# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'G. Parkin'
'Victoria K. Landry'
'Luciano Marchio'
'Jonathan G. Melnick'
'Mao Minoura'
'Keliang Pang'

_publ_contact_author_name        'G. Parkin'
_publ_contact_author_address     
;
Department of Chemistry
Columbia University
Havemeyer Hall
MC3115, 3000 Broadway
New York
NY
10027
UNITED STATES OF AMERICA
;

_publ_contact_author_email       PARKIN@CHEM.COLUMBIA.EDU

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Synthesis and Structural Characterization of
Tris(2-seleno-1-mesitylimidazolyl)hydroborato Complexes: A New Type of
Strongly Electron Donating Tripodal Selenium Ligand
;

data_cutm
_database_code_depnum_ccdc_archive 'CCDC 610252'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            CuTm
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H98 B2 Cu2 N18 S6'
_chemical_formula_weight         1700.86

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   12.835(2)
_cell_length_b                   13.514(2)
_cell_length_c                   15.052(2)
_cell_angle_alpha                70.472(4)
_cell_angle_beta                 83.347(3)
_cell_angle_gamma                64.730(3)
_cell_volume                     2224.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            10109
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7417
_reflns_number_gt                6391
_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 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^)+(0.1048P)^2^+4.2940P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7417
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
Cu Cu 0.60665(4) 0.48995(4) 0.38479(3) 0.03699(18) Uani 1 1 d . . .
S1 S 0.71474(11) 0.32080(8) 0.48846(8) 0.0508(3) Uani 1 1 d . . .
S2 S 0.62912(9) 0.65808(8) 0.31451(7) 0.0387(2) Uani 1 1 d . . .
S3 S 0.48865(8) 0.50677(8) 0.27365(6) 0.0328(2) Uani 1 1 d . . .
N11 N 0.7518(2) 0.4241(2) 0.6057(2) 0.0300(6) Uani 1 1 d . . .
N12 N 0.8333(3) 0.2358(2) 0.6536(2) 0.0342(7) Uani 1 1 d . . .
N21 N 0.7495(2) 0.6017(2) 0.4776(2) 0.0288(6) Uani 1 1 d . . .
N22 N 0.8188(3) 0.6810(3) 0.3477(2) 0.0332(7) Uani 1 1 d . . .
N31 N 0.3706(3) 0.3795(2) 0.3787(2) 0.0314(6) Uani 1 1 d . . .
N32 N 0.4675(3) 0.3179(3) 0.2645(2) 0.0366(7) Uani 1 1 d . . .
N71 N 0.6756(5) -0.0506(5) 0.5012(4) 0.0834(16) Uani 1 1 d . . .
N81 N 0.9182(12) 0.419(2) 0.0509(11) 0.321(13) Uani 1 1 d . . .
N91 N 0.4212(7) 0.1054(8) 0.1215(6) 0.124(2) Uiso 1 1 d . . .
B B 0.6746(3) 0.5512(3) 0.5499(3) 0.0295(8) Uani 1 1 d . . .
H H 0.602(3) 0.554(3) 0.512(3) 0.029(9) Uiso 1 1 d . . .
C11 C 0.7646(3) 0.3311(3) 0.5831(2) 0.0316(7) Uani 1 1 d . . .
C12 C 0.8110(3) 0.3876(3) 0.6896(2) 0.0346(8) Uani 1 1 d . . .
H12 H 0.8154 0.4354 0.7208 0.041 Uiso 1 1 calc R . .
C13 C 0.8615(3) 0.2712(3) 0.7190(3) 0.0353(8) Uani 1 1 d . . .
H13 H 0.9075 0.2233 0.7741 0.042 Uiso 1 1 calc R . .
C21 C 0.7330(3) 0.6462(3) 0.3825(3) 0.0301(7) Uani 1 1 d . . .
C22 C 0.8490(3) 0.6051(3) 0.4991(3) 0.0353(8) Uani 1 1 d . . .
H22 H 0.8819 0.5770 0.5600 0.042 Uiso 1 1 calc R . .
C23 C 0.8920(3) 0.6545(4) 0.4203(3) 0.0382(8) Uani 1 1 d . . .
H23 H 0.9586 0.6683 0.4155 0.046 Uiso 1 1 calc R . .
C31 C 0.4420(3) 0.3983(3) 0.3080(2) 0.0324(8) Uani 1 1 d . . .
C32 C 0.3528(3) 0.2855(3) 0.3783(3) 0.0391(9) Uani 1 1 d . . .
H32 H 0.3067 0.2536 0.4203 0.047 Uiso 1 1 calc R . .
C33 C 0.4119(4) 0.2478(4) 0.3085(3) 0.0445(10) Uani 1 1 d . . .
H33 H 0.4149 0.1852 0.2924 0.053 Uiso 1 1 calc R . .
C41 C 0.8580(3) 0.1184(3) 0.6643(3) 0.0361(8) Uani 1 1 d . . .
C42 C 0.9571(4) 0.0538(4) 0.6251(3) 0.0442(9) Uani 1 1 d . . .
C43 C 0.9758(4) -0.0584(4) 0.6361(4) 0.0533(11) Uani 1 1 d . . .
H43 H 1.0418 -0.1036 0.6102 0.064 Uiso 1 1 calc R . .
C44 C 0.9022(4) -0.1066(4) 0.6831(4) 0.0564(12) Uani 1 1 d . . .
C45 C 0.8053(4) -0.0402(4) 0.7226(3) 0.0500(11) Uani 1 1 d . . .
H45 H 0.7549 -0.0728 0.7558 0.060 Uiso 1 1 calc R . .
C46 C 0.7816(4) 0.0728(3) 0.7138(3) 0.0430(9) Uani 1 1 d . . .
C47 C 1.0390(4) 0.1049(5) 0.5756(4) 0.0617(13) Uani 1 1 d . . .
H47A H 1.0965 0.0528 0.5454 0.093 Uiso 1 1 calc R . .
H47B H 1.0766 0.1167 0.6210 0.093 Uiso 1 1 calc R . .
H47C H 0.9970 0.1783 0.5284 0.093 Uiso 1 1 calc R . .
C48 C 0.9233(6) -0.2288(4) 0.6921(6) 0.086(2) Uani 1 1 d . . .
H48B H 0.9184 -0.2707 0.7576 0.129 Uiso 1 1 calc R . .
H48C H 0.9993 -0.2670 0.6699 0.129 Uiso 1 1 calc R . .
H48A H 0.8656 -0.2269 0.6545 0.129 Uiso 1 1 calc R . .
C49 C 0.6764(4) 0.1445(4) 0.7568(4) 0.0549(11) Uani 1 1 d . . .
H49A H 0.6312 0.2152 0.7083 0.082 Uiso 1 1 calc R . .
H49B H 0.7002 0.1631 0.8057 0.082 Uiso 1 1 calc R . .
H49C H 0.6302 0.1012 0.7839 0.082 Uiso 1 1 calc R . .
C51 C 0.8351(3) 0.7349(3) 0.2494(2) 0.0330(8) Uani 1 1 d . . .
C52 C 0.7794(4) 0.8544(4) 0.2113(3) 0.0451(10) Uani 1 1 d . . .
C53 C 0.8029(5) 0.9046(4) 0.1188(3) 0.0582(12) Uani 1 1 d . . .
H53 H 0.7674 0.9853 0.0919 0.070 Uiso 1 1 calc R . .
C54 C 0.8768(5) 0.8394(5) 0.0656(3) 0.0618(13) Uani 1 1 d . . .
C55 C 0.9282(4) 0.7207(5) 0.1054(3) 0.0570(12) Uani 1 1 d . . .
H55 H 0.9775 0.6757 0.0691 0.068 Uiso 1 1 calc R . .
C56 C 0.9087(4) 0.6660(4) 0.1983(3) 0.0423(9) Uani 1 1 d . . .
C57 C 0.6952(5) 0.9268(4) 0.2661(4) 0.0637(14) Uani 1 1 d . . .
H57A H 0.6232 0.9187 0.2690 0.096 Uiso 1 1 calc R . .
H57B H 0.6814 1.0070 0.2352 0.096 Uiso 1 1 calc R . .
H57C H 0.7262 0.9016 0.3295 0.096 Uiso 1 1 calc R . .
C58 C 0.8998(7) 0.8962(7) -0.0362(4) 0.101(3) Uani 1 1 d . . .
H58A H 0.8273 0.9421 -0.0721 0.151 Uiso 1 1 calc R . .
H58B H 0.9492 0.8371 -0.0638 0.151 Uiso 1 1 calc R . .
H58C H 0.9373 0.9455 -0.0375 0.151 Uiso 1 1 calc R . .
C59 C 0.9656(5) 0.5368(4) 0.2408(4) 0.0580(12) Uani 1 1 d . . .
H59C H 0.9086 0.5086 0.2721 0.087 Uiso 1 1 calc R . .
H59B H 1.0251 0.5159 0.2864 0.087 Uiso 1 1 calc R . .
H59A H 0.9999 0.5025 0.1914 0.087 Uiso 1 1 calc R . .
C61 C 0.5406(4) 0.3059(3) 0.1849(3) 0.0374(8) Uani 1 1 d . . .
C62 C 0.4893(4) 0.3552(4) 0.0959(3) 0.0451(9) Uani 1 1 d . . .
C63 C 0.5613(5) 0.3391(4) 0.0201(3) 0.0554(12) Uani 1 1 d . . .
H63 H 0.5288 0.3719 -0.0413 0.066 Uiso 1 1 calc R . .
C64 C 0.6790(4) 0.2761(4) 0.0334(3) 0.0513(11) Uani 1 1 d . . .
C65 C 0.7250(4) 0.2284(4) 0.1239(3) 0.0498(10) Uani 1 1 d . . .
H65 H 0.8050 0.1846 0.1333 0.060 Uiso 1 1 calc R . .
C66 C 0.6579(4) 0.2425(4) 0.2020(3) 0.0420(9) Uani 1 1 d . . .
C67 C 0.3615(5) 0.4217(5) 0.0810(4) 0.0671(14) Uani 1 1 d . . .
H67A H 0.3245 0.3688 0.1018 0.101 Uiso 1 1 calc R . .
H67B H 0.3433 0.4643 0.0145 0.101 Uiso 1 1 calc R . .
H67C H 0.3338 0.4753 0.1170 0.101 Uiso 1 1 calc R . .
C68 C 0.7543(6) 0.2611(6) -0.0501(4) 0.0790(18) Uani 1 1 d . . .
H68A H 0.8119 0.2902 -0.0516 0.119 Uiso 1 1 calc R . .
H68B H 0.7072 0.3035 -0.1078 0.119 Uiso 1 1 calc R . .
H68C H 0.7922 0.1798 -0.0446 0.119 Uiso 1 1 calc R . .
C69 C 0.7095(5) 0.1915(5) 0.2997(4) 0.0650(14) Uani 1 1 d . . .
H69A H 0.7054 0.2526 0.3220 0.098 Uiso 1 1 calc R . .
H69C H 0.7894 0.1384 0.2994 0.098 Uiso 1 1 calc R . .
H69B H 0.6671 0.1505 0.3413 0.098 Uiso 1 1 calc R . .
C71 C 0.6237(5) 0.0229(5) 0.5295(4) 0.0577(12) Uani 1 1 d . . .
C72 C 0.5571(6) 0.1173(6) 0.5654(5) 0.0822(18) Uani 1 1 d . . .
H72A H 0.5533 0.0878 0.6334 0.123 Uiso 1 1 calc R . .
H72B H 0.4798 0.1570 0.5375 0.123 Uiso 1 1 calc R . .
H72C H 0.5935 0.1707 0.5496 0.123 Uiso 1 1 calc R . .
C81 C 0.8519(9) 0.4317(12) 0.1065(8) 0.145(4) Uani 1 1 d . . .
C82 C 0.7671(9) 0.4503(10) 0.1758(7) 0.125(3) Uani 1 1 d . . .
H82A H 0.7466 0.5255 0.1821 0.188 Uiso 1 1 calc R . .
H82B H 0.7976 0.3910 0.2358 0.188 Uiso 1 1 calc R . .
H82C H 0.6992 0.4470 0.1569 0.188 Uiso 1 1 calc R . .
C91 C 0.4158(7) 0.1429(7) 0.0404(6) 0.092(2) Uiso 1 1 d . . .
C92 C 0.4105(9) 0.1930(9) -0.0605(7) 0.125(3) Uiso 1 1 d . . .
H92B H 0.4211 0.1354 -0.0895 0.187 Uiso 1 1 calc R . .
H92C H 0.4709 0.2203 -0.0797 0.187 Uiso 1 1 calc R . .
H92A H 0.3361 0.2573 -0.0802 0.187 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
Cu 0.0462(3) 0.0309(3) 0.0325(3) -0.0084(2) 0.0001(2) -0.0156(2)
S1 0.0825(8) 0.0251(5) 0.0397(6) -0.0100(4) -0.0186(5) -0.0128(5)
S2 0.0492(6) 0.0329(5) 0.0319(5) -0.0021(4) -0.0058(4) -0.0196(4)
S3 0.0443(5) 0.0279(4) 0.0269(4) -0.0072(3) 0.0023(3) -0.0170(4)
N11 0.0365(15) 0.0259(15) 0.0237(14) -0.0066(12) 0.0046(11) -0.0114(12)
N12 0.0441(17) 0.0203(14) 0.0288(15) -0.0037(12) -0.0002(12) -0.0075(13)
N21 0.0334(15) 0.0241(14) 0.0269(14) -0.0067(12) 0.0012(11) -0.0111(12)
N22 0.0430(17) 0.0295(15) 0.0273(15) -0.0063(12) 0.0018(12) -0.0173(13)
N31 0.0399(16) 0.0225(14) 0.0301(15) -0.0096(12) 0.0075(12) -0.0122(12)
N32 0.0469(18) 0.0308(16) 0.0369(17) -0.0203(14) 0.0116(14) -0.0157(14)
N71 0.110(4) 0.063(3) 0.087(4) -0.031(3) 0.032(3) -0.046(3)
N81 0.166(11) 0.61(4) 0.246(15) -0.30(2) 0.089(12) -0.103(17)
B 0.038(2) 0.0217(18) 0.0243(18) -0.0069(15) 0.0055(15) -0.0095(16)
C11 0.0383(18) 0.0231(17) 0.0270(17) -0.0076(14) 0.0018(14) -0.0073(14)
C12 0.043(2) 0.0340(19) 0.0269(17) -0.0138(15) 0.0019(14) -0.0129(16)
C13 0.0392(19) 0.0305(18) 0.0278(17) -0.0083(15) 0.0004(14) -0.0075(15)
C21 0.0342(17) 0.0196(15) 0.0361(18) -0.0107(14) 0.0055(14) -0.0104(13)
C22 0.0394(19) 0.038(2) 0.0279(18) -0.0112(15) 0.0025(14) -0.0157(16)
C23 0.0388(19) 0.043(2) 0.0337(19) -0.0120(17) 0.0052(15) -0.0192(17)
C31 0.0382(19) 0.0267(17) 0.0261(17) -0.0075(14) 0.0028(14) -0.0090(14)
C32 0.048(2) 0.0295(19) 0.045(2) -0.0155(17) 0.0132(17) -0.0206(17)
C33 0.058(2) 0.032(2) 0.052(2) -0.0233(18) 0.0145(19) -0.0229(18)
C41 0.0394(19) 0.0195(16) 0.0377(19) -0.0039(15) -0.0061(15) -0.0037(14)
C42 0.045(2) 0.033(2) 0.051(2) -0.0159(18) -0.0035(18) -0.0091(17)
C43 0.050(2) 0.032(2) 0.069(3) -0.020(2) -0.010(2) -0.0020(18)
C44 0.066(3) 0.024(2) 0.069(3) -0.006(2) -0.021(2) -0.011(2)
C45 0.060(3) 0.029(2) 0.052(3) -0.0002(18) -0.009(2) -0.0175(19)
C46 0.047(2) 0.032(2) 0.038(2) -0.0042(17) -0.0042(17) -0.0097(17)
C47 0.056(3) 0.055(3) 0.081(4) -0.035(3) 0.019(2) -0.023(2)
C48 0.103(5) 0.028(2) 0.118(5) -0.016(3) -0.019(4) -0.020(3)
C49 0.056(3) 0.052(3) 0.057(3) -0.021(2) 0.013(2) -0.023(2)
C51 0.043(2) 0.0309(18) 0.0256(17) -0.0065(14) 0.0039(14) -0.0187(16)
C52 0.062(3) 0.032(2) 0.039(2) -0.0117(17) 0.0046(18) -0.0179(19)
C53 0.083(3) 0.034(2) 0.042(2) 0.0002(19) 0.003(2) -0.021(2)
C54 0.078(3) 0.062(3) 0.033(2) -0.003(2) 0.006(2) -0.028(3)
C55 0.063(3) 0.064(3) 0.038(2) -0.020(2) 0.016(2) -0.022(2)
C56 0.050(2) 0.038(2) 0.038(2) -0.0160(17) 0.0064(17) -0.0152(18)
C57 0.085(4) 0.035(2) 0.060(3) -0.018(2) 0.013(3) -0.016(2)
C58 0.127(6) 0.101(5) 0.034(3) 0.006(3) 0.018(3) -0.035(4)
C59 0.071(3) 0.036(2) 0.057(3) -0.018(2) 0.004(2) -0.011(2)
C61 0.052(2) 0.0281(18) 0.0337(19) -0.0164(15) 0.0102(16) -0.0146(16)
C62 0.056(2) 0.039(2) 0.040(2) -0.0146(18) 0.0064(18) -0.0189(19)
C63 0.084(3) 0.055(3) 0.031(2) -0.018(2) 0.008(2) -0.030(3)
C64 0.073(3) 0.048(2) 0.040(2) -0.025(2) 0.020(2) -0.028(2)
C65 0.054(2) 0.044(2) 0.050(3) -0.025(2) 0.0152(19) -0.0139(19)
C66 0.051(2) 0.036(2) 0.036(2) -0.0168(17) 0.0083(17) -0.0137(18)
C67 0.065(3) 0.069(3) 0.061(3) -0.018(3) -0.004(2) -0.022(3)
C68 0.103(5) 0.076(4) 0.054(3) -0.035(3) 0.039(3) -0.031(3)
C69 0.058(3) 0.069(3) 0.050(3) -0.023(2) -0.003(2) -0.005(2)
C71 0.070(3) 0.051(3) 0.055(3) -0.017(2) 0.007(2) -0.030(2)
C72 0.082(4) 0.070(4) 0.087(4) -0.041(3) -0.012(3) -0.010(3)
C81 0.106(7) 0.216(13) 0.120(7) -0.107(8) 0.018(6) -0.036(7)
C82 0.126(7) 0.159(9) 0.119(7) -0.076(7) 0.037(6) -0.069(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu S1 2.2347(11) . ?
Cu S3 2.2765(10) . ?
Cu S2 2.2906(11) . ?
Cu H 2.34(4) . ?
S1 C11 1.697(4) . ?
S2 C21 1.696(4) . ?
S3 C31 1.716(4) . ?
N11 C11 1.348(5) . ?
N11 C12 1.379(5) . ?
N11 B 1.553(5) . ?
N12 C13 1.369(5) . ?
N12 C11 1.377(5) . ?
N12 C41 1.434(5) . ?
N21 C21 1.358(5) . ?
N21 C22 1.376(5) . ?
N21 B 1.548(5) . ?
N22 C21 1.361(5) . ?
N22 C23 1.375(5) . ?
N22 C51 1.449(4) . ?
N31 C31 1.353(5) . ?
N31 C32 1.385(5) . ?
N31 B 1.561(5) 2_666 ?
N32 C31 1.355(5) . ?
N32 C33 1.376(5) . ?
N32 C61 1.443(5) . ?
N71 C71 1.124(7) . ?
N81 C81 1.122(13) . ?
N91 C91 1.152(10) . ?
B H 1.12(4) . ?
B N31 1.561(5) 2_666 ?
C12 C13 1.350(5) . ?
C22 C23 1.338(5) . ?
C32 C33 1.336(6) . ?
C41 C46 1.391(6) . ?
C41 C42 1.396(6) . ?
C42 C43 1.385(6) . ?
C42 C47 1.493(7) . ?
C43 C44 1.370(7) . ?
C44 C45 1.391(7) . ?
C44 C48 1.515(7) . ?
C45 C46 1.387(6) . ?
C46 C49 1.509(6) . ?
C51 C56 1.382(6) . ?
C51 C52 1.392(6) . ?
C52 C53 1.391(6) . ?
C52 C57 1.495(6) . ?
C53 C54 1.380(7) . ?
C54 C55 1.383(7) . ?
C54 C58 1.524(6) . ?
C55 C56 1.396(6) . ?
C56 C59 1.505(6) . ?
C61 C62 1.381(6) . ?
C61 C66 1.382(6) . ?
C62 C63 1.397(6) . ?
C62 C67 1.497(7) . ?
C63 C64 1.380(7) . ?
C64 C65 1.377(7) . ?
C64 C68 1.508(6) . ?
C65 C66 1.391(6) . ?
C66 C69 1.495(6) . ?
C71 C72 1.440(8) . ?
C81 C82 1.420(12) . ?
C91 C92 1.438(12) . ?

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
S1 Cu S3 122.92(4) . . ?
S1 Cu S2 133.21(5) . . ?
S3 Cu S2 98.96(4) . . ?
S1 Cu H 81.3(9) . . ?
S3 Cu H 141.3(9) . . ?
S2 Cu H 77.1(9) . . ?
C11 S1 Cu 114.61(13) . . ?
C21 S2 Cu 103.66(12) . . ?
C31 S3 Cu 112.31(13) . . ?
C11 N11 C12 109.1(3) . . ?
C11 N11 B 125.1(3) . . ?
C12 N11 B 125.7(3) . . ?
C13 N12 C11 109.2(3) . . ?
C13 N12 C41 124.8(3) . . ?
C11 N12 C41 125.5(3) . . ?
C21 N21 C22 107.4(3) . . ?
C21 N21 B 127.2(3) . . ?
C22 N21 B 125.3(3) . . ?
C21 N22 C23 109.7(3) . . ?
C21 N22 C51 126.3(3) . . ?
C23 N22 C51 123.9(3) . . ?
C31 N31 C32 107.7(3) . . ?
C31 N31 B 124.3(3) . 2_666 ?
C32 N31 B 127.9(3) . 2_666 ?
C31 N32 C33 109.0(3) . . ?
C31 N32 C61 126.5(3) . . ?
C33 N32 C61 124.5(3) . . ?
H B N21 110.0(19) . . ?
H B N11 110(2) . . ?
N21 B N11 108.6(3) . . ?
H B N31 112(2) . 2_666 ?
N21 B N31 108.7(3) . 2_666 ?
N11 B N31 108.0(3) . 2_666 ?
N11 C11 N12 106.4(3) . . ?
N11 C11 S1 131.0(3) . . ?
N12 C11 S1 122.6(3) . . ?
C13 C12 N11 108.1(3) . . ?
C12 C13 N12 107.2(3) . . ?
N21 C21 N22 107.0(3) . . ?
N21 C21 S2 129.0(3) . . ?
N22 C21 S2 124.0(3) . . ?
C23 C22 N21 109.9(3) . . ?
C22 C23 N22 106.0(3) . . ?
N31 C31 N32 107.5(3) . . ?
N31 C31 S3 127.6(3) . . ?
N32 C31 S3 124.9(3) . . ?
C33 C32 N31 108.6(3) . . ?
C32 C33 N32 107.1(4) . . ?
C46 C41 C42 122.3(4) . . ?
C46 C41 N12 118.3(3) . . ?
C42 C41 N12 119.3(4) . . ?
C43 C42 C41 117.0(4) . . ?
C43 C42 C47 122.6(4) . . ?
C41 C42 C47 120.5(4) . . ?
C44 C43 C42 122.9(4) . . ?
C43 C44 C45 118.5(4) . . ?
C43 C44 C48 121.8(5) . . ?
C45 C44 C48 119.7(5) . . ?
C46 C45 C44 121.4(4) . . ?
C45 C46 C41 117.9(4) . . ?
C45 C46 C49 121.2(4) . . ?
C41 C46 C49 120.9(4) . . ?
C56 C51 C52 122.6(3) . . ?
C56 C51 N22 118.7(3) . . ?
C52 C51 N22 118.7(3) . . ?
C53 C52 C51 117.5(4) . . ?
C53 C52 C57 120.7(4) . . ?
C51 C52 C57 121.8(4) . . ?
C54 C53 C52 121.8(4) . . ?
C53 C54 C55 118.8(4) . . ?
C53 C54 C58 120.9(5) . . ?
C55 C54 C58 120.3(5) . . ?
C54 C55 C56 121.7(4) . . ?
C51 C56 C55 117.5(4) . . ?
C51 C56 C59 121.4(4) . . ?
C55 C56 C59 121.1(4) . . ?
C62 C61 C66 123.4(4) . . ?
C62 C61 N32 118.3(4) . . ?
C66 C61 N32 118.2(3) . . ?
C61 C62 C63 117.3(4) . . ?
C61 C62 C67 121.5(4) . . ?
C63 C62 C67 121.2(4) . . ?
C64 C63 C62 121.6(4) . . ?
C65 C64 C63 118.4(4) . . ?
C65 C64 C68 121.4(5) . . ?
C63 C64 C68 120.2(5) . . ?
C64 C65 C66 122.7(4) . . ?
C61 C66 C65 116.6(4) . . ?
C61 C66 C69 121.4(4) . . ?
C65 C66 C69 122.0(4) . . ?
N71 C71 C72 179.8(7) . . ?
N81 C81 C82 179(2) . . ?
N91 C91 C92 177.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.097

# Attachment 'GA3.CIF'

data_ga3
_database_code_depnum_ccdc_archive 'CCDC 610253'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H86 B2 Cl4 Ga2 N14 Se6'
_chemical_formula_weight         1972.21

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'
B B 0.0013 0.0007 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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)/c

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

_cell_length_a                   16.3657(12)
_cell_length_b                   22.2796(15)
_cell_length_c                   24.5408(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2160(10)
_cell_angle_gamma                90.00
_cell_volume                     8449.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3936
_exptl_absorpt_coefficient_mu    3.398
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5497
_exptl_absorpt_correction_T_max  0.7274
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            58374
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         28.33
_reflns_number_total             19616
_reflns_number_gt                12205
_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 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^)+(0.0585P)^2^+19.8648P] 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         19616
_refine_ls_number_parameters     976
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.020
_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
Ga1 Ga 0.74976(3) 0.61490(2) 0.24496(2) 0.03205(13) Uani 1 1 d . . .
Ga2 Ga -0.30013(4) 0.18392(3) 0.06396(3) 0.05107(18) Uani 1 1 d . . .
Se11 Se 0.73315(3) 0.68549(2) 0.15936(2) 0.03679(13) Uani 1 1 d . . .
Se12 Se 0.59285(3) 0.63087(2) 0.24521(2) 0.03576(13) Uani 1 1 d . . .
Se13 Se 0.70975(3) 0.51788(2) 0.18319(2) 0.03560(13) Uani 1 1 d . . .
Se21 Se 0.76422(3) 0.54365(2) 0.33063(2) 0.03435(13) Uani 1 1 d . . .
Se22 Se 0.90342(3) 0.59712(2) 0.24231(2) 0.03681(13) Uani 1 1 d . . .
Se23 Se 0.78527(3) 0.71188(2) 0.30514(2) 0.03570(13) Uani 1 1 d . . .
Cl1 Cl -0.22104(12) 0.10492(8) 0.09026(10) 0.0767(6) Uani 1 1 d . . .
Cl2 Cl -0.29565(13) 0.23422(10) 0.13986(9) 0.0804(6) Uani 1 1 d . . .
Cl3 Cl -0.43082(12) 0.15545(10) 0.01772(10) 0.0837(6) Uani 1 1 d . . .
Cl4 Cl -0.25179(14) 0.24015(10) 0.00873(10) 0.0847(6) Uani 1 1 d . . .
B1 B 0.5357(4) 0.6071(3) 0.0924(3) 0.0400(15) Uani 1 1 d . . .
H1 H 0.488(3) 0.6065(18) 0.054(2) 0.017(11) Uiso 1 1 d . . .
B2 B 0.9626(4) 0.6243(3) 0.3938(3) 0.0348(13) Uani 1 1 d . . .
H2 H 1.016(3) 0.625(2) 0.432(2) 0.041(15) Uiso 1 1 d . . .
N11 N 0.5468(3) 0.6739(2) 0.1085(2) 0.0415(11) Uani 1 1 d . . .
N12 N 0.5877(3) 0.7641(2) 0.1391(2) 0.0423(11) Uani 1 1 d . . .
N21 N 0.5098(3) 0.5693(2) 0.1363(2) 0.0383(10) Uani 1 1 d . . .
N22 N 0.4813(3) 0.5306(2) 0.2094(2) 0.0415(11) Uani 1 1 d . . .
N31 N 0.6134(3) 0.5806(2) 0.07726(19) 0.0395(10) Uani 1 1 d . . .
N32 N 0.7263(3) 0.5334(2) 0.0717(2) 0.0417(11) Uani 1 1 d . . .
N41 N 0.9514(3) 0.55672(19) 0.3788(2) 0.0379(10) Uani 1 1 d . . .
N42 N 0.9092(3) 0.46471(19) 0.3566(2) 0.0414(11) Uani 1 1 d . . .
N51 N 0.9870(3) 0.66180(19) 0.3490(2) 0.0386(11) Uani 1 1 d . . .
N52 N 1.0142(3) 0.6992(2) 0.2750(2) 0.0440(12) Uani 1 1 d . . .
N61 N 0.8862(3) 0.65012(19) 0.41001(19) 0.0368(10) Uani 1 1 d . . .
N62 N 0.7742(3) 0.6975(2) 0.4183(2) 0.0413(11) Uani 1 1 d . . .
C11 C 0.6164(3) 0.7080(2) 0.1347(2) 0.0380(12) Uani 1 1 d . . .
C12 C 0.4740(4) 0.7099(3) 0.0965(3) 0.0515(16) Uani 1 1 d . . .
H12A H 0.4166 0.6975 0.0782 0.062 Uiso 1 1 calc R . .
C13 C 0.4992(4) 0.7647(3) 0.1153(3) 0.0547(17) Uani 1 1 d . . .
H13A H 0.4630 0.7981 0.1128 0.066 Uiso 1 1 calc R . .
C14 C 0.6405(4) 0.8152(2) 0.1644(3) 0.0489(15) Uani 1 1 d . . .
C15 C 0.6864(4) 0.8433(3) 0.1329(3) 0.0551(16) Uani 1 1 d . . .
C16 C 0.7378(4) 0.8924(3) 0.1593(4) 0.070(2) Uani 1 1 d . . .
H16A H 0.7702 0.9125 0.1396 0.084 Uiso 1 1 calc R . .
C17 C 0.7420(5) 0.9116(3) 0.2131(4) 0.081(3) Uani 1 1 d . . .
C18 C 0.6943(6) 0.8831(4) 0.2421(4) 0.079(2) Uani 1 1 d . . .
H18A H 0.6974 0.8967 0.2790 0.094 Uiso 1 1 calc R . .
C19 C 0.6419(5) 0.8347(3) 0.2182(3) 0.0600(18) Uani 1 1 d . . .
C110 C 0.6808(5) 0.8222(3) 0.0741(3) 0.068(2) Uani 1 1 d . . .
H11A H 0.6422 0.7880 0.0636 0.103 Uiso 1 1 calc R . .
H11B H 0.7378 0.8107 0.0740 0.103 Uiso 1 1 calc R . .
H11C H 0.6586 0.8544 0.0465 0.103 Uiso 1 1 calc R . .
C111 C 0.8005(6) 0.9646(4) 0.2405(5) 0.128(4) Uani 1 1 d . . .
H11D H 0.8290 0.9791 0.2141 0.192 Uiso 1 1 calc R . .
H11E H 0.8436 0.9517 0.2762 0.192 Uiso 1 1 calc R . .
H11F H 0.7659 0.9966 0.2485 0.192 Uiso 1 1 calc R . .
C112 C 0.5879(5) 0.8058(4) 0.2493(3) 0.075(2) Uani 1 1 d . . .
H11G H 0.5554 0.7729 0.2263 0.113 Uiso 1 1 calc R . .
H11H H 0.5482 0.8351 0.2557 0.113 Uiso 1 1 calc R . .
H11I H 0.6251 0.7905 0.2862 0.113 Uiso 1 1 calc R . .
C21 C 0.5254(3) 0.5746(2) 0.1929(2) 0.0365(12) Uani 1 1 d . . .
C22 C 0.4553(4) 0.5203(3) 0.1169(3) 0.0514(15) Uani 1 1 d . . .
H22A H 0.4348 0.5060 0.0787 0.062 Uiso 1 1 calc R . .
C23 C 0.4374(4) 0.4973(3) 0.1615(3) 0.0541(16) Uani 1 1 d . . .
H23A H 0.4012 0.4642 0.1606 0.065 Uiso 1 1 calc R . .
C24 C 0.4721(3) 0.5207(2) 0.2648(3) 0.0424(13) Uani 1 1 d . . .
C25 C 0.5161(4) 0.4726(2) 0.2978(3) 0.0464(14) Uani 1 1 d . . .
C26 C 0.5003(4) 0.4618(3) 0.3495(3) 0.0565(17) Uani 1 1 d . . .
H26A H 0.5279 0.4292 0.3724 0.068 Uiso 1 1 calc R . .
C27 C 0.4460(4) 0.4971(3) 0.3679(3) 0.0552(16) Uani 1 1 d . . .
C28 C 0.4049(4) 0.5447(3) 0.3341(3) 0.0566(17) Uani 1 1 d . . .
H28A H 0.3677 0.5691 0.3468 0.068 Uiso 1 1 calc R . .
C29 C 0.4168(4) 0.5576(3) 0.2823(3) 0.0494(15) Uani 1 1 d . . .
C210 C 0.5762(4) 0.4335(3) 0.2784(3) 0.0636(19) Uani 1 1 d . . .
H21A H 0.6004 0.4027 0.3071 0.095 Uiso 1 1 calc R . .
H21B H 0.6226 0.4578 0.2737 0.095 Uiso 1 1 calc R . .
H21C H 0.5444 0.4148 0.2419 0.095 Uiso 1 1 calc R . .
C211 C 0.4293(5) 0.4844(4) 0.4238(3) 0.079(2) Uani 1 1 d . . .
H21D H 0.4628 0.4497 0.4424 0.119 Uiso 1 1 calc R . .
H21E H 0.3683 0.4764 0.4158 0.119 Uiso 1 1 calc R . .
H21F H 0.4463 0.5190 0.4490 0.119 Uiso 1 1 calc R . .
C212 C 0.3708(4) 0.6088(3) 0.2463(3) 0.069(2) Uani 1 1 d . . .
H21G H 0.3355 0.6290 0.2656 0.103 Uiso 1 1 calc R . .
H21H H 0.3340 0.5940 0.2091 0.103 Uiso 1 1 calc R . .
H21I H 0.4127 0.6368 0.2406 0.103 Uiso 1 1 calc R . .
C31 C 0.6802(3) 0.5454(2) 0.1076(2) 0.0350(11) Uani 1 1 d . . .
C32 C 0.6206(4) 0.5915(3) 0.0238(3) 0.0501(15) Uani 1 1 d . . .
H32A H 0.5831 0.6155 -0.0053 0.060 Uiso 1 1 calc R . .
C33 C 0.6897(4) 0.5621(3) 0.0203(3) 0.0500(15) Uani 1 1 d . . .
H33A H 0.7096 0.5614 -0.0115 0.060 Uiso 1 1 calc R . .
C34 C 0.8016(4) 0.4952(3) 0.0843(3) 0.0435(13) Uani 1 1 d . . .
C35 C 0.7904(4) 0.4331(3) 0.0848(3) 0.0444(13) Uani 1 1 d . . .
C36 C 0.8638(4) 0.3978(3) 0.0950(3) 0.0554(16) Uani 1 1 d . . .
H36A H 0.8581 0.3558 0.0953 0.066 Uiso 1 1 calc R . .
C37 C 0.9442(4) 0.4221(3) 0.1046(3) 0.0667(19) Uani 1 1 d . . .
C38 C 0.9518(4) 0.4837(3) 0.1030(3) 0.070(2) Uani 1 1 d . . .
H38A H 1.0068 0.5006 0.1095 0.084 Uiso 1 1 calc R . .
C39 C 0.8808(4) 0.5217(3) 0.0922(3) 0.0501(15) Uani 1 1 d . . .
C310 C 0.7036(4) 0.4053(3) 0.0749(3) 0.0613(18) Uani 1 1 d . . .
H31A H 0.7095 0.3619 0.0769 0.092 Uiso 1 1 calc R . .
H31B H 0.6649 0.4167 0.0371 0.092 Uiso 1 1 calc R . .
H31C H 0.6802 0.4191 0.1042 0.092 Uiso 1 1 calc R . .
C311 C 1.0235(5) 0.3826(4) 0.1158(5) 0.110(4) Uani 1 1 d . . .
H31D H 1.0067 0.3408 0.1153 0.165 Uiso 1 1 calc R . .
H31E H 1.0650 0.3923 0.1532 0.165 Uiso 1 1 calc R . .
H31F H 1.0495 0.3894 0.0860 0.165 Uiso 1 1 calc R . .
C312 C 0.8915(5) 0.5885(3) 0.0880(3) 0.0665(19) Uani 1 1 d . . .
H31G H 0.8358 0.6080 0.0803 0.100 Uiso 1 1 calc R . .
H31H H 0.9140 0.5971 0.0569 0.100 Uiso 1 1 calc R . .
H31I H 0.9315 0.6034 0.1240 0.100 Uiso 1 1 calc R . .
C41 C 0.8815(3) 0.5218(2) 0.3566(2) 0.0322(11) Uani 1 1 d . . .
C42 C 1.0239(4) 0.5206(3) 0.3921(3) 0.0519(16) Uani 1 1 d . . .
H42A H 1.0815 0.5337 0.4078 0.062 Uiso 1 1 calc R . .
C43 C 0.9982(4) 0.4641(3) 0.3788(3) 0.0523(16) Uani 1 1 d . . .
H43A H 1.0341 0.4303 0.3836 0.063 Uiso 1 1 calc R . .
C44 C 0.8559(3) 0.4118(2) 0.3423(2) 0.0398(13) Uani 1 1 d . . .
C45 C 0.8233(4) 0.3892(3) 0.3835(3) 0.0467(14) Uani 1 1 d . . .
C46 C 0.7704(4) 0.3388(3) 0.3680(3) 0.0607(19) Uani 1 1 d . . .
H46A H 0.7468 0.3225 0.3949 0.073 Uiso 1 1 calc R . .
C47 C 0.7515(4) 0.3121(3) 0.3149(4) 0.065(2) Uani 1 1 d . . .
C48 C 0.7880(4) 0.3353(3) 0.2765(3) 0.0641(19) Uani 1 1 d . . .
H48A H 0.7764 0.3167 0.2404 0.077 Uiso 1 1 calc R . .
C49 C 0.8412(4) 0.3851(3) 0.2894(3) 0.0480(14) Uani 1 1 d . . .
C410 C 0.8450(5) 0.4170(3) 0.4418(3) 0.071(2) Uani 1 1 d . . .
H41A H 0.8825 0.4513 0.4442 0.106 Uiso 1 1 calc R . .
H41B H 0.8745 0.3878 0.4709 0.106 Uiso 1 1 calc R . .
H41C H 0.7923 0.4299 0.4481 0.106 Uiso 1 1 calc R . .
C411 C 0.6937(5) 0.2575(3) 0.3002(5) 0.109(4) Uani 1 1 d . . .
H41D H 0.6872 0.2445 0.2612 0.164 Uiso 1 1 calc R . .
H41E H 0.6374 0.2674 0.3027 0.164 Uiso 1 1 calc R . .
H41F H 0.7194 0.2254 0.3271 0.164 Uiso 1 1 calc R . .
C412 C 0.8831(5) 0.4078(3) 0.2469(3) 0.069(2) Uani 1 1 d . . .
H41G H 0.9181 0.4428 0.2628 0.103 Uiso 1 1 calc R . .
H41H H 0.8386 0.4185 0.2110 0.103 Uiso 1 1 calc R . .
H41I H 0.9196 0.3766 0.2396 0.103 Uiso 1 1 calc R . .
C51 C 0.9707(3) 0.6551(2) 0.2921(3) 0.0373(13) Uani 1 1 d . . .
C52 C 1.0408(4) 0.7111(3) 0.3671(3) 0.0492(15) Uani 1 1 d . . .
H52A H 1.0619 0.7259 0.4050 0.059 Uiso 1 1 calc R . .
C53 C 1.0574(4) 0.7339(3) 0.3222(3) 0.0512(16) Uani 1 1 d . . .
H53A H 1.0922 0.7675 0.3223 0.061 Uiso 1 1 calc R . .
C54 C 1.0208(3) 0.7085(2) 0.2187(3) 0.0457(14) Uani 1 1 d . . .
C55 C 1.0751(4) 0.6720(3) 0.2007(3) 0.0517(16) Uani 1 1 d . . .
C56 C 1.0825(4) 0.6837(3) 0.1471(3) 0.0610(18) Uani 1 1 d . . .
H56A H 1.1199 0.6597 0.1344 0.073 Uiso 1 1 calc R . .
C57 C 1.0373(5) 0.7289(4) 0.1115(3) 0.067(2) Uani 1 1 d . . .
C58 C 0.9851(4) 0.7641(3) 0.1316(3) 0.066(2) Uani 1 1 d . . .
H58A H 0.9546 0.7956 0.1082 0.080 Uiso 1 1 calc R . .
C59 C 0.9750(4) 0.7553(3) 0.1850(3) 0.0549(17) Uani 1 1 d . . .
C510 C 1.1249(4) 0.6219(3) 0.2375(3) 0.0649(19) Uani 1 1 d . . .
H51A H 1.1119 0.6203 0.2733 0.097 Uiso 1 1 calc R . .
H51B H 1.1864 0.6287 0.2460 0.097 Uiso 1 1 calc R . .
H51C H 1.1088 0.5842 0.2171 0.097 Uiso 1 1 calc R . .
C511 C 1.0458(6) 0.7394(4) 0.0531(4) 0.101(3) Uani 1 1 d . . .
H51D H 1.0094 0.7729 0.0344 0.152 Uiso 1 1 calc R . .
H51E H 1.0280 0.7036 0.0296 0.152 Uiso 1 1 calc R . .
H51F H 1.1057 0.7485 0.0575 0.152 Uiso 1 1 calc R . .
C512 C 0.9176(4) 0.7957(3) 0.2057(4) 0.071(2) Uani 1 1 d . . .
H51G H 0.8912 0.8255 0.1764 0.106 Uiso 1 1 calc R . .
H51H H 0.9518 0.8156 0.2410 0.106 Uiso 1 1 calc R . .
H51I H 0.8726 0.7719 0.2131 0.106 Uiso 1 1 calc R . .
C61 C 0.8181(3) 0.6851(2) 0.3812(2) 0.0328(11) Uani 1 1 d . . .
C62 C 0.8824(4) 0.6404(3) 0.4647(3) 0.0514(15) Uani 1 1 d . . .
H62A H 0.9215 0.6170 0.4936 0.062 Uiso 1 1 calc R . .
C63 C 0.8146(4) 0.6695(3) 0.4697(3) 0.0533(16) Uani 1 1 d . . .
H63A H 0.7973 0.6706 0.5026 0.064 Uiso 1 1 calc R . .
C64 C 0.6988(3) 0.7351(2) 0.4071(3) 0.0428(13) Uani 1 1 d . . .
C65 C 0.6191(4) 0.7076(3) 0.3985(2) 0.0427(13) Uani 1 1 d . . .
C66 C 0.5481(4) 0.7448(3) 0.3899(3) 0.0506(15) Uani 1 1 d . . .
H66A H 0.4933 0.7274 0.3834 0.061 Uiso 1 1 calc R . .
C67 C 0.5552(4) 0.8066(3) 0.3906(3) 0.0487(15) Uani 1 1 d . . .
C68 C 0.6354(4) 0.8318(3) 0.4000(3) 0.0475(14) Uani 1 1 d . . .
H68A H 0.6406 0.8738 0.4004 0.057 Uiso 1 1 calc R . .
C69 C 0.7092(4) 0.7968(3) 0.4091(3) 0.0464(14) Uani 1 1 d . . .
C610 C 0.6096(4) 0.6407(3) 0.4005(3) 0.0551(16) Uani 1 1 d . . .
H61A H 0.5493 0.6306 0.3935 0.083 Uiso 1 1 calc R . .
H61B H 0.6443 0.6259 0.4383 0.083 Uiso 1 1 calc R . .
H61C H 0.6291 0.6222 0.3712 0.083 Uiso 1 1 calc R . .
C611 C 0.4759(4) 0.8450(3) 0.3796(3) 0.067(2) Uani 1 1 d . . .
H61D H 0.4921 0.8870 0.3816 0.100 Uiso 1 1 calc R . .
H61E H 0.4490 0.8365 0.4086 0.100 Uiso 1 1 calc R . .
H61F H 0.4354 0.8361 0.3417 0.100 Uiso 1 1 calc R . .
C612 C 0.7968(4) 0.8249(3) 0.4201(3) 0.0624(19) Uani 1 1 d . . .
H61G H 0.8399 0.7935 0.4253 0.094 Uiso 1 1 calc R . .
H61H H 0.8112 0.8494 0.4546 0.094 Uiso 1 1 calc R . .
H61I H 0.7958 0.8497 0.3874 0.094 Uiso 1 1 calc R . .
C71 C 0.3283(5) 0.5024(4) 0.5346(4) 0.085(2) Uani 1 1 d . . .
H71A H 0.3176 0.5031 0.5712 0.127 Uiso 1 1 calc R . .
H71B H 0.3344 0.5432 0.5226 0.127 Uiso 1 1 calc R . .
H71C H 0.3811 0.4802 0.5389 0.127 Uiso 1 1 calc R . .
C72 C 0.2565(5) 0.4736(3) 0.4914(3) 0.0598(18) Uani 1 1 d . . .
N71 N 0.2008(4) 0.4502(3) 0.4578(3) 0.0766(18) Uani 1 1 d . . .
N81 N 0.200(2) 0.4951(11) 0.0796(19) 0.155(12) Uani 0.69(2) 1 d PD A 1
C81 C 0.2139(15) 0.5443(9) 0.0736(9) 0.107(6) Uani 0.69(2) 1 d PD A 1
C82 C 0.2420(14) 0.6049(8) 0.0643(7) 0.126(8) Uani 0.69(2) 1 d PD A 1
H82A H 0.2663 0.6251 0.1012 0.190 Uiso 0.69(2) 1 calc PR A 1
H82B H 0.1928 0.6276 0.0401 0.190 Uiso 0.69(2) 1 calc PR A 1
H82C H 0.2855 0.6022 0.0455 0.190 Uiso 0.69(2) 1 calc PR A 1
N81B N 0.100(7) 0.570(3) 0.036(3) 0.38(8) Uani 0.31(2) 1 d PD A 2
C81B C 0.147(4) 0.532(3) 0.060(3) 0.24(5) Uani 0.31(2) 1 d PD A 2
C82B C 0.217(5) 0.500(3) 0.104(4) 0.16(5) Uani 0.31(2) 1 d PD A 2
H82D H 0.2725 0.5156 0.1042 0.246 Uiso 0.31(2) 1 calc PR A 2
H82E H 0.2138 0.4574 0.0939 0.246 Uiso 0.31(2) 1 calc PR A 2
H82F H 0.2107 0.5048 0.1412 0.246 Uiso 0.31(2) 1 calc PR A 2

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
Ga1 0.0289(3) 0.0342(3) 0.0328(3) 0.0005(2) 0.0097(2) 0.0006(2)
Ga2 0.0460(4) 0.0549(4) 0.0515(5) -0.0058(3) 0.0149(3) 0.0064(3)
Se11 0.0349(3) 0.0379(3) 0.0392(3) 0.0047(2) 0.0143(2) 0.0024(2)
Se12 0.0300(3) 0.0410(3) 0.0364(3) -0.0015(2) 0.0110(2) 0.0002(2)
Se13 0.0369(3) 0.0363(3) 0.0330(3) -0.0007(2) 0.0108(2) 0.0011(2)
Se21 0.0292(3) 0.0365(3) 0.0360(3) 0.0032(2) 0.0090(2) -0.0004(2)
Se22 0.0300(3) 0.0385(3) 0.0433(3) -0.0034(2) 0.0140(2) -0.0008(2)
Se23 0.0357(3) 0.0341(3) 0.0383(3) -0.0015(2) 0.0134(2) 0.0010(2)
Cl1 0.0640(11) 0.0601(10) 0.0993(16) -0.0104(10) 0.0179(10) 0.0176(8)
Cl2 0.0721(12) 0.0944(14) 0.0753(14) -0.0321(11) 0.0250(10) 0.0124(10)
Cl3 0.0544(11) 0.0998(15) 0.0827(15) 0.0015(12) 0.0032(10) -0.0056(10)
Cl4 0.0842(14) 0.0948(15) 0.0826(15) 0.0141(12) 0.0374(12) -0.0004(11)
B1 0.032(3) 0.052(4) 0.029(4) -0.001(3) 0.000(3) -0.002(3)
B2 0.030(3) 0.037(3) 0.032(4) -0.002(3) 0.003(3) -0.004(2)
N11 0.032(2) 0.052(3) 0.038(3) 0.008(2) 0.009(2) 0.007(2)
N12 0.046(3) 0.041(2) 0.042(3) 0.007(2) 0.018(2) 0.010(2)
N21 0.033(2) 0.046(3) 0.032(3) -0.003(2) 0.0049(19) -0.0029(19)
N22 0.040(3) 0.041(2) 0.043(3) -0.003(2) 0.013(2) -0.007(2)
N31 0.040(2) 0.045(2) 0.030(3) 0.003(2) 0.007(2) 0.000(2)
N32 0.048(3) 0.044(3) 0.037(3) -0.008(2) 0.018(2) -0.004(2)
N41 0.028(2) 0.043(2) 0.040(3) 0.003(2) 0.0064(19) 0.0030(18)
N42 0.038(2) 0.038(2) 0.047(3) 0.003(2) 0.011(2) 0.0045(19)
N51 0.028(2) 0.039(2) 0.046(3) -0.006(2) 0.007(2) -0.0004(18)
N52 0.033(2) 0.041(2) 0.061(3) 0.001(2) 0.020(2) -0.0013(19)
N61 0.036(2) 0.040(2) 0.031(3) -0.001(2) 0.0059(19) -0.0026(19)
N62 0.041(3) 0.050(3) 0.036(3) -0.005(2) 0.016(2) -0.003(2)
C11 0.039(3) 0.045(3) 0.034(3) 0.011(3) 0.018(2) 0.008(2)
C12 0.039(3) 0.056(4) 0.055(4) 0.011(3) 0.010(3) 0.014(3)
C13 0.041(3) 0.054(4) 0.069(5) 0.009(3) 0.018(3) 0.019(3)
C14 0.049(3) 0.036(3) 0.058(4) 0.007(3) 0.012(3) 0.012(3)
C15 0.058(4) 0.042(3) 0.062(5) 0.010(3) 0.015(3) 0.012(3)
C16 0.059(4) 0.045(4) 0.098(7) 0.014(4) 0.015(4) 0.009(3)
C17 0.078(6) 0.048(4) 0.091(7) -0.006(4) -0.008(5) 0.018(4)
C18 0.091(6) 0.067(5) 0.058(5) -0.010(4) -0.003(4) 0.035(4)
C19 0.070(4) 0.052(4) 0.054(5) 0.001(3) 0.014(4) 0.029(3)
C110 0.077(5) 0.067(4) 0.071(5) 0.015(4) 0.037(4) 0.001(4)
C111 0.095(7) 0.062(5) 0.181(12) -0.024(6) -0.016(7) -0.003(5)
C112 0.089(6) 0.090(5) 0.053(5) 0.015(4) 0.032(4) 0.044(4)
C21 0.026(2) 0.038(3) 0.044(4) 0.002(3) 0.010(2) 0.003(2)
C22 0.050(4) 0.051(3) 0.047(4) -0.011(3) 0.007(3) -0.011(3)
C23 0.055(4) 0.053(4) 0.051(4) -0.003(3) 0.014(3) -0.019(3)
C24 0.036(3) 0.046(3) 0.046(4) 0.002(3) 0.015(3) -0.008(2)
C25 0.043(3) 0.041(3) 0.050(4) 0.000(3) 0.009(3) -0.012(2)
C26 0.059(4) 0.050(4) 0.049(4) 0.010(3) 0.002(3) -0.017(3)
C27 0.054(4) 0.067(4) 0.042(4) -0.001(3) 0.011(3) -0.021(3)
C28 0.051(4) 0.066(4) 0.059(5) -0.009(4) 0.025(3) -0.016(3)
C29 0.040(3) 0.051(3) 0.061(4) -0.002(3) 0.022(3) -0.007(3)
C210 0.051(4) 0.047(3) 0.088(6) -0.002(4) 0.016(4) -0.001(3)
C211 0.093(6) 0.099(6) 0.048(5) -0.009(4) 0.027(4) -0.036(5)
C212 0.054(4) 0.071(4) 0.089(6) 0.014(4) 0.034(4) 0.019(3)
C31 0.039(3) 0.040(3) 0.024(3) -0.002(2) 0.008(2) -0.004(2)
C32 0.058(4) 0.061(4) 0.029(3) 0.007(3) 0.011(3) 0.006(3)
C33 0.059(4) 0.065(4) 0.029(3) 0.005(3) 0.018(3) 0.003(3)
C34 0.044(3) 0.050(3) 0.042(4) -0.004(3) 0.022(3) 0.000(3)
C35 0.048(3) 0.049(3) 0.039(4) -0.006(3) 0.018(3) -0.001(3)
C36 0.066(4) 0.051(4) 0.056(4) 0.003(3) 0.030(3) 0.009(3)
C37 0.054(4) 0.071(5) 0.079(6) -0.001(4) 0.028(4) 0.013(4)
C38 0.047(4) 0.081(5) 0.093(6) -0.005(4) 0.038(4) -0.005(3)
C39 0.050(4) 0.058(4) 0.049(4) -0.006(3) 0.025(3) -0.007(3)
C310 0.055(4) 0.051(4) 0.083(5) -0.015(4) 0.029(4) -0.013(3)
C311 0.068(5) 0.098(7) 0.178(11) 0.008(7) 0.058(6) 0.029(5)
C312 0.066(4) 0.064(4) 0.075(5) -0.005(4) 0.031(4) -0.018(3)
C41 0.027(2) 0.036(3) 0.032(3) 0.008(2) 0.008(2) 0.003(2)
C42 0.029(3) 0.048(3) 0.073(5) 0.004(3) 0.008(3) 0.006(2)
C43 0.037(3) 0.047(3) 0.066(5) 0.004(3) 0.007(3) 0.010(3)
C44 0.039(3) 0.035(3) 0.040(3) 0.005(3) 0.006(2) 0.009(2)
C45 0.049(3) 0.043(3) 0.045(4) 0.008(3) 0.012(3) 0.006(3)
C46 0.057(4) 0.047(4) 0.082(6) 0.018(4) 0.027(4) 0.002(3)
C47 0.054(4) 0.043(4) 0.089(6) -0.005(4) 0.011(4) -0.002(3)
C48 0.063(4) 0.049(4) 0.068(5) -0.020(4) 0.005(4) 0.008(3)
C49 0.051(3) 0.044(3) 0.043(4) 0.000(3) 0.008(3) 0.012(3)
C410 0.085(5) 0.080(5) 0.047(5) 0.006(4) 0.022(4) 0.004(4)
C411 0.081(6) 0.057(5) 0.174(11) -0.021(6) 0.019(6) -0.020(4)
C412 0.083(5) 0.073(5) 0.051(5) 0.011(4) 0.022(4) 0.028(4)
C51 0.027(3) 0.035(3) 0.053(4) 0.000(3) 0.017(2) 0.003(2)
C52 0.039(3) 0.045(3) 0.061(4) -0.010(3) 0.013(3) -0.007(3)
C53 0.043(3) 0.040(3) 0.069(5) -0.007(3) 0.016(3) -0.013(3)
C54 0.034(3) 0.041(3) 0.065(4) 0.005(3) 0.020(3) -0.004(2)
C55 0.038(3) 0.057(4) 0.064(5) -0.001(3) 0.023(3) -0.008(3)
C56 0.050(4) 0.073(5) 0.067(5) 0.002(4) 0.029(4) -0.009(3)
C57 0.057(4) 0.077(5) 0.066(5) 0.009(4) 0.022(4) -0.021(4)
C58 0.058(4) 0.059(4) 0.072(5) 0.021(4) 0.007(4) -0.016(3)
C59 0.043(3) 0.044(3) 0.075(5) 0.011(3) 0.015(3) -0.008(3)
C510 0.053(4) 0.071(4) 0.076(5) 0.011(4) 0.027(4) 0.017(3)
C511 0.110(7) 0.127(8) 0.073(6) 0.027(6) 0.038(5) -0.021(6)
C512 0.050(4) 0.052(4) 0.109(7) 0.011(4) 0.024(4) 0.000(3)
C61 0.034(3) 0.034(3) 0.027(3) -0.002(2) 0.007(2) -0.006(2)
C62 0.054(4) 0.062(4) 0.036(4) 0.006(3) 0.013(3) 0.003(3)
C63 0.052(4) 0.074(4) 0.033(4) 0.007(3) 0.013(3) 0.002(3)
C64 0.039(3) 0.047(3) 0.050(4) -0.008(3) 0.025(3) -0.001(2)
C65 0.044(3) 0.056(3) 0.032(3) -0.005(3) 0.018(3) -0.005(3)
C66 0.040(3) 0.064(4) 0.054(4) -0.006(3) 0.024(3) -0.008(3)
C67 0.047(3) 0.056(4) 0.047(4) -0.007(3) 0.022(3) 0.000(3)
C68 0.060(4) 0.045(3) 0.044(4) -0.012(3) 0.025(3) -0.004(3)
C69 0.046(3) 0.053(3) 0.047(4) -0.015(3) 0.023(3) -0.008(3)
C610 0.055(4) 0.055(4) 0.058(4) -0.001(3) 0.021(3) -0.010(3)
C611 0.053(4) 0.068(4) 0.084(6) -0.003(4) 0.029(4) 0.005(3)
C612 0.051(4) 0.054(4) 0.088(6) -0.025(4) 0.031(4) -0.017(3)
C71 0.072(5) 0.100(6) 0.078(6) 0.014(5) 0.019(4) 0.003(5)
C72 0.056(4) 0.065(4) 0.061(5) 0.017(4) 0.022(4) 0.012(3)
N71 0.069(4) 0.066(4) 0.089(5) 0.006(4) 0.018(4) 0.007(3)
N81 0.15(3) 0.16(2) 0.17(3) -0.03(2) 0.07(2) -0.06(2)
C81 0.092(14) 0.133(16) 0.112(15) -0.022(14) 0.054(11) 0.007(13)
C82 0.159(18) 0.150(17) 0.089(12) 0.002(11) 0.065(12) 0.031(14)
N81B 0.7(2) 0.31(8) 0.21(6) 0.10(6) 0.26(10) 0.34(11)
C81B 0.15(7) 0.35(14) 0.30(13) -0.04(10) 0.17(8) 0.02(7)
C82B 0.09(3) 0.15(7) 0.19(9) -0.03(5) -0.04(5) -0.03(3)

_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
Ga1 Se11 2.5661(8) . ?
Ga1 Se22 2.5676(7) . ?
Ga1 Se23 2.5736(8) . ?
Ga1 Se21 2.5822(8) . ?
Ga1 Se12 2.5945(7) . ?
Ga1 Se13 2.5971(8) . ?
Ga2 Cl1 2.1541(18) . ?
Ga2 Cl2 2.154(2) . ?
Ga2 Cl3 2.160(2) . ?
Ga2 Cl4 2.177(2) . ?
Se11 C11 1.873(5) . ?
Se12 C21 1.871(5) . ?
Se13 C31 1.860(5) . ?
Se21 C41 1.876(5) . ?
Se22 C51 1.868(5) . ?
Se23 C61 1.863(5) . ?
B1 N21 1.533(8) . ?
B1 N11 1.534(8) . ?
B1 N31 1.555(8) . ?
B2 N51 1.535(8) . ?
B2 N61 1.542(7) . ?
B2 N41 1.547(7) . ?
N11 C11 1.343(7) . ?
N11 C12 1.385(7) . ?
N12 C11 1.353(7) . ?
N12 C13 1.372(7) . ?
N12 C14 1.441(7) . ?
N21 C21 1.333(7) . ?
N21 C22 1.389(7) . ?
N22 C21 1.357(6) . ?
N22 C23 1.376(7) . ?
N22 C24 1.433(7) . ?
N31 C31 1.352(6) . ?
N31 C32 1.377(7) . ?
N32 C31 1.361(7) . ?
N32 C33 1.365(7) . ?
N32 C34 1.444(7) . ?
N41 C41 1.342(6) . ?
N41 C42 1.381(6) . ?
N42 C41 1.351(6) . ?
N42 C43 1.377(7) . ?
N42 C44 1.440(7) . ?
N51 C51 1.342(7) . ?
N51 C52 1.386(7) . ?
N52 C51 1.356(7) . ?
N52 C53 1.378(7) . ?
N52 C54 1.437(8) . ?
N61 C61 1.353(6) . ?
N61 C62 1.381(7) . ?
N62 C61 1.360(7) . ?
N62 C63 1.367(7) . ?
N62 C64 1.441(7) . ?
C12 C13 1.324(9) . ?
C14 C19 1.381(9) . ?
C14 C15 1.392(9) . ?
C15 C16 1.401(9) . ?
C15 C110 1.490(10) . ?
C16 C17 1.368(12) . ?
C17 C18 1.373(12) . ?
C17 C111 1.529(11) . ?
C18 C19 1.384(10) . ?
C19 C112 1.491(10) . ?
C22 C23 1.328(9) . ?
C24 C29 1.389(8) . ?
C24 C25 1.392(8) . ?
C25 C26 1.396(9) . ?
C25 C210 1.503(8) . ?
C26 C27 1.370(9) . ?
C27 C28 1.378(9) . ?
C27 C211 1.510(9) . ?
C28 C29 1.381(9) . ?
C29 C212 1.488(9) . ?
C32 C33 1.334(8) . ?
C34 C39 1.378(8) . ?
C34 C35 1.396(8) . ?
C35 C36 1.389(8) . ?
C35 C310 1.495(8) . ?
C36 C37 1.370(9) . ?
C37 C38 1.381(10) . ?
C37 C311 1.516(9) . ?
C38 C39 1.391(9) . ?
C39 C312 1.506(9) . ?
C42 C43 1.333(8) . ?
C44 C49 1.377(8) . ?
C44 C45 1.384(8) . ?
C45 C46 1.392(8) . ?
C45 C410 1.490(9) . ?
C46 C47 1.371(10) . ?
C47 C48 1.371(10) . ?
C47 C411 1.511(9) . ?
C48 C49 1.382(9) . ?
C49 C412 1.511(9) . ?
C52 C53 1.321(9) . ?
C54 C55 1.379(8) . ?
C54 C59 1.388(8) . ?
C55 C56 1.385(9) . ?
C55 C510 1.497(9) . ?
C56 C57 1.380(10) . ?
C57 C58 1.364(10) . ?
C57 C511 1.504(10) . ?
C58 C59 1.388(10) . ?
C59 C512 1.506(9) . ?
C62 C63 1.326(8) . ?
C64 C69 1.384(8) . ?
C64 C65 1.394(7) . ?
C65 C66 1.386(8) . ?
C65 C610 1.501(8) . ?
C66 C67 1.383(8) . ?
C67 C68 1.374(8) . ?
C67 C611 1.502(8) . ?
C68 C69 1.393(8) . ?
C69 C612 1.504(8) . ?
C71 C72 1.448(11) . ?
C72 N71 1.135(9) . ?
N81 C81 1.136(15) . ?
C81 C82 1.469(14) . ?
N81B C81B 1.162(19) . ?
C81B C82B 1.465(19) . ?

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
Se11 Ga1 Se22 85.10(2) . . ?
Se11 Ga1 Se23 84.16(2) . . ?
Se22 Ga1 Se23 96.09(2) . . ?
Se11 Ga1 Se21 179.22(3) . . ?
Se22 Ga1 Se21 95.61(2) . . ?
Se23 Ga1 Se21 96.08(3) . . ?
Se11 Ga1 Se12 94.56(2) . . ?
Se22 Ga1 Se12 178.41(3) . . ?
Se23 Ga1 Se12 85.42(2) . . ?
Se21 Ga1 Se12 84.72(2) . . ?
Se11 Ga1 Se13 95.39(3) . . ?
Se22 Ga1 Se13 85.28(2) . . ?
Se23 Ga1 Se13 178.51(3) . . ?
Se21 Ga1 Se13 84.35(2) . . ?
Se12 Ga1 Se13 93.21(2) . . ?
Cl1 Ga2 Cl2 108.65(9) . . ?
Cl1 Ga2 Cl3 108.11(8) . . ?
Cl2 Ga2 Cl3 110.66(9) . . ?
Cl1 Ga2 Cl4 110.56(9) . . ?
Cl2 Ga2 Cl4 108.85(9) . . ?
Cl3 Ga2 Cl4 109.99(9) . . ?
C11 Se11 Ga1 104.52(16) . . ?
C21 Se12 Ga1 105.51(15) . . ?
C31 Se13 Ga1 103.90(16) . . ?
C41 Se21 Ga1 104.17(15) . . ?
C51 Se22 Ga1 104.39(15) . . ?
C61 Se23 Ga1 104.02(15) . . ?
N21 B1 N11 112.9(5) . . ?
N21 B1 N31 113.4(5) . . ?
N11 B1 N31 113.1(5) . . ?
N51 B2 N61 113.9(4) . . ?
N51 B2 N41 113.4(5) . . ?
N61 B2 N41 112.5(4) . . ?
C11 N11 C12 107.9(5) . . ?
C11 N11 B1 132.9(4) . . ?
C12 N11 B1 119.1(5) . . ?
C11 N12 C13 108.7(5) . . ?
C11 N12 C14 126.3(5) . . ?
C13 N12 C14 125.0(5) . . ?
C21 N21 C22 108.0(5) . . ?
C21 N21 B1 132.9(5) . . ?
C22 N21 B1 119.0(5) . . ?
C21 N22 C23 108.4(5) . . ?
C21 N22 C24 128.8(5) . . ?
C23 N22 C24 122.6(5) . . ?
C31 N31 C32 108.7(5) . . ?
C31 N31 B1 131.7(5) . . ?
C32 N31 B1 119.7(5) . . ?
C31 N32 C33 109.8(5) . . ?
C31 N32 C34 126.4(5) . . ?
C33 N32 C34 123.9(5) . . ?
C41 N41 C42 108.1(4) . . ?
C41 N41 B2 132.8(4) . . ?
C42 N41 B2 119.1(4) . . ?
C41 N42 C43 108.7(4) . . ?
C41 N42 C44 126.5(4) . . ?
C43 N42 C44 124.5(4) . . ?
C51 N51 C52 107.9(5) . . ?
C51 N51 B2 132.6(4) . . ?
C52 N51 B2 119.3(5) . . ?
C51 N52 C53 108.9(5) . . ?
C51 N52 C54 127.9(5) . . ?
C53 N52 C54 123.1(5) . . ?
C61 N61 C62 107.8(5) . . ?
C61 N61 B2 132.7(5) . . ?
C62 N61 B2 119.4(5) . . ?
C61 N62 C63 108.9(5) . . ?
C61 N62 C64 126.7(5) . . ?
C63 N62 C64 124.4(5) . . ?
N11 C11 N12 107.4(4) . . ?
N11 C11 Se11 128.1(4) . . ?
N12 C11 Se11 124.4(4) . . ?
C13 C12 N11 108.3(5) . . ?
C12 C13 N12 107.6(5) . . ?
C19 C14 C15 123.2(6) . . ?
C19 C14 N12 118.6(6) . . ?
C15 C14 N12 118.2(6) . . ?
C14 C15 C16 116.5(7) . . ?
C14 C15 C110 121.6(6) . . ?
C16 C15 C110 122.0(7) . . ?
C17 C16 C15 121.5(8) . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 C111 119.4(10) . . ?
C18 C17 C111 120.6(10) . . ?
C17 C18 C19 121.3(8) . . ?
C14 C19 C18 117.6(7) . . ?
C14 C19 C112 121.8(7) . . ?
C18 C19 C112 120.6(7) . . ?
N21 C21 N22 107.9(5) . . ?
N21 C21 Se12 129.9(4) . . ?
N22 C21 Se12 122.1(4) . . ?
C23 C22 N21 108.2(6) . . ?
C22 C23 N22 107.5(5) . . ?
C29 C24 C25 122.7(6) . . ?
C29 C24 N22 119.0(5) . . ?
C25 C24 N22 118.2(5) . . ?
C24 C25 C26 116.5(6) . . ?
C24 C25 C210 122.0(6) . . ?
C26 C25 C210 121.6(6) . . ?
C27 C26 C25 122.3(6) . . ?
C26 C27 C28 119.0(6) . . ?
C26 C27 C211 121.5(7) . . ?
C28 C27 C211 119.4(7) . . ?
C27 C28 C29 121.6(6) . . ?
C28 C29 C24 117.8(6) . . ?
C28 C29 C212 120.5(6) . . ?
C24 C29 C212 121.7(6) . . ?
N31 C31 N32 106.1(5) . . ?
N31 C31 Se13 129.6(4) . . ?
N32 C31 Se13 124.2(4) . . ?
C33 C32 N31 108.3(5) . . ?
C32 C33 N32 107.1(5) . . ?
C39 C34 C35 122.8(5) . . ?
C39 C34 N32 118.3(5) . . ?
C35 C34 N32 118.7(5) . . ?
C36 C35 C34 117.1(5) . . ?
C36 C35 C310 120.8(5) . . ?
C34 C35 C310 122.0(5) . . ?
C37 C36 C35 122.1(6) . . ?
C36 C37 C38 118.6(6) . . ?
C36 C37 C311 121.2(7) . . ?
C38 C37 C311 120.2(7) . . ?
C37 C38 C39 122.3(6) . . ?
C34 C39 C38 117.0(6) . . ?
C34 C39 C312 122.6(6) . . ?
C38 C39 C312 120.4(6) . . ?
N41 C41 N42 107.7(4) . . ?
N41 C41 Se21 128.9(4) . . ?
N42 C41 Se21 123.4(4) . . ?
C43 C42 N41 108.3(5) . . ?
C42 C43 N42 107.2(5) . . ?
C49 C44 C45 122.8(5) . . ?
C49 C44 N42 119.2(5) . . ?
C45 C44 N42 118.0(5) . . ?
C44 C45 C46 116.7(6) . . ?
C44 C45 C410 121.4(6) . . ?
C46 C45 C410 121.9(6) . . ?
C47 C46 C45 122.3(7) . . ?
C46 C47 C48 118.5(6) . . ?
C46 C47 C411 120.3(8) . . ?
C48 C47 C411 121.2(8) . . ?
C47 C48 C49 122.0(7) . . ?
C44 C49 C48 117.6(6) . . ?
C44 C49 C412 121.9(6) . . ?
C48 C49 C412 120.5(6) . . ?
N51 C51 N52 107.3(5) . . ?
N51 C51 Se22 129.0(4) . . ?
N52 C51 Se22 123.7(4) . . ?
C53 C52 N51 108.7(6) . . ?
C52 C53 N52 107.1(5) . . ?
C55 C54 C59 122.0(6) . . ?
C55 C54 N52 118.9(5) . . ?
C59 C54 N52 119.0(5) . . ?
C54 C55 C56 117.4(6) . . ?
C54 C55 C510 121.8(6) . . ?
C56 C55 C510 120.8(6) . . ?
C57 C56 C55 122.9(7) . . ?
C58 C57 C56 117.3(7) . . ?
C58 C57 C511 121.4(8) . . ?
C56 C57 C511 121.3(8) . . ?
C57 C58 C59 122.9(7) . . ?
C54 C59 C58 117.4(6) . . ?
C54 C59 C512 121.5(6) . . ?
C58 C59 C512 121.1(6) . . ?
N61 C61 N62 107.0(5) . . ?
N61 C61 Se23 128.6(4) . . ?
N62 C61 Se23 124.3(4) . . ?
C63 C62 N61 108.6(5) . . ?
C62 C63 N62 107.7(5) . . ?
C69 C64 C65 122.7(5) . . ?
C69 C64 N62 118.9(5) . . ?
C65 C64 N62 118.3(5) . . ?
C66 C65 C64 117.1(5) . . ?
C66 C65 C610 120.6(5) . . ?
C64 C65 C610 122.2(5) . . ?
C67 C66 C65 122.0(5) . . ?
C68 C67 C66 118.8(5) . . ?
C68 C67 C611 121.3(6) . . ?
C66 C67 C611 119.9(6) . . ?
C67 C68 C69 121.9(6) . . ?
C64 C69 C68 117.4(5) . . ?
C64 C69 C612 121.2(5) . . ?
C68 C69 C612 121.4(5) . . ?
N71 C72 C71 178.9(8) . . ?
N81 C81 C82 172(3) . . ?
N81B C81B C82B 162(8) . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.932
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.121

# Attachment 'IN3.CIF'

data_in3
_database_code_depnum_ccdc_archive 'CCDC 610254'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H86 B2 Cl4 In2 N14 Se6'
_chemical_formula_weight         2062.41

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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 '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)/c

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

_cell_length_a                   16.4638(10)
_cell_length_b                   22.3689(14)
_cell_length_c                   24.8616(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9650(10)
_cell_angle_gamma                90.00
_cell_volume                     8658.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4080
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_T_max  0.7385
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            59344
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.32
_reflns_number_total             19968
_reflns_number_gt                10100
_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 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^)+(0.0080P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19968
_refine_ls_number_parameters     976
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_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 0.74955(2) 0.615878(14) 0.246095(13) 0.03212(8) Uani 1 1 d . . .
In2 In -0.30034(2) 0.186600(16) 0.064521(15) 0.05134(11) Uani 1 1 d . . .
Se11 Se 0.73228(3) 0.68844(2) 0.155388(19) 0.03814(12) Uani 1 1 d . . .
Se12 Se 0.58422(3) 0.63497(2) 0.244101(19) 0.03688(12) Uani 1 1 d . . .
Se13 Se 0.70244(3) 0.51460(2) 0.180761(18) 0.03613(12) Uani 1 1 d . . .
Se21 Se 0.76503(3) 0.543324(19) 0.337242(19) 0.03515(12) Uani 1 1 d . . .
Se22 Se 0.91223(3) 0.59485(2) 0.246043(19) 0.03799(13) Uani 1 1 d . . .
Se23 Se 0.79204(3) 0.717896(19) 0.309447(19) 0.03690(12) Uani 1 1 d . . .
Cl1 Cl -0.21897(8) 0.10003(6) 0.09371(6) 0.0763(4) Uani 1 1 d . . .
Cl2 Cl -0.29615(9) 0.24103(7) 0.14541(6) 0.0822(5) Uani 1 1 d . . .
Cl3 Cl -0.43995(9) 0.15542(7) 0.01390(6) 0.0901(5) Uani 1 1 d . . .
Cl4 Cl -0.24612(9) 0.24658(7) 0.00602(6) 0.0806(5) Uani 1 1 d . . .
B1 B 0.5342(3) 0.6097(3) 0.0931(2) 0.0391(14) Uani 1 1 d . . .
H1 H 0.481(2) 0.6102(13) 0.0528(13) 0.021(9) Uiso 1 1 d . . .
B2 B 0.9646(3) 0.6249(3) 0.3954(2) 0.0416(15) Uani 1 1 d . . .
H2 H 1.016(2) 0.6253(13) 0.4343(13) 0.021(10) Uiso 1 1 d . . .
N11 N 0.5466(2) 0.67626(17) 0.10967(14) 0.0390(10) Uani 1 1 d . . .
N12 N 0.5887(2) 0.76593(17) 0.14018(15) 0.0403(10) Uani 1 1 d . . .
N21 N 0.5071(2) 0.57158(16) 0.13680(15) 0.0364(9) Uani 1 1 d . . .
N22 N 0.4782(2) 0.53266(16) 0.20904(16) 0.0392(10) Uani 1 1 d . . .
N31 N 0.6105(2) 0.58233(15) 0.07831(15) 0.0358(9) Uani 1 1 d . . .
N32 N 0.7234(2) 0.53445(16) 0.07253(15) 0.0395(10) Uani 1 1 d . . .
N41 N 0.9515(2) 0.55706(15) 0.38112(14) 0.0342(9) Uani 1 1 d . . .
N42 N 0.9085(2) 0.46498(16) 0.35971(15) 0.0384(10) Uani 1 1 d . . .
N51 N 0.9897(2) 0.66150(15) 0.35095(16) 0.0351(9) Uani 1 1 d . . .
N52 N 1.0172(2) 0.69891(16) 0.27794(17) 0.0411(10) Uani 1 1 d . . .
N61 N 0.8874(2) 0.65176(15) 0.41093(15) 0.0348(9) Uani 1 1 d . . .
N62 N 0.7768(2) 0.70007(15) 0.41926(16) 0.0384(10) Uani 1 1 d . . .
C11 C 0.6173(3) 0.7101(2) 0.13479(17) 0.0327(11) Uani 1 1 d . . .
C12 C 0.4744(3) 0.7119(2) 0.10031(19) 0.0493(14) Uani 1 1 d . . .
H12A H 0.4171 0.6995 0.0837 0.059 Uiso 1 1 calc R . .
C13 C 0.5000(3) 0.7669(2) 0.1188(2) 0.0511(14) Uani 1 1 d . . .
H13A H 0.4645 0.8002 0.1176 0.061 Uiso 1 1 calc R . .
C14 C 0.6418(3) 0.8168(2) 0.1638(2) 0.0431(12) Uani 1 1 d . . .
C15 C 0.6872(3) 0.8451(2) 0.1326(2) 0.0505(14) Uani 1 1 d . . .
C16 C 0.7385(3) 0.8932(2) 0.1573(3) 0.0642(16) Uani 1 1 d . . .
H16A H 0.7695 0.9127 0.1367 0.077 Uiso 1 1 calc R . .
C17 C 0.7459(4) 0.9138(3) 0.2108(3) 0.0752(19) Uani 1 1 d . . .
C18 C 0.6982(4) 0.8853(3) 0.2398(3) 0.0751(18) Uani 1 1 d . . .
H18A H 0.7016 0.8994 0.2760 0.090 Uiso 1 1 calc R . .
C19 C 0.6460(3) 0.8373(2) 0.2177(2) 0.0564(15) Uani 1 1 d . . .
C110 C 0.6791(3) 0.8242(2) 0.0732(2) 0.0622(15) Uani 1 1 d . . .
H11A H 0.6403 0.7903 0.0632 0.093 Uiso 1 1 calc R . .
H11B H 0.7351 0.8124 0.0719 0.093 Uiso 1 1 calc R . .
H11C H 0.6566 0.8565 0.0464 0.093 Uiso 1 1 calc R . .
C111 C 0.8045(4) 0.9666(2) 0.2361(3) 0.117(2) Uani 1 1 d . . .
H11D H 0.8324 0.9801 0.2094 0.175 Uiso 1 1 calc R . .
H11E H 0.8478 0.9544 0.2713 0.175 Uiso 1 1 calc R . .
H11F H 0.7707 0.9990 0.2438 0.175 Uiso 1 1 calc R . .
C112 C 0.5940(3) 0.8080(2) 0.2502(2) 0.0756(18) Uani 1 1 d . . .
H11G H 0.6047 0.8281 0.2864 0.113 Uiso 1 1 calc R . .
H11H H 0.6103 0.7663 0.2567 0.113 Uiso 1 1 calc R . .
H11I H 0.5334 0.8108 0.2284 0.113 Uiso 1 1 calc R . .
C21 C 0.5216(2) 0.57754(19) 0.19323(19) 0.0339(11) Uani 1 1 d . . .
C22 C 0.4548(3) 0.5223(2) 0.1181(2) 0.0482(14) Uani 1 1 d . . .
H22A H 0.4353 0.5080 0.0805 0.058 Uiso 1 1 calc R . .
C23 C 0.4366(3) 0.4984(2) 0.1618(2) 0.0548(15) Uani 1 1 d . . .
H23A H 0.4021 0.4646 0.1607 0.066 Uiso 1 1 calc R . .
C24 C 0.4697(3) 0.5226(2) 0.26414(19) 0.0393(12) Uani 1 1 d . . .
C25 C 0.5143(3) 0.4753(2) 0.2963(2) 0.0434(12) Uani 1 1 d . . .
C26 C 0.5000(3) 0.4644(2) 0.3478(2) 0.0501(13) Uani 1 1 d . . .
H26A H 0.5289 0.4324 0.3706 0.060 Uiso 1 1 calc R . .
C27 C 0.4450(3) 0.4990(2) 0.3667(2) 0.0521(14) Uani 1 1 d . . .
C28 C 0.4034(3) 0.5459(2) 0.3325(2) 0.0561(15) Uani 1 1 d . . .
H28A H 0.3664 0.5702 0.3449 0.067 Uiso 1 1 calc R . .
C29 C 0.4141(3) 0.5585(2) 0.2807(2) 0.0434(13) Uani 1 1 d . . .
C210 C 0.5748(3) 0.43610(18) 0.27793(19) 0.0537(14) Uani 1 1 d . . .
H21A H 0.5773 0.4497 0.2415 0.081 Uiso 1 1 calc R . .
H21B H 0.5544 0.3951 0.2745 0.081 Uiso 1 1 calc R . .
H21C H 0.6317 0.4381 0.3060 0.081 Uiso 1 1 calc R . .
C211 C 0.4313(3) 0.4871(2) 0.42284(19) 0.0736(17) Uani 1 1 d . . .
H21D H 0.4645 0.4524 0.4407 0.110 Uiso 1 1 calc R . .
H21E H 0.3708 0.4797 0.4165 0.110 Uiso 1 1 calc R . .
H21F H 0.4497 0.5217 0.4474 0.110 Uiso 1 1 calc R . .
C212 C 0.3656(3) 0.6087(2) 0.2450(2) 0.0683(17) Uani 1 1 d . . .
H21G H 0.3800 0.6111 0.2102 0.102 Uiso 1 1 calc R . .
H21H H 0.3809 0.6460 0.2658 0.102 Uiso 1 1 calc R . .
H21I H 0.3044 0.6018 0.2358 0.102 Uiso 1 1 calc R . .
C31 C 0.6761(3) 0.54582(18) 0.10782(18) 0.0340(11) Uani 1 1 d . . .
C32 C 0.6189(3) 0.5940(2) 0.02599(19) 0.0510(14) Uani 1 1 d . . .
H32A H 0.5823 0.6184 -0.0024 0.061 Uiso 1 1 calc R . .
C33 C 0.6879(3) 0.5649(2) 0.0223(2) 0.0495(14) Uani 1 1 d . . .
H33A H 0.7083 0.5653 -0.0089 0.059 Uiso 1 1 calc R . .
C34 C 0.7987(3) 0.4969(2) 0.08539(18) 0.0384(12) Uani 1 1 d . . .
C35 C 0.7878(3) 0.4352(2) 0.08453(19) 0.0456(13) Uani 1 1 d . . .
C36 C 0.8610(3) 0.3995(2) 0.0960(2) 0.0545(14) Uani 1 1 d . . .
H36A H 0.8550 0.3577 0.0956 0.065 Uiso 1 1 calc R . .
C37 C 0.9413(4) 0.4237(3) 0.1077(2) 0.0624(16) Uani 1 1 d . . .
C38 C 0.9477(3) 0.4854(3) 0.1067(2) 0.0626(16) Uani 1 1 d . . .
H38A H 1.0025 0.5025 0.1144 0.075 Uiso 1 1 calc R . .
C39 C 0.8777(3) 0.5231(2) 0.09493(19) 0.0462(13) Uani 1 1 d . . .
C310 C 0.7006(3) 0.4059(2) 0.0714(2) 0.0609(15) Uani 1 1 d . . .
H31A H 0.6566 0.4365 0.0640 0.091 Uiso 1 1 calc R . .
H31B H 0.6995 0.3818 0.1036 0.091 Uiso 1 1 calc R . .
H31C H 0.6899 0.3806 0.0381 0.091 Uiso 1 1 calc R . .
C311 C 1.0202(3) 0.3848(2) 0.1189(3) 0.113(2) Uani 1 1 d . . .
H31D H 1.0706 0.4100 0.1260 0.170 Uiso 1 1 calc R . .
H31E H 1.0143 0.3598 0.0859 0.170 Uiso 1 1 calc R . .
H31F H 1.0263 0.3598 0.1518 0.170 Uiso 1 1 calc R . .
C312 C 0.8882(3) 0.5901(2) 0.0917(2) 0.0626(15) Uani 1 1 d . . .
H31G H 0.8326 0.6092 0.0834 0.094 Uiso 1 1 calc R . .
H31H H 0.9122 0.5993 0.0618 0.094 Uiso 1 1 calc R . .
H31I H 0.9265 0.6046 0.1278 0.094 Uiso 1 1 calc R . .
C41 C 0.8810(3) 0.5220(2) 0.35991(17) 0.0341(11) Uani 1 1 d . . .
C42 C 1.0236(3) 0.5209(2) 0.39304(19) 0.0470(13) Uani 1 1 d . . .
H42A H 1.0810 0.5339 0.4073 0.056 Uiso 1 1 calc R . .
C43 C 0.9975(3) 0.4640(2) 0.3806(2) 0.0487(14) Uani 1 1 d . . .
H43A H 1.0329 0.4301 0.3852 0.058 Uiso 1 1 calc R . .
C44 C 0.8554(3) 0.4127(2) 0.3452(2) 0.0374(12) Uani 1 1 d . . .
C45 C 0.8232(3) 0.3898(2) 0.3863(2) 0.0448(13) Uani 1 1 d . . .
C46 C 0.7702(3) 0.3394(2) 0.3706(2) 0.0559(15) Uani 1 1 d . . .
H46A H 0.7466 0.3230 0.3970 0.067 Uiso 1 1 calc R . .
C47 C 0.7511(3) 0.3130(2) 0.3177(3) 0.0586(15) Uani 1 1 d . . .
C48 C 0.7870(3) 0.3371(2) 0.2797(2) 0.0583(15) Uani 1 1 d . . .
H48A H 0.7748 0.3193 0.2437 0.070 Uiso 1 1 calc R . .
C49 C 0.8408(3) 0.3869(2) 0.2926(2) 0.0444(13) Uani 1 1 d . . .
C410 C 0.8462(3) 0.4170(2) 0.44430(18) 0.0643(15) Uani 1 1 d . . .
H41A H 0.8832 0.4513 0.4465 0.097 Uiso 1 1 calc R . .
H41B H 0.8761 0.3876 0.4726 0.097 Uiso 1 1 calc R . .
H41C H 0.7943 0.4296 0.4515 0.097 Uiso 1 1 calc R . .
C411 C 0.6933(3) 0.2591(2) 0.3033(2) 0.101(2) Uani 1 1 d . . .
H41D H 0.6868 0.2460 0.2649 0.151 Uiso 1 1 calc R . .
H41E H 0.6375 0.2694 0.3059 0.151 Uiso 1 1 calc R . .
H41F H 0.7184 0.2271 0.3298 0.151 Uiso 1 1 calc R . .
C412 C 0.8812(3) 0.4099(2) 0.25049(19) 0.0608(15) Uani 1 1 d . . .
H41G H 0.9166 0.4444 0.2663 0.091 Uiso 1 1 calc R . .
H41H H 0.8365 0.4214 0.2157 0.091 Uiso 1 1 calc R . .
H41I H 0.9164 0.3788 0.2422 0.091 Uiso 1 1 calc R . .
C51 C 0.9748(3) 0.65435(19) 0.2949(2) 0.0347(11) Uani 1 1 d . . .
C52 C 1.0413(3) 0.7114(2) 0.3692(2) 0.0446(13) Uani 1 1 d . . .
H52A H 1.0613 0.7265 0.4065 0.054 Uiso 1 1 calc R . .
C53 C 1.0571(3) 0.7339(2) 0.3240(2) 0.0501(14) Uani 1 1 d . . .
H53A H 1.0902 0.7681 0.3238 0.060 Uiso 1 1 calc R . .
C54 C 1.0220(3) 0.7085(2) 0.2213(2) 0.0418(13) Uani 1 1 d . . .
C55 C 1.0769(3) 0.6728(2) 0.2034(2) 0.0461(13) Uani 1 1 d . . .
C56 C 1.0829(3) 0.6845(2) 0.1501(2) 0.0585(15) Uani 1 1 d . . .
H56A H 1.1196 0.6608 0.1370 0.070 Uiso 1 1 calc R . .
C57 C 1.0364(4) 0.7303(3) 0.1149(2) 0.0628(16) Uani 1 1 d . . .
C58 C 0.9840(3) 0.7645(2) 0.1356(2) 0.0642(16) Uani 1 1 d . . .
H58A H 0.9526 0.7955 0.1127 0.077 Uiso 1 1 calc R . .
C59 C 0.9748(3) 0.7556(2) 0.1888(2) 0.0472(13) Uani 1 1 d . . .
C510 C 1.1284(3) 0.6230(2) 0.2390(2) 0.0641(16) Uani 1 1 d . . .
H51A H 1.1171 0.6211 0.2749 0.096 Uiso 1 1 calc R . .
H51B H 1.1890 0.6302 0.2461 0.096 Uiso 1 1 calc R . .
H51C H 1.1122 0.5853 0.2189 0.096 Uiso 1 1 calc R . .
C511 C 1.0434(4) 0.7416(3) 0.0567(2) 0.105(2) Uani 1 1 d . . .
H51D H 1.0073 0.7753 0.0392 0.157 Uiso 1 1 calc R . .
H51E H 1.0247 0.7064 0.0332 0.157 Uiso 1 1 calc R . .
H51F H 1.1026 0.7505 0.0603 0.157 Uiso 1 1 calc R . .
C512 C 0.9189(3) 0.7959(2) 0.2102(2) 0.0685(16) Uani 1 1 d . . .
H51G H 0.8920 0.8255 0.1814 0.103 Uiso 1 1 calc R . .
H51H H 0.9537 0.8159 0.2446 0.103 Uiso 1 1 calc R . .
H51I H 0.8749 0.7723 0.2184 0.103 Uiso 1 1 calc R . .
C61 C 0.8216(3) 0.68815(19) 0.38321(18) 0.0351(11) Uani 1 1 d . . .
C62 C 0.8816(3) 0.6404(2) 0.46402(19) 0.0469(13) Uani 1 1 d . . .
H62A H 0.9189 0.6157 0.4918 0.056 Uiso 1 1 calc R . .
C63 C 0.8150(3) 0.6699(2) 0.4696(2) 0.0541(14) Uani 1 1 d . . .
H63A H 0.7971 0.6703 0.5018 0.065 Uiso 1 1 calc R . .
C64 C 0.7027(3) 0.7376(2) 0.40866(17) 0.0362(12) Uani 1 1 d . . .
C65 C 0.6225(3) 0.7108(2) 0.39884(19) 0.0427(13) Uani 1 1 d . . .
C66 C 0.5520(3) 0.7477(2) 0.38912(18) 0.0467(13) Uani 1 1 d . . .
H66A H 0.4974 0.7304 0.3814 0.056 Uiso 1 1 calc R . .
C67 C 0.5589(3) 0.8092(2) 0.39030(18) 0.0461(13) Uani 1 1 d . . .
C68 C 0.6408(3) 0.8341(2) 0.40181(17) 0.0439(13) Uani 1 1 d . . .
H68A H 0.6471 0.8759 0.4036 0.053 Uiso 1 1 calc R . .
C69 C 0.7126(3) 0.7985(2) 0.41064(18) 0.0408(12) Uani 1 1 d . . .
C610 C 0.6115(3) 0.6440(2) 0.40027(19) 0.0555(14) Uani 1 1 d . . .
H61A H 0.6667 0.6247 0.4075 0.083 Uiso 1 1 calc R . .
H61B H 0.5724 0.6306 0.3640 0.083 Uiso 1 1 calc R . .
H61C H 0.5881 0.6338 0.4302 0.083 Uiso 1 1 calc R . .
C611 C 0.4806(3) 0.8484(2) 0.3784(2) 0.0676(16) Uani 1 1 d . . .
H61D H 0.4299 0.8235 0.3711 0.101 Uiso 1 1 calc R . .
H61E H 0.4754 0.8732 0.3455 0.101 Uiso 1 1 calc R . .
H61F H 0.4862 0.8737 0.4111 0.101 Uiso 1 1 calc R . .
C612 C 0.8005(3) 0.82754(19) 0.4236(2) 0.0626(16) Uani 1 1 d . . .
H61G H 0.8438 0.7967 0.4286 0.094 Uiso 1 1 calc R . .
H61H H 0.8131 0.8510 0.4582 0.094 Uiso 1 1 calc R . .
H61I H 0.8006 0.8534 0.3923 0.094 Uiso 1 1 calc R . .
N71 N 0.1995(3) 0.4491(2) 0.4592(2) 0.0760(16) Uani 1 1 d . . .
C71 C 0.3300(3) 0.5017(3) 0.5333(2) 0.090(2) Uani 1 1 d . . .
H71A H 0.3214 0.5015 0.5701 0.135 Uiso 1 1 calc R . .
H71B H 0.3344 0.5427 0.5218 0.135 Uiso 1 1 calc R . .
H71C H 0.3825 0.4804 0.5360 0.135 Uiso 1 1 calc R . .
C72 C 0.2561(4) 0.4720(3) 0.4907(3) 0.0613(18) Uani 1 1 d . . .
N81 N 0.193(2) 0.4967(11) 0.0890(13) 0.216(12) Uani 0.657(14) 1 d PD A 1
C81 C 0.2137(11) 0.5408(7) 0.0765(7) 0.111(5) Uani 0.657(14) 1 d PD A 1
C82 C 0.2350(10) 0.6023(5) 0.0642(4) 0.137(7) Uani 0.657(14) 1 d PD A 1
H82A H 0.2414 0.6274 0.0972 0.206 Uiso 0.657(14) 1 calc PR A 1
H82B H 0.1893 0.6179 0.0319 0.206 Uiso 0.657(14) 1 calc PR A 1
H82C H 0.2883 0.6020 0.0556 0.206 Uiso 0.657(14) 1 calc PR A 1
N81B N 0.093(4) 0.568(2) 0.0390(18) 0.42(5) Uani 0.343(14) 1 d PD A 2
C81B C 0.149(4) 0.536(3) 0.0517(15) 0.31(5) Uani 0.343(14) 1 d PD A 2
C82B C 0.2226(17) 0.4964(12) 0.0754(14) 0.072(8) Uani 0.343(14) 1 d PD A 2
H82D H 0.2730 0.5139 0.0695 0.108 Uiso 0.343(14) 1 calc PR A 2
H82E H 0.2109 0.4578 0.0567 0.108 Uiso 0.343(14) 1 calc PR A 2
H82F H 0.2329 0.4913 0.1158 0.108 Uiso 0.343(14) 1 calc PR A 2

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 0.02735(17) 0.03483(19) 0.03328(19) 0.00072(15) 0.00862(15) 0.00049(14)
In2 0.0474(2) 0.0545(3) 0.0520(2) -0.0060(2) 0.0160(2) 0.00484(19)
Se11 0.0343(3) 0.0392(3) 0.0429(3) 0.0065(2) 0.0152(2) 0.0033(2)
Se12 0.0296(3) 0.0430(3) 0.0389(3) -0.0013(2) 0.0124(2) -0.0003(2)
Se13 0.0379(3) 0.0372(3) 0.0334(3) 0.0003(2) 0.0118(2) 0.0016(2)
Se21 0.0280(3) 0.0375(3) 0.0389(3) 0.0046(2) 0.0094(2) 0.0002(2)
Se22 0.0297(3) 0.0392(3) 0.0470(3) -0.0038(2) 0.0152(2) -0.0016(2)
Se23 0.0362(3) 0.0348(3) 0.0408(3) -0.0007(2) 0.0140(2) 0.0019(2)
Cl1 0.0616(10) 0.0595(10) 0.1022(12) -0.0106(9) 0.0189(9) 0.0157(7)
Cl2 0.0776(11) 0.0968(12) 0.0733(11) -0.0301(9) 0.0263(9) 0.0153(9)
Cl3 0.0584(10) 0.1095(14) 0.0841(12) 0.0099(10) -0.0023(9) -0.0119(9)
Cl4 0.0855(11) 0.0865(12) 0.0777(11) 0.0098(9) 0.0375(9) -0.0024(9)
B1 0.029(3) 0.053(4) 0.029(3) -0.001(3) 0.001(3) 0.003(3)
B2 0.028(3) 0.045(4) 0.042(4) -0.005(3) -0.003(3) 0.000(3)
N11 0.029(2) 0.047(3) 0.039(2) 0.011(2) 0.008(2) 0.010(2)
N12 0.039(3) 0.038(3) 0.047(3) 0.009(2) 0.018(2) 0.008(2)
N21 0.028(2) 0.044(3) 0.034(2) 0.001(2) 0.0053(19) 0.0020(18)
N22 0.033(2) 0.041(3) 0.043(3) 0.001(2) 0.011(2) -0.0054(19)
N31 0.034(2) 0.044(3) 0.029(2) 0.0018(19) 0.0089(19) -0.0010(19)
N32 0.039(3) 0.046(3) 0.034(3) -0.001(2) 0.013(2) -0.001(2)
N41 0.027(2) 0.032(3) 0.040(2) 0.0001(19) 0.0064(19) 0.0054(18)
N42 0.033(2) 0.031(3) 0.050(3) 0.002(2) 0.012(2) 0.005(2)
N51 0.026(2) 0.036(3) 0.042(3) -0.002(2) 0.009(2) -0.0039(18)
N52 0.028(2) 0.038(3) 0.057(3) -0.005(2) 0.013(2) -0.0047(19)
N61 0.032(2) 0.034(2) 0.036(2) -0.0020(19) 0.008(2) -0.0031(18)
N62 0.035(2) 0.041(3) 0.040(3) -0.003(2) 0.013(2) 0.0010(19)
C11 0.036(3) 0.034(3) 0.031(3) 0.008(2) 0.016(2) 0.007(2)
C12 0.041(3) 0.046(4) 0.059(4) 0.007(3) 0.014(3) 0.010(3)
C13 0.045(4) 0.054(4) 0.059(4) 0.016(3) 0.024(3) 0.022(3)
C14 0.042(3) 0.035(3) 0.049(4) 0.005(3) 0.011(3) 0.013(3)
C15 0.050(4) 0.042(4) 0.057(4) 0.014(3) 0.013(3) 0.008(3)
C16 0.051(4) 0.037(4) 0.095(5) 0.018(3) 0.011(4) 0.005(3)
C17 0.071(5) 0.042(4) 0.090(5) -0.005(4) -0.005(4) 0.015(3)
C18 0.084(5) 0.055(5) 0.070(5) -0.010(4) 0.003(4) 0.031(4)
C19 0.065(4) 0.042(4) 0.061(4) 0.005(3) 0.019(3) 0.026(3)
C110 0.066(4) 0.060(4) 0.068(4) 0.018(3) 0.033(3) 0.003(3)
C111 0.105(6) 0.058(5) 0.140(6) -0.026(4) -0.025(5) -0.008(4)
C112 0.085(4) 0.089(5) 0.060(4) 0.002(3) 0.034(4) 0.043(4)
C21 0.025(3) 0.036(3) 0.043(3) -0.005(2) 0.015(2) 0.003(2)
C22 0.052(4) 0.046(4) 0.041(3) -0.006(3) 0.008(3) -0.013(3)
C23 0.052(4) 0.055(4) 0.055(4) -0.012(3) 0.015(3) -0.022(3)
C24 0.038(3) 0.044(3) 0.037(3) -0.002(3) 0.014(3) -0.010(2)
C25 0.042(3) 0.039(3) 0.050(3) -0.003(3) 0.015(3) -0.009(3)
C26 0.054(4) 0.040(3) 0.051(4) 0.005(3) 0.010(3) -0.013(3)
C27 0.054(4) 0.062(4) 0.039(3) -0.007(3) 0.012(3) -0.026(3)
C28 0.048(3) 0.068(4) 0.059(4) -0.009(3) 0.027(3) -0.013(3)
C29 0.032(3) 0.050(4) 0.049(3) 0.004(3) 0.014(3) -0.009(2)
C210 0.052(3) 0.039(3) 0.069(4) 0.000(3) 0.019(3) 0.000(3)
C211 0.081(4) 0.092(5) 0.049(4) 0.005(3) 0.024(3) -0.027(3)
C212 0.044(3) 0.088(5) 0.084(4) 0.014(4) 0.036(3) 0.019(3)
C31 0.034(3) 0.034(3) 0.034(3) -0.005(2) 0.012(2) -0.006(2)
C32 0.053(4) 0.068(4) 0.029(3) 0.007(3) 0.009(3) -0.002(3)
C33 0.052(4) 0.065(4) 0.038(3) 0.003(3) 0.023(3) -0.003(3)
C34 0.038(3) 0.042(3) 0.038(3) -0.004(2) 0.017(3) 0.002(3)
C35 0.050(4) 0.048(4) 0.044(3) -0.002(3) 0.023(3) -0.005(3)
C36 0.064(4) 0.044(4) 0.064(4) 0.002(3) 0.032(3) 0.007(3)
C37 0.059(4) 0.054(4) 0.080(4) 0.004(3) 0.031(4) 0.012(3)
C38 0.033(3) 0.075(5) 0.084(4) 0.000(4) 0.026(3) -0.004(3)
C39 0.050(4) 0.046(4) 0.047(3) -0.007(3) 0.022(3) -0.008(3)
C310 0.057(4) 0.053(4) 0.077(4) -0.016(3) 0.028(3) -0.012(3)
C311 0.070(5) 0.100(6) 0.182(7) 0.023(5) 0.059(5) 0.036(4)
C312 0.053(4) 0.063(4) 0.077(4) -0.008(3) 0.029(3) -0.015(3)
C41 0.034(3) 0.031(3) 0.036(3) 0.001(2) 0.010(2) -0.002(2)
C42 0.032(3) 0.041(4) 0.065(4) 0.010(3) 0.011(3) 0.007(3)
C43 0.031(3) 0.036(3) 0.079(4) 0.008(3) 0.016(3) 0.015(2)
C44 0.036(3) 0.030(3) 0.043(3) -0.002(3) 0.008(3) 0.003(2)
C45 0.053(3) 0.035(3) 0.045(3) 0.008(3) 0.014(3) 0.009(3)
C46 0.057(4) 0.049(4) 0.068(4) 0.016(3) 0.028(3) 0.001(3)
C47 0.055(4) 0.041(4) 0.077(4) -0.003(3) 0.017(3) -0.002(3)
C48 0.055(4) 0.047(4) 0.064(4) -0.024(3) 0.007(3) 0.005(3)
C49 0.045(3) 0.040(3) 0.046(3) 0.000(3) 0.013(3) 0.009(3)
C410 0.080(4) 0.069(4) 0.044(4) 0.012(3) 0.020(3) 0.003(3)
C411 0.093(5) 0.060(5) 0.149(6) -0.029(4) 0.039(5) -0.037(4)
C412 0.075(4) 0.059(4) 0.055(4) -0.005(3) 0.030(3) 0.016(3)
C51 0.022(3) 0.033(3) 0.048(3) 0.002(2) 0.010(2) 0.007(2)
C52 0.033(3) 0.040(3) 0.057(4) -0.003(3) 0.010(3) -0.006(2)
C53 0.037(3) 0.035(3) 0.074(4) -0.006(3) 0.013(3) -0.013(2)
C54 0.030(3) 0.049(4) 0.046(3) 0.009(3) 0.012(3) -0.010(2)
C55 0.032(3) 0.053(4) 0.058(4) 0.007(3) 0.022(3) -0.002(2)
C56 0.044(3) 0.073(4) 0.069(4) -0.005(3) 0.034(3) -0.010(3)
C57 0.055(4) 0.068(5) 0.070(4) 0.004(4) 0.026(4) -0.020(3)
C58 0.051(4) 0.060(4) 0.072(4) 0.024(3) 0.008(3) -0.012(3)
C59 0.034(3) 0.037(3) 0.068(4) 0.009(3) 0.012(3) -0.011(2)
C510 0.039(3) 0.075(4) 0.087(4) 0.010(3) 0.033(3) 0.018(3)
C511 0.116(6) 0.131(6) 0.078(5) 0.029(4) 0.047(4) -0.025(4)
C512 0.048(3) 0.054(4) 0.101(5) 0.005(3) 0.021(3) 0.001(3)
C61 0.034(3) 0.034(3) 0.040(3) -0.010(2) 0.015(2) -0.009(2)
C62 0.046(3) 0.061(4) 0.032(3) 0.012(3) 0.009(3) 0.003(3)
C63 0.054(4) 0.070(4) 0.045(4) 0.002(3) 0.025(3) -0.001(3)
C64 0.030(3) 0.048(3) 0.034(3) -0.002(2) 0.015(2) 0.000(2)
C65 0.054(4) 0.039(3) 0.044(3) -0.005(2) 0.028(3) -0.009(3)
C66 0.040(3) 0.053(4) 0.055(4) -0.003(3) 0.027(3) -0.003(3)
C67 0.042(3) 0.061(4) 0.041(3) 0.000(3) 0.022(3) 0.008(3)
C68 0.056(4) 0.040(3) 0.042(3) -0.009(2) 0.025(3) -0.003(3)
C69 0.046(3) 0.041(3) 0.043(3) -0.009(3) 0.025(3) -0.005(3)
C610 0.052(3) 0.057(4) 0.064(4) -0.001(3) 0.028(3) -0.011(3)
C611 0.052(4) 0.063(4) 0.089(4) -0.003(3) 0.024(3) 0.009(3)
C612 0.056(4) 0.052(4) 0.087(4) -0.024(3) 0.034(3) -0.016(3)
N71 0.059(4) 0.067(4) 0.097(4) 0.014(3) 0.018(3) 0.008(3)
C71 0.056(4) 0.118(6) 0.088(5) 0.027(4) 0.012(4) -0.006(4)
C72 0.066(5) 0.065(5) 0.070(5) 0.025(4) 0.045(4) 0.019(4)
N81 0.19(2) 0.181(18) 0.33(3) -0.006(16) 0.16(2) -0.100(14)
C81 0.074(11) 0.097(13) 0.140(13) -0.015(12) 0.005(9) 0.014(10)
C82 0.230(19) 0.107(12) 0.103(10) -0.003(8) 0.093(11) 0.046(11)
N81B 0.67(12) 0.43(5) 0.35(5) 0.13(4) 0.41(7) 0.27(7)
C81B 0.18(6) 0.66(14) 0.14(4) -0.18(6) 0.13(4) -0.11(7)
C82B 0.09(2) 0.027(15) 0.13(2) -0.020(14) 0.080(17) -0.014(12)

_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 Se11 2.7174(6) . ?
In1 Se22 2.7198(5) . ?
In1 Se21 2.7310(6) . ?
In1 Se23 2.7316(6) . ?
In1 Se12 2.7397(5) . ?
In1 Se13 2.7483(6) . ?
In2 Cl1 2.3321(13) . ?
In2 Cl2 2.3327(13) . ?
In2 Cl3 2.3395(14) . ?
In2 Cl4 2.3572(14) . ?
Se11 C11 1.857(4) . ?
Se12 C21 1.862(4) . ?
Se13 C31 1.858(4) . ?
Se21 C41 1.869(4) . ?
Se22 C51 1.869(4) . ?
Se23 C61 1.861(4) . ?
B1 N11 1.541(6) . ?
B1 N31 1.544(6) . ?
B1 N21 1.556(6) . ?
B2 N51 1.536(6) . ?
B2 N41 1.557(6) . ?
B2 N61 1.563(6) . ?
N11 C11 1.359(5) . ?
N11 C12 1.388(5) . ?
N12 C11 1.356(5) . ?
N12 C13 1.383(5) . ?
N12 C14 1.438(5) . ?
N21 C21 1.351(5) . ?
N21 C22 1.382(5) . ?
N22 C21 1.362(5) . ?
N22 C23 1.384(5) . ?
N22 C24 1.439(5) . ?
N31 C31 1.363(5) . ?
N31 C32 1.377(5) . ?
N32 C31 1.374(4) . ?
N32 C33 1.376(5) . ?
N32 C34 1.445(5) . ?
N41 C41 1.357(5) . ?
N41 C42 1.387(5) . ?
N42 C41 1.354(5) . ?
N42 C43 1.387(5) . ?
N42 C44 1.434(5) . ?
N51 C51 1.345(5) . ?
N51 C52 1.386(5) . ?
N52 C51 1.360(5) . ?
N52 C53 1.366(5) . ?
N52 C54 1.452(5) . ?
N61 C61 1.351(5) . ?
N61 C62 1.378(5) . ?
N62 C61 1.360(4) . ?
N62 C63 1.380(5) . ?
N62 C64 1.434(5) . ?
C12 C13 1.334(6) . ?
C14 C15 1.392(6) . ?
C14 C19 1.398(6) . ?
C15 C16 1.382(6) . ?
C15 C110 1.514(6) . ?
C16 C17 1.374(7) . ?
C17 C18 1.381(7) . ?
C17 C111 1.526(7) . ?
C18 C19 1.375(7) . ?
C19 C112 1.504(6) . ?
C22 C23 1.329(5) . ?
C24 C29 1.378(5) . ?
C24 C25 1.384(6) . ?
C25 C26 1.398(6) . ?
C25 C210 1.505(5) . ?
C26 C27 1.382(6) . ?
C27 C28 1.384(6) . ?
C27 C211 1.509(6) . ?
C28 C29 1.383(6) . ?
C29 C212 1.493(6) . ?
C32 C33 1.337(5) . ?
C34 C39 1.375(6) . ?
C34 C35 1.390(6) . ?
C35 C36 1.395(6) . ?
C35 C310 1.515(5) . ?
C36 C37 1.369(6) . ?
C37 C38 1.385(6) . ?
C37 C311 1.513(6) . ?
C38 C39 1.381(6) . ?
C39 C312 1.513(6) . ?
C42 C43 1.348(5) . ?
C44 C49 1.378(5) . ?
C44 C45 1.391(5) . ?
C45 C46 1.401(6) . ?
C45 C410 1.497(6) . ?
C46 C47 1.382(6) . ?
C47 C48 1.376(6) . ?
C47 C411 1.506(6) . ?
C48 C49 1.394(6) . ?
C49 C412 1.502(5) . ?
C52 C53 1.333(5) . ?
C54 C55 1.384(6) . ?
C54 C59 1.399(6) . ?
C55 C56 1.385(6) . ?
C55 C510 1.502(6) . ?
C56 C57 1.401(6) . ?
C57 C58 1.372(6) . ?
C57 C511 1.511(6) . ?
C58 C59 1.392(6) . ?
C59 C512 1.505(6) . ?
C62 C63 1.326(5) . ?
C64 C69 1.372(5) . ?
C64 C65 1.397(5) . ?
C65 C66 1.380(5) . ?
C65 C610 1.506(5) . ?
C66 C67 1.379(6) . ?
C67 C68 1.400(6) . ?
C67 C611 1.507(5) . ?
C68 C69 1.383(5) . ?
C69 C612 1.521(5) . ?
N71 C72 1.126(6) . ?
C71 C72 1.486(7) . ?
N81 C81 1.117(14) . ?
C81 C82 1.475(13) . ?
N81B C81B 1.147(16) . ?
C81B C82B 1.449(17) . ?

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
Se11 In1 Se22 86.581(16) . . ?
Se11 In1 Se21 179.332(19) . . ?
Se22 In1 Se21 94.086(16) . . ?
Se11 In1 Se23 85.274(17) . . ?
Se22 In1 Se23 94.416(16) . . ?
Se21 In1 Se23 94.627(17) . . ?
Se11 In1 Se12 93.238(16) . . ?
Se22 In1 Se12 178.59(2) . . ?
Se21 In1 Se12 86.097(15) . . ?
Se23 In1 Se12 86.962(16) . . ?
Se11 In1 Se13 93.932(17) . . ?
Se22 In1 Se13 86.904(16) . . ?
Se21 In1 Se13 86.150(17) . . ?
Se23 In1 Se13 178.41(2) . . ?
Se12 In1 Se13 91.713(16) . . ?
Cl1 In2 Cl2 108.19(5) . . ?
Cl1 In2 Cl3 106.52(5) . . ?
Cl2 In2 Cl3 111.59(5) . . ?
Cl1 In2 Cl4 111.73(5) . . ?
Cl2 In2 Cl4 108.89(5) . . ?
Cl3 In2 Cl4 109.92(5) . . ?
C11 Se11 In1 101.96(12) . . ?
C21 Se12 In1 103.44(12) . . ?
C31 Se13 In1 101.45(13) . . ?
C41 Se21 In1 102.28(12) . . ?
C51 Se22 In1 102.24(12) . . ?
C61 Se23 In1 101.85(13) . . ?
N11 B1 N31 113.5(4) . . ?
N11 B1 N21 112.7(4) . . ?
N31 B1 N21 112.9(4) . . ?
N51 B2 N41 113.9(4) . . ?
N51 B2 N61 113.8(4) . . ?
N41 B2 N61 111.5(4) . . ?
C11 N11 C12 108.4(4) . . ?
C11 N11 B1 132.9(4) . . ?
C12 N11 B1 118.6(4) . . ?
C11 N12 C13 109.5(4) . . ?
C11 N12 C14 125.7(4) . . ?
C13 N12 C14 124.7(4) . . ?
C21 N21 C22 107.9(4) . . ?
C21 N21 B1 132.6(4) . . ?
C22 N21 B1 119.4(4) . . ?
C21 N22 C23 108.9(4) . . ?
C21 N22 C24 127.7(4) . . ?
C23 N22 C24 123.2(4) . . ?
C31 N31 C32 108.4(4) . . ?
C31 N31 B1 132.3(4) . . ?
C32 N31 B1 119.3(4) . . ?
C31 N32 C33 109.0(4) . . ?
C31 N32 C34 126.2(4) . . ?
C33 N32 C34 124.8(4) . . ?
C41 N41 C42 108.1(4) . . ?
C41 N41 B2 133.6(4) . . ?
C42 N41 B2 118.2(4) . . ?
C41 N42 C43 109.1(4) . . ?
C41 N42 C44 126.3(4) . . ?
C43 N42 C44 124.4(4) . . ?
C51 N51 C52 108.7(4) . . ?
C51 N51 B2 132.9(4) . . ?
C52 N51 B2 118.2(4) . . ?
C51 N52 C53 108.4(4) . . ?
C51 N52 C54 127.2(4) . . ?
C53 N52 C54 124.4(4) . . ?
C61 N61 C62 107.8(4) . . ?
C61 N61 B2 133.4(4) . . ?
C62 N61 B2 118.7(4) . . ?
C61 N62 C63 108.5(4) . . ?
C61 N62 C64 127.3(4) . . ?
C63 N62 C64 124.2(4) . . ?
N12 C11 N11 106.6(4) . . ?
N12 C11 Se11 124.7(3) . . ?
N11 C11 Se11 128.7(3) . . ?
C13 C12 N11 108.3(4) . . ?
C12 C13 N12 107.1(4) . . ?
C15 C14 C19 121.1(5) . . ?
C15 C14 N12 119.9(5) . . ?
C19 C14 N12 119.0(5) . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 C110 121.5(5) . . ?
C14 C15 C110 120.6(5) . . ?
C17 C16 C15 122.7(6) . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 C111 120.3(7) . . ?
C18 C17 C111 122.2(7) . . ?
C19 C18 C17 122.8(6) . . ?
C18 C19 C14 117.9(5) . . ?
C18 C19 C112 121.2(6) . . ?
C14 C19 C112 120.9(5) . . ?
N21 C21 N22 107.2(4) . . ?
N21 C21 Se12 130.2(3) . . ?
N22 C21 Se12 122.6(3) . . ?
C23 C22 N21 109.1(4) . . ?
C22 C23 N22 106.9(4) . . ?
C29 C24 C25 123.5(4) . . ?
C29 C24 N22 118.2(4) . . ?
C25 C24 N22 118.1(4) . . ?
C24 C25 C26 116.6(4) . . ?
C24 C25 C210 123.3(4) . . ?
C26 C25 C210 120.1(5) . . ?
C27 C26 C25 122.5(5) . . ?
C26 C27 C28 117.6(5) . . ?
C26 C27 C211 121.8(5) . . ?
C28 C27 C211 120.6(5) . . ?
C29 C28 C27 122.6(5) . . ?
C24 C29 C28 117.2(5) . . ?
C24 C29 C212 122.7(4) . . ?
C28 C29 C212 120.1(5) . . ?
N31 C31 N32 106.4(4) . . ?
N31 C31 Se13 130.1(3) . . ?
N32 C31 Se13 123.5(3) . . ?
C33 C32 N31 108.8(4) . . ?
C32 C33 N32 107.4(4) . . ?
C39 C34 C35 122.4(4) . . ?
C39 C34 N32 119.0(4) . . ?
C35 C34 N32 118.5(4) . . ?
C34 C35 C36 117.8(5) . . ?
C34 C35 C310 122.8(4) . . ?
C36 C35 C310 119.4(5) . . ?
C37 C36 C35 121.8(5) . . ?
C36 C37 C38 117.7(5) . . ?
C36 C37 C311 121.6(5) . . ?
C38 C37 C311 120.7(5) . . ?
C39 C38 C37 123.3(5) . . ?
C34 C39 C38 117.0(5) . . ?
C34 C39 C312 122.1(5) . . ?
C38 C39 C312 120.9(5) . . ?
N42 C41 N41 107.5(4) . . ?
N42 C41 Se21 123.3(3) . . ?
N41 C41 Se21 129.1(3) . . ?
C43 C42 N41 108.3(4) . . ?
C42 C43 N42 106.9(4) . . ?
C49 C44 C45 123.5(5) . . ?
C49 C44 N42 118.9(4) . . ?
C45 C44 N42 117.6(4) . . ?
C44 C45 C46 116.4(5) . . ?
C44 C45 C410 121.3(4) . . ?
C46 C45 C410 122.3(5) . . ?
C47 C46 C45 122.4(5) . . ?
C48 C47 C46 118.1(5) . . ?
C48 C47 C411 122.0(5) . . ?
C46 C47 C411 119.9(5) . . ?
C47 C48 C49 122.5(5) . . ?
C44 C49 C48 117.1(5) . . ?
C44 C49 C412 122.6(5) . . ?
C48 C49 C412 120.3(5) . . ?
N51 C51 N52 107.1(4) . . ?
N51 C51 Se22 129.4(3) . . ?
N52 C51 Se22 123.5(3) . . ?
C53 C52 N51 107.1(4) . . ?
C52 C53 N52 108.5(4) . . ?
C55 C54 C59 123.2(5) . . ?
C55 C54 N52 118.3(4) . . ?
C59 C54 N52 118.5(4) . . ?
C54 C55 C56 117.1(5) . . ?
C54 C55 C510 122.8(4) . . ?
C56 C55 C510 120.1(5) . . ?
C55 C56 C57 122.8(5) . . ?
C58 C57 C56 117.1(5) . . ?
C58 C57 C511 121.3(6) . . ?
C56 C57 C511 121.6(5) . . ?
C57 C58 C59 123.5(5) . . ?
C58 C59 C54 116.4(5) . . ?
C58 C59 C512 121.3(5) . . ?
C54 C59 C512 122.3(5) . . ?
N61 C61 N62 107.4(4) . . ?
N61 C61 Se23 128.9(3) . . ?
N62 C61 Se23 123.7(3) . . ?
C63 C62 N61 109.0(4) . . ?
C62 C63 N62 107.3(4) . . ?
C69 C64 C65 121.9(4) . . ?
C69 C64 N62 119.4(4) . . ?
C65 C64 N62 118.7(4) . . ?
C66 C65 C64 117.7(4) . . ?
C66 C65 C610 119.8(4) . . ?
C64 C65 C610 122.4(4) . . ?
C67 C66 C65 122.3(5) . . ?
C66 C67 C68 117.9(4) . . ?
C66 C67 C611 121.1(5) . . ?
C68 C67 C611 120.9(5) . . ?
C69 C68 C67 121.4(4) . . ?
C64 C69 C68 118.7(4) . . ?
C64 C69 C612 121.7(4) . . ?
C68 C69 C612 119.6(4) . . ?
N71 C72 C71 178.7(6) . . ?
N81 C81 C82 173(3) . . ?
N81B C81B C82B 172(4) . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.926
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.093

# Attachment 'RECOS10.CIF'

data_recos10
_database_code_depnum_ccdc_archive 'CCDC 610255'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H70 B N6 O3 Re Se3'
_chemical_formula_weight         1465.20

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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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)/c

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

_cell_length_a                   10.3336(7)
_cell_length_b                   21.6225(17)
_cell_length_c                   30.390(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.894(2)
_cell_angle_gamma                90.00
_cell_volume                     6781.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    6552
_cell_measurement_theta_min      2.186
_cell_measurement_theta_max      25.777

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    3.450
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.4242
_exptl_absorpt_correction_T_max  0.7242
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            46221
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         28.30
_reflns_number_total             15488
_reflns_number_gt                9692
_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 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^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00074(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         15488
_refine_ls_number_parameters     753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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
Re Re 0.38953(2) 0.599412(11) 0.682471(8) 0.04410(9) Uani 1 1 d . . .
Se1 Se 0.33129(5) 0.63885(3) 0.601509(19) 0.04559(16) Uani 1 1 d . . .
Se2 Se 0.35209(6) 0.71012(3) 0.716072(19) 0.04744(16) Uani 1 1 d . . .
Se3 Se 0.14826(5) 0.56683(3) 0.69668(2) 0.04746(16) Uani 1 1 d . . .
C1 C 0.5651(6) 0.6182(3) 0.6716(2) 0.0579(17) Uani 1 1 d . . .
O1 O 0.6705(5) 0.6297(3) 0.66553(18) 0.0872(17) Uani 1 1 d . . .
C2 C 0.4133(6) 0.5184(4) 0.6599(3) 0.072(2) Uani 1 1 d . . .
O2 O 0.4232(6) 0.4685(3) 0.6465(2) 0.104(2) Uani 1 1 d . . .
C3 C 0.4402(6) 0.5717(3) 0.7406(2) 0.0565(16) Uani 1 1 d . . .
O3 O 0.4736(5) 0.5540(2) 0.77446(18) 0.0826(16) Uani 1 1 d . . .
B B 0.0560(7) 0.7120(4) 0.6465(2) 0.0518(18) Uani 1 1 d . . .
H1 H -0.032(5) 0.740(2) 0.6364(16) 0.043(14) Uiso 1 1 d . . .
N11 N 0.0561(4) 0.6573(2) 0.61373(15) 0.0462(12) Uani 1 1 d . . .
N12 N 0.0971(5) 0.5846(2) 0.56647(16) 0.0513(13) Uani 1 1 d . . .
N21 N 0.1778(4) 0.7551(2) 0.64399(16) 0.0469(12) Uani 1 1 d . . .
N22 N 0.3567(5) 0.8081(2) 0.65376(16) 0.0494(12) Uani 1 1 d . . .
N31 N 0.0363(4) 0.6907(2) 0.69455(16) 0.0466(12) Uani 1 1 d . . .
N32 N 0.0236(5) 0.6447(2) 0.75778(16) 0.0482(12) Uani 1 1 d . . .
C11 C 0.1513(5) 0.6284(3) 0.59449(18) 0.0446(14) Uani 1 1 d . . .
C12 C -0.0596(6) 0.6316(4) 0.5985(2) 0.0622(18) Uani 1 1 d . . .
H12A H -0.1420 0.6436 0.6071 0.075 Uiso 1 1 calc R . .
C13 C -0.0366(6) 0.5870(3) 0.5695(2) 0.0613(18) Uani 1 1 d . . .
H13A H -0.0984 0.5622 0.5541 0.074 Uiso 1 1 calc R . .
C41 C 0.1662(6) 0.5454(3) 0.5375(2) 0.0535(16) Uani 1 1 d . . .
C42 C 0.2050(7) 0.5698(4) 0.4983(2) 0.067(2) Uani 1 1 d . . .
C43 C 0.2802(7) 0.5322(5) 0.4719(3) 0.083(3) Uani 1 1 d . . .
H43A H 0.3066 0.5473 0.4448 0.099 Uiso 1 1 calc R . .
C44 C 0.3164(7) 0.4725(5) 0.4855(3) 0.081(3) Uani 1 1 d . . .
C45 C 0.2708(7) 0.4508(4) 0.5232(3) 0.075(2) Uani 1 1 d . . .
H45A H 0.2930 0.4102 0.5317 0.089 Uiso 1 1 calc R . .
C46 C 0.1936(6) 0.4843(3) 0.5502(2) 0.0611(18) Uani 1 1 d . . .
C21 C 0.2896(5) 0.7590(3) 0.66844(19) 0.0453(14) Uani 1 1 d . . .
C22 C 0.1757(7) 0.8027(3) 0.6130(2) 0.0584(17) Uani 1 1 d . . .
H22A H 0.1092 0.8104 0.5915 0.070 Uiso 1 1 calc R . .
C23 C 0.2868(7) 0.8360(3) 0.6194(2) 0.0594(17) Uani 1 1 d . . .
H23A H 0.3111 0.8711 0.6035 0.071 Uiso 1 1 calc R . .
C51 C 0.4770(6) 0.8323(3) 0.6739(2) 0.0488(14) Uani 1 1 d . . .
C56 C 0.5942(6) 0.8170(3) 0.6539(2) 0.0594(17) Uani 1 1 d . . .
C55 C 0.7051(7) 0.8431(3) 0.6737(3) 0.071(2) Uani 1 1 d . . .
H55A H 0.7845 0.8339 0.6614 0.085 Uiso 1 1 calc R . .
C54 C 0.7077(9) 0.8800(4) 0.7089(3) 0.081(2) Uani 1 1 d . . .
C53 C 0.5896(10) 0.8941(3) 0.7273(3) 0.081(3) Uani 1 1 d . . .
H53A H 0.5890 0.9203 0.7520 0.098 Uiso 1 1 calc R . .
C52 C 0.4732(8) 0.8699(3) 0.7099(2) 0.0657(19) Uani 1 1 d . . .
C31 C 0.0660(5) 0.6387(3) 0.71620(19) 0.0436(13) Uani 1 1 d . . .
C32 C -0.0255(6) 0.7298(3) 0.7226(2) 0.0607(17) Uani 1 1 d . . .
H32A H -0.0559 0.7697 0.7155 0.073 Uiso 1 1 calc R . .
C33 C -0.0350(6) 0.7016(3) 0.7613(2) 0.0585(17) Uani 1 1 d . . .
H33A H -0.0741 0.7174 0.7862 0.070 Uiso 1 1 calc R . .
C61 C 0.0276(6) 0.5973(3) 0.7916(2) 0.0511(15) Uani 1 1 d . . .
C66 C 0.1228(6) 0.5989(3) 0.8247(2) 0.0594(17) Uani 1 1 d . . .
C65 C 0.1205(7) 0.5538(4) 0.8578(2) 0.071(2) Uani 1 1 d . . .
H65A H 0.1867 0.5537 0.8802 0.085 Uiso 1 1 calc R . .
C64 C 0.0252(8) 0.5101(4) 0.8586(3) 0.070(2) Uani 1 1 d . . .
C63 C -0.0690(7) 0.5109(3) 0.8250(3) 0.076(2) Uani 1 1 d . . .
H63A H -0.1343 0.4807 0.8252 0.092 Uiso 1 1 calc R . .
C62 C -0.0738(6) 0.5539(3) 0.7906(2) 0.0578(17) Uani 1 1 d . . .
C47 C 0.1643(9) 0.6331(4) 0.4833(3) 0.091(3) Uani 1 1 d . . .
H47A H 0.1133 0.6522 0.5056 0.137 Uiso 1 1 calc R . .
H47B H 0.1126 0.6300 0.4559 0.137 Uiso 1 1 calc R . .
H47C H 0.2405 0.6580 0.4789 0.137 Uiso 1 1 calc R . .
C48 C 0.3977(8) 0.4334(6) 0.4562(3) 0.122(4) Uani 1 1 d . . .
H48A H 0.4146 0.3936 0.4700 0.183 Uiso 1 1 calc R . .
H48B H 0.4792 0.4542 0.4518 0.183 Uiso 1 1 calc R . .
H48C H 0.3515 0.4273 0.4279 0.183 Uiso 1 1 calc R . .
C49 C 0.1429(8) 0.4585(4) 0.5917(3) 0.084(2) Uani 1 1 d . . .
H49A H 0.1711 0.4159 0.5953 0.125 Uiso 1 1 calc R . .
H49B H 0.0490 0.4600 0.5899 0.125 Uiso 1 1 calc R . .
H49C H 0.1758 0.4827 0.6166 0.125 Uiso 1 1 calc R . .
C57 C 0.3482(9) 0.8853(4) 0.7304(3) 0.095(3) Uani 1 1 d . . .
H57A H 0.2772 0.8647 0.7143 0.142 Uiso 1 1 calc R . .
H57B H 0.3346 0.9296 0.7295 0.142 Uiso 1 1 calc R . .
H57C H 0.3521 0.8714 0.7608 0.142 Uiso 1 1 calc R . .
C58 C 0.8324(11) 0.9082(5) 0.7296(4) 0.135(4) Uani 1 1 d . . .
H58A H 0.9058 0.8945 0.7135 0.203 Uiso 1 1 calc R . .
H58B H 0.8436 0.8950 0.7601 0.203 Uiso 1 1 calc R . .
H58C H 0.8267 0.9530 0.7284 0.203 Uiso 1 1 calc R . .
C59 C 0.5953(7) 0.7763(4) 0.6145(2) 0.073(2) Uani 1 1 d . . .
H59A H 0.6837 0.7712 0.6058 0.110 Uiso 1 1 calc R . .
H59B H 0.5433 0.7948 0.5906 0.110 Uiso 1 1 calc R . .
H59C H 0.5597 0.7362 0.6216 0.110 Uiso 1 1 calc R . .
C69 C 0.2327(7) 0.6462(4) 0.8254(2) 0.078(2) Uani 1 1 d . . .
H69A H 0.2203 0.6739 0.8005 0.117 Uiso 1 1 calc R . .
H69B H 0.3148 0.6248 0.8237 0.117 Uiso 1 1 calc R . .
H69C H 0.2327 0.6698 0.8526 0.117 Uiso 1 1 calc R . .
C68 C 0.0272(9) 0.4622(5) 0.8945(3) 0.112(3) Uani 1 1 d . . .
H68A H 0.1008 0.4695 0.9149 0.168 Uiso 1 1 calc R . .
H68B H 0.0343 0.4214 0.8816 0.168 Uiso 1 1 calc R . .
H68C H -0.0522 0.4648 0.9101 0.168 Uiso 1 1 calc R . .
C67 C -0.1779(7) 0.5547(4) 0.7548(3) 0.075(2) Uani 1 1 d . . .
H67A H -0.2389 0.5216 0.7596 0.112 Uiso 1 1 calc R . .
H67B H -0.1398 0.5488 0.7266 0.112 Uiso 1 1 calc R . .
H67C H -0.2227 0.5941 0.7550 0.112 Uiso 1 1 calc R . .
C401 C 0.5092(12) 0.4539(5) 0.9487(3) 0.104(3) Uani 1 1 d . . .
H40A H 0.4850 0.4327 0.9740 0.125 Uiso 1 1 calc R . .
C402 C 0.4285(10) 0.4557(4) 0.9120(3) 0.091(3) Uani 1 1 d . . .
H40B H 0.3465 0.4369 0.9121 0.109 Uiso 1 1 calc R . .
C403 C 0.4657(10) 0.4842(5) 0.8757(3) 0.092(3) Uani 1 1 d . . .
H40C H 0.4093 0.4844 0.8505 0.111 Uiso 1 1 calc R . .
C404 C 0.5808(10) 0.5124(4) 0.8741(3) 0.091(3) Uani 1 1 d . . .
H40D H 0.6044 0.5318 0.8480 0.110 Uiso 1 1 calc R . .
C405 C 0.6640(9) 0.5129(5) 0.9108(3) 0.097(3) Uani 1 1 d . . .
H40E H 0.7446 0.5329 0.9103 0.116 Uiso 1 1 calc R . .
C406 C 0.6277(11) 0.4838(5) 0.9482(3) 0.107(3) Uani 1 1 d . . .
H40F H 0.6834 0.4840 0.9736 0.128 Uiso 1 1 calc R . .
C501 C 0.479(2) 0.7795(13) 0.9705(13) 0.252(17) Uani 1 1 d . . .
H50A H 0.4983 0.8215 0.9755 0.303 Uiso 1 1 calc R . .
C502 C 0.511(3) 0.7494(17) 0.9353(12) 0.28(2) Uani 1 1 d . . .
H50B H 0.5576 0.7704 0.9141 0.336 Uiso 1 1 calc R . .
C503 C 0.4790(18) 0.6865(14) 0.9281(6) 0.189(11) Uani 1 1 d . . .
H50C H 0.5037 0.6673 0.9020 0.227 Uiso 1 1 calc R . .
C504 C 0.4186(18) 0.6554(8) 0.9551(6) 0.156(6) Uani 1 1 d . . .
H50D H 0.3982 0.6135 0.9502 0.187 Uiso 1 1 calc R . .
C505 C 0.3853(15) 0.6847(11) 0.9909(6) 0.156(6) Uani 1 1 d . . .
H50E H 0.3386 0.6626 1.0115 0.187 Uiso 1 1 calc R . .
C506 C 0.4137(19) 0.7429(12) 0.9995(5) 0.158(8) Uani 1 1 d . . .
H50F H 0.3888 0.7602 1.0262 0.190 Uiso 1 1 calc R . .
C601 C -0.1345(14) 0.4341(8) 0.6626(4) 0.143(6) Uani 1 1 d . . .
H60A H -0.0921 0.4723 0.6667 0.172 Uiso 1 1 calc R . .
C602 C -0.0681(14) 0.3793(13) 0.6681(6) 0.198(10) Uani 1 1 d . . .
H60B H 0.0200 0.3790 0.6775 0.238 Uiso 1 1 calc R . .
C603 C -0.1349(16) 0.3241(8) 0.6595(7) 0.210(9) Uani 1 1 d . . .
H60C H -0.0912 0.2861 0.6617 0.251 Uiso 1 1 calc R . .
C604 C -0.2625(12) 0.3259(6) 0.6479(5) 0.140(5) Uani 1 1 d . . .
H60D H -0.3084 0.2889 0.6425 0.168 Uiso 1 1 calc R . .
C605 C -0.3226(10) 0.3792(6) 0.6442(3) 0.106(3) Uani 1 1 d . . .
H60E H -0.4117 0.3802 0.6362 0.127 Uiso 1 1 calc R . .
C606 C -0.2597(14) 0.4315(6) 0.6515(4) 0.118(3) Uani 1 1 d . . .
H60F H -0.3061 0.4688 0.6487 0.141 Uiso 1 1 calc R . .
C701 C 0.7930(14) 0.7742(7) 0.8641(4) 0.129(4) Uani 1 1 d . . .
H70A H 0.8450 0.8012 0.8816 0.155 Uiso 1 1 calc R . .
C702 C 0.7077(14) 0.7981(6) 0.8331(5) 0.133(4) Uani 1 1 d . . .
H70B H 0.6961 0.8410 0.8303 0.159 Uiso 1 1 calc R . .
C703 C 0.6402(11) 0.7584(7) 0.8067(4) 0.118(4) Uani 1 1 d . . .
H70C H 0.5858 0.7739 0.7835 0.141 Uiso 1 1 calc R . .
C704 C 0.6497(15) 0.6966(8) 0.8130(6) 0.148(6) Uani 1 1 d . . .
H70D H 0.5965 0.6700 0.7956 0.178 Uiso 1 1 calc R . .
C705 C 0.7328(18) 0.6727(6) 0.8433(6) 0.137(6) Uani 1 1 d . . .
H70E H 0.7421 0.6296 0.8463 0.165 Uiso 1 1 calc R . .
C706 C 0.8049(12) 0.7125(9) 0.8703(4) 0.122(4) Uani 1 1 d . . .
H70F H 0.8618 0.6968 0.8927 0.146 Uiso 1 1 calc R . .
C801 C -0.024(2) 0.2958(13) 1.0153(7) 0.202(8) Uani 1 1 d . . .
H80A H -0.0940 0.2711 1.0234 0.242 Uiso 1 1 calc R . .
C802 C 0.077(3) 0.2704(9) 0.9970(6) 0.191(7) Uani 1 1 d . . .
H80B H 0.0756 0.2287 0.9882 0.229 Uiso 1 1 calc R . .
C803 C 0.187(2) 0.3072(15) 0.9911(6) 0.189(8) Uani 1 1 d . . .
H80C H 0.2628 0.2907 0.9801 0.227 Uiso 1 1 calc R . .
C804 C 0.177(3) 0.3665(15) 1.0017(8) 0.214(10) Uani 1 1 d . . .
H80D H 0.2486 0.3921 0.9970 0.257 Uiso 1 1 calc R . .
C805 C 0.077(3) 0.3915(10) 1.0180(7) 0.194(8) Uani 1 1 d . . .
H80E H 0.0778 0.4332 1.0267 0.233 Uiso 1 1 calc R . .
C806 C -0.026(2) 0.3578(14) 1.0220(7) 0.218(10) Uani 1 1 d . . .
H80G H -0.1029 0.3769 1.0298 0.261 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
Re 0.03909(13) 0.04131(15) 0.05191(16) 0.00208(12) 0.00240(9) 0.00618(11)
Se1 0.0368(3) 0.0533(4) 0.0470(3) -0.0034(3) 0.0050(2) 0.0017(3)
Se2 0.0561(3) 0.0373(3) 0.0487(3) 0.0036(3) -0.0001(3) -0.0011(3)
Se3 0.0464(3) 0.0386(3) 0.0584(4) -0.0032(3) 0.0117(3) 0.0014(3)
C1 0.046(3) 0.063(4) 0.064(4) 0.013(3) 0.000(3) 0.008(3)
O1 0.046(3) 0.120(5) 0.095(4) 0.020(4) 0.007(3) 0.001(3)
C2 0.051(4) 0.071(5) 0.092(5) -0.010(5) -0.010(4) 0.017(4)
O2 0.100(4) 0.062(4) 0.148(6) -0.044(4) -0.011(4) 0.031(3)
C3 0.057(4) 0.048(4) 0.064(4) 0.003(3) -0.004(3) 0.002(3)
O3 0.095(4) 0.074(4) 0.077(4) 0.030(3) -0.015(3) -0.005(3)
B 0.045(4) 0.050(4) 0.061(5) 0.006(4) 0.008(3) 0.010(3)
N11 0.038(2) 0.055(3) 0.046(3) -0.003(2) 0.005(2) 0.000(2)
N12 0.048(3) 0.058(3) 0.048(3) -0.007(3) 0.001(2) -0.002(2)
N21 0.043(3) 0.045(3) 0.053(3) 0.003(2) 0.006(2) 0.011(2)
N22 0.064(3) 0.035(3) 0.050(3) 0.003(2) 0.014(2) 0.002(2)
N31 0.046(3) 0.044(3) 0.050(3) -0.001(2) 0.008(2) 0.007(2)
N32 0.055(3) 0.040(3) 0.051(3) -0.003(2) 0.012(2) 0.000(2)
C11 0.044(3) 0.048(4) 0.043(3) 0.006(3) 0.006(3) -0.001(3)
C12 0.037(3) 0.077(5) 0.072(5) 0.001(4) 0.002(3) 0.006(3)
C13 0.038(3) 0.077(5) 0.069(4) -0.008(4) -0.001(3) -0.009(3)
C41 0.048(3) 0.060(4) 0.052(4) -0.013(3) 0.004(3) -0.003(3)
C42 0.064(4) 0.084(6) 0.053(4) -0.014(4) -0.002(3) -0.011(4)
C43 0.066(5) 0.119(8) 0.064(5) -0.033(5) 0.011(4) -0.026(5)
C44 0.056(4) 0.109(8) 0.079(6) -0.048(6) 0.002(4) -0.003(5)
C45 0.069(4) 0.071(5) 0.082(6) -0.022(5) -0.012(4) 0.011(4)
C46 0.065(4) 0.063(5) 0.054(4) -0.011(4) -0.010(3) -0.004(4)
C21 0.052(3) 0.034(3) 0.051(3) -0.007(3) 0.013(3) 0.007(3)
C22 0.066(4) 0.052(4) 0.058(4) 0.019(3) 0.002(3) 0.014(3)
C23 0.066(4) 0.051(4) 0.061(4) 0.014(3) 0.006(3) 0.006(3)
C51 0.066(4) 0.029(3) 0.051(4) 0.009(3) -0.001(3) -0.002(3)
C56 0.064(4) 0.043(4) 0.071(5) 0.011(3) 0.003(3) 0.002(3)
C55 0.070(4) 0.055(5) 0.087(5) 0.012(4) -0.010(4) -0.015(4)
C54 0.110(7) 0.043(4) 0.085(6) 0.009(4) -0.026(5) -0.020(5)
C53 0.137(8) 0.034(4) 0.071(5) 0.000(4) -0.014(5) -0.014(5)
C52 0.099(5) 0.033(4) 0.066(5) 0.003(3) 0.005(4) -0.003(4)
C31 0.036(3) 0.045(4) 0.051(3) -0.004(3) 0.009(2) 0.000(3)
C32 0.064(4) 0.051(4) 0.069(4) -0.009(4) 0.021(3) 0.014(3)
C33 0.070(4) 0.049(4) 0.058(4) -0.009(3) 0.025(3) 0.006(3)
C61 0.054(3) 0.049(4) 0.052(4) -0.004(3) 0.012(3) 0.005(3)
C66 0.062(4) 0.065(5) 0.052(4) 0.002(4) 0.009(3) -0.010(3)
C65 0.080(5) 0.081(6) 0.054(4) 0.007(4) 0.006(4) 0.006(4)
C64 0.074(5) 0.057(5) 0.081(5) 0.019(4) 0.017(4) 0.002(4)
C63 0.071(5) 0.053(5) 0.109(6) 0.012(5) 0.030(5) -0.015(4)
C62 0.054(4) 0.047(4) 0.074(4) -0.010(4) 0.016(3) -0.002(3)
C47 0.129(7) 0.077(6) 0.068(5) 0.008(5) 0.006(5) -0.005(6)
C48 0.077(6) 0.169(11) 0.121(8) -0.072(8) 0.008(5) 0.017(6)
C49 0.103(6) 0.073(5) 0.075(5) -0.003(5) 0.006(4) -0.001(5)
C57 0.133(8) 0.066(5) 0.085(6) -0.019(5) 0.007(6) 0.023(5)
C58 0.136(9) 0.099(8) 0.164(11) 0.006(7) -0.050(8) -0.055(7)
C59 0.069(4) 0.069(5) 0.082(5) -0.006(4) 0.008(4) -0.002(4)
C69 0.078(5) 0.087(6) 0.068(5) 0.004(4) -0.001(4) -0.021(4)
C68 0.113(7) 0.101(7) 0.123(8) 0.047(6) 0.017(6) -0.010(6)
C67 0.070(4) 0.068(5) 0.087(5) -0.004(4) 0.005(4) -0.011(4)
C401 0.141(9) 0.088(7) 0.086(7) 0.006(6) 0.040(7) 0.016(7)
C402 0.105(7) 0.081(6) 0.089(7) -0.014(6) 0.021(6) 0.000(5)
C403 0.099(7) 0.091(7) 0.085(6) -0.030(6) -0.014(5) 0.012(6)
C404 0.114(7) 0.087(7) 0.072(6) 0.003(5) -0.004(5) -0.008(6)
C405 0.097(6) 0.099(7) 0.093(7) -0.005(6) 0.000(6) -0.022(6)
C406 0.113(8) 0.119(9) 0.087(7) -0.014(6) -0.020(6) 0.011(7)
C501 0.137(19) 0.18(2) 0.44(6) -0.07(3) -0.03(2) -0.011(15)
C502 0.172(19) 0.31(5) 0.37(5) 0.10(4) 0.13(2) 0.02(3)
C503 0.131(13) 0.35(3) 0.092(10) -0.017(15) 0.024(9) 0.082(18)
C504 0.176(15) 0.178(15) 0.113(11) -0.020(12) -0.012(10) 0.038(12)
C505 0.155(12) 0.201(18) 0.115(12) 0.053(12) 0.047(9) 0.078(13)
C506 0.168(16) 0.19(2) 0.108(10) -0.048(12) -0.027(10) 0.096(16)
C601 0.111(10) 0.197(17) 0.126(10) -0.061(11) 0.049(8) -0.060(10)
C602 0.077(9) 0.35(3) 0.171(14) 0.024(18) -0.018(9) 0.010(13)
C603 0.110(11) 0.175(16) 0.34(2) 0.138(17) -0.016(13) 0.049(10)
C604 0.102(8) 0.091(8) 0.226(14) 0.058(9) 0.008(8) 0.002(7)
C605 0.082(6) 0.104(8) 0.129(9) 0.001(7) -0.012(6) 0.009(6)
C606 0.138(10) 0.092(8) 0.124(9) -0.005(7) 0.029(8) -0.007(8)
C701 0.160(12) 0.103(10) 0.125(10) -0.035(8) 0.016(9) -0.033(9)
C702 0.157(11) 0.080(8) 0.159(12) 0.020(8) -0.006(10) 0.000(8)
C703 0.105(8) 0.134(11) 0.113(8) -0.013(8) -0.005(6) -0.007(8)
C704 0.141(12) 0.120(12) 0.192(16) -0.069(11) 0.095(11) -0.055(10)
C705 0.184(16) 0.075(8) 0.161(14) 0.030(9) 0.095(12) 0.034(10)
C706 0.131(9) 0.167(14) 0.070(7) 0.019(8) 0.027(6) 0.018(10)
C801 0.179(19) 0.20(2) 0.23(2) -0.046(17) 0.023(15) -0.077(17)
C802 0.21(2) 0.185(18) 0.181(16) -0.058(13) 0.034(15) -0.034(19)
C803 0.172(18) 0.24(3) 0.156(14) -0.048(17) 0.059(12) 0.018(19)
C804 0.21(3) 0.23(3) 0.21(2) 0.02(2) 0.057(18) -0.05(2)
C805 0.19(2) 0.18(2) 0.20(2) -0.028(15) -0.023(17) -0.032(19)
C806 0.148(16) 0.21(2) 0.29(2) -0.09(2) -0.003(15) -0.025(16)

_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
Re C2 1.900(8) . ?
Re C1 1.904(7) . ?
Re C3 1.913(7) . ?
Re Se2 2.6386(7) . ?
Re Se1 2.6446(7) . ?
Re Se3 2.6472(6) . ?
Se1 C11 1.875(6) . ?
Se2 C21 1.880(6) . ?
Se3 C31 1.882(6) . ?
C1 O1 1.141(7) . ?
C2 O2 1.161(8) . ?
C3 O3 1.135(7) . ?
B N11 1.548(9) . ?
B N31 1.553(9) . ?
B N21 1.570(9) . ?
N11 C11 1.326(7) . ?
N11 C12 1.378(8) . ?
N12 C11 1.374(8) . ?
N12 C13 1.389(7) . ?
N12 C41 1.438(8) . ?
N21 C21 1.344(7) . ?
N21 C22 1.394(7) . ?
N22 C21 1.356(7) . ?
N22 C23 1.379(8) . ?
N22 C51 1.454(8) . ?
N31 C31 1.331(7) . ?
N31 C32 1.379(7) . ?
N32 C31 1.365(7) . ?
N32 C33 1.378(7) . ?
N32 C61 1.449(8) . ?
C12 C13 1.336(9) . ?
C41 C42 1.381(9) . ?
C41 C46 1.401(10) . ?
C42 C43 1.403(11) . ?
C42 C47 1.495(11) . ?
C43 C44 1.401(12) . ?
C44 C45 1.346(11) . ?
C44 C48 1.514(11) . ?
C45 C46 1.378(10) . ?
C46 C49 1.497(10) . ?
C22 C23 1.360(9) . ?
C51 C52 1.366(9) . ?
C51 C56 1.421(9) . ?
C56 C55 1.386(9) . ?
C56 C59 1.487(9) . ?
C55 C54 1.333(11) . ?
C54 C53 1.402(12) . ?
C54 C58 1.533(12) . ?
C53 C52 1.392(11) . ?
C52 C57 1.500(11) . ?
C32 C33 1.335(9) . ?
C61 C66 1.372(9) . ?
C61 C62 1.406(9) . ?
C66 C65 1.403(9) . ?
C66 C69 1.526(9) . ?
C65 C64 1.367(10) . ?
C64 C63 1.376(11) . ?
C64 C68 1.502(10) . ?
C63 C62 1.398(10) . ?
C62 C67 1.491(10) . ?
C401 C402 1.360(13) . ?
C401 C406 1.385(14) . ?
C402 C403 1.335(12) . ?
C403 C404 1.339(12) . ?
C404 C405 1.374(11) . ?
C405 C406 1.367(13) . ?
C501 C502 1.31(3) . ?
C501 C506 1.39(3) . ?
C502 C503 1.42(3) . ?
C503 C504 1.25(2) . ?
C504 C505 1.319(19) . ?
C505 C506 1.31(2) . ?
C601 C606 1.322(16) . ?
C601 C602 1.37(2) . ?
C602 C603 1.40(2) . ?
C603 C604 1.348(18) . ?
C604 C605 1.312(14) . ?
C605 C606 1.317(14) . ?
C701 C706 1.354(17) . ?
C701 C702 1.357(16) . ?
C702 C703 1.347(15) . ?
C703 C704 1.353(18) . ?
C704 C705 1.333(19) . ?
C705 C706 1.380(18) . ?
C801 C802 1.33(2) . ?
C801 C806 1.36(2) . ?
C802 C803 1.40(2) . ?
C803 C804 1.33(3) . ?
C804 C805 1.29(2) . ?
C805 C806 1.29(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re C1 89.6(3) . . ?
C2 Re C3 90.6(3) . . ?
C1 Re C3 90.5(3) . . ?
C2 Re Se2 178.0(3) . . ?
C1 Re Se2 91.9(2) . . ?
C3 Re Se2 88.0(2) . . ?
C2 Re Se1 89.4(2) . . ?
C1 Re Se1 86.78(19) . . ?
C3 Re Se1 177.2(2) . . ?
Se2 Re Se1 92.10(2) . . ?
C2 Re Se3 87.3(2) . . ?
C1 Re Se3 176.9(2) . . ?
C3 Re Se3 89.0(2) . . ?
Se2 Re Se3 91.18(2) . . ?
Se1 Re Se3 93.76(2) . . ?
C11 Se1 Re 104.18(17) . . ?
C21 Se2 Re 105.27(17) . . ?
C31 Se3 Re 105.99(17) . . ?
O1 C1 Re 179.3(7) . . ?
O2 C2 Re 177.5(7) . . ?
O3 C3 Re 177.6(6) . . ?
N11 B N31 112.5(5) . . ?
N11 B N21 113.3(5) . . ?
N31 B N21 111.5(5) . . ?
C11 N11 C12 108.2(5) . . ?
C11 N11 B 132.0(5) . . ?
C12 N11 B 119.8(5) . . ?
C11 N12 C13 108.0(5) . . ?
C11 N12 C41 125.9(5) . . ?
C13 N12 C41 126.0(5) . . ?
C21 N21 C22 108.1(5) . . ?
C21 N21 B 132.7(5) . . ?
C22 N21 B 119.1(5) . . ?
C21 N22 C23 109.5(5) . . ?
C21 N22 C51 125.8(5) . . ?
C23 N22 C51 124.4(5) . . ?
C31 N31 C32 108.3(5) . . ?
C31 N31 B 132.6(5) . . ?
C32 N31 B 119.0(5) . . ?
C31 N32 C33 108.7(5) . . ?
C31 N32 C61 126.2(5) . . ?
C33 N32 C61 124.9(5) . . ?
N11 C11 N12 108.0(5) . . ?
N11 C11 Se1 130.3(5) . . ?
N12 C11 Se1 121.6(4) . . ?
C13 C12 N11 109.5(5) . . ?
C12 C13 N12 106.3(6) . . ?
C42 C41 C46 122.3(7) . . ?
C42 C41 N12 118.6(6) . . ?
C46 C41 N12 119.1(6) . . ?
C41 C42 C43 117.7(8) . . ?
C41 C42 C47 121.4(7) . . ?
C43 C42 C47 120.8(8) . . ?
C44 C43 C42 120.9(8) . . ?
C45 C44 C43 118.2(8) . . ?
C45 C44 C48 122.4(10) . . ?
C43 C44 C48 119.3(9) . . ?
C44 C45 C46 124.2(8) . . ?
C45 C46 C41 116.6(7) . . ?
C45 C46 C49 122.8(7) . . ?
C41 C46 C49 120.6(7) . . ?
N21 C21 N22 107.9(5) . . ?
N21 C21 Se2 130.0(4) . . ?
N22 C21 Se2 122.1(4) . . ?
C23 C22 N21 108.1(6) . . ?
C22 C23 N22 106.4(6) . . ?
C52 C51 C56 122.6(6) . . ?
C52 C51 N22 119.5(6) . . ?
C56 C51 N22 117.8(5) . . ?
C55 C56 C51 115.1(7) . . ?
C55 C56 C59 123.4(7) . . ?
C51 C56 C59 121.5(6) . . ?
C54 C55 C56 125.0(8) . . ?
C55 C54 C53 117.9(8) . . ?
C55 C54 C58 123.4(10) . . ?
C53 C54 C58 118.7(9) . . ?
C52 C53 C54 121.3(7) . . ?
C51 C52 C53 118.0(7) . . ?
C51 C52 C57 121.7(7) . . ?
C53 C52 C57 120.3(7) . . ?
N31 C31 N32 107.5(5) . . ?
N31 C31 Se3 129.7(4) . . ?
N32 C31 Se3 122.8(4) . . ?
C33 C32 N31 108.8(6) . . ?
C32 C33 N32 106.6(5) . . ?
C66 C61 C62 122.6(6) . . ?
C66 C61 N32 119.7(6) . . ?
C62 C61 N32 117.5(6) . . ?
C61 C66 C65 118.1(6) . . ?
C61 C66 C69 122.3(6) . . ?
C65 C66 C69 119.6(6) . . ?
C64 C65 C66 122.2(7) . . ?
C65 C64 C63 117.4(7) . . ?
C65 C64 C68 120.4(8) . . ?
C63 C64 C68 122.1(8) . . ?
C64 C63 C62 124.2(7) . . ?
C63 C62 C61 115.5(7) . . ?
C63 C62 C67 123.3(6) . . ?
C61 C62 C67 121.2(6) . . ?
C402 C401 C406 118.9(10) . . ?
C403 C402 C401 120.0(10) . . ?
C402 C403 C404 122.3(9) . . ?
C403 C404 C405 119.5(9) . . ?
C406 C405 C404 119.0(9) . . ?
C405 C406 C401 120.2(9) . . ?
C502 C501 C506 113(3) . . ?
C501 C502 C503 123(3) . . ?
C504 C503 C502 122(2) . . ?
C503 C504 C505 116(2) . . ?
C506 C505 C504 124.0(18) . . ?
C505 C506 C501 122(2) . . ?
C606 C601 C602 118.0(15) . . ?
C601 C602 C603 118.3(14) . . ?
C604 C603 C602 119.5(15) . . ?
C605 C604 C603 120.0(13) . . ?
C604 C605 C606 120.7(11) . . ?
C605 C606 C601 123.3(13) . . ?
C706 C701 C702 121.5(12) . . ?
C703 C702 C701 118.1(12) . . ?
C702 C703 C704 120.8(13) . . ?
C705 C704 C703 121.5(15) . . ?
C704 C705 C706 118.6(13) . . ?
C701 C706 C705 119.3(13) . . ?
C802 C801 C806 119(2) . . ?
C801 C802 C803 119(2) . . ?
C804 C803 C802 117(2) . . ?
C805 C804 C803 125(3) . . ?
C804 C805 C806 118(3) . . ?
C805 C806 C801 122(2) . . ?

_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.919
_refine_diff_density_max         2.215
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.138

# Attachment 'SEHGS10.CIF'

data_sehgs10
_database_code_depnum_ccdc_archive 'CCDC 610256'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H52 B Hg I N6 O3 Se3'
_chemical_formula_weight         1228.05

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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.8227(13)
_cell_length_b                   14.8227(13)
_cell_length_c                   37.136(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7066.1(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    5720
_cell_measurement_theta_min      2.707
_cell_measurement_theta_max      27.219

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    6.280
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.1879
_exptl_absorpt_correction_T_max  0.3665
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            16376
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         28.24
_reflns_number_total             3695
_reflns_number_gt                2728
_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 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^)+(0.0725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3695
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.003

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
Hg Hg 1.0000 1.0000 -0.198106(11) 0.03810(18) Uani 1 3 d S . .
I I 1.0000 1.0000 -0.12552(2) 0.0620(3) Uani 1 3 d S . .
Se Se 0.94504(4) 0.81599(4) -0.228455(17) 0.0353(2) Uani 1 1 d . . .
B B 1.0000 1.0000 -0.3014(3) 0.031(2) Uani 1 3 d S . .
H1 H 1.0000 1.0000 -0.335(3) 0.05(3) Uiso 1 3 d S . .
N11 N 0.8953(3) 0.9046(3) -0.29040(12) 0.0283(10) Uani 1 1 d . . .
N12 N 0.7649(3) 0.7597(3) -0.27012(13) 0.0305(10) Uani 1 1 d . . .
C11 C 0.8660(4) 0.8299(4) -0.26477(16) 0.0310(12) Uani 1 1 d . . .
C12 C 0.8075(4) 0.8797(5) -0.31156(18) 0.0387(14) Uani 1 1 d . . .
H12A H 0.8053 0.9189 -0.3311 0.046 Uiso 1 1 calc R . .
C13 C 0.7284(4) 0.7919(5) -0.29942(16) 0.0362(14) Uani 1 1 d . . .
H13A H 0.6603 0.7574 -0.3087 0.043 Uiso 1 1 calc R . .
C14 C 0.6994(4) 0.6647(4) -0.25047(16) 0.0316(12) Uani 1 1 d . . .
C15 C 0.6354(4) 0.6662(5) -0.22344(18) 0.0412(15) Uani 1 1 d . . .
C16 C 0.5666(5) 0.5725(6) -0.20733(18) 0.0527(19) Uani 1 1 d . . .
H16A H 0.5228 0.5714 -0.1888 0.063 Uiso 1 1 calc R . .
C17 C 0.5609(5) 0.4812(6) -0.2178(2) 0.0532(19) Uani 1 1 d . . .
C18 C 0.6294(5) 0.4826(5) -0.24399(19) 0.0460(16) Uani 1 1 d . . .
H18A H 0.6289 0.4207 -0.2499 0.055 Uiso 1 1 calc R . .
C19 C 0.6975(4) 0.5743(5) -0.26113(16) 0.0356(13) Uani 1 1 d . . .
C20 C 0.6435(6) 0.7668(6) -0.2117(3) 0.068(2) Uani 1 1 d . . .
H20A H 0.6910 0.8225 -0.2275 0.102 Uiso 1 1 calc R . .
H20B H 0.6696 0.7823 -0.1872 0.102 Uiso 1 1 calc R . .
H20C H 0.5753 0.7607 -0.2127 0.102 Uiso 1 1 calc R . .
C21 C 0.4821(7) 0.3785(7) -0.1989(3) 0.090(3) Uani 1 1 d . . .
H21A H 0.4867 0.3209 -0.2094 0.136 Uiso 1 1 calc R . .
H21B H 0.4121 0.3669 -0.2022 0.136 Uiso 1 1 calc R . .
H21C H 0.4981 0.3832 -0.1734 0.136 Uiso 1 1 calc R . .
C22 C 0.7715(6) 0.5769(5) -0.2894(2) 0.0548(19) Uani 1 1 d . . .
H22A H 0.8113 0.6468 -0.2991 0.082 Uiso 1 1 calc R . .
H22B H 0.7322 0.5287 -0.3086 0.082 Uiso 1 1 calc R . .
H22C H 0.8185 0.5568 -0.2787 0.082 Uiso 1 1 calc R . .
O1 O 0.8471(5) 0.8144(4) -0.01072(18) 0.0774(17) Uani 1 1 d . . .
H1A H 0.8610 0.8759 -0.0092 0.116 Uiso 1 1 calc R . .
C100 C 0.8210(11) 0.7793(10) -0.0474(3) 0.127(5) Uani 1 1 d . . .
H10A H 0.8525 0.8388 -0.0634 0.191 Uiso 1 1 calc R . .
H10B H 0.7459 0.7430 -0.0503 0.191 Uiso 1 1 calc R . .
H10C H 0.8469 0.7325 -0.0531 0.191 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
Hg 0.0362(2) 0.0362(2) 0.0420(3) 0.000 0.000 0.01808(10)
I 0.0719(4) 0.0719(4) 0.0422(5) 0.000 0.000 0.0360(2)
Se 0.0322(3) 0.0254(3) 0.0461(4) -0.0009(2) -0.0104(3) 0.0128(2)
B 0.026(3) 0.026(3) 0.042(7) 0.000 0.000 0.0129(17)
N11 0.023(2) 0.026(2) 0.034(3) -0.001(2) 0.0000(19) 0.0116(19)
N12 0.021(2) 0.025(2) 0.039(3) -0.005(2) -0.005(2) 0.0068(19)
C11 0.031(3) 0.026(3) 0.040(3) -0.002(2) -0.002(2) 0.018(2)
C12 0.031(3) 0.037(3) 0.042(4) 0.005(3) -0.010(3) 0.013(3)
C13 0.022(3) 0.040(3) 0.042(4) -0.001(3) -0.010(2) 0.012(3)
C14 0.024(3) 0.028(3) 0.034(3) 0.001(2) -0.002(2) 0.006(2)
C15 0.022(3) 0.046(4) 0.042(4) -0.005(3) 0.000(3) 0.007(3)
C16 0.035(4) 0.069(5) 0.034(4) 0.002(3) 0.007(3) 0.010(3)
C17 0.040(4) 0.049(4) 0.042(4) 0.013(3) -0.003(3) 0.001(3)
C18 0.045(4) 0.028(3) 0.051(4) 0.000(3) -0.008(3) 0.008(3)
C19 0.030(3) 0.031(3) 0.038(3) -0.001(3) -0.002(3) 0.009(3)
C20 0.054(5) 0.064(5) 0.086(6) -0.025(4) 0.016(4) 0.029(4)
C21 0.077(6) 0.049(5) 0.090(7) 0.025(5) 0.011(5) -0.010(5)
C22 0.053(4) 0.037(4) 0.063(5) -0.018(3) 0.004(4) 0.014(3)
O1 0.078(4) 0.051(3) 0.098(5) 0.019(3) 0.011(4) 0.029(3)
C100 0.190(15) 0.126(11) 0.074(8) 0.015(8) 0.011(9) 0.085(11)

_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
Hg Se 2.6742(6) 3_675 ?
Hg Se 2.6742(6) 2_765 ?
Hg Se 2.6742(6) . ?
Hg I 2.6956(10) . ?
Se C11 1.864(6) . ?
B N11 1.543(5) 3_675 ?
B N11 1.543(5) . ?
B N11 1.543(5) 2_765 ?
N11 C11 1.356(7) . ?
N11 C12 1.402(7) . ?
N12 C11 1.345(7) . ?
N12 C13 1.400(7) . ?
N12 C14 1.446(7) . ?
C12 C13 1.321(8) . ?
C14 C19 1.384(8) . ?
C14 C15 1.389(9) . ?
C15 C16 1.382(9) . ?
C15 C20 1.500(9) . ?
C16 C17 1.370(11) . ?
C17 C18 1.398(10) . ?
C17 C21 1.548(9) . ?
C18 C19 1.378(8) . ?
C19 C22 1.504(9) . ?
O1 C100 1.439(12) . ?

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
Se Hg Se 103.508(18) 3_675 2_765 ?
Se Hg Se 103.508(18) 3_675 . ?
Se Hg Se 103.508(18) 2_765 . ?
Se Hg I 114.926(16) 3_675 . ?
Se Hg I 114.926(16) 2_765 . ?
Se Hg I 114.926(16) . . ?
C11 Se Hg 94.57(17) . . ?
N11 B N11 113.2(4) 3_675 . ?
N11 B N11 113.2(4) 3_675 2_765 ?
N11 B N11 113.2(4) . 2_765 ?
C11 N11 C12 107.6(4) . . ?
C11 N11 B 134.4(5) . . ?
C12 N11 B 117.9(5) . . ?
C11 N12 C13 108.8(5) . . ?
C11 N12 C14 128.6(5) . . ?
C13 N12 C14 122.6(4) . . ?
N12 C11 N11 107.8(5) . . ?
N12 C11 Se 122.7(4) . . ?
N11 C11 Se 129.4(4) . . ?
C13 C12 N11 108.5(5) . . ?
C12 C13 N12 107.3(5) . . ?
C19 C14 C15 122.6(5) . . ?
C19 C14 N12 118.5(5) . . ?
C15 C14 N12 118.7(5) . . ?
C16 C15 C14 117.6(6) . . ?
C16 C15 C20 121.7(6) . . ?
C14 C15 C20 120.7(6) . . ?
C17 C16 C15 121.3(6) . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 C21 119.1(8) . . ?
C18 C17 C21 121.0(8) . . ?
C19 C18 C17 120.3(7) . . ?
C18 C19 C14 118.2(6) . . ?
C18 C19 C22 120.9(6) . . ?
C14 C19 C22 120.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.178

# Attachment 'SEZNS10P.CIF'

data_sezns10p
_database_code_depnum_ccdc_archive 'CCDC 610257'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H49 B I N9 Se3 Zn'
_chemical_formula_weight         1119.86

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   14.6187(14)
_cell_length_b                   14.6187(14)
_cell_length_c                   77.975(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     14431(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5437
_cell_measurement_theta_min      2.454
_cell_measurement_theta_max      27.322

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6648
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_T_max  0.7235
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            32769
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -102
_diffrn_reflns_limit_l_max       102
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         28.27
_reflns_number_total             3921
_reflns_number_gt                2834
_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 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.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 22.4 -0.9
2 -0.333 0.333 0.083 537.7 121.9
3 0.000 1.000 0.250 539.1 122.6
4 0.333 0.667 0.417 537.8 122.0
5 0.000 0.000 0.500 22.4 -0.8
6 -0.333 0.333 0.583 537.7 122.5
7 0.000 0.000 0.750 539.1 122.0
8 0.333 0.667 0.917 537.7 122.6
9 0.333 0.667 0.167 23.2 -0.8
10 0.333 0.667 0.667 23.2 -0.9
11 0.667 0.333 0.333 23.2 -0.9
12 0.667 0.333 0.833 23.2 -0.8
_platon_squeeze_details          
; The unit cell contains 36 acetonitrile molecules which
have been treated as a diffuse contribution to the overall
scattering without specific atom positions by
SQUEEZE/PLATON
;

_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^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3921
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.013

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
Zn1 Zn 0.3333 0.6667 0.018268(9) 0.04095(19) Uani 1 3 d S . .
Se1 Se 0.21301(3) 0.48705(3) 0.029578(5) 0.04486(15) Uani 1 1 d . . .
I1 I 0.3333 0.6667 -0.014539(7) 0.0704(2) Uani 1 3 d S . .
N11 N 0.3468(2) 0.5717(2) 0.06008(4) 0.0408(6) Uani 1 1 d . . .
N12 N 0.3334(2) 0.4261(2) 0.05025(4) 0.0425(7) Uani 1 1 d . . .
C11 C 0.3013(3) 0.4966(3) 0.04773(5) 0.0409(8) Uani 1 1 d . . .
C12 C 0.4107(3) 0.5484(3) 0.06983(5) 0.0482(9) Uani 1 1 d . . .
H12A H 0.4530 0.5886 0.0789 0.058 Uiso 1 1 calc R . .
C13 C 0.4020(3) 0.4578(3) 0.06405(5) 0.0501(9) Uani 1 1 d . . .
H13A H 0.4356 0.4231 0.0685 0.060 Uiso 1 1 calc R . .
C21 C 0.3021(3) 0.3303(3) 0.04088(5) 0.0441(8) Uani 1 1 d . . .
C22 C 0.3645(4) 0.3316(3) 0.02731(5) 0.0559(10) Uani 1 1 d . . .
C23 C 0.3370(4) 0.2354(4) 0.01958(5) 0.0660(12) Uani 1 1 d . . .
H23A H 0.3781 0.2343 0.0106 0.079 Uiso 1 1 calc R . .
C24 C 0.2505(5) 0.1412(4) 0.02484(7) 0.0719(14) Uani 1 1 d . . .
C25 C 0.1895(4) 0.1433(4) 0.03803(6) 0.0632(12) Uani 1 1 d . . .
H25A H 0.1314 0.0804 0.0416 0.076 Uiso 1 1 calc R . .
C26 C 0.2124(3) 0.2384(3) 0.04629(5) 0.0509(9) Uani 1 1 d . . .
C27 C 0.4559(5) 0.4345(4) 0.02085(8) 0.0887(17) Uani 1 1 d . . .
H27A H 0.4996 0.4230 0.0162 0.133 Uiso 1 1 calc R . .
H27B H 0.4896 0.4803 0.0305 0.133 Uiso 1 1 d R . .
H27C H 0.4307 0.4678 0.0130 0.133 Uiso 1 1 d R . .
C28 C 0.2244(7) 0.0384(5) 0.01584(9) 0.116(2) Uani 1 1 d . . .
H28A H 0.1878 -0.0116 0.0221 0.174 Uiso 1 1 calc R . .
H28B H 0.2882 0.0360 0.0140 0.174 Uiso 1 1 d R . .
H28C H 0.1918 0.0348 0.0050 0.174 Uiso 1 1 d R . .
C29 C 0.1411(4) 0.2386(4) 0.06017(6) 0.0670(12) Uani 1 1 d . . .
H29A H 0.1764 0.2691 0.0687 0.100 Uiso 1 1 calc R . .
H29B H 0.0891 0.1673 0.0630 0.100 Uiso 1 1 d R . .
H29C H 0.1065 0.2757 0.0562 0.100 Uiso 1 1 d R . .
B1 B 0.3333 0.6667 0.06527(10) 0.0410(15) Uani 1 3 d S . .

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
Zn1 0.0390(2) 0.0390(2) 0.0449(4) 0.000 0.000 0.01948(12)
Se1 0.0433(2) 0.0348(2) 0.0535(3) 0.00041(15) -0.01005(16) 0.01729(16)
I1 0.0778(3) 0.0778(3) 0.0557(3) 0.000 0.000 0.03889(13)
N11 0.0402(15) 0.0373(15) 0.0462(16) 0.0003(12) -0.0041(13) 0.0205(13)
N12 0.0436(16) 0.0383(15) 0.0499(16) 0.0023(13) -0.0038(13) 0.0238(13)
C11 0.0323(16) 0.0319(16) 0.056(2) 0.0047(15) -0.0015(15) 0.0138(14)
C12 0.045(2) 0.053(2) 0.050(2) -0.0058(17) -0.0105(16) 0.0267(18)
C13 0.049(2) 0.058(2) 0.052(2) 0.0020(18) -0.0077(17) 0.0335(19)
C21 0.053(2) 0.0430(19) 0.0456(19) 0.0018(15) -0.0050(16) 0.0307(17)
C22 0.068(3) 0.060(2) 0.057(2) 0.010(2) 0.004(2) 0.045(2)
C23 0.098(4) 0.083(3) 0.047(2) -0.005(2) -0.001(2) 0.067(3)
C24 0.107(4) 0.057(3) 0.070(3) -0.010(2) -0.026(3) 0.054(3)
C25 0.077(3) 0.047(2) 0.066(3) -0.005(2) -0.013(2) 0.032(2)
C26 0.060(2) 0.043(2) 0.052(2) 0.0006(17) -0.0084(19) 0.0271(18)
C27 0.096(4) 0.083(4) 0.101(4) 0.030(3) 0.045(3) 0.055(3)
C28 0.183(7) 0.084(4) 0.107(5) -0.036(4) -0.022(5) 0.087(5)
C29 0.059(3) 0.056(3) 0.071(3) 0.007(2) 0.012(2) 0.017(2)
B1 0.038(2) 0.038(2) 0.048(4) 0.000 0.000 0.0189(10)

_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
Zn1 Se1 2.4795(5) 3_565 ?
Zn1 Se1 2.4795(5) . ?
Zn1 Se1 2.4795(5) 2_665 ?
Zn1 I1 2.5581(10) . ?
Se1 C11 1.872(4) . ?
N11 C11 1.358(5) . ?
N11 C12 1.374(5) . ?
N11 B1 1.550(3) . ?
N12 C11 1.344(4) . ?
N12 C13 1.383(5) . ?
N12 C21 1.437(5) . ?
C12 C13 1.343(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C21 C26 1.393(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.392(6) . ?
C22 C27 1.514(7) . ?
C23 C24 1.386(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(7) . ?
C24 C28 1.524(7) . ?
C25 C26 1.412(6) . ?
C25 H25A 0.9300 . ?
C26 C29 1.504(6) . ?
C27 H27A 0.8200 . ?
C27 H27B 0.9598 . ?
C27 H27C 0.9605 . ?
C28 H28A 0.8200 . ?
C28 H28B 0.9615 . ?
C28 H28C 0.9613 . ?
C29 H29A 0.8200 . ?
C29 H29B 0.9601 . ?
C29 H29C 0.9599 . ?
B1 N11 1.550(3) 3_565 ?
B1 N11 1.550(3) 2_665 ?

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
Se1 Zn1 Se1 108.074(19) 3_565 . ?
Se1 Zn1 Se1 108.074(19) 3_565 2_665 ?
Se1 Zn1 Se1 108.074(19) . 2_665 ?
Se1 Zn1 I1 110.835(18) 3_565 . ?
Se1 Zn1 I1 110.835(18) . . ?
Se1 Zn1 I1 110.835(18) 2_665 . ?
C11 Se1 Zn1 95.30(10) . . ?
C11 N11 C12 108.1(3) . . ?
C11 N11 B1 132.7(3) . . ?
C12 N11 B1 119.0(3) . . ?
C11 N12 C13 109.3(3) . . ?
C11 N12 C21 127.6(3) . . ?
C13 N12 C21 123.1(3) . . ?
N11 C11 N12 107.3(3) . . ?
N11 C11 Se1 129.6(3) . . ?
N12 C11 Se1 123.1(3) . . ?
C13 C12 N11 108.6(3) . . ?
C13 C12 H12A 125.7 . . ?
N11 C12 H12A 125.7 . . ?
C12 C13 N12 106.6(3) . . ?
C12 C13 H13A 126.7 . . ?
N12 C13 H13A 126.7 . . ?
C26 C21 C22 122.6(4) . . ?
C26 C21 N12 118.2(3) . . ?
C22 C21 N12 119.1(3) . . ?
C21 C22 C23 117.4(4) . . ?
C21 C22 C27 120.9(4) . . ?
C23 C22 C27 121.7(4) . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C28 121.5(5) . . ?
C23 C24 C28 119.9(5) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C21 C26 C25 117.2(4) . . ?
C21 C26 C29 122.4(4) . . ?
C25 C26 C29 120.4(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C22 C27 H27C 110.1 . . ?
H27A C27 H27C 111.2 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 105.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 113.4 . . ?
H28B C28 H28C 109.3 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.8 . . ?
H29A C29 H29B 110.2 . . ?
C26 C29 H29C 109.3 . . ?
H29A C29 H29C 108.6 . . ?
H29B C29 H29C 109.5 . . ?
N11 B1 N11 113.4(2) 3_565 2_665 ?
N11 B1 N11 113.4(2) 3_565 . ?
N11 B1 N11 113.4(2) 2_665 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.101

# Attachment 'TMRES20.CIF'

data_tmres20
_database_code_depnum_ccdc_archive 'CCDC 610258'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H64 B N6 O3 Re S3'
_chemical_formula_weight         1246.39

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'
B B 0.0013 0.0007 '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'
Re Re -1.0185 7.2310 '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                   10.1948(9)
_cell_length_b                   21.590(2)
_cell_length_c                   27.969(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.845(2)
_cell_angle_gamma                90.00
_cell_volume                     6112.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    3878
_cell_measurement_theta_min      2.263
_cell_measurement_theta_max      18.771

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_T_max  0.8146
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            42051
_diffrn_reflns_av_R_equivalents  0.1817
_diffrn_reflns_av_sigmaI/netI    0.3243
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         28.32
_reflns_number_total             14302
_reflns_number_gt                4899
_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 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^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00167(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         14302
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2523
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.006
_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
Re Re -1.65357(4) 0.23270(2) 0.690650(16) 0.04167(16) Uani 1 1 d . . .
S1 S -1.6310(2) 0.26330(14) 0.60515(9) 0.0472(7) Uani 1 1 d . . .
S2 S -1.4124(3) 0.20320(13) 0.70731(10) 0.0492(8) Uani 1 1 d . . .
S3 S -1.6060(3) 0.34386(12) 0.71749(9) 0.0447(7) Uani 1 1 d . . .
C1 C -1.8369(12) 0.2503(4) 0.6788(4) 0.055(3) Uani 1 1 d . . .
O1 O -1.9508(8) 0.2594(4) 0.6712(3) 0.095(3) Uani 1 1 d . . .
C2 C -1.6749(9) 0.2072(5) 0.7525(4) 0.048(3) Uani 1 1 d . . .
O2 O -1.6927(7) 0.1893(4) 0.7913(3) 0.070(2) Uani 1 1 d . . .
C3 C -1.6799(9) 0.1519(5) 0.6724(4) 0.047(3) Uani 1 1 d . . .
O3 O -1.7003(8) 0.0987(4) 0.6578(3) 0.090(3) Uani 1 1 d . . .
B B -1.3414(13) 0.3384(6) 0.6479(5) 0.051(4) Uani 1 1 d . . .
H1 H -1.233(8) 0.367(3) 0.638(3) 0.04(2) Uiso 1 1 d . . .
N11 N -1.3598(8) 0.2837(4) 0.6145(3) 0.045(2) Uani 1 1 d . . .
N12 N -1.4334(8) 0.2099(4) 0.5639(3) 0.049(2) Uani 1 1 d . . .
N21 N -1.2986(8) 0.3197(4) 0.7016(3) 0.049(2) Uani 1 1 d . . .
N22 N -1.2581(8) 0.2732(4) 0.7713(3) 0.046(2) Uani 1 1 d . . .
N31 N -1.4648(8) 0.3815(4) 0.6437(3) 0.048(2) Uani 1 1 d . . .
N32 N -1.6479(8) 0.4312(4) 0.6477(3) 0.048(2) Uani 1 1 d . . .
C11 C -1.4669(10) 0.2520(5) 0.5967(4) 0.045(3) Uani 1 1 d . . .
C12 C -1.2528(11) 0.2566(6) 0.5946(4) 0.065(4) Uani 1 1 d . . .
H12A H -1.1638 0.2683 0.6016 0.078 Uiso 1 1 calc R . .
C13 C -1.2965(10) 0.2134(5) 0.5652(4) 0.056(3) Uani 1 1 d . . .
H13A H -1.2445 0.1882 0.5475 0.067 Uiso 1 1 calc R . .
C41 C -1.5188(10) 0.1661(5) 0.5389(4) 0.044(3) Uani 1 1 d . . .
C42 C -1.5984(11) 0.1844(6) 0.4976(4) 0.050(3) Uani 1 1 d . . .
C43 C -1.6792(12) 0.1407(9) 0.4732(5) 0.084(5) Uani 1 1 d . . .
H16A H -1.7356 0.1526 0.4456 0.100 Uiso 1 1 calc R . .
C44 C -1.6790(14) 0.0797(8) 0.4884(6) 0.087(5) Uani 1 1 d . . .
C45 C -1.5958(15) 0.0635(6) 0.5303(6) 0.086(4) Uani 1 1 d . . .
H18A H -1.5947 0.0225 0.5415 0.103 Uiso 1 1 calc R . .
C46 C -1.5192(11) 0.1054(6) 0.5541(5) 0.057(3) Uani 1 1 d . . .
C21 C -1.3231(9) 0.2678(6) 0.7266(4) 0.048(3) Uani 1 1 d . . .
C22 C -1.2158(12) 0.3575(6) 0.7325(5) 0.066(4) Uani 1 1 d . . .
H22A H -1.1822 0.3962 0.7247 0.079 Uiso 1 1 calc R . .
C23 C -1.1924(11) 0.3291(5) 0.7751(5) 0.062(3) Uani 1 1 d . . .
H23A H -1.1407 0.3444 0.8026 0.075 Uiso 1 1 calc R . .
C51 C -1.2509(10) 0.2284(6) 0.8080(4) 0.048(3) Uani 1 1 d . . .
C52 C -1.1534(11) 0.1835(6) 0.8099(4) 0.063(3) Uani 1 1 d . . .
C53 C -1.1455(13) 0.1397(5) 0.8482(5) 0.072(4) Uani 1 1 d . . .
H26A H -1.0781 0.1097 0.8508 0.087 Uiso 1 1 calc R . .
C54 C -1.2327(16) 0.1405(7) 0.8809(5) 0.076(4) Uani 1 1 d . . .
C55 C -1.3283(13) 0.1837(7) 0.8768(4) 0.063(4) Uani 1 1 d . . .
H28A H -1.3912 0.1823 0.8988 0.076 Uiso 1 1 calc R . .
C56 C -1.3397(10) 0.2296(6) 0.8426(4) 0.052(3) Uani 1 1 d . . .
C31 C -1.5710(10) 0.3851(5) 0.6673(4) 0.046(3) Uani 1 1 d . . .
C32 C -1.4783(11) 0.4262(5) 0.6067(4) 0.057(3) Uani 1 1 d . . .
H32A H -1.4187 0.4336 0.5842 0.068 Uiso 1 1 calc R . .
C33 C -1.5924(13) 0.4562(5) 0.6096(4) 0.065(3) Uani 1 1 d . . .
H33A H -1.6278 0.4884 0.5894 0.078 Uiso 1 1 calc R . .
C61 C -1.7662(11) 0.4558(5) 0.6664(4) 0.048(3) Uani 1 1 d . . .
C62 C -1.7533(12) 0.5007(5) 0.7013(4) 0.056(3) Uani 1 1 d . . .
C63 C -1.8670(15) 0.5258(5) 0.7167(5) 0.074(4) Uani 1 1 d . . .
H36A H -1.8600 0.5549 0.7419 0.089 Uiso 1 1 calc R . .
C64 C -1.9894(13) 0.5080(6) 0.6951(5) 0.068(4) Uani 1 1 d . . .
C65 C -1.9997(12) 0.4638(5) 0.6591(4) 0.066(4) Uani 1 1 d . . .
H38A H -2.0838 0.4513 0.6450 0.079 Uiso 1 1 calc R . .
C66 C -1.8879(11) 0.4377(5) 0.6434(4) 0.052(3) Uani 1 1 d . . .
C47 C -1.5998(12) 0.2498(5) 0.4798(4) 0.082(4) Uani 1 1 d . . .
H10A H -1.5458 0.2754 0.5029 0.123 Uiso 1 1 calc R . .
H10B H -1.6898 0.2653 0.4759 0.123 Uiso 1 1 calc R . .
H10C H -1.5648 0.2512 0.4490 0.123 Uiso 1 1 calc R . .
C48 C -1.7745(13) 0.0311(7) 0.4618(5) 0.149(8) Uani 1 1 d . . .
H10D H -1.7650 -0.0081 0.4788 0.224 Uiso 1 1 calc R . .
H10E H -1.7531 0.0256 0.4292 0.224 Uiso 1 1 calc R . .
H10F H -1.8649 0.0456 0.4609 0.224 Uiso 1 1 calc R . .
C49 C -1.4301(13) 0.0858(5) 0.5993(4) 0.087(4) Uani 1 1 d . . .
H10G H -1.3947 0.1224 0.6164 0.130 Uiso 1 1 calc R . .
H10H H -1.3581 0.0607 0.5902 0.130 Uiso 1 1 calc R . .
H10I H -1.4810 0.0619 0.6199 0.130 Uiso 1 1 calc R . .
C57 C -1.0592(10) 0.1820(5) 0.7723(4) 0.068(4) Uani 1 1 d . . .
H20A H -1.0837 0.2138 0.7484 0.102 Uiso 1 1 calc R . .
H20B H -1.0633 0.1417 0.7569 0.102 Uiso 1 1 calc R . .
H20C H -0.9701 0.1895 0.7875 0.102 Uiso 1 1 calc R . .
C58 C -1.2161(13) 0.0913(6) 0.9215(5) 0.103(5) Uani 1 1 d . . .
H20D H -1.1420 0.0646 0.9171 0.154 Uiso 1 1 calc R . .
H20E H -1.2960 0.0667 0.9204 0.154 Uiso 1 1 calc R . .
H20F H -1.1999 0.1119 0.9525 0.154 Uiso 1 1 calc R . .
C59 C -1.4434(11) 0.2807(6) 0.8414(4) 0.084(4) Uani 1 1 d . . .
H20G H -1.4960 0.2749 0.8678 0.126 Uiso 1 1 calc R . .
H20H H -1.5003 0.2791 0.8111 0.126 Uiso 1 1 calc R . .
H20I H -1.3998 0.3207 0.8446 0.126 Uiso 1 1 calc R . .
C67 C -1.6177(13) 0.5196(5) 0.7254(4) 0.087(4) Uani 1 1 d . . .
H30A H -1.6274 0.5517 0.7489 0.131 Uiso 1 1 calc R . .
H30B H -1.5652 0.5351 0.7013 0.131 Uiso 1 1 calc R . .
H30C H -1.5742 0.4840 0.7413 0.131 Uiso 1 1 calc R . .
C68 C -2.1113(12) 0.5355(6) 0.7132(5) 0.107(5) Uani 1 1 d . . .
H30D H -2.0848 0.5621 0.7405 0.160 Uiso 1 1 calc R . .
H30E H -2.1668 0.5024 0.7228 0.160 Uiso 1 1 calc R . .
H30F H -2.1601 0.5595 0.6877 0.160 Uiso 1 1 calc R . .
C69 C -1.9028(11) 0.3916(6) 0.6025(4) 0.082(4) Uani 1 1 d . . .
H30G H -1.9958 0.3863 0.5911 0.123 Uiso 1 1 calc R . .
H30H H -1.8655 0.3522 0.6137 0.123 Uiso 1 1 calc R . .
H30I H -1.8568 0.4068 0.5764 0.123 Uiso 1 1 calc R . .
C401 C -1.191(3) 0.4239(11) 0.4907(8) 0.164(10) Uani 1 1 d . . .
H40A H -1.1663 0.4386 0.5221 0.197 Uiso 1 1 calc R . .
C402 C -1.303(2) 0.3877(10) 0.4812(7) 0.146(8) Uani 1 1 d . . .
H40C H -1.3576 0.3790 0.5051 0.176 Uiso 1 1 calc R . .
C403 C -1.3297(15) 0.3646(7) 0.4350(7) 0.116(6) Uani 1 1 d . . .
H40D H -1.4058 0.3406 0.4265 0.139 Uiso 1 1 calc R . .
C404 C -1.248(2) 0.3764(7) 0.4031(5) 0.099(6) Uani 1 1 d . . .
H40E H -1.2645 0.3591 0.3721 0.119 Uiso 1 1 calc R . .
C405 C -1.142(2) 0.4130(10) 0.4142(8) 0.116(8) Uani 1 1 d . . .
H40F H -1.0833 0.4209 0.3915 0.140 Uiso 1 1 calc R . .
C406 C -1.123(2) 0.4374(10) 0.4575(10) 0.132(9) Uani 1 1 d . . .
H40B H -1.0547 0.4665 0.4640 0.158 Uiso 1 1 calc R . .
C501 C -1.4575(14) 0.0992(9) 0.3784(5) 0.088(5) Uani 1 1 d . . .
H50A H -1.4995 0.0766 0.4010 0.106 Uiso 1 1 calc R . .
C502 C -1.4164(15) 0.0687(7) 0.3387(7) 0.107(6) Uani 1 1 d . . .
H50B H -1.4327 0.0261 0.3341 0.129 Uiso 1 1 calc R . .
C503 C -1.3518(16) 0.1015(9) 0.3063(6) 0.110(5) Uani 1 1 d . . .
H50D H -1.3185 0.0813 0.2805 0.132 Uiso 1 1 calc R . .
C504 C -1.3372(12) 0.1632(7) 0.3124(5) 0.074(4) Uani 1 1 d . . .
H50E H -1.3005 0.1866 0.2889 0.089 Uiso 1 1 calc R . .
C505 C -1.3739(13) 0.1920(6) 0.3512(5) 0.087(4) Uani 1 1 d . . .
H50F H -1.3560 0.2345 0.3557 0.104 Uiso 1 1 calc R . .
C506 C -1.4380(14) 0.1600(8) 0.3846(5) 0.085(4) Uani 1 1 d . . .
H50G H -1.4669 0.1806 0.4111 0.102 Uiso 1 1 calc R . .
C601 C -1.604(3) 0.3555(16) 0.9700(11) 0.148(12) Uani 1 1 d . . .
H60A H -1.6549 0.3846 0.9508 0.178 Uiso 1 1 calc R . .
C602 C -1.518(3) 0.3726(11) 1.0115(13) 0.134(8) Uani 1 1 d . . .
H60B H -1.5091 0.4140 1.0216 0.161 Uiso 1 1 calc R . .
C603 C -1.4448(16) 0.3250(17) 1.0370(7) 0.114(7) Uani 1 1 d . . .
H60C H -1.3851 0.3345 1.0643 0.136 Uiso 1 1 calc R . .
C604 C -1.461(2) 0.2662(12) 1.0222(9) 0.110(6) Uani 1 1 d . . .
H60D H -1.4138 0.2346 1.0399 0.133 Uiso 1 1 calc R . .
C605 C -1.540(2) 0.2520(11) 0.9845(10) 0.134(9) Uani 1 1 d . . .
H60E H -1.5486 0.2108 0.9739 0.161 Uiso 1 1 calc R . .
C606 C -1.608(2) 0.2971(17) 0.9608(8) 0.139(11) Uani 1 1 d . . .
H60F H -1.6672 0.2848 0.9341 0.166 Uiso 1 1 calc R . .
C701 C -1.3242(11) 0.5071(13) 0.8149(4) 0.165(10) Uani 1 1 d G . .
H70A H -1.2501 0.5038 0.7981 0.198 Uiso 1 1 calc R . .
C702 C -1.396(2) 0.4545(8) 0.8240(5) 0.142(7) Uani 1 1 d G . .
H70B H -1.3704 0.4156 0.8132 0.170 Uiso 1 1 calc R . .
C703 C -1.5056(18) 0.4595(7) 0.8489(6) 0.128(6) Uani 1 1 d G . .
H70C H -1.5542 0.4239 0.8550 0.153 Uiso 1 1 calc R . .
C704 C -1.5436(11) 0.5171(11) 0.8648(4) 0.115(6) Uani 1 1 d G . .
H70D H -1.6177 0.5204 0.8816 0.138 Uiso 1 1 calc R . .
C705 C -1.472(2) 0.5697(6) 0.8557(5) 0.183(13) Uani 1 1 d G . .
H70E H -1.4974 0.6086 0.8665 0.219 Uiso 1 1 calc R . .
C706 C -1.3622(18) 0.5647(9) 0.8308(6) 0.195(14) Uani 1 1 d G . .
H70F H -1.3136 0.6003 0.8247 0.234 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
Re 0.0338(2) 0.0421(3) 0.0496(3) 0.0003(3) 0.00736(17) -0.0049(3)
S1 0.0383(15) 0.0573(18) 0.0472(16) -0.0038(17) 0.0094(12) -0.0043(15)
S2 0.0386(17) 0.0443(18) 0.063(2) -0.0068(15) -0.0023(14) -0.0033(14)
S3 0.0528(18) 0.0358(17) 0.0467(17) -0.0059(14) 0.0105(14) -0.0045(14)
C1 0.061(8) 0.037(9) 0.065(8) 0.010(5) -0.003(6) -0.029(6)
O1 0.041(5) 0.143(9) 0.099(7) 0.029(6) 0.004(5) 0.007(6)
C2 0.022(6) 0.057(8) 0.066(9) -0.015(6) 0.010(6) -0.005(5)
O2 0.073(6) 0.079(6) 0.062(6) 0.006(5) 0.028(5) -0.005(4)
C3 0.035(7) 0.047(8) 0.059(8) -0.004(6) 0.004(6) -0.017(6)
O3 0.073(7) 0.079(7) 0.120(8) -0.022(6) 0.023(5) -0.031(5)
B 0.047(9) 0.046(9) 0.062(10) 0.005(8) 0.021(7) -0.013(7)
N11 0.032(5) 0.052(7) 0.050(6) -0.010(5) -0.004(4) -0.007(4)
N12 0.037(6) 0.053(7) 0.059(6) -0.008(5) 0.014(5) 0.006(4)
N21 0.024(5) 0.043(6) 0.080(8) 0.002(6) 0.007(5) -0.005(4)
N22 0.044(5) 0.046(6) 0.044(6) -0.011(6) -0.016(4) -0.012(5)
N31 0.047(6) 0.048(6) 0.048(6) -0.011(5) 0.005(5) -0.005(5)
N32 0.043(6) 0.045(6) 0.062(7) 0.002(5) 0.022(5) -0.005(5)
C11 0.043(7) 0.050(9) 0.041(6) 0.005(5) 0.007(5) 0.003(5)
C12 0.040(7) 0.088(11) 0.071(9) -0.025(8) 0.017(6) -0.007(7)
C13 0.034(7) 0.068(10) 0.067(9) 0.003(7) 0.011(6) 0.009(6)
C41 0.038(7) 0.056(8) 0.040(7) -0.026(6) 0.011(6) -0.015(6)
C42 0.043(7) 0.076(10) 0.030(7) -0.017(7) 0.000(6) 0.001(7)
C43 0.045(9) 0.143(16) 0.064(10) -0.030(11) 0.011(7) 0.018(10)
C44 0.064(11) 0.106(14) 0.092(13) -0.054(12) 0.015(9) 0.003(11)
C45 0.091(12) 0.057(10) 0.116(14) -0.028(10) 0.039(10) 0.000(9)
C46 0.054(8) 0.036(8) 0.081(10) -0.025(7) 0.004(7) -0.007(7)
C21 0.037(6) 0.053(7) 0.054(7) -0.020(8) -0.001(5) 0.019(7)
C22 0.058(9) 0.066(10) 0.073(10) -0.001(8) 0.007(7) -0.018(7)
C23 0.050(8) 0.050(9) 0.083(10) -0.021(8) -0.006(7) -0.007(7)
C51 0.044(7) 0.047(7) 0.052(7) -0.013(7) -0.002(6) 0.007(7)
C52 0.054(9) 0.061(9) 0.075(10) -0.036(8) 0.007(7) -0.016(7)
C53 0.074(10) 0.030(8) 0.113(12) 0.008(8) 0.009(9) -0.008(7)
C54 0.086(12) 0.067(11) 0.069(11) 0.006(8) -0.016(9) -0.019(9)
C55 0.063(9) 0.074(11) 0.052(9) -0.025(8) -0.001(7) -0.011(8)
C56 0.041(7) 0.063(8) 0.049(7) -0.003(8) -0.007(6) 0.010(7)
C31 0.036(7) 0.047(8) 0.055(8) 0.006(6) 0.007(6) 0.007(6)
C32 0.061(9) 0.035(8) 0.079(9) 0.010(7) 0.031(7) -0.003(6)
C33 0.080(10) 0.047(8) 0.072(9) -0.008(7) 0.017(8) -0.007(7)
C61 0.043(8) 0.054(8) 0.047(7) -0.013(6) 0.004(6) -0.015(6)
C62 0.072(9) 0.043(8) 0.056(8) -0.006(6) 0.017(7) -0.015(7)
C63 0.117(13) 0.027(8) 0.084(10) 0.008(7) 0.044(10) 0.016(8)
C64 0.059(10) 0.049(9) 0.101(12) 0.027(8) 0.027(9) 0.025(8)
C65 0.061(9) 0.052(9) 0.087(10) 0.003(7) 0.016(8) 0.015(7)
C66 0.041(8) 0.050(8) 0.066(9) 0.021(7) 0.010(7) 0.011(6)
C47 0.109(11) 0.077(12) 0.054(8) 0.027(7) -0.018(7) 0.034(8)
C48 0.100(12) 0.184(17) 0.167(16) -0.140(14) 0.029(11) -0.053(12)
C49 0.123(12) 0.051(9) 0.084(11) -0.010(7) 0.005(9) 0.032(8)
C57 0.052(8) 0.067(9) 0.084(10) -0.006(7) 0.006(7) 0.011(6)
C58 0.121(13) 0.085(12) 0.102(12) 0.001(10) 0.009(10) -0.006(9)
C59 0.070(9) 0.104(12) 0.080(10) -0.013(8) 0.017(7) 0.016(8)
C67 0.115(12) 0.055(9) 0.092(10) -0.013(7) 0.013(9) -0.022(8)
C68 0.097(12) 0.090(11) 0.140(14) 0.016(9) 0.041(10) 0.029(9)
C69 0.063(9) 0.087(11) 0.089(11) -0.009(9) -0.014(8) 0.009(7)
C401 0.24(3) 0.15(2) 0.089(18) -0.020(15) -0.038(19) -0.048(19)
C402 0.19(2) 0.18(2) 0.080(15) -0.018(13) 0.078(15) -0.017(16)
C403 0.087(12) 0.172(18) 0.093(14) -0.012(13) 0.029(11) -0.041(11)
C404 0.175(19) 0.071(12) 0.052(10) 0.012(9) 0.023(13) 0.023(12)
C405 0.127(19) 0.105(18) 0.127(19) 0.057(15) 0.054(16) 0.035(13)
C406 0.114(17) 0.121(18) 0.15(2) 0.043(19) -0.026(18) -0.047(13)
C501 0.089(11) 0.089(13) 0.091(12) 0.031(10) 0.028(9) 0.000(10)
C502 0.086(12) 0.057(11) 0.181(19) 0.001(12) 0.022(12) 0.000(9)
C503 0.095(12) 0.105(14) 0.138(15) -0.043(14) 0.049(10) 0.026(13)
C504 0.061(8) 0.089(11) 0.076(10) -0.002(10) 0.019(7) -0.007(10)
C505 0.098(12) 0.077(11) 0.083(11) -0.032(10) 0.004(9) -0.007(9)
C506 0.096(12) 0.102(14) 0.061(10) 0.008(10) 0.021(8) 0.019(10)
C601 0.11(2) 0.21(3) 0.13(2) 0.07(2) 0.045(18) 0.00(2)
C602 0.091(17) 0.117(19) 0.21(3) -0.03(2) 0.095(17) -0.014(15)
C603 0.046(11) 0.17(2) 0.123(15) 0.004(18) 0.011(10) -0.014(15)
C604 0.088(15) 0.12(2) 0.13(2) 0.034(16) 0.039(14) -0.007(14)
C605 0.081(14) 0.22(3) 0.102(16) -0.027(19) 0.000(11) 0.033(16)
C606 0.086(16) 0.26(4) 0.062(13) 0.01(2) -0.012(10) 0.00(2)
C701 0.126(18) 0.24(3) 0.129(17) 0.06(2) 0.008(14) -0.01(2)
C702 0.13(2) 0.15(2) 0.143(18) -0.019(14) 0.026(14) 0.026(16)
C703 0.140(19) 0.091(16) 0.146(18) -0.002(12) -0.011(14) 0.003(12)
C704 0.083(13) 0.164(19) 0.097(13) 0.013(15) 0.006(10) 0.050(15)
C705 0.31(4) 0.100(19) 0.12(2) -0.017(14) -0.05(2) 0.01(2)
C706 0.16(3) 0.27(4) 0.13(2) 0.04(2) -0.09(2) -0.06(2)

_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
Re C3 1.828(11) . ?
Re C2 1.851(12) . ?
Re C1 1.897(12) . ?
Re S1 2.518(2) . ?
Re S2 2.529(3) . ?
Re S3 2.544(3) . ?
S1 C11 1.735(10) . ?
S2 C21 1.717(12) . ?
S3 C31 1.735(10) . ?
C1 O1 1.172(11) . ?
C2 O2 1.187(11) . ?
C3 O3 1.229(11) . ?
B N11 1.503(14) . ?
B N31 1.557(15) . ?
B N21 1.567(15) . ?
N11 C11 1.334(11) . ?
N11 C12 1.410(12) . ?
N12 C11 1.363(11) . ?
N12 C13 1.394(12) . ?
N12 C41 1.413(11) . ?
N21 C21 1.358(12) . ?
N21 C22 1.397(13) . ?
N22 C21 1.348(11) . ?
N22 C23 1.377(12) . ?
N22 C51 1.409(12) . ?
N31 C31 1.336(11) . ?
N31 C32 1.411(12) . ?
N32 C31 1.343(11) . ?
N32 C33 1.375(12) . ?
N32 C61 1.470(12) . ?
C12 C13 1.288(13) . ?
C41 C46 1.378(14) . ?
C41 C42 1.387(14) . ?
C42 C43 1.378(16) . ?
C42 C47 1.498(14) . ?
C43 C44 1.384(17) . ?
C44 C45 1.407(18) . ?
C44 C48 1.558(17) . ?
C45 C46 1.321(15) . ?
C46 C49 1.526(14) . ?
C22 C23 1.334(14) . ?
C51 C52 1.385(14) . ?
C51 C56 1.401(13) . ?
C52 C53 1.423(15) . ?
C52 C57 1.506(13) . ?
C53 C54 1.349(16) . ?
C54 C55 1.343(16) . ?
C54 C58 1.550(16) . ?
C55 C56 1.374(15) . ?
C56 C59 1.526(14) . ?
C32 C33 1.342(14) . ?
C61 C62 1.371(13) . ?
C61 C66 1.383(13) . ?
C62 C63 1.395(14) . ?
C62 C67 1.519(14) . ?
C63 C64 1.375(16) . ?
C64 C65 1.382(15) . ?
C64 C68 1.517(15) . ?
C65 C66 1.389(13) . ?
C66 C69 1.511(14) . ?
C401 C406 1.26(2) . ?
C401 C402 1.38(2) . ?
C402 C403 1.382(19) . ?
C403 C404 1.314(18) . ?
C404 C405 1.35(2) . ?
C405 C406 1.31(2) . ?
C501 C506 1.337(16) . ?
C501 C502 1.398(18) . ?
C502 C503 1.378(19) . ?
C503 C504 1.350(16) . ?
C504 C505 1.342(15) . ?
C505 C506 1.388(16) . ?
C601 C606 1.29(3) . ?
C601 C602 1.42(3) . ?
C602 C603 1.41(2) . ?
C603 C604 1.34(2) . ?
C604 C605 1.28(2) . ?
C605 C606 1.33(3) . ?
C701 C702 1.3900 . ?
C701 C706 1.3900 . ?
C702 C703 1.3900 . ?
C703 C704 1.3900 . ?
C704 C705 1.3900 . ?
C705 C706 1.3900 . ?

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
C3 Re C2 87.0(4) . . ?
C3 Re C1 91.9(4) . . ?
C2 Re C1 90.0(4) . . ?
C3 Re S1 90.7(3) . . ?
C2 Re S1 177.4(3) . . ?
C1 Re S1 88.9(3) . . ?
C3 Re S2 85.3(3) . . ?
C2 Re S2 88.5(3) . . ?
C1 Re S2 176.9(3) . . ?
S1 Re S2 92.55(9) . . ?
C3 Re S3 177.3(3) . . ?
C2 Re S3 92.5(3) . . ?
C1 Re S3 90.7(3) . . ?
S1 Re S3 89.82(9) . . ?
S2 Re S3 92.08(9) . . ?
C11 S1 Re 107.0(3) . . ?
C21 S2 Re 108.7(3) . . ?
C31 S3 Re 107.2(4) . . ?
O1 C1 Re 178.1(10) . . ?
O2 C2 Re 177.3(9) . . ?
O3 C3 Re 176.5(10) . . ?
N11 B N31 112.5(10) . . ?
N11 B N21 113.1(9) . . ?
N31 B N21 110.9(9) . . ?
C11 N11 C12 106.0(9) . . ?
C11 N11 B 132.2(9) . . ?
C12 N11 B 121.8(9) . . ?
C11 N12 C13 106.1(9) . . ?
C11 N12 C41 126.2(8) . . ?
C13 N12 C41 127.2(9) . . ?
C21 N21 C22 107.4(10) . . ?
C21 N21 B 131.2(9) . . ?
C22 N21 B 121.3(10) . . ?
C21 N22 C23 109.2(10) . . ?
C21 N22 C51 126.4(10) . . ?
C23 N22 C51 124.3(10) . . ?
C31 N31 C32 108.0(9) . . ?
C31 N31 B 133.9(10) . . ?
C32 N31 B 118.1(9) . . ?
C31 N32 C33 109.5(9) . . ?
C31 N32 C61 125.8(9) . . ?
C33 N32 C61 124.4(10) . . ?
N11 C11 N12 109.6(8) . . ?
N11 C11 S1 129.5(8) . . ?
N12 C11 S1 120.6(8) . . ?
C13 C12 N11 109.2(10) . . ?
C12 C13 N12 108.9(10) . . ?
C46 C41 C42 120.3(11) . . ?
C46 C41 N12 120.5(11) . . ?
C42 C41 N12 119.2(11) . . ?
C43 C42 C41 118.3(12) . . ?
C43 C42 C47 119.9(12) . . ?
C41 C42 C47 121.8(11) . . ?
C42 C43 C44 121.3(14) . . ?
C43 C44 C45 118.1(14) . . ?
C43 C44 C48 121.1(17) . . ?
C45 C44 C48 120.7(17) . . ?
C46 C45 C44 120.7(15) . . ?
C45 C46 C41 121.3(13) . . ?
C45 C46 C49 119.0(13) . . ?
C41 C46 C49 119.7(11) . . ?
N22 C21 N21 107.7(10) . . ?
N22 C21 S2 123.1(10) . . ?
N21 C21 S2 129.2(8) . . ?
C23 C22 N21 108.2(11) . . ?
C22 C23 N22 107.5(11) . . ?
C52 C51 C56 120.5(12) . . ?
C52 C51 N22 118.9(10) . . ?
C56 C51 N22 120.6(10) . . ?
C51 C52 C53 118.0(11) . . ?
C51 C52 C57 120.1(12) . . ?
C53 C52 C57 121.9(12) . . ?
C54 C53 C52 121.2(13) . . ?
C55 C54 C53 118.9(13) . . ?
C55 C54 C58 123.5(15) . . ?
C53 C54 C58 117.7(14) . . ?
C54 C55 C56 124.1(13) . . ?
C55 C56 C51 117.3(11) . . ?
C55 C56 C59 122.6(11) . . ?
C51 C56 C59 120.1(11) . . ?
N31 C31 N32 108.0(9) . . ?
N31 C31 S3 128.8(9) . . ?
N32 C31 S3 123.0(8) . . ?
C33 C32 N31 107.2(10) . . ?
C32 C33 N32 107.3(11) . . ?
C62 C61 C66 122.3(11) . . ?
C62 C61 N32 119.7(10) . . ?
C66 C61 N32 117.5(9) . . ?
C61 C62 C63 118.9(12) . . ?
C61 C62 C67 120.7(11) . . ?
C63 C62 C67 120.2(12) . . ?
C64 C63 C62 119.9(12) . . ?
C63 C64 C65 120.0(11) . . ?
C63 C64 C68 118.7(14) . . ?
C65 C64 C68 121.2(13) . . ?
C64 C65 C66 121.1(12) . . ?
C61 C66 C65 117.6(12) . . ?
C61 C66 C69 122.8(10) . . ?
C65 C66 C69 119.6(11) . . ?
C406 C401 C402 120(2) . . ?
C401 C402 C403 116.9(18) . . ?
C404 C403 C402 119.6(16) . . ?
C403 C404 C405 120.8(17) . . ?
C406 C405 C404 118(2) . . ?
C401 C406 C405 124(2) . . ?
C506 C501 C502 120.8(14) . . ?
C503 C502 C501 119.5(15) . . ?
C504 C503 C502 118.6(15) . . ?
C505 C504 C503 121.5(15) . . ?
C504 C505 C506 120.9(14) . . ?
C501 C506 C505 118.4(13) . . ?
C606 C601 C602 115(3) . . ?
C603 C602 C601 118(2) . . ?
C604 C603 C602 120(2) . . ?
C605 C604 C603 121(2) . . ?
C604 C605 C606 118(3) . . ?
C601 C606 C605 128(3) . . ?
C702 C701 C706 120.0 . . ?
C703 C702 C701 120.0 . . ?
C704 C703 C702 120.0 . . ?
C703 C704 C705 120.0 . . ?
C706 C705 C704 120.0 . . ?
C705 C706 C701 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.141

# Attachment 'TSE2CU2.CIF'

data_tse2cu2
_database_code_depnum_ccdc_archive 'CCDC 610259'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H98 B2 Cu2 N18 Se6'
_chemical_formula_weight         1982.26

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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.111(3)
_cell_length_b                   13.614(3)
_cell_length_c                   15.098(3)
_cell_angle_alpha                69.291(4)
_cell_angle_beta                 81.177(3)
_cell_angle_gamma                63.195(4)
_cell_volume                     2249.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    263(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      263(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            9128
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         23.26
_reflns_number_total             5974
_reflns_number_gt                3986
_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 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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5974
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.005

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
Cu Cu 0.10421(8) 0.49681(8) 0.38128(6) 0.0433(3) Uani 1 1 d . . .
Se1 Se 0.12759(7) 0.67070(7) 0.30752(5) 0.0426(2) Uani 1 1 d . . .
Se2 Se 0.21301(8) 0.31644(7) 0.48770(6) 0.0618(3) Uani 1 1 d . . .
Se3 Se 0.01615(6) 0.48117(6) 0.73389(5) 0.0352(2) Uani 1 1 d . . .
B B 0.1801(7) 0.5503(7) 0.5506(5) 0.031(2) Uani 1 1 d . . .
H1 H 0.110(4) 0.556(4) 0.517(3) 0.002(12) Uiso 1 1 d . . .
N11 N 0.2550(4) 0.6020(5) 0.4766(4) 0.0288(13) Uani 1 1 d . . .
N12 N 0.3239(5) 0.6839(5) 0.3476(3) 0.0317(14) Uani 1 1 d . . .
N21 N 0.2553(4) 0.4242(5) 0.6053(4) 0.0318(14) Uani 1 1 d . . .
N22 N 0.3363(5) 0.2343(5) 0.6560(4) 0.0389(15) Uani 1 1 d . . .
N31 N 0.1313(4) 0.6215(4) 0.6217(3) 0.0292(13) Uani 1 1 d . . .
N32 N 0.0304(5) 0.6834(5) 0.7348(4) 0.0365(15) Uani 1 1 d . . .
C11 C 0.2391(5) 0.6512(6) 0.3830(5) 0.0298(16) Uani 1 1 d . . .
C12 C 0.3510(5) 0.6041(6) 0.4998(5) 0.0360(18) Uani 1 1 d . . .
H12A H 0.3807 0.5762 0.5605 0.043 Uiso 1 1 calc R . .
C13 C 0.3946(6) 0.6533(6) 0.4201(5) 0.0372(18) Uani 1 1 d . . .
H13A H 0.4604 0.6646 0.4148 0.045 Uiso 1 1 calc R . .
C41 C 0.3423(6) 0.7371(6) 0.2499(4) 0.0341(17) Uani 1 1 d . . .
C42 C 0.4146(6) 0.6686(6) 0.1986(5) 0.0395(18) Uani 1 1 d . . .
C43 C 0.4371(7) 0.7219(8) 0.1054(5) 0.054(2) Uani 1 1 d . . .
H43A H 0.4869 0.6759 0.0700 0.065 Uiso 1 1 calc R . .
C44 C 0.3881(8) 0.8392(8) 0.0649(5) 0.061(2) Uani 1 1 d . . .
C45 C 0.3127(7) 0.9065(7) 0.1181(5) 0.060(2) Uani 1 1 d . . .
H45A H 0.2777 0.9869 0.0906 0.072 Uiso 1 1 calc R . .
C46 C 0.2883(7) 0.8573(7) 0.2111(5) 0.046(2) Uani 1 1 d . . .
C47 C 0.4689(7) 0.5363(6) 0.2406(5) 0.055(2) Uani 1 1 d . . .
H47A H 0.4447 0.5139 0.3050 0.083 Uiso 1 1 calc R . .
H47B H 0.5506 0.5074 0.2389 0.083 Uiso 1 1 calc R . .
H47C H 0.4455 0.5044 0.2044 0.083 Uiso 1 1 calc R . .
C48 C 0.4113(9) 0.8944(9) -0.0371(6) 0.100(4) Uani 1 1 d . . .
H48A H 0.4652 0.8351 -0.0626 0.151 Uiso 1 1 calc R . .
H48B H 0.4421 0.9477 -0.0408 0.151 Uiso 1 1 calc R . .
H48C H 0.3413 0.9356 -0.0729 0.151 Uiso 1 1 calc R . .
C49 C 0.2043(7) 0.9312(7) 0.2657(6) 0.065(3) Uani 1 1 d . . .
H49A H 0.1763 1.0114 0.2270 0.097 Uiso 1 1 calc R . .
H49B H 0.2407 0.9199 0.3213 0.097 Uiso 1 1 calc R . .
H49C H 0.1416 0.9101 0.2839 0.097 Uiso 1 1 calc R . .
C21 C 0.2683(6) 0.3309(6) 0.5862(5) 0.0369(18) Uani 1 1 d . . .
C22 C 0.3168(6) 0.3851(6) 0.6873(4) 0.0365(18) Uani 1 1 d . . .
H22A H 0.3224 0.4325 0.7162 0.044 Uiso 1 1 calc R . .
C23 C 0.3662(6) 0.2704(6) 0.7180(5) 0.0378(18) Uani 1 1 d . . .
H23A H 0.4124 0.2230 0.7714 0.045 Uiso 1 1 calc R . .
C51 C 0.3617(6) 0.1160(6) 0.6665(5) 0.0386(19) Uani 1 1 d . . .
C56 C 0.2861(7) 0.0719(7) 0.7175(5) 0.043(2) Uani 1 1 d . . .
C55 C 0.3127(8) -0.0418(7) 0.7256(5) 0.055(2) Uani 1 1 d . . .
H55A H 0.2636 -0.0743 0.7591 0.066 Uiso 1 1 calc R . .
C54 C 0.4089(8) -0.1083(7) 0.6860(6) 0.062(3) Uani 1 1 d . . .
C53 C 0.4798(7) -0.0598(7) 0.6380(6) 0.060(2) Uani 1 1 d . . .
H53A H 0.5454 -0.1042 0.6113 0.072 Uiso 1 1 calc R . .
C52 C 0.4589(7) 0.0530(7) 0.6272(5) 0.048(2) Uani 1 1 d . . .
C59 C 0.1818(7) 0.1411(7) 0.7611(6) 0.062(2) Uani 1 1 d . . .
H59A H 0.1775 0.2172 0.7483 0.093 Uiso 1 1 calc R . .
H59B H 0.1845 0.1031 0.8283 0.093 Uiso 1 1 calc R . .
H59C H 0.1156 0.1480 0.7350 0.093 Uiso 1 1 calc R . .
C58 C 0.4317(9) -0.2312(7) 0.6948(7) 0.096(3) Uani 1 1 d . . .
H58A H 0.5016 -0.2652 0.6632 0.144 Uiso 1 1 calc R . .
H58B H 0.3697 -0.2290 0.6663 0.144 Uiso 1 1 calc R . .
H58C H 0.4381 -0.2771 0.7606 0.144 Uiso 1 1 calc R . .
C57 C 0.5406(7) 0.1030(7) 0.5734(6) 0.067(3) Uani 1 1 d . . .
H57A H 0.5129 0.1815 0.5733 0.100 Uiso 1 1 calc R . .
H57B H 0.5465 0.1025 0.5094 0.100 Uiso 1 1 calc R . .
H57C H 0.6145 0.0570 0.6033 0.100 Uiso 1 1 calc R . .
C31 C 0.0615(5) 0.6028(5) 0.6925(4) 0.0285(16) Uani 1 1 d . . .
C32 C 0.1435(6) 0.7183(6) 0.6184(5) 0.0418(19) Uani 1 1 d . . .
H32A H 0.1868 0.7516 0.5750 0.050 Uiso 1 1 calc R . .
C33 C 0.0823(6) 0.7554(6) 0.6883(5) 0.045(2) Uani 1 1 d . . .
H33A H 0.0757 0.8187 0.7031 0.054 Uiso 1 1 calc R . .
C61 C -0.0426(6) 0.6955(6) 0.8144(5) 0.0339(17) Uani 1 1 d . . .
C66 C -0.1581(7) 0.7549(6) 0.7986(5) 0.0421(19) Uani 1 1 d . . .
C65 C -0.2277(7) 0.7689(7) 0.8760(6) 0.051(2) Uani 1 1 d . . .
H65A H -0.3064 0.8097 0.8670 0.061 Uiso 1 1 calc R . .
C64 C -0.1831(8) 0.7236(7) 0.9667(5) 0.053(2) Uani 1 1 d . . .
C63 C -0.0667(8) 0.6646(7) 0.9773(5) 0.054(2) Uani 1 1 d . . .
H63A H -0.0353 0.6343 1.0377 0.065 Uiso 1 1 calc R . .
C62 C 0.0053(7) 0.6485(6) 0.9022(5) 0.0397(18) Uani 1 1 d . . .
C69 C -0.2097(7) 0.8038(7) 0.7015(5) 0.062(2) Uani 1 1 d . . .
H69A H -0.1500 0.7870 0.6560 0.093 Uiso 1 1 calc R . .
H69B H -0.2532 0.8864 0.6858 0.093 Uiso 1 1 calc R . .
H69C H -0.2590 0.7691 0.7006 0.093 Uiso 1 1 calc R . .
C68 C -0.2600(8) 0.7400(8) 1.0486(5) 0.074(3) Uani 1 1 d . . .
H68A H -0.2152 0.7031 1.1056 0.112 Uiso 1 1 calc R . .
H68B H -0.3115 0.7059 1.0534 0.112 Uiso 1 1 calc R . .
H68C H -0.3029 0.8216 1.0396 0.112 Uiso 1 1 calc R . .
C67 C 0.1313(7) 0.5846(7) 0.9166(6) 0.067(3) Uani 1 1 d . . .
H67A H 0.1680 0.5820 0.8568 0.101 Uiso 1 1 calc R . .
H67B H 0.1503 0.5068 0.9586 0.101 Uiso 1 1 calc R . .
H67C H 0.1570 0.6237 0.9437 0.101 Uiso 1 1 calc R . .
C1A C 0.9389(8) 0.8927(8) 0.4250(7) 0.083(3) Uani 1 1 d . . .
H1A H 0.9015 0.8427 0.4370 0.124 Uiso 1 1 calc R . .
H1B H 1.0141 0.8482 0.4526 0.124 Uiso 1 1 calc R . .
H1C H 0.9445 0.9266 0.3579 0.124 Uiso 1 1 calc R . .
C2A C 0.8734(9) 0.9839(9) 0.4664(7) 0.063(3) Uani 1 1 d . . .
N1A N 0.8216(9) 1.0520(8) 0.4985(6) 0.097(3) Uani 1 1 d . . .
C1B C 0.8984(14) 0.1887(13) -0.0449(8) 0.179(7) Uani 1 1 d . . .
H2A H 0.9569 0.2145 -0.0714 0.268 Uiso 1 1 calc R . .
H2B H 0.8248 0.2539 -0.0589 0.268 Uiso 1 1 calc R . .
H2C H 0.9031 0.1326 -0.0718 0.268 Uiso 1 1 calc R . .
C2B C 0.9139(12) 0.1367(12) 0.0555(10) 0.113(5) Uani 1 1 d . . .
N1B N 0.9242(11) 0.0997(11) 0.1327(8) 0.134(4) Uani 1 1 d . . .
C1C C 0.2631(12) 0.4645(14) 0.1680(9) 0.150(6) Uani 1 1 d . . .
H3A H 0.2045 0.4496 0.1521 0.225 Uiso 1 1 calc R . .
H3B H 0.2296 0.5396 0.1761 0.225 Uiso 1 1 calc R . .
H3C H 0.3002 0.4060 0.2258 0.225 Uiso 1 1 calc R . .
C2C C 0.354(2) 0.461(3) 0.085(2) 0.304(18) Uani 1 1 d . . .
N1C N 0.4196(19) 0.456(3) 0.029(2) 0.357(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0538(7) 0.0381(6) 0.0417(5) -0.0073(4) -0.0103(4) -0.0239(5)
Se1 0.0528(5) 0.0401(5) 0.0388(5) -0.0021(4) -0.0127(4) -0.0270(4)
Se2 0.0999(8) 0.0326(5) 0.0546(5) -0.0067(4) -0.0368(5) -0.0239(5)
Se3 0.0448(5) 0.0329(4) 0.0324(4) -0.0058(3) -0.0032(3) -0.0229(4)
B 0.038(5) 0.030(5) 0.030(5) -0.007(4) 0.004(4) -0.021(4)
N11 0.025(3) 0.032(3) 0.029(3) -0.011(3) 0.004(3) -0.012(3)
N12 0.039(4) 0.035(4) 0.027(3) -0.011(3) 0.001(3) -0.019(3)
N21 0.035(4) 0.035(4) 0.032(3) -0.013(3) -0.001(3) -0.019(3)
N22 0.046(4) 0.031(4) 0.034(3) -0.007(3) -0.005(3) -0.013(3)
N31 0.034(4) 0.029(3) 0.027(3) -0.013(3) 0.008(3) -0.015(3)
N32 0.046(4) 0.033(4) 0.040(4) -0.015(3) 0.008(3) -0.025(3)
C11 0.022(4) 0.029(4) 0.043(5) -0.018(3) 0.008(3) -0.012(3)
C12 0.025(4) 0.045(5) 0.033(4) -0.013(4) -0.003(3) -0.011(4)
C13 0.041(5) 0.037(5) 0.041(4) -0.012(4) 0.002(4) -0.024(4)
C41 0.045(5) 0.037(5) 0.028(4) -0.012(4) 0.003(4) -0.023(4)
C42 0.038(5) 0.037(5) 0.044(5) -0.015(4) -0.001(4) -0.015(4)
C43 0.050(6) 0.064(6) 0.043(5) -0.023(5) 0.017(4) -0.020(5)
C44 0.086(7) 0.068(7) 0.030(5) -0.016(5) 0.015(5) -0.038(6)
C45 0.077(7) 0.043(5) 0.044(5) 0.009(4) -0.002(5) -0.028(5)
C46 0.061(6) 0.042(5) 0.042(5) -0.014(4) 0.003(4) -0.029(4)
C47 0.059(6) 0.046(5) 0.057(5) -0.016(4) 0.000(4) -0.020(5)
C48 0.145(10) 0.087(8) 0.039(5) -0.004(5) 0.014(6) -0.041(7)
C49 0.084(7) 0.043(5) 0.059(6) -0.012(4) 0.005(5) -0.024(5)
C21 0.042(5) 0.033(5) 0.035(4) -0.006(4) -0.002(3) -0.019(4)
C22 0.049(5) 0.042(5) 0.027(4) -0.011(3) -0.004(4) -0.025(4)
C23 0.038(5) 0.039(5) 0.037(4) -0.013(4) -0.006(4) -0.016(4)
C51 0.034(5) 0.027(4) 0.048(5) -0.003(4) -0.014(4) -0.010(4)
C56 0.045(5) 0.038(5) 0.040(5) -0.003(4) -0.012(4) -0.016(4)
C55 0.073(7) 0.037(5) 0.054(5) 0.000(4) -0.010(5) -0.030(5)
C54 0.070(7) 0.031(5) 0.071(6) -0.004(5) -0.025(5) -0.011(5)
C53 0.056(6) 0.037(6) 0.078(6) -0.022(5) -0.016(5) -0.005(5)
C52 0.047(6) 0.045(5) 0.050(5) -0.013(4) -0.010(4) -0.017(5)
C59 0.062(6) 0.054(6) 0.067(6) -0.010(5) -0.001(5) -0.029(5)
C58 0.123(9) 0.026(5) 0.132(9) -0.021(5) -0.021(7) -0.023(6)
C57 0.060(6) 0.066(6) 0.081(6) -0.038(5) 0.006(5) -0.024(5)
C31 0.029(4) 0.024(4) 0.034(4) -0.014(3) -0.003(3) -0.008(3)
C32 0.049(5) 0.032(5) 0.054(5) -0.015(4) 0.013(4) -0.028(4)
C33 0.054(6) 0.036(5) 0.056(5) -0.021(4) 0.012(4) -0.026(4)
C61 0.047(5) 0.027(4) 0.035(4) -0.014(3) 0.007(4) -0.022(4)
C66 0.055(6) 0.035(5) 0.040(5) -0.013(4) 0.008(4) -0.023(4)
C65 0.057(6) 0.043(5) 0.055(6) -0.019(4) 0.007(5) -0.023(4)
C64 0.066(7) 0.051(5) 0.041(5) -0.020(4) 0.021(5) -0.028(5)
C63 0.070(7) 0.055(6) 0.037(5) -0.007(4) -0.009(5) -0.029(5)
C62 0.050(5) 0.037(5) 0.036(5) -0.012(4) 0.001(4) -0.022(4)
C69 0.061(6) 0.064(6) 0.046(5) -0.022(4) -0.009(4) -0.009(5)
C68 0.086(7) 0.078(7) 0.048(5) -0.023(5) 0.022(5) -0.030(6)
C67 0.071(7) 0.064(6) 0.064(6) -0.017(5) -0.018(5) -0.023(5)
C1A 0.079(8) 0.073(7) 0.105(8) -0.049(6) -0.013(6) -0.021(6)
C2A 0.078(8) 0.057(7) 0.061(6) -0.014(5) 0.004(5) -0.039(6)
N1A 0.138(9) 0.073(7) 0.101(7) -0.043(6) 0.045(6) -0.065(7)
C1B 0.32(2) 0.171(16) 0.087(10) -0.013(10) -0.029(12) -0.147(16)
C2B 0.152(12) 0.098(11) 0.098(10) -0.008(9) -0.001(10) -0.078(9)
N1B 0.169(11) 0.127(10) 0.114(9) -0.015(8) 0.006(9) -0.088(9)
C1C 0.119(12) 0.251(19) 0.145(12) -0.124(13) 0.049(10) -0.102(13)
C2C 0.15(2) 0.47(4) 0.39(5) -0.34(4) -0.02(2) -0.06(3)
N1C 0.22(2) 0.63(5) 0.43(3) -0.45(3) 0.21(2) -0.21(3)

_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
Cu Se2 2.3238(12) . ?
Cu Se1 2.3714(12) . ?
Cu Se3 2.3772(11) 2_566 ?
Se1 C11 1.858(6) . ?
Se2 C21 1.855(7) . ?
Se3 C31 1.879(6) . ?
Se3 Cu 2.3772(11) 2_566 ?
B N21 1.524(9) . ?
B N11 1.562(9) . ?
B N31 1.571(9) . ?
N11 C11 1.337(8) . ?
N11 C12 1.372(8) . ?
N12 C11 1.346(7) . ?
N12 C13 1.368(8) . ?
N12 C41 1.433(8) . ?
N21 C21 1.331(8) . ?
N21 C22 1.385(8) . ?
N22 C23 1.371(8) . ?
N22 C21 1.374(8) . ?
N22 C51 1.443(9) . ?
N31 C31 1.328(7) . ?
N31 C32 1.380(8) . ?
N32 C31 1.337(8) . ?
N32 C33 1.373(8) . ?
N32 C61 1.425(8) . ?
C12 C13 1.337(8) . ?
C41 C42 1.363(10) . ?
C41 C46 1.388(10) . ?
C42 C43 1.391(9) . ?
C42 C47 1.525(10) . ?
C43 C44 1.357(11) . ?
C44 C45 1.387(11) . ?
C44 C48 1.508(10) . ?
C45 C46 1.382(10) . ?
C46 C49 1.489(10) . ?
C22 C23 1.320(9) . ?
C51 C52 1.362(10) . ?
C51 C56 1.383(9) . ?
C56 C55 1.387(10) . ?
C56 C59 1.481(10) . ?
C55 C54 1.374(11) . ?
C54 C53 1.354(11) . ?
C54 C58 1.520(11) . ?
C53 C52 1.385(11) . ?
C52 C57 1.507(10) . ?
C32 C33 1.328(9) . ?
C61 C62 1.362(9) . ?
C61 C66 1.368(9) . ?
C66 C65 1.382(10) . ?
C66 C69 1.503(9) . ?
C65 C64 1.386(10) . ?
C64 C63 1.370(11) . ?
C64 C68 1.484(10) . ?
C63 C62 1.374(10) . ?
C62 C67 1.488(10) . ?
C1A C2A 1.447(13) . ?
C2A N1A 1.097(11) . ?
C1B C2B 1.431(16) . ?
C2B N1B 1.096(13) . ?
C1C C2C 1.59(3) . ?
C2C N1C 1.11(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
Se2 Cu Se1 134.15(5) . . ?
Se2 Cu Se3 122.03(5) . 2_566 ?
Se1 Cu Se3 98.84(4) . 2_566 ?
C11 Se1 Cu 102.3(2) . . ?
C21 Se2 Cu 111.6(2) . . ?
C31 Se3 Cu 110.25(19) . 2_566 ?
N21 B N11 108.9(6) . . ?
N21 B N31 108.7(5) . . ?
N11 B N31 108.1(5) . . ?
C11 N11 C12 108.3(5) . . ?
C11 N11 B 127.9(5) . . ?
C12 N11 B 123.8(5) . . ?
C11 N12 C13 109.0(5) . . ?
C11 N12 C41 126.6(5) . . ?
C13 N12 C41 124.3(5) . . ?
C21 N21 C22 107.4(6) . . ?
C21 N21 B 126.1(6) . . ?
C22 N21 B 126.3(6) . . ?
C23 N22 C21 108.4(6) . . ?
C23 N22 C51 126.3(6) . . ?
C21 N22 C51 125.0(6) . . ?
C31 N31 C32 107.8(5) . . ?
C31 N31 B 124.3(5) . . ?
C32 N31 B 127.7(6) . . ?
C31 N32 C33 107.9(6) . . ?
C31 N32 C61 127.9(6) . . ?
C33 N32 C61 124.2(6) . . ?
N11 C11 N12 107.5(5) . . ?
N11 C11 Se1 129.5(5) . . ?
N12 C11 Se1 123.0(5) . . ?
C13 C12 N11 108.2(6) . . ?
C12 C13 N12 106.9(6) . . ?
C42 C41 C46 122.0(6) . . ?
C42 C41 N12 119.1(6) . . ?
C46 C41 N12 118.9(6) . . ?
C41 C42 C43 118.5(7) . . ?
C41 C42 C47 121.4(7) . . ?
C43 C42 C47 120.1(7) . . ?
C44 C43 C42 121.7(8) . . ?
C43 C44 C45 118.6(7) . . ?
C43 C44 C48 120.5(8) . . ?
C45 C44 C48 120.9(8) . . ?
C44 C45 C46 121.7(8) . . ?
C45 C46 C41 117.6(7) . . ?
C45 C46 C49 120.6(7) . . ?
C41 C46 C49 121.8(7) . . ?
N21 C21 N22 107.7(6) . . ?
N21 C21 Se2 131.5(5) . . ?
N22 C21 Se2 120.9(5) . . ?
C23 C22 N21 109.6(6) . . ?
C22 C23 N22 107.0(6) . . ?
C52 C51 C56 123.2(8) . . ?
C52 C51 N22 118.9(7) . . ?
C56 C51 N22 117.9(7) . . ?
C51 C56 C55 116.3(8) . . ?
C51 C56 C59 122.5(8) . . ?
C55 C56 C59 121.2(7) . . ?
C54 C55 C56 122.6(8) . . ?
C53 C54 C55 117.9(9) . . ?
C53 C54 C58 122.0(10) . . ?
C55 C54 C58 120.1(9) . . ?
C54 C53 C52 122.8(9) . . ?
C51 C52 C53 117.2(8) . . ?
C51 C52 C57 122.0(8) . . ?
C53 C52 C57 120.8(8) . . ?
N31 C31 N32 108.8(5) . . ?
N31 C31 Se3 127.5(5) . . ?
N32 C31 Se3 123.7(5) . . ?
C33 C32 N31 107.7(6) . . ?
C32 C33 N32 107.7(7) . . ?
C62 C61 C66 123.0(7) . . ?
C62 C61 N32 118.8(7) . . ?
C66 C61 N32 118.1(6) . . ?
C61 C66 C65 117.6(7) . . ?
C61 C66 C69 122.4(7) . . ?
C65 C66 C69 120.1(7) . . ?
C64 C65 C66 121.6(8) . . ?
C63 C64 C65 117.7(7) . . ?
C63 C64 C68 121.9(8) . . ?
C65 C64 C68 120.4(8) . . ?
C62 C63 C64 122.4(7) . . ?
C61 C62 C63 117.7(7) . . ?
C61 C62 C67 121.5(7) . . ?
C63 C62 C67 120.8(7) . . ?
N1A C2A C1A 178.1(12) . . ?
N1B C2B C1B 178.1(19) . . ?
N1C C2C C1C 178(4) . . ?

_diffrn_measured_fraction_theta_max 0.924
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.924
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.101

# Attachment 'TSECDS10.CIF'

data_tsecds10
_database_code_depnum_ccdc_archive 'CCDC 610260'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H49 B Cd I N9 Se3'
_chemical_formula_weight         1166.89

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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   14.6142(7)
_cell_length_b                   14.6142(7)
_cell_length_c                   78.868(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     14587.6(14)
_cell_formula_units_Z            12
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    4794
_cell_measurement_theta_min      2.619
_cell_measurement_theta_max      22.541

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6864
_exptl_absorpt_coefficient_mu    3.368
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.4315
_exptl_absorpt_correction_T_max  0.5524
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            31419
_diffrn_reflns_av_R_equivalents  0.2126
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_limit_l_max       103
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3951
_reflns_number_gt                2029
_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 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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3951
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.010

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
Cd Cd 0.3333 0.6667 0.016591(11) 0.0402(3) Uani 1 3 d S . .
I I 0.3333 0.6667 -0.017930(12) 0.0677(3) Uani 1 3 d S . .
Se Se 0.52106(5) 0.79635(5) 0.030184(9) 0.0437(2) Uani 1 1 d . . .
B B 0.3333 0.6667 0.06445(18) 0.039(3) Uani 1 3 d S . .
H1 H 0.3333 0.6667 0.0780(10) 0.007(19) Uiso 1 3 d S . .
N11 N 0.4289(4) 0.6546(4) 0.05925(6) 0.0357(12) Uani 1 1 d . . .
N12 N 0.5742(4) 0.6674(4) 0.04984(6) 0.0368(12) Uani 1 1 d . . .
C11 C 0.5065(5) 0.7009(4) 0.04719(8) 0.0383(15) Uani 1 1 d . . .
C12 C 0.4508(5) 0.5888(5) 0.06869(9) 0.0460(17) Uani 1 1 d . . .
H12A H 0.4096 0.5458 0.0777 0.055 Uiso 1 1 calc R . .
C13 C 0.5399(5) 0.5961(5) 0.06298(8) 0.0480(17) Uani 1 1 d . . .
H13A H 0.5729 0.5596 0.0671 0.058 Uiso 1 1 calc R . .
C14 C 0.6726(5) 0.7007(5) 0.04091(8) 0.0403(15) Uani 1 1 d . . .
C15 C 0.6719(5) 0.6413(6) 0.02685(9) 0.0513(18) Uani 1 1 d . . .
C16 C 0.7698(6) 0.6713(7) 0.01967(9) 0.062(2) Uani 1 1 d . . .
H16A H 0.7728 0.6322 0.0104 0.074 Uiso 1 1 calc R . .
C17 C 0.8623(6) 0.7554(7) 0.02545(12) 0.067(2) Uani 1 1 d . . .
C18 C 0.8587(6) 0.8125(7) 0.03881(10) 0.064(2) Uani 1 1 d . . .
H18A H 0.9216 0.8712 0.0426 0.077 Uiso 1 1 calc R . .
C19 C 0.7634(5) 0.7859(5) 0.04701(9) 0.0455(16) Uani 1 1 d . . .
C20 C 0.5705(6) 0.5512(6) 0.02017(11) 0.082(3) Uani 1 1 d . . .
H20A H 0.5119 0.5436 0.0270 0.123 Uiso 1 1 calc R . .
H20B H 0.5736 0.4865 0.0207 0.123 Uiso 1 1 calc R . .
H20C H 0.5604 0.5653 0.0085 0.123 Uiso 1 1 calc R . .
C21 C 0.9659(7) 0.7813(9) 0.01676(12) 0.099(3) Uani 1 1 d . . .
H21A H 0.9517 0.7319 0.0076 0.149 Uiso 1 1 calc R . .
H21B H 1.0127 0.7759 0.0249 0.149 Uiso 1 1 calc R . .
H21C H 0.9993 0.8527 0.0123 0.149 Uiso 1 1 calc R . .
C22 C 0.7608(6) 0.8516(6) 0.06134(10) 0.068(2) Uani 1 1 d . . .
H22A H 0.6889 0.8217 0.0655 0.101 Uiso 1 1 calc R . .
H22B H 0.7858 0.9231 0.0574 0.101 Uiso 1 1 calc R . .
H22C H 0.8059 0.8527 0.0704 0.101 Uiso 1 1 calc R . .
N100 N 0.856(5) 0.547(5) 0.0530(8) 0.23(3) Uani 0.532(14) 1 d P A 2
C101 C 0.777(2) 0.531(2) 0.0645(5) 0.107(12) Uani 0.532(14) 1 d P A 2
C102 C 0.7138(19) 0.5122(19) 0.0741(3) 0.126(12) Uani 0.532(14) 1 d P . 2
H10A H 0.7047 0.5731 0.0755 0.189 Uiso 0.532(14) 1 calc PR A 2
H10B H 0.7338 0.4948 0.0848 0.189 Uiso 0.532(14) 1 calc PR A 2
H10C H 0.6480 0.4526 0.0702 0.189 Uiso 0.532(14) 1 calc PR A 2
N200 N 0.9651(15) 0.6608(13) 0.0761(2) 0.096(8) Uani 0.468(14) 1 d P A 3
C201 C 0.906(2) 0.6071(19) 0.0668(3) 0.073(7) Uani 0.468(14) 1 d P A 3
C202 C 0.837(5) 0.540(4) 0.0550(7) 0.12(2) Uani 0.468(14) 1 d P A 3
H20D H 0.8765 0.5349 0.0455 0.175 Uiso 0.468(14) 1 calc PR A 3
H20E H 0.7921 0.5669 0.0510 0.175 Uiso 0.468(14) 1 calc PR A 3
H20F H 0.7939 0.4708 0.0600 0.175 Uiso 0.468(14) 1 calc PR A 3

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
Cd 0.0336(3) 0.0336(3) 0.0533(6) 0.000 0.000 0.01682(15)
I 0.0728(4) 0.0728(4) 0.0576(6) 0.000 0.000 0.0364(2)
Se 0.0287(3) 0.0350(4) 0.0643(5) 0.0100(3) -0.0009(3) 0.0135(3)
B 0.034(4) 0.034(4) 0.048(8) 0.000 0.000 0.017(2)
N11 0.028(3) 0.026(3) 0.050(3) 0.003(2) -0.003(2) 0.012(2)
N12 0.027(3) 0.031(3) 0.055(3) 0.002(2) -0.003(2) 0.017(2)
C11 0.029(3) 0.023(3) 0.060(4) -0.004(3) -0.009(3) 0.011(3)
C12 0.043(4) 0.033(4) 0.063(5) 0.004(3) 0.001(3) 0.020(3)
C13 0.046(4) 0.051(4) 0.055(4) 0.009(3) 0.000(3) 0.029(4)
C14 0.031(3) 0.036(4) 0.059(4) 0.000(3) -0.004(3) 0.020(3)
C15 0.056(5) 0.067(5) 0.053(4) -0.002(4) -0.005(4) 0.048(4)
C16 0.064(5) 0.088(6) 0.060(5) 0.001(4) 0.003(4) 0.058(5)
C17 0.046(5) 0.088(6) 0.084(6) 0.024(5) 0.005(4) 0.047(5)
C18 0.040(4) 0.083(6) 0.068(5) 0.005(5) -0.006(4) 0.029(4)
C19 0.044(4) 0.055(4) 0.049(4) 0.005(3) -0.001(3) 0.033(4)
C20 0.073(6) 0.085(6) 0.107(7) -0.049(5) -0.032(5) 0.054(5)
C21 0.068(6) 0.150(10) 0.106(7) 0.015(7) 0.022(5) 0.074(7)
C22 0.037(4) 0.074(5) 0.079(6) -0.011(5) -0.004(4) 0.018(4)
N100 0.28(5) 0.22(5) 0.18(4) 0.00(3) 0.07(3) 0.12(4)
C101 0.12(2) 0.110(19) 0.15(3) -0.07(2) -0.064(19) 0.10(2)
C102 0.14(3) 0.138(19) 0.16(3) -0.094(18) -0.10(2) 0.11(2)
N200 0.100(15) 0.049(11) 0.13(2) -0.005(10) 0.029(12) 0.028(9)
C201 0.090(17) 0.054(13) 0.081(17) 0.004(11) 0.028(13) 0.041(12)
C202 0.19(5) 0.13(3) 0.11(3) -0.04(3) -0.08(3) 0.14(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
Cd Se 2.6586(7) 2_665 ?
Cd Se 2.6586(7) . ?
Cd Se 2.6586(7) 3_565 ?
Cd I 2.7226(13) . ?
Se C11 1.869(6) . ?
B N11 1.548(6) 2_665 ?
B N11 1.548(6) 3_565 ?
B N11 1.548(6) . ?
N11 C11 1.372(8) . ?
N11 C12 1.373(8) . ?
N12 C11 1.322(7) . ?
N12 C13 1.374(7) . ?
N12 C14 1.449(8) . ?
C12 C13 1.331(9) . ?
C14 C19 1.375(9) . ?
C14 C15 1.405(9) . ?
C15 C16 1.390(9) . ?
C15 C20 1.502(10) . ?
C16 C17 1.373(11) . ?
C17 C18 1.361(11) . ?
C17 C21 1.527(10) . ?
C18 C19 1.403(9) . ?
C19 C22 1.496(9) . ?
N100 C101 1.40(7) . ?
C101 C102 1.12(4) . ?
C102 C102 1.89(6) 18_654 ?
N200 C201 1.11(3) . ?
N200 N200 1.35(4) 16_544 ?
C201 C202 1.36(6) . ?

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
Se Cd Se 104.84(3) 2_665 . ?
Se Cd Se 104.84(3) 2_665 3_565 ?
Se Cd Se 104.84(3) . 3_565 ?
Se Cd I 113.78(2) 2_665 . ?
Se Cd I 113.78(2) . . ?
Se Cd I 113.78(2) 3_565 . ?
C11 Se Cd 93.76(17) . . ?
N11 B N11 113.2(4) 2_665 3_565 ?
N11 B N11 113.2(4) 2_665 . ?
N11 B N11 113.2(4) 3_565 . ?
C11 N11 C12 107.3(5) . . ?
C11 N11 B 134.3(6) . . ?
C12 N11 B 118.4(6) . . ?
C11 N12 C13 110.0(5) . . ?
C11 N12 C14 126.8(5) . . ?
C13 N12 C14 123.1(5) . . ?
N12 C11 N11 107.2(5) . . ?
N12 C11 Se 124.3(5) . . ?
N11 C11 Se 128.6(4) . . ?
C13 C12 N11 108.8(6) . . ?
C12 C13 N12 106.7(6) . . ?
C19 C14 C15 122.8(6) . . ?
C19 C14 N12 118.7(6) . . ?
C15 C14 N12 118.5(6) . . ?
C16 C15 C14 116.0(7) . . ?
C16 C15 C20 122.9(7) . . ?
C14 C15 C20 121.1(6) . . ?
C17 C16 C15 123.0(7) . . ?
C18 C17 C16 118.9(7) . . ?
C18 C17 C21 122.2(8) . . ?
C16 C17 C21 119.0(9) . . ?
C17 C18 C19 121.7(7) . . ?
C14 C19 C18 117.6(7) . . ?
C14 C19 C22 121.6(6) . . ?
C18 C19 C22 120.7(7) . . ?
C102 C101 N100 175(4) . . ?
C101 C102 C102 168(2) . 18_654 ?
C201 N200 N200 126.4(17) . 16_544 ?
N200 C201 C202 176(4) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.161

# Attachment 'TSESPH.CIF'

data_tsesph
_database_code_depnum_ccdc_archive 'CCDC 610261'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H45 B N6 S Se3 Zn'
_chemical_formula_weight         978.96

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.3041(8)
_cell_length_b                   21.886(2)
_cell_length_c                   22.382(2)
_cell_angle_alpha                73.753(2)
_cell_angle_beta                 85.956(2)
_cell_angle_gamma                89.978(2)
_cell_volume                     4363.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            27654
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.95
_diffrn_reflns_theta_max         26.02
_reflns_number_total             17021
_reflns_number_gt                10000
_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 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17021
_refine_ls_number_parameters     973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1839
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002

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
Zn1 Zn 0.21322(9) 0.69117(4) 0.24433(4) 0.0349(2) Uani 1 1 d . . .
Zn2 Zn -0.20130(9) 0.80936(4) 0.75456(4) 0.0373(2) Uani 1 1 d . . .
Se1 Se 0.25553(8) 0.79626(4) 0.26254(4) 0.0386(2) Uani 1 1 d . . .
Se2 Se 0.21093(9) 0.60631(4) 0.34634(4) 0.0414(2) Uani 1 1 d . . .
Se3 Se 0.43095(8) 0.67230(4) 0.18311(4) 0.0389(2) Uani 1 1 d . . .
Se5 Se -0.00641(8) 0.82832(4) 0.81680(4) 0.0404(2) Uani 1 1 d . . .
Se6 Se -0.15308(8) 0.70263(4) 0.73958(4) 0.0424(2) Uani 1 1 d . . .
Se7 Se -0.16421(10) 0.89282(4) 0.65210(4) 0.0461(2) Uani 1 1 d . . .
S1 S -0.0116(2) 0.68675(11) 0.21247(11) 0.0457(5) Uani 1 1 d . . .
S2 S -0.4375(2) 0.81367(11) 0.78607(11) 0.0489(6) Uani 1 1 d . . .
B1 B 0.5475(9) 0.6963(5) 0.3266(5) 0.038(2) Uani 1 1 d . . .
H1 H 0.6332 0.6965 0.3504 0.046 Uiso 1 1 calc R . .
B2 B 0.1654(10) 0.8007(4) 0.6761(5) 0.042(2) Uani 1 1 d . . .
H2 H 0.2589 0.7998 0.6524 0.050 Uiso 1 1 calc R . .
N11 N 0.5574(7) 0.7602(4) 0.2737(3) 0.0466(19) Uani 1 1 d . . .
N12 N 0.5266(7) 0.8529(3) 0.2101(3) 0.0471(18) Uani 1 1 d . . .
N21 N 0.4158(7) 0.6923(3) 0.3744(3) 0.0383(15) Uani 1 1 d . . .
N22 N 0.2156(7) 0.6760(3) 0.4355(3) 0.0453(17) Uani 1 1 d . . .
N31 N 0.5633(7) 0.6370(3) 0.3013(3) 0.0399(16) Uani 1 1 d . . .
N32 N 0.5712(7) 0.5625(3) 0.2525(3) 0.0390(16) Uani 1 1 d . . .
N51 N 0.1741(7) 0.8615(3) 0.6993(3) 0.0408(16) Uani 1 1 d . . .
N52 N 0.1638(7) 0.9355(3) 0.7478(3) 0.0400(16) Uani 1 1 d . . .
N61 N 0.1543(7) 0.7348(4) 0.7296(3) 0.056(2) Uani 1 1 d . . .
N62 N 0.0981(7) 0.6441(3) 0.7919(4) 0.053(2) Uani 1 1 d . . .
N71 N 0.0483(7) 0.8030(3) 0.6281(3) 0.0437(17) Uani 1 1 d . . .
N72 N -0.1286(8) 0.8170(4) 0.5675(3) 0.054(2) Uani 1 1 d . . .
C11 C 0.4550(8) 0.8022(4) 0.2494(4) 0.043(2) Uani 1 1 d . . .
C12 C 0.6888(10) 0.7849(5) 0.2490(4) 0.054(2) Uani 1 1 d . . .
H12A H 0.7772 0.7649 0.2581 0.065 Uiso 1 1 calc R . .
C13 C 0.6723(9) 0.8427(5) 0.2094(5) 0.061(3) Uani 1 1 d . . .
H13A H 0.7456 0.8705 0.1859 0.074 Uiso 1 1 calc R . .
C14 C 0.4579(9) 0.9116(4) 0.1751(5) 0.049(2) Uani 1 1 d . . .
C15 C 0.4366(9) 0.9198(4) 0.1138(5) 0.053(2) Uani 1 1 d . . .
C16 C 0.3753(10) 0.9773(5) 0.0823(5) 0.063(3) Uani 1 1 d . . .
H16A H 0.3588 0.9849 0.0399 0.075 Uiso 1 1 calc R . .
C17 C 0.3386(10) 1.0233(4) 0.1123(6) 0.065(3) Uani 1 1 d . . .
C18 C 0.3633(10) 1.0134(5) 0.1735(5) 0.061(3) Uani 1 1 d . . .
H18A H 0.3383 1.0447 0.1935 0.074 Uiso 1 1 calc R . .
C19 C 0.4254(10) 0.9571(4) 0.2070(5) 0.055(2) Uani 1 1 d . . .
C101 C 0.4728(14) 0.8687(6) 0.0813(5) 0.092(4) Uani 1 1 d . . .
H10A H 0.5139 0.8326 0.1103 0.139 Uiso 1 1 calc R . .
H10B H 0.5419 0.8858 0.0459 0.139 Uiso 1 1 calc R . .
H10C H 0.3857 0.8551 0.0668 0.139 Uiso 1 1 calc R . .
C102 C 0.2699(13) 1.0846(5) 0.0745(7) 0.103(5) Uani 1 1 d . . .
H10D H 0.2498 1.1124 0.1009 0.154 Uiso 1 1 calc R . .
H10E H 0.1808 1.0740 0.0593 0.154 Uiso 1 1 calc R . .
H10F H 0.3359 1.1061 0.0394 0.154 Uiso 1 1 calc R . .
C103 C 0.4537(12) 0.9463(5) 0.2734(5) 0.077(3) Uani 1 1 d . . .
H10G H 0.4966 0.9050 0.2888 0.115 Uiso 1 1 calc R . .
H10H H 0.3638 0.9477 0.2977 0.115 Uiso 1 1 calc R . .
H10I H 0.5193 0.9793 0.2773 0.115 Uiso 1 1 calc R . .
C21 C 0.2890(9) 0.6612(4) 0.3869(3) 0.0361(18) Uani 1 1 d . . .
C22 C 0.4223(9) 0.7292(4) 0.4163(4) 0.050(2) Uani 1 1 d . . .
H22A H 0.4990 0.7565 0.4180 0.060 Uiso 1 1 calc R . .
C23 C 0.3007(10) 0.7189(5) 0.4534(5) 0.056(2) Uani 1 1 d . . .
H23A H 0.2770 0.7375 0.4859 0.067 Uiso 1 1 calc R . .
C24 C 0.0750(9) 0.6524(4) 0.4625(4) 0.043(2) Uani 1 1 d . . .
C25 C 0.0656(11) 0.5957(5) 0.5112(4) 0.058(3) Uani 1 1 d . . .
C26 C -0.0683(12) 0.5717(5) 0.5360(5) 0.066(3) Uani 1 1 d . . .
H26A H -0.0761 0.5335 0.5684 0.079 Uiso 1 1 calc R . .
C27 C -0.1954(11) 0.6031(5) 0.5141(5) 0.059(3) Uani 1 1 d . . .
C28 C -0.1785(10) 0.6588(5) 0.4675(4) 0.053(2) Uani 1 1 d . . .
H28A H -0.2617 0.6812 0.4538 0.064 Uiso 1 1 calc R . .
C29 C -0.0463(9) 0.6841(4) 0.4394(4) 0.046(2) Uani 1 1 d . . .
C201 C 0.2018(13) 0.5611(6) 0.5357(6) 0.089(4) Uani 1 1 d . . .
H20A H 0.1750 0.5230 0.5691 0.133 Uiso 1 1 calc R . .
H20B H 0.2604 0.5890 0.5515 0.133 Uiso 1 1 calc R . .
H20C H 0.2563 0.5494 0.5021 0.133 Uiso 1 1 calc R . .
C202 C -0.3437(11) 0.5758(6) 0.5403(5) 0.082(4) Uani 1 1 d . . .
H20D H -0.4166 0.6040 0.5195 0.124 Uiso 1 1 calc R . .
H20E H -0.3541 0.5716 0.5847 0.124 Uiso 1 1 calc R . .
H20F H -0.3552 0.5343 0.5334 0.124 Uiso 1 1 calc R . .
C203 C -0.0372(11) 0.7446(5) 0.3873(5) 0.064(3) Uani 1 1 d . . .
H20G H 0.0631 0.7553 0.3734 0.097 Uiso 1 1 calc R . .
H20H H -0.0802 0.7787 0.4020 0.097 Uiso 1 1 calc R . .
H20I H -0.0885 0.7390 0.3529 0.097 Uiso 1 1 calc R . .
C31 C 0.5269(8) 0.6228(4) 0.2500(3) 0.0341(17) Uani 1 1 d . . .
C32 C 0.6289(10) 0.5852(4) 0.3384(4) 0.057(3) Uani 1 1 d . . .
H32A H 0.6615 0.5820 0.3780 0.068 Uiso 1 1 calc R . .
C33 C 0.6386(10) 0.5388(4) 0.3074(4) 0.051(2) Uani 1 1 d . . .
H33A H 0.6822 0.4990 0.3209 0.061 Uiso 1 1 calc R . .
C34 C 0.5527(8) 0.5279(4) 0.2067(4) 0.0390(19) Uani 1 1 d . . .
C35 C 0.4470(9) 0.4800(4) 0.2213(4) 0.047(2) Uani 1 1 d . . .
C36 C 0.4268(10) 0.4480(4) 0.1781(4) 0.048(2) Uani 1 1 d . . .
H36A H 0.3563 0.4153 0.1875 0.058 Uiso 1 1 calc R . .
C37 C 0.5059(10) 0.4619(4) 0.1209(4) 0.044(2) Uani 1 1 d . . .
C38 C 0.6106(9) 0.5082(4) 0.1093(4) 0.045(2) Uani 1 1 d . . .
H38A H 0.6680 0.5170 0.0715 0.055 Uiso 1 1 calc R . .
C39 C 0.6366(8) 0.5435(4) 0.1515(4) 0.0379(19) Uani 1 1 d . . .
C301 C 0.3535(11) 0.4628(5) 0.2823(5) 0.071(3) Uani 1 1 d . . .
H30A H 0.2871 0.4285 0.2830 0.106 Uiso 1 1 calc R . .
H30B H 0.2995 0.4997 0.2859 0.106 Uiso 1 1 calc R . .
H30C H 0.4142 0.4494 0.3169 0.106 Uiso 1 1 calc R . .
C302 C 0.4804(12) 0.4250(5) 0.0752(5) 0.069(3) Uani 1 1 d . . .
H30D H 0.5447 0.4410 0.0380 0.103 Uiso 1 1 calc R . .
H30E H 0.3813 0.4298 0.0641 0.103 Uiso 1 1 calc R . .
H30F H 0.4988 0.3803 0.0939 0.103 Uiso 1 1 calc R . .
C303 C 0.7503(9) 0.5954(4) 0.1354(4) 0.053(2) Uani 1 1 d . . .
H30G H 0.7533 0.6144 0.1696 0.079 Uiso 1 1 calc R . .
H30H H 0.7276 0.6277 0.0979 0.079 Uiso 1 1 calc R . .
H30I H 0.8433 0.5776 0.1284 0.079 Uiso 1 1 calc R . .
C41 C -0.0068(9) 0.7342(4) 0.1340(4) 0.045(2) Uani 1 1 d . . .
C42 C -0.1355(10) 0.7507(4) 0.1069(5) 0.056(3) Uani 1 1 d . . .
H42A H -0.2225 0.7390 0.1316 0.068 Uiso 1 1 calc R . .
C43 C -0.1405(14) 0.7834(5) 0.0454(6) 0.075(3) Uani 1 1 d . . .
H43A H -0.2300 0.7935 0.0285 0.090 Uiso 1 1 calc R . .
C44 C -0.0154(16) 0.8017(5) 0.0082(5) 0.077(4) Uani 1 1 d . . .
H44A H -0.0193 0.8235 -0.0342 0.093 Uiso 1 1 calc R . .
C45 C 0.1181(14) 0.7879(5) 0.0337(5) 0.078(3) Uani 1 1 d . . .
H45A H 0.2044 0.8003 0.0087 0.093 Uiso 1 1 calc R . .
C46 C 0.1207(12) 0.7550(5) 0.0971(5) 0.066(3) Uani 1 1 d . . .
H46A H 0.2096 0.7470 0.1151 0.079 Uiso 1 1 calc R . .
C51 C 0.1150(8) 0.8763(4) 0.7510(4) 0.0364(18) Uani 1 1 d . . .
C52 C 0.2591(9) 0.9131(4) 0.6647(4) 0.052(2) Uani 1 1 d . . .
H52A H 0.3124 0.9157 0.6268 0.062 Uiso 1 1 calc R . .
C53 C 0.2528(10) 0.9581(4) 0.6939(4) 0.054(2) Uani 1 1 d . . .
H53A H 0.3002 0.9980 0.6805 0.065 Uiso 1 1 calc R . .
C54 C 0.1278(8) 0.9711(4) 0.7916(4) 0.0386(19) Uani 1 1 d . . .
C55 C 0.0291(9) 1.0193(4) 0.7753(4) 0.049(2) Uani 1 1 d . . .
C56 C -0.0103(9) 1.0534(4) 0.8181(5) 0.055(3) Uani 1 1 d . . .
H56A H -0.0771 1.0862 0.8076 0.065 Uiso 1 1 calc R . .
C57 C 0.0478(9) 1.0394(4) 0.8759(4) 0.045(2) Uani 1 1 d . . .
C58 C 0.1489(9) 0.9924(4) 0.8889(4) 0.044(2) Uani 1 1 d . . .
H58A H 0.1918 0.9841 0.9271 0.053 Uiso 1 1 calc R . .
C59 C 0.1908(8) 0.9562(4) 0.8480(4) 0.040(2) Uani 1 1 d . . .
C501 C -0.0416(13) 1.0346(5) 0.7139(5) 0.076(3) Uani 1 1 d . . .
H50A H -0.0035 1.0073 0.6893 0.114 Uiso 1 1 calc R . .
H50B H -0.0216 1.0788 0.6910 0.114 Uiso 1 1 calc R . .
H50C H -0.1449 1.0276 0.7221 0.114 Uiso 1 1 calc R . .
C502 C 0.0025(12) 1.0772(5) 0.9204(5) 0.074(3) Uani 1 1 d . . .
H50D H 0.0522 1.0620 0.9583 0.112 Uiso 1 1 calc R . .
H50E H -0.1007 1.0721 0.9305 0.112 Uiso 1 1 calc R . .
H50F H 0.0266 1.1218 0.9012 0.112 Uiso 1 1 calc R . .
C503 C 0.2974(10) 0.9050(4) 0.8663(4) 0.055(2) Uani 1 1 d . . .
H50G H 0.3141 0.8848 0.8330 0.083 Uiso 1 1 calc R . .
H50H H 0.2604 0.8735 0.9041 0.083 Uiso 1 1 calc R . .
H50I H 0.3873 0.9231 0.8736 0.083 Uiso 1 1 calc R . .
C61 C 0.0426(8) 0.6949(4) 0.7543(4) 0.041(2) Uani 1 1 d . . .
C62 C 0.2795(9) 0.7114(5) 0.7548(5) 0.058(3) Uani 1 1 d . . .
H62A H 0.3708 0.7316 0.7472 0.069 Uiso 1 1 calc R . .
C63 C 0.2438(10) 0.6532(5) 0.7927(5) 0.071(3) Uani 1 1 d . . .
H63A H 0.3074 0.6239 0.8156 0.086 Uiso 1 1 calc R . .
C64 C 0.0184(9) 0.5858(4) 0.8254(5) 0.051(2) Uani 1 1 d . . .
C65 C -0.0265(10) 0.5772(4) 0.8878(5) 0.059(3) Uani 1 1 d . . .
C66 C -0.0984(10) 0.5207(5) 0.9185(5) 0.063(3) Uani 1 1 d . . .
H66A H -0.1306 0.5134 0.9607 0.076 Uiso 1 1 calc R . .
C67 C -0.1243(10) 0.4746(5) 0.8891(6) 0.064(3) Uani 1 1 d . . .
C68 C -0.0776(11) 0.4843(5) 0.8274(6) 0.070(3) Uani 1 1 d . . .
H68A H -0.0955 0.4529 0.8074 0.084 Uiso 1 1 calc R . .
C69 C -0.0033(10) 0.5409(4) 0.7939(5) 0.059(3) Uani 1 1 d . . .
C601 C -0.0020(14) 0.6268(6) 0.9204(5) 0.090(4) Uani 1 1 d . . .
H60A H -0.0410 0.6117 0.9634 0.136 Uiso 1 1 calc R . .
H60B H -0.0496 0.6656 0.8996 0.136 Uiso 1 1 calc R . .
H60C H 0.1006 0.6353 0.9193 0.136 Uiso 1 1 calc R . .
C602 C -0.2064(13) 0.4130(5) 0.9253(6) 0.092(4) Uani 1 1 d . . .
H60D H -0.2155 0.3858 0.8982 0.139 Uiso 1 1 calc R . .
H60E H -0.3016 0.4233 0.9399 0.139 Uiso 1 1 calc R . .
H60F H -0.1540 0.3910 0.9608 0.139 Uiso 1 1 calc R . .
C603 C 0.0489(12) 0.5530(5) 0.7264(6) 0.082(4) Uani 1 1 d . . .
H60G H 0.0972 0.5943 0.7117 0.122 Uiso 1 1 calc R . .
H60H H -0.0325 0.5521 0.7018 0.122 Uiso 1 1 calc R . .
H60I H 0.1158 0.5202 0.7221 0.122 Uiso 1 1 calc R . .
C71 C -0.0742(9) 0.8358(4) 0.6146(4) 0.045(2) Uani 1 1 d . . .
C72 C 0.0673(10) 0.7631(5) 0.5886(4) 0.057(3) Uani 1 1 d . . .
H72A H 0.1443 0.7356 0.5876 0.068 Uiso 1 1 calc R . .
C73 C -0.0446(11) 0.7718(5) 0.5528(5) 0.068(3) Uani 1 1 d . . .
H73A H -0.0619 0.7504 0.5229 0.082 Uiso 1 1 calc R . .
C74 C -0.2576(11) 0.8423(5) 0.5375(4) 0.063(3) Uani 1 1 d . . .
C75 C -0.3884(11) 0.8083(5) 0.5565(5) 0.063(3) Uani 1 1 d . . .
C76 C -0.5076(12) 0.8347(6) 0.5282(5) 0.074(3) Uani 1 1 d . . .
H76A H -0.5955 0.8119 0.5400 0.088 Uiso 1 1 calc R . .
C77 C -0.5077(13) 0.8926(7) 0.4836(5) 0.086(4) Uani 1 1 d . . .
C78 C -0.3776(14) 0.9255(6) 0.4654(5) 0.093(4) Uani 1 1 d . . .
H78A H -0.3752 0.9651 0.4349 0.112 Uiso 1 1 calc R . .
C79 C -0.2499(13) 0.9015(6) 0.4911(5) 0.080(4) Uani 1 1 d . . .
C701 C -0.4000(12) 0.7461(5) 0.6074(6) 0.085(4) Uani 1 1 d . . .
H70A H -0.4989 0.7303 0.6134 0.127 Uiso 1 1 calc R . .
H70B H -0.3712 0.7528 0.6460 0.127 Uiso 1 1 calc R . .
H70C H -0.3375 0.7153 0.5956 0.127 Uiso 1 1 calc R . .
C702 C -0.6441(15) 0.9223(9) 0.4554(7) 0.139(7) Uani 1 1 d . . .
H70D H -0.7255 0.8936 0.4726 0.208 Uiso 1 1 calc R . .
H70E H -0.6336 0.9297 0.4105 0.208 Uiso 1 1 calc R . .
H70F H -0.6601 0.9623 0.4651 0.208 Uiso 1 1 calc R . .
C703 C -0.1058(14) 0.9371(7) 0.4718(6) 0.122(6) Uani 1 1 d . . .
H70G H -0.1190 0.9765 0.4396 0.184 Uiso 1 1 calc R . .
H70H H -0.0378 0.9109 0.4557 0.184 Uiso 1 1 calc R . .
H70I H -0.0687 0.9467 0.5077 0.184 Uiso 1 1 calc R . .
C81 C -0.4597(9) 0.7667(4) 0.8648(4) 0.049(2) Uani 1 1 d . . .
C82 C -0.6006(10) 0.7511(4) 0.8910(5) 0.063(3) Uani 1 1 d . . .
H82A H -0.6790 0.7631 0.8662 0.075 Uiso 1 1 calc R . .
C83 C -0.6243(14) 0.7182(5) 0.9530(6) 0.077(4) Uani 1 1 d . . .
H83A H -0.7193 0.7075 0.9700 0.092 Uiso 1 1 calc R . .
C84 C -0.5139(15) 0.7008(5) 0.9902(5) 0.079(4) Uani 1 1 d . . .
H84A H -0.5319 0.6798 1.0329 0.095 Uiso 1 1 calc R . .
C85 C -0.3716(13) 0.7148(5) 0.9637(5) 0.078(4) Uani 1 1 d . . .
H85A H -0.2939 0.7025 0.9889 0.094 Uiso 1 1 calc R . .
C86 C -0.3450(12) 0.7463(5) 0.9011(4) 0.063(3) Uani 1 1 d . . .
H86B H -0.2498 0.7538 0.8833 0.076 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
Zn1 0.0361(5) 0.0370(5) 0.0334(5) -0.0121(4) -0.0061(4) 0.0034(4)
Zn2 0.0372(5) 0.0394(5) 0.0357(5) -0.0129(4) 0.0054(4) -0.0028(4)
Se1 0.0337(4) 0.0317(4) 0.0506(5) -0.0119(4) -0.0028(4) 0.0022(3)
Se2 0.0570(5) 0.0362(5) 0.0313(5) -0.0103(4) -0.0020(4) -0.0021(4)
Se3 0.0422(4) 0.0453(5) 0.0312(5) -0.0130(4) -0.0078(3) 0.0136(4)
Se5 0.0420(4) 0.0463(5) 0.0325(5) -0.0126(4) 0.0063(3) -0.0130(4)
Se6 0.0377(4) 0.0342(5) 0.0557(6) -0.0143(4) 0.0012(4) -0.0031(3)
Se7 0.0610(5) 0.0418(5) 0.0348(5) -0.0101(4) -0.0025(4) -0.0007(4)
S1 0.0381(11) 0.0505(13) 0.0481(14) -0.0120(11) -0.0089(10) 0.0012(9)
S2 0.0386(11) 0.0541(14) 0.0522(15) -0.0140(12) 0.0052(10) -0.0001(10)
B1 0.033(4) 0.051(6) 0.041(6) -0.027(5) -0.012(4) 0.006(4)
B2 0.043(5) 0.040(5) 0.046(6) -0.020(5) 0.009(4) 0.001(4)
N11 0.035(4) 0.076(5) 0.038(4) -0.027(4) -0.019(3) 0.032(4)
N12 0.038(4) 0.050(5) 0.050(5) -0.008(4) -0.001(3) -0.003(3)
N21 0.043(4) 0.043(4) 0.033(4) -0.016(3) -0.014(3) 0.010(3)
N22 0.050(4) 0.051(5) 0.038(4) -0.019(4) -0.002(3) 0.002(3)
N31 0.042(4) 0.040(4) 0.038(4) -0.010(3) -0.006(3) 0.015(3)
N32 0.045(4) 0.039(4) 0.036(4) -0.014(3) -0.011(3) 0.018(3)
N51 0.040(4) 0.046(4) 0.039(4) -0.019(3) 0.006(3) -0.017(3)
N52 0.048(4) 0.032(4) 0.039(4) -0.011(3) 0.005(3) -0.007(3)
N61 0.030(4) 0.098(6) 0.045(5) -0.032(4) 0.013(3) -0.030(4)
N62 0.039(4) 0.044(4) 0.071(6) -0.009(4) -0.009(4) 0.002(3)
N71 0.049(4) 0.048(4) 0.037(4) -0.022(3) 0.016(3) -0.005(3)
N72 0.053(4) 0.071(6) 0.042(5) -0.025(4) 0.002(4) -0.018(4)
C11 0.031(4) 0.053(5) 0.049(5) -0.022(4) -0.007(4) -0.001(4)
C12 0.048(5) 0.062(6) 0.049(6) -0.010(5) -0.003(4) -0.005(4)
C13 0.032(4) 0.069(7) 0.074(7) -0.009(6) 0.012(4) -0.004(4)
C14 0.038(4) 0.042(5) 0.057(6) -0.001(5) 0.001(4) -0.003(4)
C15 0.050(5) 0.045(5) 0.056(6) -0.006(5) 0.016(5) -0.002(4)
C16 0.058(6) 0.063(7) 0.047(6) 0.016(5) 0.000(5) -0.004(5)
C17 0.055(6) 0.035(5) 0.096(9) -0.007(6) 0.017(6) -0.001(4)
C18 0.066(6) 0.041(6) 0.073(8) -0.012(5) 0.004(6) 0.001(5)
C19 0.054(5) 0.045(6) 0.071(7) -0.023(5) 0.002(5) -0.008(4)
C101 0.123(10) 0.091(9) 0.061(8) -0.021(7) 0.008(7) 0.032(8)
C102 0.088(9) 0.054(7) 0.141(13) 0.013(8) 0.012(8) 0.018(6)
C103 0.086(8) 0.070(7) 0.084(9) -0.030(7) -0.034(7) -0.006(6)
C21 0.052(5) 0.034(4) 0.023(4) -0.007(3) -0.006(3) 0.010(4)
C22 0.050(5) 0.058(6) 0.052(6) -0.030(5) -0.011(4) 0.003(4)
C23 0.060(6) 0.068(7) 0.052(6) -0.038(5) -0.011(5) 0.015(5)
C24 0.048(5) 0.059(6) 0.028(5) -0.020(4) -0.003(4) 0.009(4)
C25 0.071(6) 0.065(7) 0.038(6) -0.016(5) -0.004(5) 0.015(5)
C26 0.084(7) 0.061(7) 0.042(6) 0.002(5) 0.009(5) 0.006(6)
C27 0.071(6) 0.062(7) 0.044(6) -0.017(5) 0.007(5) -0.004(5)
C28 0.060(6) 0.065(6) 0.035(5) -0.014(5) -0.003(4) 0.006(5)
C29 0.060(5) 0.051(5) 0.031(5) -0.017(4) -0.006(4) 0.001(4)
C201 0.091(8) 0.096(9) 0.067(8) 0.004(7) -0.027(7) 0.026(7)
C202 0.072(7) 0.102(9) 0.060(7) -0.007(7) 0.022(6) -0.008(6)
C203 0.061(6) 0.075(7) 0.054(7) -0.012(6) -0.004(5) 0.005(5)
C31 0.038(4) 0.045(5) 0.021(4) -0.011(4) -0.009(3) 0.007(3)
C32 0.084(7) 0.061(6) 0.021(5) 0.003(4) -0.031(5) -0.013(5)
C33 0.072(6) 0.036(5) 0.046(6) -0.012(4) -0.019(5) 0.018(4)
C34 0.044(4) 0.045(5) 0.034(5) -0.019(4) -0.005(4) 0.015(4)
C35 0.061(5) 0.033(5) 0.044(5) -0.009(4) 0.001(4) 0.006(4)
C36 0.060(5) 0.033(5) 0.052(6) -0.012(4) -0.010(4) 0.004(4)
C37 0.068(6) 0.028(4) 0.043(5) -0.019(4) -0.017(4) 0.014(4)
C38 0.055(5) 0.045(5) 0.038(5) -0.015(4) 0.002(4) 0.004(4)
C39 0.040(4) 0.030(4) 0.045(5) -0.011(4) -0.006(4) 0.007(3)
C301 0.087(7) 0.069(7) 0.050(6) -0.013(5) 0.023(6) -0.014(6)
C302 0.099(8) 0.053(6) 0.064(7) -0.030(6) -0.018(6) 0.004(6)
C303 0.052(5) 0.056(6) 0.057(6) -0.027(5) 0.005(4) 0.001(4)
C41 0.051(5) 0.046(5) 0.046(5) -0.022(4) -0.021(4) 0.011(4)
C42 0.062(6) 0.040(5) 0.074(7) -0.021(5) -0.030(5) 0.001(4)
C43 0.108(9) 0.048(6) 0.083(9) -0.029(6) -0.057(8) 0.021(6)
C44 0.135(11) 0.065(7) 0.041(6) -0.023(6) -0.034(7) 0.041(8)
C45 0.116(9) 0.068(7) 0.052(7) -0.023(6) -0.003(6) 0.050(7)
C46 0.084(7) 0.070(7) 0.044(6) -0.017(5) -0.008(5) 0.030(6)
C51 0.041(4) 0.033(4) 0.032(4) -0.006(4) 0.004(3) -0.006(3)
C52 0.060(5) 0.054(6) 0.039(5) -0.010(4) 0.010(4) -0.020(4)
C53 0.074(6) 0.038(5) 0.047(6) -0.011(4) 0.015(5) -0.019(4)
C54 0.041(4) 0.035(5) 0.042(5) -0.014(4) -0.002(4) -0.010(4)
C55 0.057(5) 0.040(5) 0.049(6) -0.013(4) -0.003(4) -0.007(4)
C56 0.047(5) 0.034(5) 0.080(8) -0.016(5) 0.006(5) 0.000(4)
C57 0.053(5) 0.037(5) 0.049(6) -0.020(4) 0.007(4) -0.011(4)
C58 0.050(5) 0.043(5) 0.041(5) -0.015(4) 0.000(4) -0.009(4)
C59 0.040(4) 0.033(4) 0.049(5) -0.017(4) 0.007(4) -0.007(3)
C501 0.100(8) 0.066(7) 0.069(8) -0.023(6) -0.031(7) 0.023(6)
C502 0.094(8) 0.067(7) 0.071(8) -0.040(6) 0.020(6) 0.001(6)
C503 0.058(6) 0.059(6) 0.052(6) -0.019(5) -0.009(5) 0.003(5)
C61 0.043(4) 0.038(5) 0.044(5) -0.016(4) 0.007(4) -0.009(4)
C62 0.040(5) 0.074(7) 0.063(7) -0.022(6) -0.011(4) -0.010(5)
C63 0.041(5) 0.079(8) 0.082(8) 0.000(6) -0.014(5) -0.004(5)
C64 0.048(5) 0.031(5) 0.066(7) -0.001(5) 0.000(5) 0.002(4)
C65 0.061(6) 0.046(6) 0.065(7) -0.006(5) -0.010(5) -0.005(5)
C66 0.064(6) 0.064(7) 0.056(7) -0.009(5) -0.006(5) -0.003(5)
C67 0.051(6) 0.046(6) 0.089(9) -0.007(6) -0.018(6) 0.006(4)
C68 0.070(7) 0.045(6) 0.098(10) -0.029(6) -0.002(6) 0.000(5)
C69 0.063(6) 0.040(5) 0.073(7) -0.018(5) 0.003(5) 0.004(4)
C601 0.131(11) 0.077(8) 0.065(8) -0.016(7) -0.028(7) -0.019(7)
C602 0.098(9) 0.051(7) 0.111(11) 0.010(7) -0.025(8) -0.021(6)
C603 0.086(8) 0.071(8) 0.096(10) -0.043(7) 0.022(7) 0.005(6)
C71 0.059(5) 0.048(5) 0.025(4) -0.011(4) 0.010(4) -0.021(4)
C72 0.053(5) 0.070(7) 0.054(6) -0.034(5) 0.017(5) -0.014(5)
C73 0.059(6) 0.100(9) 0.066(7) -0.060(7) 0.015(5) -0.020(6)
C74 0.065(6) 0.095(8) 0.035(5) -0.030(6) 0.003(5) -0.027(6)
C75 0.064(6) 0.074(7) 0.050(6) -0.020(6) 0.001(5) -0.017(5)
C76 0.070(7) 0.101(9) 0.054(7) -0.032(7) 0.003(6) -0.028(6)
C77 0.087(8) 0.127(11) 0.039(6) -0.012(7) -0.014(6) -0.029(8)
C78 0.101(9) 0.112(11) 0.045(7) 0.014(7) -0.019(7) -0.026(8)
C79 0.098(9) 0.093(9) 0.037(6) 0.002(6) -0.009(6) -0.040(7)
C701 0.076(7) 0.080(8) 0.089(9) -0.008(7) -0.005(7) -0.027(6)
C702 0.089(10) 0.23(2) 0.082(11) -0.004(12) -0.033(8) -0.010(11)
C703 0.105(10) 0.158(14) 0.064(9) 0.036(9) -0.010(7) -0.070(10)
C81 0.055(5) 0.044(5) 0.053(6) -0.027(5) 0.012(5) -0.006(4)
C82 0.056(6) 0.044(6) 0.083(8) -0.019(5) 0.033(5) -0.005(4)
C83 0.096(9) 0.052(7) 0.082(9) -0.029(6) 0.047(7) -0.014(6)
C84 0.132(11) 0.066(8) 0.043(7) -0.031(6) 0.033(7) -0.036(8)
C85 0.117(9) 0.074(8) 0.044(6) -0.019(6) 0.002(6) -0.052(7)
C86 0.079(7) 0.070(7) 0.040(6) -0.014(5) 0.005(5) -0.035(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.268(2) . ?
Zn1 Se3 2.4650(12) . ?
Zn1 Se1 2.4818(12) . ?
Zn1 Se2 2.5066(12) . ?
Zn2 S2 2.270(2) . ?
Zn2 Se5 2.4659(12) . ?
Zn2 Se6 2.4871(12) . ?
Zn2 Se7 2.5019(13) . ?
Se1 C11 1.857(7) . ?
Se2 C21 1.871(8) . ?
Se3 C31 1.869(7) . ?
Se5 C51 1.857(7) . ?
Se6 C61 1.872(8) . ?
Se7 C71 1.858(9) . ?
S1 C41 1.771(9) . ?
S2 C81 1.771(10) . ?
B1 N21 1.554(11) . ?
B1 N11 1.558(12) . ?
B1 N31 1.559(11) . ?
B2 N51 1.562(11) . ?
B2 N71 1.574(12) . ?
B2 N61 1.595(13) . ?
N11 C12 1.353(11) . ?
N11 C11 1.356(10) . ?
N12 C11 1.350(10) . ?
N12 C13 1.373(10) . ?
N12 C14 1.475(11) . ?
N21 C21 1.335(10) . ?
N21 C22 1.403(10) . ?
N22 C21 1.358(10) . ?
N22 C23 1.388(11) . ?
N22 C24 1.434(10) . ?
N31 C31 1.334(9) . ?
N31 C32 1.376(11) . ?
N32 C31 1.371(10) . ?
N32 C33 1.387(10) . ?
N32 C34 1.452(10) . ?
N51 C51 1.368(10) . ?
N51 C52 1.387(10) . ?
N52 C51 1.353(9) . ?
N52 C53 1.382(10) . ?
N52 C54 1.435(10) . ?
N61 C61 1.340(10) . ?
N61 C62 1.367(12) . ?
N62 C61 1.321(11) . ?
N62 C63 1.372(11) . ?
N62 C64 1.460(10) . ?
N71 C71 1.353(11) . ?
N71 C72 1.409(11) . ?
N72 C73 1.357(12) . ?
N72 C71 1.362(10) . ?
N72 C74 1.450(13) . ?
C12 C13 1.342(13) . ?
C14 C15 1.361(13) . ?
C14 C19 1.401(13) . ?
C15 C16 1.402(13) . ?
C15 C101 1.522(14) . ?
C16 C17 1.388(14) . ?
C17 C18 1.363(15) . ?
C17 C102 1.538(14) . ?
C18 C19 1.399(13) . ?
C19 C103 1.480(14) . ?
C22 C23 1.335(12) . ?
C24 C29 1.380(12) . ?
C24 C25 1.403(13) . ?
C25 C26 1.370(13) . ?
C25 C201 1.531(14) . ?
C26 C27 1.415(14) . ?
C27 C28 1.365(13) . ?
C27 C202 1.515(13) . ?
C28 C29 1.383(12) . ?
C29 C203 1.496(13) . ?
C32 C33 1.380(12) . ?
C34 C39 1.373(11) . ?
C34 C35 1.393(11) . ?
C35 C36 1.363(12) . ?
C35 C301 1.519(12) . ?
C36 C37 1.388(12) . ?
C37 C38 1.365(12) . ?
C37 C302 1.499(11) . ?
C38 C39 1.408(11) . ?
C39 C303 1.503(11) . ?
C41 C42 1.383(12) . ?
C41 C46 1.395(13) . ?
C42 C43 1.365(14) . ?
C43 C44 1.373(16) . ?
C44 C45 1.401(16) . ?
C45 C46 1.402(14) . ?
C52 C53 1.325(12) . ?
C54 C55 1.385(12) . ?
C54 C59 1.385(12) . ?
C55 C56 1.400(12) . ?
C55 C501 1.517(13) . ?
C56 C57 1.391(13) . ?
C57 C58 1.378(12) . ?
C57 C502 1.502(12) . ?
C58 C59 1.404(11) . ?
C59 C503 1.487(12) . ?
C62 C63 1.344(13) . ?
C64 C69 1.381(13) . ?
C64 C65 1.389(13) . ?
C65 C66 1.383(13) . ?
C65 C601 1.492(14) . ?
C66 C67 1.378(14) . ?
C67 C68 1.374(15) . ?
C67 C602 1.536(13) . ?
C68 C69 1.408(13) . ?
C69 C603 1.505(14) . ?
C72 C73 1.339(14) . ?
C74 C75 1.403(13) . ?
C74 C79 1.413(15) . ?
C75 C76 1.364(15) . ?
C75 C701 1.509(14) . ?
C76 C77 1.378(16) . ?
C77 C78 1.384(15) . ?
C77 C702 1.521(17) . ?
C78 C79 1.394(16) . ?
C79 C703 1.525(14) . ?
C81 C86 1.385(14) . ?
C81 C82 1.400(11) . ?
C82 C83 1.375(15) . ?
C83 C84 1.355(16) . ?
C84 C85 1.410(16) . ?
C85 C86 1.382(13) . ?

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
S1 Zn1 Se3 122.46(7) . . ?
S1 Zn1 Se1 109.60(7) . . ?
Se3 Zn1 Se1 105.34(4) . . ?
S1 Zn1 Se2 104.56(7) . . ?
Se3 Zn1 Se2 105.29(4) . . ?
Se1 Zn1 Se2 109.04(4) . . ?
S2 Zn2 Se5 122.05(8) . . ?
S2 Zn2 Se6 108.98(7) . . ?
Se5 Zn2 Se6 104.86(4) . . ?
S2 Zn2 Se7 105.65(7) . . ?
Se5 Zn2 Se7 105.25(4) . . ?
Se6 Zn2 Se7 109.68(5) . . ?
C11 Se1 Zn1 99.8(3) . . ?
C21 Se2 Zn1 92.9(2) . . ?
C31 Se3 Zn1 97.1(2) . . ?
C51 Se5 Zn2 97.5(3) . . ?
C61 Se6 Zn2 100.8(2) . . ?
C71 Se7 Zn2 91.8(3) . . ?
C41 S1 Zn1 106.7(3) . . ?
C81 S2 Zn2 106.8(3) . . ?
N21 B1 N11 113.1(6) . . ?
N21 B1 N31 114.0(7) . . ?
N11 B1 N31 112.7(7) . . ?
N51 B2 N71 114.4(7) . . ?
N51 B2 N61 115.4(7) . . ?
N71 B2 N61 110.5(6) . . ?
C12 N11 C11 109.2(8) . . ?
C12 N11 B1 119.0(7) . . ?
C11 N11 B1 131.5(7) . . ?
C11 N12 C13 110.0(7) . . ?
C11 N12 C14 124.6(7) . . ?
C13 N12 C14 125.4(7) . . ?
C21 N21 C22 107.1(7) . . ?
C21 N21 B1 135.6(7) . . ?
C22 N21 B1 117.3(7) . . ?
C21 N22 C23 107.3(7) . . ?
C21 N22 C24 126.3(7) . . ?
C23 N22 C24 126.4(7) . . ?
C31 N31 C32 108.6(7) . . ?
C31 N31 B1 135.0(7) . . ?
C32 N31 B1 116.4(7) . . ?
C31 N32 C33 108.0(6) . . ?
C31 N32 C34 127.3(6) . . ?
C33 N32 C34 124.7(7) . . ?
C51 N51 C52 107.6(7) . . ?
C51 N51 B2 132.9(7) . . ?
C52 N51 B2 119.5(7) . . ?
C51 N52 C53 109.2(7) . . ?
C51 N52 C54 126.7(6) . . ?
C53 N52 C54 124.2(6) . . ?
C61 N61 C62 111.3(9) . . ?
C61 N61 B2 131.7(8) . . ?
C62 N61 B2 116.9(7) . . ?
C61 N62 C63 109.9(8) . . ?
C61 N62 C64 125.4(7) . . ?
C63 N62 C64 124.7(8) . . ?
C71 N71 C72 108.2(8) . . ?
C71 N71 B2 134.5(7) . . ?
C72 N71 B2 117.3(7) . . ?
C73 N72 C71 110.2(8) . . ?
C73 N72 C74 125.4(8) . . ?
C71 N72 C74 124.3(8) . . ?
N12 C11 N11 105.9(7) . . ?
N12 C11 Se1 123.6(6) . . ?
N11 C11 Se1 130.5(7) . . ?
C13 C12 N11 108.8(8) . . ?
C12 C13 N12 106.2(8) . . ?
C15 C14 C19 124.0(9) . . ?
C15 C14 N12 119.0(8) . . ?
C19 C14 N12 116.9(9) . . ?
C14 C15 C16 116.6(9) . . ?
C14 C15 C101 122.1(9) . . ?
C16 C15 C101 121.3(10) . . ?
C17 C16 C15 121.4(10) . . ?
C18 C17 C16 120.0(10) . . ?
C18 C17 C102 121.9(11) . . ?
C16 C17 C102 118.1(12) . . ?
C17 C18 C19 120.8(10) . . ?
C14 C19 C18 117.0(10) . . ?
C14 C19 C103 121.9(9) . . ?
C18 C19 C103 121.0(9) . . ?
N21 C21 N22 109.5(7) . . ?
N21 C21 Se2 128.7(6) . . ?
N22 C21 Se2 121.8(6) . . ?
C23 C22 N21 108.2(8) . . ?
C22 C23 N22 107.9(8) . . ?
C29 C24 C25 121.8(8) . . ?
C29 C24 N22 120.3(8) . . ?
C25 C24 N22 117.9(8) . . ?
C26 C25 C24 118.4(9) . . ?
C26 C25 C201 120.8(10) . . ?
C24 C25 C201 120.8(9) . . ?
C25 C26 C27 121.6(10) . . ?
C28 C27 C26 117.0(9) . . ?
C28 C27 C202 121.3(10) . . ?
C26 C27 C202 121.6(10) . . ?
C27 C28 C29 123.8(9) . . ?
C24 C29 C28 117.3(9) . . ?
C24 C29 C203 122.1(8) . . ?
C28 C29 C203 120.6(9) . . ?
N31 C31 N32 108.9(6) . . ?
N31 C31 Se3 129.2(6) . . ?
N32 C31 Se3 122.0(5) . . ?
N31 C32 C33 108.1(7) . . ?
C32 C33 N32 106.4(7) . . ?
C39 C34 C35 122.5(8) . . ?
C39 C34 N32 120.1(7) . . ?
C35 C34 N32 117.4(7) . . ?
C36 C35 C34 117.9(8) . . ?
C36 C35 C301 119.4(8) . . ?
C34 C35 C301 122.7(8) . . ?
C35 C36 C37 122.7(8) . . ?
C38 C37 C36 117.3(8) . . ?
C38 C37 C302 122.0(8) . . ?
C36 C37 C302 120.7(8) . . ?
C37 C38 C39 123.0(8) . . ?
C34 C39 C38 116.5(7) . . ?
C34 C39 C303 122.8(7) . . ?
C38 C39 C303 120.7(7) . . ?
C42 C41 C46 117.7(9) . . ?
C42 C41 S1 118.8(7) . . ?
C46 C41 S1 123.5(7) . . ?
C43 C42 C41 122.2(10) . . ?
C42 C43 C44 120.4(11) . . ?
C43 C44 C45 119.8(11) . . ?
C44 C45 C46 118.9(11) . . ?
C41 C46 C45 120.9(10) . . ?
N52 C51 N51 107.0(6) . . ?
N52 C51 Se5 123.1(6) . . ?
N51 C51 Se5 129.9(6) . . ?
C53 C52 N51 108.8(8) . . ?
C52 C53 N52 107.4(7) . . ?
C55 C54 C59 122.5(8) . . ?
C55 C54 N52 117.8(8) . . ?
C59 C54 N52 119.7(7) . . ?
C54 C55 C56 118.6(9) . . ?
C54 C55 C501 122.4(8) . . ?
C56 C55 C501 119.0(9) . . ?
C57 C56 C55 121.1(9) . . ?
C58 C57 C56 118.0(8) . . ?
C58 C57 C502 122.7(9) . . ?
C56 C57 C502 119.3(9) . . ?
C57 C58 C59 123.1(9) . . ?
C54 C59 C58 116.6(8) . . ?
C54 C59 C503 123.4(8) . . ?
C58 C59 C503 120.0(8) . . ?
N62 C61 N61 105.7(8) . . ?
N62 C61 Se6 124.0(6) . . ?
N61 C61 Se6 130.2(7) . . ?
C63 C62 N61 105.0(8) . . ?
C62 C63 N62 107.9(9) . . ?
C69 C64 C65 123.6(8) . . ?
C69 C64 N62 118.1(9) . . ?
C65 C64 N62 118.3(9) . . ?
C66 C65 C64 116.8(9) . . ?
C66 C65 C601 121.0(10) . . ?
C64 C65 C601 122.3(9) . . ?
C67 C66 C65 122.0(10) . . ?
C68 C67 C66 119.8(10) . . ?
C68 C67 C602 120.5(11) . . ?
C66 C67 C602 119.7(11) . . ?
C67 C68 C69 120.6(10) . . ?
C64 C69 C68 117.2(10) . . ?
C64 C69 C603 120.9(9) . . ?
C68 C69 C603 121.8(10) . . ?
N71 C71 N72 106.4(8) . . ?
N71 C71 Se7 129.8(6) . . ?
N72 C71 Se7 123.8(7) . . ?
C73 C72 N71 107.3(9) . . ?
C72 C73 N72 107.7(8) . . ?
C75 C74 C79 121.4(11) . . ?
C75 C74 N72 119.1(10) . . ?
C79 C74 N72 119.5(9) . . ?
C76 C75 C74 117.1(11) . . ?
C76 C75 C701 120.6(9) . . ?
C74 C75 C701 122.3(10) . . ?
C75 C76 C77 124.3(10) . . ?
C76 C77 C78 117.8(12) . . ?
C76 C77 C702 122.9(11) . . ?
C78 C77 C702 119.3(13) . . ?
C77 C78 C79 121.7(12) . . ?
C78 C79 C74 117.7(10) . . ?
C78 C79 C703 122.5(11) . . ?
C74 C79 C703 119.8(11) . . ?
C86 C81 C82 119.4(10) . . ?
C86 C81 S2 123.0(7) . . ?
C82 C81 S2 117.6(8) . . ?
C83 C82 C81 120.0(11) . . ?
C84 C83 C82 121.5(10) . . ?
C83 C84 C85 118.8(11) . . ?
C86 C85 C84 120.7(12) . . ?
C81 C86 C85 119.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.954
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.171

# Attachment 'TSZNS10P.CIF'

data_tszns10p
_database_code_depnum_ccdc_archive 'CCDC 610262'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H95 B2 N17 Se6 Zn'
_chemical_formula_weight         1879.50

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'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.640(3)
_cell_length_b                   18.829(3)
_cell_length_c                   24.172(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.623(2)
_cell_angle_gamma                90.00
_cell_volume                     9384(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    3620
_cell_measurement_theta_min      4.536
_cell_measurement_theta_max      41.589

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_T_max  0.7784
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            30881
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.2175
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.35
_reflns_number_total             10934
_reflns_number_gt                3457
_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 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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.091 0.250 694.4 114.3
2 0.000 0.090 0.750 695.0 114.9
3 0.328 0.102 0.544 5.4 0.5
4 0.672 0.102 0.956 5.5 0.2
5 0.500 0.409 0.250 694.4 114.3
6 0.500 0.590 0.750 694.9 114.9
7 0.172 0.398 0.456 5.8 0.1
8 0.828 0.398 0.044 5.7 0.4
9 0.172 0.602 0.956 5.5 0.2
10 0.828 0.602 0.544 5.4 0.5
11 0.328 0.898 0.044 5.7 0.4
12 0.672 0.898 0.456 5.8 0.1
_platon_squeeze_details          
;
The unit cell contains 20 acetonitrile molecules which have been
treated as a diffuse contribution to the overall scattering without
specific atom positions by SQUEEZE/PLATON.
;

_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^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10934
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
Zn Zn 0.5000 -0.07024(4) 0.2500 0.0505(3) Uani 1 2 d S . .
Se1 Se 0.57717(3) -0.01333(3) 0.18940(2) 0.05689(18) Uani 1 1 d . . .
Se2 Se 0.42386(3) -0.15108(3) 0.19759(2) 0.05881(19) Uani 1 1 d . . .
Se3 Se 0.35563(3) 0.08073(3) 0.01189(3) 0.0775(2) Uani 1 1 d . . .
N11 N 0.4769(2) 0.0723(2) 0.13424(17) 0.0531(12) Uani 1 1 d . . .
N12 N 0.5689(3) 0.1274(2) 0.14667(18) 0.0607(14) Uani 1 1 d . . .
N21 N 0.44145(19) -0.0523(2) 0.10793(19) 0.0488(12) Uani 1 1 d . . .
N22 N 0.4654(2) -0.1602(2) 0.0879(2) 0.0541(12) Uani 1 1 d . . .
N31 N 0.3554(2) 0.0422(2) 0.1282(2) 0.0575(13) Uani 1 1 d . . .
N32 N 0.2613(3) 0.0777(2) 0.0925(2) 0.0617(13) Uani 1 1 d . . .
B B 0.4240(3) 0.0141(3) 0.1417(3) 0.0543(19) Uani 1 1 d . . .
H1 H 0.4219(17) 0.000(2) 0.1893(18) 0.065 Uiso 1 1 d . . .
C11 C 0.5370(3) 0.0659(3) 0.1546(2) 0.0511(15) Uani 1 1 d . . .
C12 C 0.4701(3) 0.1405(3) 0.1133(2) 0.0660(18) Uani 1 1 d . . .
H12A H 0.4320 0.1600 0.0967 0.079 Uiso 1 1 calc R . .
C13 C 0.5265(4) 0.1737(3) 0.1205(2) 0.0656(18) Uani 1 1 d . . .
H13A H 0.5357 0.2204 0.1097 0.079 Uiso 1 1 calc R . .
C41 C 0.6350(4) 0.1405(3) 0.1642(3) 0.0614(17) Uani 1 1 d . . .
C42 C 0.6482(5) 0.1682(3) 0.2177(3) 0.098(3) Uani 1 1 d . . .
C43 C 0.7133(6) 0.1797(5) 0.2327(4) 0.145(5) Uani 1 1 d . . .
H43A H 0.7238 0.1977 0.2683 0.174 Uiso 1 1 calc R . .
C44 C 0.7612(6) 0.1666(5) 0.1995(5) 0.144(5) Uani 1 1 d . . .
C45 C 0.7466(4) 0.1381(4) 0.1464(4) 0.112(3) Uani 1 1 d . . .
H45A H 0.7803 0.1277 0.1228 0.134 Uiso 1 1 calc R . .
C46 C 0.6835(4) 0.1255(3) 0.1289(3) 0.073(2) Uani 1 1 d . . .
C47 C 0.5933(4) 0.1840(4) 0.2543(3) 0.157(4) Uani 1 1 d . . .
H47A H 0.6104 0.2025 0.2895 0.236 Uiso 1 1 calc R . .
H47B H 0.5692 0.1407 0.2606 0.236 Uiso 1 1 calc R . .
H47C H 0.5647 0.2189 0.2366 0.236 Uiso 1 1 calc R . .
C48 C 0.8325(4) 0.1772(5) 0.2176(4) 0.245(6) Uani 1 1 d . . .
H48A H 0.8355 0.1969 0.2548 0.368 Uiso 1 1 calc R . .
H48B H 0.8526 0.2096 0.1923 0.368 Uiso 1 1 calc R . .
H48C H 0.8548 0.1319 0.2173 0.368 Uiso 1 1 calc R . .
C49 C 0.6674(3) 0.0966(3) 0.0717(3) 0.105(2) Uani 1 1 d . . .
H49A H 0.7071 0.0892 0.0526 0.158 Uiso 1 1 calc R . .
H49B H 0.6401 0.1303 0.0511 0.158 Uiso 1 1 calc R . .
H49C H 0.6446 0.0518 0.0747 0.158 Uiso 1 1 calc R . .
C21 C 0.4429(2) -0.1189(3) 0.1281(2) 0.0505(15) Uani 1 1 d . . .
C22 C 0.4630(3) -0.0536(3) 0.0548(2) 0.0634(17) Uani 1 1 d . . .
H22A H 0.4662 -0.0140 0.0313 0.076 Uiso 1 1 calc R . .
C23 C 0.4787(3) -0.1198(3) 0.0423(2) 0.0721(18) Uani 1 1 d . . .
H23A H 0.4954 -0.1359 0.0090 0.087 Uiso 1 1 calc R . .
C51 C 0.4760(3) -0.2371(3) 0.0919(2) 0.0666(18) Uani 1 1 d . . .
C52 C 0.4251(4) -0.2815(4) 0.0711(3) 0.083(2) Uani 1 1 d . . .
C53 C 0.4371(4) -0.3543(4) 0.0749(3) 0.112(3) Uani 1 1 d . . .
H53A H 0.4043 -0.3865 0.0634 0.135 Uiso 1 1 calc R . .
C54 C 0.4967(5) -0.3802(4) 0.0956(3) 0.106(3) Uani 1 1 d . . .
C55 C 0.5431(3) -0.3339(3) 0.1137(3) 0.093(2) Uani 1 1 d . . .
H55A H 0.5830 -0.3520 0.1278 0.112 Uiso 1 1 calc R . .
C56 C 0.5344(3) -0.2611(3) 0.1124(3) 0.0725(19) Uani 1 1 d . . .
C57 C 0.3610(3) -0.2530(3) 0.0489(3) 0.124(3) Uani 1 1 d . . .
H57A H 0.3333 -0.2922 0.0369 0.186 Uiso 1 1 calc R . .
H57B H 0.3679 -0.2219 0.0178 0.186 Uiso 1 1 calc R . .
H57C H 0.3404 -0.2267 0.0778 0.186 Uiso 1 1 calc R . .
C58 C 0.5065(4) -0.4604(3) 0.0986(3) 0.177(4) Uani 1 1 d . . .
H58A H 0.5499 -0.4706 0.1137 0.265 Uiso 1 1 calc R . .
H58B H 0.5011 -0.4805 0.0617 0.265 Uiso 1 1 calc R . .
H58C H 0.4748 -0.4810 0.1223 0.265 Uiso 1 1 calc R . .
C59 C 0.5872(3) -0.2108(3) 0.1344(2) 0.097(2) Uani 1 1 d . . .
H59A H 0.5725 -0.1621 0.1300 0.146 Uiso 1 1 calc R . .
H59B H 0.6261 -0.2177 0.1139 0.146 Uiso 1 1 calc R . .
H59C H 0.5969 -0.2205 0.1733 0.146 Uiso 1 1 calc R . .
C31 C 0.3234(3) 0.0656(3) 0.0796(2) 0.0587(16) Uani 1 1 d . . .
C32 C 0.3093(3) 0.0396(3) 0.1678(2) 0.0638(18) Uani 1 1 d . . .
H32A H 0.3178 0.0243 0.2044 0.077 Uiso 1 1 calc R . .
C33 C 0.2513(3) 0.0614(3) 0.1480(3) 0.0766(19) Uani 1 1 d . . .
H33A H 0.2126 0.0650 0.1669 0.092 Uiso 1 1 calc R . .
C61 C 0.2106(3) 0.1022(3) 0.0547(3) 0.0645(17) Uani 1 1 d . . .
C62 C 0.2024(4) 0.1753(3) 0.0501(3) 0.077(2) Uani 1 1 d . . .
C63 C 0.1522(4) 0.1980(4) 0.0151(3) 0.090(2) Uani 1 1 d . . .
H63A H 0.1451 0.2471 0.0115 0.108 Uiso 1 1 calc R . .
C64 C 0.1119(4) 0.1528(5) -0.0148(3) 0.108(3) Uani 1 1 d . . .
C65 C 0.1237(4) 0.0809(4) -0.0091(3) 0.110(3) Uani 1 1 d . . .
H65A H 0.0976 0.0488 -0.0299 0.132 Uiso 1 1 calc R . .
C66 C 0.1724(4) 0.0546(4) 0.0261(3) 0.086(2) Uani 1 1 d . . .
C67 C 0.2459(3) 0.2265(3) 0.0815(3) 0.095(2) Uani 1 1 d . . .
H67A H 0.2324 0.2748 0.0729 0.143 Uiso 1 1 calc R . .
H67B H 0.2903 0.2197 0.0712 0.143 Uiso 1 1 calc R . .
H67C H 0.2430 0.2183 0.1210 0.143 Uiso 1 1 calc R . .
C68 C 0.0564(3) 0.1789(4) -0.0511(3) 0.161(4) Uani 1 1 d . . .
H68A H 0.0553 0.2304 -0.0503 0.242 Uiso 1 1 calc R . .
H68B H 0.0161 0.1603 -0.0379 0.242 Uiso 1 1 calc R . .
H68C H 0.0617 0.1629 -0.0888 0.242 Uiso 1 1 calc R . .
C69 C 0.1836(3) -0.0257(3) 0.0331(3) 0.119(3) Uani 1 1 d . . .
H69A H 0.2198 -0.0337 0.0593 0.179 Uiso 1 1 calc R . .
H69B H 0.1932 -0.0464 -0.0024 0.179 Uiso 1 1 calc R . .
H69C H 0.1449 -0.0476 0.0466 0.179 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
Zn 0.0639(6) 0.0399(5) 0.0477(6) 0.000 0.0043(5) 0.000
Se1 0.0634(4) 0.0444(3) 0.0632(4) 0.0045(3) 0.0064(3) -0.0075(3)
Se2 0.0761(5) 0.0489(3) 0.0513(4) 0.0090(3) 0.0019(3) -0.0169(3)
Se3 0.1087(6) 0.0749(4) 0.0493(4) 0.0086(4) 0.0078(4) 0.0017(4)
N11 0.073(4) 0.038(3) 0.049(3) 0.009(2) 0.004(3) -0.007(3)
N12 0.090(4) 0.043(3) 0.050(3) 0.005(3) 0.002(3) -0.024(3)
N21 0.067(3) 0.038(3) 0.042(3) 0.003(3) 0.010(3) -0.005(2)
N22 0.072(3) 0.039(3) 0.051(3) -0.002(3) 0.006(3) -0.011(3)
N31 0.073(4) 0.049(3) 0.051(4) 0.005(3) 0.018(3) 0.000(3)
N32 0.069(4) 0.062(3) 0.054(4) 0.004(3) 0.006(3) 0.006(3)
B 0.058(5) 0.051(4) 0.054(5) 0.015(4) 0.005(4) 0.009(4)
C11 0.067(5) 0.051(4) 0.036(4) 0.002(3) 0.012(3) -0.008(4)
C12 0.088(5) 0.049(4) 0.060(4) 0.009(3) -0.008(4) -0.002(4)
C13 0.111(6) 0.036(4) 0.049(4) 0.013(3) -0.012(4) -0.008(4)
C41 0.076(6) 0.046(4) 0.061(5) 0.018(4) -0.008(5) -0.036(4)
C42 0.175(9) 0.074(5) 0.044(5) 0.009(4) -0.015(6) -0.070(5)
C43 0.220(13) 0.137(7) 0.071(8) 0.030(6) -0.053(8) -0.144(9)
C44 0.165(12) 0.129(8) 0.131(11) 0.078(8) -0.067(8) -0.114(8)
C45 0.093(7) 0.113(6) 0.127(8) 0.051(6) -0.018(6) -0.054(5)
C46 0.069(6) 0.070(5) 0.081(6) 0.032(4) 0.006(5) -0.021(4)
C47 0.305(12) 0.114(6) 0.056(6) -0.026(5) 0.042(7) -0.067(7)
C48 0.190(9) 0.291(12) 0.242(11) 0.152(9) -0.125(8) -0.204(9)
C49 0.126(6) 0.128(6) 0.062(5) 0.016(5) 0.014(5) -0.012(5)
C21 0.056(4) 0.045(4) 0.052(4) -0.004(3) 0.014(3) -0.017(3)
C22 0.088(5) 0.055(4) 0.049(5) 0.005(3) 0.024(4) 0.000(4)
C23 0.103(5) 0.063(4) 0.053(5) 0.001(4) 0.027(4) -0.003(4)
C51 0.078(5) 0.055(4) 0.068(5) -0.009(4) 0.011(4) -0.003(4)
C52 0.097(6) 0.077(5) 0.073(5) -0.006(4) -0.016(4) -0.034(5)
C53 0.158(8) 0.053(5) 0.125(7) -0.013(5) -0.005(6) -0.032(6)
C54 0.143(8) 0.050(5) 0.126(8) -0.021(5) 0.012(6) -0.016(6)
C55 0.107(6) 0.056(5) 0.117(6) -0.016(4) -0.001(5) 0.019(4)
C56 0.078(5) 0.045(4) 0.095(6) -0.013(4) 0.008(4) 0.005(4)
C57 0.128(7) 0.107(6) 0.132(7) 0.004(5) -0.048(6) -0.035(5)
C58 0.231(9) 0.048(5) 0.249(11) -0.026(6) -0.015(8) -0.001(5)
C59 0.088(5) 0.076(4) 0.126(6) -0.035(4) -0.019(4) 0.009(4)
C31 0.075(5) 0.047(4) 0.054(5) 0.009(3) 0.010(4) 0.000(3)
C32 0.083(5) 0.058(4) 0.051(5) 0.017(3) 0.012(4) 0.006(4)
C33 0.099(6) 0.073(4) 0.059(5) 0.014(4) 0.016(5) 0.025(4)
C61 0.071(5) 0.062(5) 0.059(5) 0.013(4) -0.015(4) 0.011(4)
C62 0.118(6) 0.051(5) 0.064(5) 0.011(4) 0.003(4) 0.012(4)
C63 0.122(7) 0.070(5) 0.078(6) 0.033(5) 0.001(5) 0.019(5)
C64 0.138(7) 0.092(6) 0.090(6) 0.021(6) -0.035(5) 0.013(6)
C65 0.137(7) 0.092(6) 0.097(6) 0.013(5) -0.047(5) -0.004(6)
C66 0.097(6) 0.082(6) 0.077(6) 0.012(5) -0.019(4) -0.004(5)
C67 0.116(6) 0.068(4) 0.104(6) -0.014(4) 0.023(5) -0.001(4)
C68 0.165(8) 0.173(8) 0.139(8) 0.047(6) -0.072(6) 0.060(6)
C69 0.162(7) 0.051(4) 0.142(7) 0.000(4) -0.039(5) -0.009(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
Zn Se1 2.4585(7) . ?
Zn Se1 2.4585(7) 2_655 ?
Zn Se2 2.4918(7) 2_655 ?
Zn Se2 2.4918(7) . ?
Zn H1 2.51(4) . ?
Se1 C11 1.885(5) . ?
Se2 C21 1.845(5) . ?
Se3 C31 1.816(6) . ?
N11 C11 1.320(5) . ?
N11 C12 1.387(6) . ?
N11 B 1.561(7) . ?
N12 C11 1.349(6) . ?
N12 C13 1.369(6) . ?
N12 C41 1.433(6) . ?
N21 C21 1.346(5) . ?
N21 C22 1.379(6) . ?
N21 B 1.544(7) . ?
N22 C21 1.343(6) . ?
N22 C23 1.379(6) . ?
N22 C51 1.467(6) . ?
N31 C32 1.381(6) . ?
N31 C31 1.392(6) . ?
N31 B 1.534(7) . ?
N32 C31 1.353(6) . ?
N32 C33 1.400(6) . ?
N32 C61 1.434(6) . ?
C12 C13 1.325(6) . ?
C41 C46 1.373(7) . ?
C41 C42 1.409(8) . ?
C42 C43 1.393(10) . ?
C42 C47 1.500(9) . ?
C43 C44 1.324(12) . ?
C44 C45 1.411(11) . ?
C44 C48 1.531(11) . ?
C45 C46 1.371(8) . ?
C46 C49 1.508(8) . ?
C22 C23 1.326(6) . ?
C51 C56 1.360(7) . ?
C51 C52 1.416(7) . ?
C52 C53 1.395(8) . ?
C52 C57 1.505(7) . ?
C53 C54 1.394(8) . ?
C54 C55 1.353(8) . ?
C54 C58 1.525(8) . ?
C55 C56 1.382(7) . ?
C56 C59 1.523(7) . ?
C32 C33 1.334(6) . ?
C61 C66 1.361(7) . ?
C61 C62 1.390(7) . ?
C62 C63 1.375(7) . ?
C62 C67 1.502(7) . ?
C63 C64 1.373(8) . ?
C64 C65 1.381(8) . ?
C64 C68 1.494(8) . ?
C65 C66 1.378(8) . ?
C66 C69 1.538(7) . ?

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
Se1 Zn Se1 128.33(4) . 2_655 ?
Se1 Zn Se2 99.11(2) . 2_655 ?
Se1 Zn Se2 111.97(2) 2_655 2_655 ?
Se1 Zn Se2 111.97(2) . . ?
Se1 Zn Se2 99.11(2) 2_655 . ?
Se2 Zn Se2 104.70(4) 2_655 . ?
Se1 Zn H1 80.6(9) . . ?
Se1 Zn H1 72.6(9) 2_655 . ?
Se2 Zn H1 173.6(9) 2_655 . ?
Se2 Zn H1 69.7(9) . . ?
C11 Se1 Zn 109.09(18) . . ?
C21 Se2 Zn 96.12(16) . . ?
C11 N11 C12 107.4(5) . . ?
C11 N11 B 122.9(5) . . ?
C12 N11 B 129.2(5) . . ?
C11 N12 C13 107.9(5) . . ?
C11 N12 C41 124.8(5) . . ?
C13 N12 C41 127.4(5) . . ?
C21 N21 C22 108.5(4) . . ?
C21 N21 B 124.4(5) . . ?
C22 N21 B 126.8(5) . . ?
C21 N22 C23 110.3(4) . . ?
C21 N22 C51 125.4(5) . . ?
C23 N22 C51 124.3(5) . . ?
C32 N31 C31 106.4(5) . . ?
C32 N31 B 120.0(6) . . ?
C31 N31 B 133.3(6) . . ?
C31 N32 C33 111.6(5) . . ?
C31 N32 C61 125.4(6) . . ?
C33 N32 C61 123.0(6) . . ?
N31 B N21 113.7(5) . . ?
N31 B N11 112.2(5) . . ?
N21 B N11 109.0(5) . . ?
N11 C11 N12 109.0(5) . . ?
N11 C11 Se1 128.7(5) . . ?
N12 C11 Se1 122.3(5) . . ?
C13 C12 N11 108.3(5) . . ?
C12 C13 N12 107.5(5) . . ?
C46 C41 C42 122.1(7) . . ?
C46 C41 N12 119.5(6) . . ?
C42 C41 N12 118.4(7) . . ?
C43 C42 C41 116.1(8) . . ?
C43 C42 C47 124.2(8) . . ?
C41 C42 C47 119.7(8) . . ?
C44 C43 C42 123.4(10) . . ?
C43 C44 C45 119.2(10) . . ?
C43 C44 C48 122.4(12) . . ?
C45 C44 C48 118.3(11) . . ?
C46 C45 C44 120.4(9) . . ?
C45 C46 C41 118.8(8) . . ?
C45 C46 C49 120.7(8) . . ?
C41 C46 C49 120.5(7) . . ?
N22 C21 N21 106.3(4) . . ?
N22 C21 Se2 124.3(4) . . ?
N21 C21 Se2 129.3(5) . . ?
C23 C22 N21 108.8(5) . . ?
C22 C23 N22 106.1(5) . . ?
C56 C51 C52 124.2(6) . . ?
C56 C51 N22 118.7(6) . . ?
C52 C51 N22 117.0(6) . . ?
C53 C52 C51 115.6(7) . . ?
C53 C52 C57 121.6(7) . . ?
C51 C52 C57 122.8(6) . . ?
C54 C53 C52 121.1(7) . . ?
C55 C54 C53 119.4(7) . . ?
C55 C54 C58 122.1(8) . . ?
C53 C54 C58 118.4(8) . . ?
C54 C55 C56 122.8(7) . . ?
C51 C56 C55 116.8(6) . . ?
C51 C56 C59 121.9(5) . . ?
C55 C56 C59 121.2(6) . . ?
N32 C31 N31 106.0(5) . . ?
N32 C31 Se3 124.8(5) . . ?
N31 C31 Se3 129.2(5) . . ?
C33 C32 N31 112.0(6) . . ?
C32 C33 N32 104.0(6) . . ?
C66 C61 C62 123.0(6) . . ?
C66 C61 N32 120.0(6) . . ?
C62 C61 N32 116.9(6) . . ?
C63 C62 C61 116.4(6) . . ?
C63 C62 C67 121.8(6) . . ?
C61 C62 C67 121.8(7) . . ?
C62 C63 C64 123.5(7) . . ?
C63 C64 C65 117.1(7) . . ?
C63 C64 C68 122.4(8) . . ?
C65 C64 C68 120.5(8) . . ?
C66 C65 C64 122.3(7) . . ?
C61 C66 C65 117.7(6) . . ?
C61 C66 C69 120.7(6) . . ?
C65 C66 C69 121.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.932
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.080

# Attachment 'TseCoI.CIF'

data_retry1
_database_code_depnum_ccdc_archive 'CCDC 610263'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H49 B Co I N9 Se3'
_chemical_formula_weight         1113.42

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.7744(8)
_cell_length_b                   14.7744(8)
_cell_length_c                   38.319(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7243.7(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3306
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(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            16578
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.23
_reflns_number_total             3783
_reflns_number_gt                3279
_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 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^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3783
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.006

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
Co Co 0.0000 0.0000 0.203998(19) 0.03521(16) Uani 1 3 d S . .
Se Se -0.17549(2) -0.05393(3) 0.225577(9) 0.03918(10) Uani 1 1 d . . .
I I 0.0000 0.0000 0.137047(11) 0.06445(15) Uani 1 3 d S . .
N11 N -0.09746(19) -0.10498(19) 0.28855(6) 0.0324(5) Uani 1 1 d . . .
N12 N -0.24290(19) -0.23373(19) 0.26816(7) 0.0341(5) Uani 1 1 d . . .
C11 C -0.1698(2) -0.1324(2) 0.26307(8) 0.0324(6) Uani 1 1 d . . .
C12 C -0.1255(2) -0.1919(2) 0.30919(8) 0.0373(7) Uani 1 1 d . . .
H12A H -0.0880 -0.1948 0.3282 0.045 Uiso 1 1 calc R . .
C13 C -0.2156(3) -0.2712(3) 0.29721(9) 0.0391(7) Uani 1 1 d . . .
H13A H -0.2526 -0.3382 0.3065 0.047 Uiso 1 1 calc R . .
C21 C -0.3382(2) -0.2968(2) 0.24906(8) 0.0347(6) Uani 1 1 d . . .
C22 C -0.3379(3) -0.3581(3) 0.22170(9) 0.0427(7) Uani 1 1 d . . .
C23 C -0.4342(3) -0.4278(3) 0.20662(9) 0.0495(9) Uani 1 1 d . . .
H23A H -0.4361 -0.4700 0.1883 0.059 Uiso 1 1 calc R . .
C24 C -0.5265(3) -0.4359(3) 0.21790(9) 0.0526(9) Uani 1 1 d . . .
C25 C -0.5227(3) -0.3718(3) 0.24474(10) 0.0505(9) Uani 1 1 d . . .
H25A H -0.5845 -0.3761 0.2523 0.061 Uiso 1 1 calc R . .
C26 C -0.4288(3) -0.3007(3) 0.26086(9) 0.0407(7) Uani 1 1 d . . .
C27 C -0.2380(3) -0.3471(4) 0.20732(11) 0.0633(11) Uani 1 1 d . . .
H27A H -0.2142 -0.2985 0.1882 0.095 Uiso 1 1 calc R . .
H27B H -0.2505 -0.4139 0.1993 0.095 Uiso 1 1 calc R . .
H27C H -0.1858 -0.3219 0.2253 0.095 Uiso 1 1 calc R . .
C28 C -0.6285(4) -0.5128(4) 0.20118(14) 0.0851(16) Uani 1 1 d . . .
H28A H -0.6747 -0.5600 0.2186 0.128 Uiso 1 1 calc R . .
H28B H -0.6161 -0.5517 0.1836 0.128 Uiso 1 1 calc R . .
H28C H -0.6596 -0.4760 0.1907 0.128 Uiso 1 1 calc R . .
C29 C -0.4262(3) -0.2323(3) 0.29036(10) 0.0568(10) Uani 1 1 d . . .
H29A H -0.4004 -0.2485 0.3110 0.085 Uiso 1 1 calc R . .
H29B H -0.4955 -0.2445 0.2946 0.085 Uiso 1 1 calc R . .
H29C H -0.3811 -0.1603 0.2843 0.085 Uiso 1 1 calc R . .
B B 0.0000 0.0000 0.29915(15) 0.0326(11) Uani 1 3 d S . .
H1 H 0.0000 0.0000 0.3288(18) 0.07(2) Uiso 1 3 d S . .
C31 C 0.0064(5) 0.2078(7) 0.06373(17) 0.119(2) Uani 1 1 d . . .
H31A H 0.0289 0.2147 0.0876 0.179 Uiso 1 1 calc R . .
H31B H -0.0482 0.1372 0.0595 0.179 Uiso 1 1 calc R . .
H31C H -0.0195 0.2547 0.0593 0.179 Uiso 1 1 calc R . .
C32 C 0.0935(4) 0.2329(5) 0.04086(13) 0.0761(14) Uani 1 1 d . . .
N31 N 0.1621(4) 0.2563(5) 0.02359(13) 0.1005(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.0343(2) 0.0343(2) 0.0370(4) 0.000 0.000 0.01716(12)
Se 0.03079(16) 0.03819(18) 0.04563(18) 0.00931(13) -0.00117(13) 0.01505(13)
I 0.0752(2) 0.0752(2) 0.0429(2) 0.000 0.000 0.03761(11)
N11 0.0281(12) 0.0302(13) 0.0399(13) 0.0011(10) 0.0019(10) 0.0154(10)
N12 0.0303(12) 0.0286(13) 0.0402(14) 0.0033(10) 0.0021(10) 0.0123(11)
C11 0.0284(14) 0.0300(14) 0.0397(15) 0.0020(12) 0.0044(12) 0.0153(12)
C12 0.0357(16) 0.0344(16) 0.0421(17) 0.0073(12) 0.0009(13) 0.0178(13)
C13 0.0411(17) 0.0312(16) 0.0416(17) 0.0079(13) 0.0008(14) 0.0155(14)
C21 0.0316(15) 0.0302(15) 0.0379(16) 0.0018(12) -0.0006(12) 0.0121(12)
C22 0.0479(19) 0.0353(17) 0.0389(17) 0.0030(14) 0.0062(14) 0.0163(14)
C23 0.058(2) 0.0381(18) 0.0385(18) -0.0033(14) -0.0037(16) 0.0136(17)
C24 0.045(2) 0.046(2) 0.0480(19) 0.0008(16) -0.0117(16) 0.0094(17)
C25 0.0329(17) 0.053(2) 0.059(2) 0.0057(17) -0.0021(15) 0.0162(16)
C26 0.0337(17) 0.0386(18) 0.0442(18) 0.0045(14) 0.0031(13) 0.0140(14)
C27 0.059(3) 0.061(3) 0.068(3) -0.007(2) 0.015(2) 0.029(2)
C28 0.051(3) 0.081(3) 0.088(4) -0.016(3) -0.020(2) 0.007(2)
C29 0.041(2) 0.060(2) 0.062(2) -0.0112(19) 0.0071(17) 0.0198(18)
B 0.0327(17) 0.0327(17) 0.033(3) 0.000 0.000 0.0163(9)
C31 0.069(4) 0.167(7) 0.105(5) 0.021(5) 0.006(3) 0.047(4)
C32 0.057(3) 0.100(4) 0.072(3) 0.009(3) -0.010(2) 0.040(3)
N31 0.079(3) 0.156(5) 0.087(3) -0.006(3) -0.012(3) 0.074(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
Co Se 2.4444(4) 3 ?
Co Se 2.4444(4) . ?
Co Se 2.4444(4) 2 ?
Co I 2.5655(9) . ?
Se C11 1.874(3) . ?
N11 C11 1.352(4) . ?
N11 C12 1.383(4) . ?
N11 B 1.553(3) . ?
N12 C11 1.352(4) . ?
N12 C13 1.390(4) . ?
N12 C21 1.441(4) . ?
C12 C13 1.340(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C21 C22 1.388(4) . ?
C21 C26 1.386(5) . ?
C22 C23 1.398(5) . ?
C22 C27 1.505(5) . ?
C23 C24 1.377(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(5) . ?
C24 C28 1.503(5) . ?
C25 C26 1.398(5) . ?
C25 H25A 0.9300 . ?
C26 C29 1.504(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B N11 1.553(3) 3 ?
B N11 1.553(3) 2 ?
B H1 1.14(7) . ?
C31 C32 1.444(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N31 1.111(6) . ?

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
Se Co Se 109.169(18) 3 . ?
Se Co Se 109.169(18) 3 2 ?
Se Co Se 109.169(18) . 2 ?
Se Co I 109.771(18) 3 . ?
Se Co I 109.771(18) . . ?
Se Co I 109.771(18) 2 . ?
C11 Se Co 95.31(9) . . ?
C11 N11 C12 108.0(2) . . ?
C11 N11 B 133.5(3) . . ?
C12 N11 B 118.4(3) . . ?
C11 N12 C13 109.0(3) . . ?
C11 N12 C21 128.6(3) . . ?
C13 N12 C21 122.3(2) . . ?
N11 C11 N12 107.6(3) . . ?
N11 C11 Se 129.9(2) . . ?
N12 C11 Se 122.5(2) . . ?
C13 C12 N11 108.7(3) . . ?
C13 C12 H12A 125.6 . . ?
N11 C12 H12A 125.6 . . ?
C12 C13 N12 106.6(3) . . ?
C12 C13 H13A 126.7 . . ?
N12 C13 H13A 126.7 . . ?
C22 C21 C26 122.6(3) . . ?
C22 C21 N12 119.0(3) . . ?
C26 C21 N12 118.2(3) . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C27 122.0(3) . . ?
C23 C22 C27 120.7(3) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 C28 121.2(4) . . ?
C23 C24 C28 120.4(4) . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25A 119.0 . . ?
C26 C25 H25A 119.0 . . ?
C21 C26 C25 117.5(3) . . ?
C21 C26 C29 121.2(3) . . ?
C25 C26 C29 121.3(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 B N11 113.42(19) 3 . ?
N11 B N11 113.42(19) 3 2 ?
N11 B N11 113.42(19) . 2 ?
N11 B H1 105.2(2) 3 . ?
N11 B H1 105.2(2) . . ?
N11 B H1 105.2(2) 2 . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N31 C32 C31 177.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.588
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.067