.522(4) . ?
C9 C11 1.521(4) . ?
C9 C10 1.527(5) . ?
C12 C14 1.496(6) . ?
C12 C13 1.518(5) . ?
C15 C20 1.404(4) . ?
C15 C16 1.409(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.514(4) . ?
C17 C18 1.377(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.395(4) . ?
C20 C24 1.522(4) . ?
C21 C22 1.522(5) . ?
C21 C23 1.533(4) . ?
C24 C26 1.529(5) . ?
C24 C25 1.532(5) . ?
C27 C28 1.399(4) . ?
C27 C32 1.411(4) . ?
C28 C29 1.396(4) . ?
C28 C33 1.523(4) . ?
C29 C30 1.377(5) . ?
C30 C31 1.386(5) . ?
C31 C32 1.389(4) . ?
C32 C36 1.514(4) . ?
C33 C35 1.530(5) . ?
C33 C34 1.535(5) . ?
C36 C37 1.531(5) . ?
C36 C38 1.533(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
N1 In1 N2 78.71(9) . . ?
N1 In1 Cl1 104.18(7) . . ?
N2 In1 Cl1 103.98(7) . . ?
N1 In1 In1 121.30(7) . 2_656 ?
N2 In1 In1 122.18(7) . 2_656 ?
Cl1 In1 In1 118.79(3) . 2_656 ?
C1 N1 C3 118.3(2) . . ?
C1 N1 In1 110.50(19) . . ?
C3 N1 In1 131.17(19) . . ?
C2 N2 C15 119.6(2) . . ?
C2 N2 In1 109.98(19) . . ?
C15 N2 In1 130.40(18) . . ?
C8 N3 C27 120.2(2) . . ?
N1 C1 C2 120.4(3) . . ?
N2 C2 C1 120.4(3) . . ?
C39 C3 C4 121.4(3) . . ?
C39 C3 N1 118.6(3) . . ?
C4 C3 N1 120.0(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C9 119.0(3) . . ?
C3 C4 C9 123.5(3) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C6 C7 120.3(3) . . ?
C6 C7 C39 120.7(3) . . ?
N3 C8 C8 120.4(3) . 2_665 ?
C7 C39 C3 118.5(3) . . ?
C7 C39 C12 120.1(3) . . ?
C3 C39 C12 121.4(3) . . ?
C4 C9 C11 110.7(3) . . ?
C4 C9 C10 111.3(3) . . ?
C11 C9 C10 110.8(3) . . ?
C14 C12 C13 111.1(4) . . ?
C14 C12 C39 111.2(3) . . ?
C13 C12 C39 113.7(3) . . ?
C20 C15 C16 121.8(3) . . ?
C20 C15 N2 119.9(2) . . ?
C16 C15 N2 118.2(3) . . ?
C17 C16 C15 117.7(3) . . ?
C17 C16 C21 121.6(3) . . ?
C15 C16 C21 120.6(3) . . ?
C18 C17 C16 121.2(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C20 121.8(3) . . ?
C19 C20 C15 117.4(3) . . ?
C19 C20 C24 119.7(3) . . ?
C15 C20 C24 122.9(3) . . ?
C16 C21 C22 111.7(3) . . ?
C16 C21 C23 113.5(3) . . ?
C22 C21 C23 110.4(3) . . ?
C20 C24 C26 111.0(3) . . ?
C20 C24 C25 111.3(3) . . ?
C26 C24 C25 110.9(3) . . ?
C28 C27 C32 122.2(3) . . ?
C28 C27 N3 122.1(3) . . ?
C32 C27 N3 115.5(3) . . ?
C29 C28 C27 117.3(3) . . ?
C29 C28 C33 119.5(3) . . ?
C27 C28 C33 123.3(3) . . ?
C30 C29 C28 121.5(3) . . ?
C29 C30 C31 120.3(3) . . ?
C30 C31 C32 120.9(3) . . ?
C31 C32 C27 117.8(3) . . ?
C31 C32 C36 122.7(3) . . ?
C27 C32 C36 119.5(3) . . ?
C28 C33 C35 111.7(3) . . ?
C28 C33 C34 111.0(3) . . ?
C35 C33 C34 110.3(3) . . ?
C32 C36 C37 113.9(3) . . ?
C32 C36 C38 110.9(3) . . ?
C37 C36 C38 110.2(3) . . ?

_diffrn_measured_fraction_theta_max    0.989
_diffrn_reflns_theta_full              27.53
_diffrn_measured_fraction_theta_full   0.989
_refine_diff_density_max    0.757
_refine_diff_density_min   -0.687
_refine_diff_density_rms    0.097