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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1029478'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C148 H126 Br10 Cl8 Na2 O36 Sb14 Te6'
_chemical_formula_sum            'C148 H126 Br10 Cl8 Na2 O36 Sb14 Te6'
_chemical_formula_weight         6079.27

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   19.1789(13)
_cell_length_b                   22.2219(15)
_cell_length_c                   20.1740(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9930(10)
_cell_angle_gamma                90.00
_cell_volume                     8592.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7207
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5672
_exptl_absorpt_coefficient_mu    5.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4632
_exptl_absorpt_correction_T_max  0.6591
_exptl_absorpt_process_details   brukarsadbas

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82138
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.07
_reflns_number_total             15219
_reflns_number_gt                10848
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0812P)²+40.6987P] where P=(Fo²+2Fc²)/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         15219
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb5 Sb 0.47117(4) 0.14258(3) 0.49572(4) 0.02262(17) Uani 1 1 d . . .
Sb3 Sb 0.35507(4) -0.00402(3) 0.66118(4) 0.02423(18) Uani 1 1 d . . .
Te3 Te 0.23987(4) 0.33169(3) 0.77936(4) 0.03073(19) Uani 1 1 d . . .
Sb4 Sb 0.34488(4) 0.05880(3) 0.49382(4) 0.02260(17) Uani 1 1 d . . .
Sb1 Sb 0.35302(4) -0.09781(3) 0.54430(4) 0.02239(17) Uani 1 1 d . . .
Sb2 Sb 0.45546(4) -0.11622(3) 0.66718(4) 0.02440(18) Uani 1 1 d . . .
Sb7 Sb 0.62595(4) -0.11079(3) 0.67189(4) 0.02518(18) Uani 1 1 d . . .
Te2 Te 0.56646(4) 0.13709(3) 0.75667(4) 0.03202(19) Uani 1 1 d . . .
Te1 Te 0.66790(4) 0.01842(3) 0.76221(4) 0.0328(2) Uani 1 1 d . . .
Br3 Br 0.09048(8) 0.07313(6) 0.85813(7) 0.0520(4) Uani 1 1 d . . .
Br2 Br 0.44913(8) -0.34479(6) 0.88819(7) 0.0497(4) Uani 1 1 d . . .
Br5 Br 0.50125(13) 0.44077(7) 0.55305(11) 0.0990(8) Uani 1 1 d . . .
Br1 Br 0.11740(8) -0.28169(8) 0.38908(10) 0.0757(6) Uani 1 1 d . . .
O6 O 0.3404(3) -0.0291(3) 0.4853(3) 0.0218(16) Uani 1 1 d . . .
O11 O 0.4769(4) 0.1352(3) 0.5986(3) 0.0255(17) Uani 1 1 d . . .
O12 O 0.4244(4) 0.0587(3) 0.6975(4) 0.0292(18) Uani 1 1 d . . .
O13 O 0.5431(4) -0.0745(3) 0.7042(4) 0.0271(17) Uani 1 1 d . . .
O5 O 0.4293(4) -0.0456(3) 0.6033(3) 0.0236(16) Uani 1 1 d . . .
O7 O 0.4490(3) 0.0557(3) 0.4974(3) 0.0234(16) Uani 1 1 d . . .
O8 O 0.3421(4) 0.0603(3) 0.5937(3) 0.0263(17) Uani 1 1 d . . .
O2 O 0.3820(4) -0.1564(3) 0.6142(3) 0.0236(16) Uani 1 1 d . . .
O15 O 0.6837(4) -0.0760(3) 0.7383(4) 0.0338(19) Uani 1 1 d . . .
O9 O 0.3673(3) 0.1458(3) 0.4925(3) 0.0214(16) Uani 1 1 d . . .
O3 O 0.3957(4) -0.0652(3) 0.7223(3) 0.0264(17) Uani 1 1 d . . .
O4 O 0.2927(3) -0.0590(3) 0.6107(3) 0.0252(17) Uani 1 1 d . . .
O17 O 0.6589(4) 0.1063(3) 0.7921(4) 0.040(2) Uani 1 1 d . . .
C7 C 0.4601(6) -0.1880(5) 0.7355(6) 0.031(3) Uani 1 1 d . . .
C13 C 0.2753(6) 0.0238(4) 0.7245(6) 0.026(2) Uani 1 1 d . . .
C54 C 0.5878(7) 0.2549(5) 0.6789(7) 0.041(3) Uani 1 1 d . . .
H54 H 0.5512 0.2407 0.6517 0.049 Uiso 1 1 calc R . .
C11 C 0.4381(6) -0.2241(5) 0.8450(6) 0.037(3) Uani 1 1 d . . .
H11 H 0.4241 -0.2170 0.8879 0.045 Uiso 1 1 calc R . .
C8 C 0.4752(7) -0.2466(5) 0.7171(6) 0.036(3) Uani 1 1 d . . .
H8 H 0.4875 -0.2546 0.6738 0.044 Uiso 1 1 calc R . .
C2 C 0.2986(6) -0.1978(5) 0.4524(6) 0.032(3) Uani 1 1 d . . .
H2 H 0.3455 -0.2006 0.4425 0.039 Uiso 1 1 calc R . .
C14 C 0.2709(6) -0.0010(5) 0.7868(6) 0.034(3) Uani 1 1 d . . .
H14 H 0.3050 -0.0279 0.8021 0.041 Uiso 1 1 calc R . .
C17 C 0.1709(6) 0.0800(5) 0.7435(6) 0.037(3) Uani 1 1 d . . .
H17 H 0.1375 0.1077 0.7290 0.044 Uiso 1 1 calc R . .
C37 C 0.7139(6) -0.0043(5) 0.8565(6) 0.037(3) Uani 1 1 d . . .
C1 C 0.2775(5) -0.1539(5) 0.4964(5) 0.026(2) Uani 1 1 d . . .
C9 C 0.4722(7) -0.2927(5) 0.7618(6) 0.039(3) Uani 1 1 d . . .
H9 H 0.4819 -0.3319 0.7488 0.047 Uiso 1 1 calc R . .
C16 C 0.1664(6) 0.0537(5) 0.8043(6) 0.039(3) Uani 1 1 d . . .
C18 C 0.2252(6) 0.0652(5) 0.7040(6) 0.035(3) Uani 1 1 d . . .
H18 H 0.2283 0.0833 0.6627 0.042 Uiso 1 1 calc R . .
C19 C 0.2369(5) 0.0736(5) 0.4819(5) 0.026(2) Uani 1 1 d . . .
C49 C 0.6132(7) 0.2202(5) 0.7313(6) 0.037(3) Uani 1 1 d . . .
O10 O 0.4733(4) 0.1442(3) 0.3965(3) 0.0248(17) Uani 1 1 d . . .
Sb6 Sb 0.40791(4) 0.13703(3) 0.66180(4) 0.02464(18) Uani 1 1 d . . .
O1 O 0.4293(3) -0.1250(3) 0.4889(3) 0.0230(16) Uani 1 1 d . . .
O16 O 0.4625(4) 0.1778(3) 0.7256(4) 0.0301(18) Uani 1 1 d . . .
O14 O 0.6460(4) -0.0534(3) 0.6090(3) 0.0265(17) Uani 1 1 d . . .
C25 C 0.4792(6) 0.2362(5) 0.5067(5) 0.028(3) Uani 1 1 d . . .
C61 C 0.2377(6) 0.2964(5) 0.6812(6) 0.035(3) Uani 1 1 d . . .
C66 C 0.2366(6) 0.2363(6) 0.6683(6) 0.041(3) Uani 1 1 d . . .
H66 H 0.2381 0.2086 0.7029 0.049 Uiso 1 1 calc R . .
C68 C 0.2198(6) 0.2311(5) 0.8753(6) 0.037(3) Uani 1 1 d . . .
H68 H 0.1789 0.2523 0.8825 0.045 Uiso 1 1 calc R . .
C10 C 0.4549(6) -0.2808(5) 0.8264(6) 0.031(3) Uani 1 1 d . . .
C67 C 0.2656(6) 0.2510(5) 0.8298(6) 0.033(3) Uani 1 1 d . . .
C21 C 0.1184(6) 0.0410(6) 0.5038(6) 0.040(3) Uani 1 1 d . . .
H21 H 0.0879 0.0144 0.5234 0.048 Uiso 1 1 calc R . .
C22 C 0.0940(6) 0.0869(6) 0.4662(6) 0.037(3) Uani 1 1 d . . .
C23 C 0.1374(6) 0.1277(5) 0.4362(6) 0.036(3) Uani 1 1 d . . .
H23 H 0.1190 0.1596 0.4113 0.044 Uiso 1 1 calc R . .
C6 C 0.2066(6) -0.1501(5) 0.5091(7) 0.040(3) Uani 1 1 d . . .
H6 H 0.1910 -0.1209 0.5381 0.048 Uiso 1 1 calc R . .
C29 C 0.5433(8) 0.3294(6) 0.4997(7) 0.053(4) Uani 1 1 d . . .
H29 H 0.5823 0.3506 0.4868 0.064 Uiso 1 1 calc R . .
C4 C 0.1818(6) -0.2310(5) 0.4355(7) 0.040(3) Uani 1 1 d . . .
C30 C 0.5374(6) 0.2688(5) 0.4859(6) 0.039(3) Uani 1 1 d . . .
H30 H 0.5720 0.2494 0.4628 0.046 Uiso 1 1 calc R . .
C26 C 0.4272(6) 0.2687(6) 0.5388(6) 0.035(3) Uani 1 1 d . . .
H26 H 0.3876 0.2484 0.5521 0.042 Uiso 1 1 calc R . .
C5 C 0.1598(7) -0.1889(6) 0.4795(8) 0.058(4) Uani 1 1 d . . .
H5 H 0.1129 -0.1866 0.4893 0.070 Uiso 1 1 calc R . .
Br4 Br -0.00447(7) 0.09387(8) 0.45126(9) 0.0641(5) Uani 1 1 d . . .
C65 C 0.2333(7) 0.2165(5) 0.6023(7) 0.043(3) Uani 1 1 d . . .
H65 H 0.2341 0.1755 0.5927 0.052 Uiso 1 1 calc R . .
C70 C 0.2954(7) 0.1473(6) 0.8978(7) 0.049(4) Uani 1 1 d . . .
H70 H 0.3061 0.1123 0.9214 0.059 Uiso 1 1 calc R . .
C53 C 0.6168(7) 0.3110(6) 0.6669(7) 0.047(4) Uani 1 1 d . . .
H53 H 0.6005 0.3341 0.6312 0.057 Uiso 1 1 calc R . .
C57 C 0.4517(7) 0.3769(6) 0.7239(7) 0.049(4) Uani 1 1 d . . .
H57 H 0.4853 0.3618 0.6962 0.058 Uiso 1 1 calc R . .
C52 C 0.6683(8) 0.3316(6) 0.7070(8) 0.052(4) Uani 1 1 d . . .
H52 H 0.6868 0.3696 0.6998 0.062 Uiso 1 1 calc R . .
C24 C 0.2081(6) 0.1202(5) 0.4438(6) 0.031(3) Uani 1 1 d . . .
H24 H 0.2376 0.1468 0.4230 0.038 Uiso 1 1 calc R . .
C62 C 0.2326(7) 0.3384(6) 0.6300(6) 0.043(3) Uani 1 1 d . . .
H62 H 0.2319 0.3794 0.6392 0.051 Uiso 1 1 calc R . .
C51 C 0.6941(8) 0.2972(7) 0.7589(8) 0.060(4) Uani 1 1 d . . .
H51 H 0.7302 0.3119 0.7863 0.072 Uiso 1 1 calc R . .
C43 C 0.5444(7) 0.1691(6) 0.8533(7) 0.045(3) Uani 1 1 d . . .
C64 C 0.2289(7) 0.2576(6) 0.5521(6) 0.045(3) Uani 1 1 d . . .
H64 H 0.2261 0.2444 0.5083 0.054 Uiso 1 1 calc R . .
C72 C 0.3270(7) 0.2205(6) 0.8176(7) 0.053(4) Uani 1 1 d . . .
H72 H 0.3587 0.2356 0.7879 0.063 Uiso 1 1 calc R . .
C60 C 0.3548(6) 0.4206(5) 0.8090(6) 0.037(3) Uani 1 1 d . . .
H60 H 0.3225 0.4349 0.8385 0.044 Uiso 1 1 calc R . .
C56 C 0.3898(6) 0.3469(6) 0.7298(7) 0.042(3) Uani 1 1 d . . .
H56 H 0.3807 0.3119 0.7056 0.050 Uiso 1 1 calc R . .
C55 C 0.3404(6) 0.3695(5) 0.7725(6) 0.032(3) Uani 1 1 d . . .
C3 C 0.2514(6) -0.2376(6) 0.4232(6) 0.040(3) Uani 1 1 d . . .
H3 H 0.2665 -0.2681 0.3956 0.048 Uiso 1 1 calc R . .
C36 C 0.7812(8) 0.0971(7) 0.7046(8) 0.064(5) Uani 1 1 d . . .
H36 H 0.7508 0.1282 0.7146 0.077 Uiso 1 1 calc R . .
C69 C 0.2350(7) 0.1790(6) 0.9105(6) 0.043(3) Uani 1 1 d . . .
H69 H 0.2049 0.1653 0.9424 0.052 Uiso 1 1 calc R . .
C20 C 0.1902(6) 0.0342(6) 0.5127(6) 0.038(3) Uani 1 1 d . . .
H20 H 0.2078 0.0032 0.5393 0.046 Uiso 1 1 calc R . .
C63 C 0.2286(8) 0.3180(6) 0.5653(7) 0.053(4) Uani 1 1 d . . .
H63 H 0.2256 0.3454 0.5305 0.063 Uiso 1 1 calc R . .
C34 C 0.8875(9) 0.0622(8) 0.6599(9) 0.075(5) Uani 1 1 d . . .
H34 H 0.9299 0.0696 0.6405 0.089 Uiso 1 1 calc R . .
C48 C 0.5078(9) 0.2228(6) 0.8586(8) 0.064(4) Uani 1 1 d . . .
H48 H 0.4945 0.2446 0.8209 0.077 Uiso 1 1 calc R . .
C39 C 0.7471(11) -0.0757(8) 0.9401(8) 0.084(6) Uani 1 1 d . . .
H39 H 0.7463 -0.1150 0.9557 0.100 Uiso 1 1 calc R . .
C31 C 0.7636(6) 0.0379(5) 0.7164(6) 0.033(3) Uani 1 1 d . . .
C38 C 0.7110(10) -0.0601(7) 0.8810(7) 0.067(5) Uani 1 1 d . . .
H38 H 0.6846 -0.0892 0.8583 0.080 Uiso 1 1 calc R . .
C42 C 0.7490(9) 0.0411(7) 0.8936(8) 0.070(5) Uani 1 1 d . . .
H42 H 0.7483 0.0809 0.8791 0.084 Uiso 1 1 calc R . .
C71 C 0.3396(7) 0.1674(7) 0.8504(8) 0.058(4) Uani 1 1 d . . .
H71 H 0.3787 0.1447 0.8406 0.070 Uiso 1 1 calc R . .
C44 C 0.5664(10) 0.1360(9) 0.9082(8) 0.084(6) Uani 1 1 d . . .
H44 H 0.5928 0.1012 0.9034 0.101 Uiso 1 1 calc R . .
C35 C 0.8460(9) 0.1094(9) 0.6770(11) 0.098(7) Uani 1 1 d . . .
H35 H 0.8604 0.1489 0.6706 0.117 Uiso 1 1 calc R . .
C15 C 0.2155(6) 0.0136(5) 0.8272(6) 0.037(3) Uani 1 1 d . . .
H15 H 0.2122 -0.0037 0.8690 0.044 Uiso 1 1 calc R . .
C50 C 0.6670(7) 0.2418(6) 0.7703(7) 0.049(4) Uani 1 1 d . . .
H50 H 0.6853 0.2184 0.8050 0.059 Uiso 1 1 calc R . .
C33 C 0.8682(8) 0.0077(7) 0.6706(7) 0.059(4) Uani 1 1 d . . .
H33 H 0.8977 -0.0233 0.6583 0.071 Uiso 1 1 calc R . .
C32 C 0.8079(7) -0.0072(6) 0.6984(7) 0.051(4) Uani 1 1 d . . .
H32 H 0.7964 -0.0473 0.7054 0.061 Uiso 1 1 calc R . .
C40 C 0.7827(10) -0.0330(8) 0.9738(8) 0.074(5) Uani 1 1 d . . .
H40 H 0.8066 -0.0433 1.0131 0.089 Uiso 1 1 calc R . .
C41 C 0.7849(11) 0.0251(9) 0.9522(9) 0.090(6) Uani 1 1 d . . .
H41 H 0.8101 0.0539 0.9764 0.108 Uiso 1 1 calc R . .
C12 C 0.4416(5) -0.1775(5) 0.8013(6) 0.027(3) Uani 1 1 d . . .
H12 H 0.4318 -0.1385 0.8151 0.033 Uiso 1 1 calc R . .
C59 C 0.4177(7) 0.4508(6) 0.8021(7) 0.049(3) Uani 1 1 d . . .
H59 H 0.4277 0.4853 0.8267 0.058 Uiso 1 1 calc R . .
C58 C 0.4643(7) 0.4290(7) 0.7588(7) 0.055(4) Uani 1 1 d . . .
H58 H 0.5056 0.4499 0.7526 0.066 Uiso 1 1 calc R . .
C27 C 0.4326(7) 0.3286(6) 0.5511(7) 0.050(4) Uani 1 1 d . . .
H27 H 0.3972 0.3492 0.5717 0.060 Uiso 1 1 calc R . .
C28 C 0.4920(8) 0.3581(5) 0.5322(7) 0.052(4) Uani 1 1 d . . .
Na1 Na 0.5252(2) 0.01845(18) 0.5817(2) 0.0298(10) Uani 1 1 d . . .
Cl3 Cl 0.5348(4) 0.9654(4) 0.8858(4) 0.156(3) Uani 1 1 d . . .
C45 C 0.5487(13) 0.1554(13) 0.9695(10) 0.128(10) Uani 1 1 d . . .
H45 H 0.5587 0.1328 1.0074 0.154 Uiso 1 1 calc R . .
C47 C 0.4919(10) 0.2427(9) 0.9196(9) 0.080(6) Uani 1 1 d . . .
H47 H 0.4657 0.2775 0.9244 0.096 Uiso 1 1 calc R . .
C46 C 0.5140(11) 0.2118(13) 0.9725(11) 0.124(10) Uani 1 1 d . . .
H46 H 0.5064 0.2281 1.0141 0.149 Uiso 1 1 calc R . .
Cl2 Cl 0.9097(3) 0.1320(3) 0.8595(4) 0.129(2) Uani 1 1 d . . .
O18 O 0.6198(4) 0.0824(3) 0.6323(4) 0.0344(19) Uani 1 1 d . . .
Cl4 Cl 0.3909(4) 0.9831(5) 0.9229(4) 0.176(4) Uani 1 1 d . . .
C74 C 0.4742(19) 1.0042(11) 0.841(2) 0.32(4) Uani 1 1 d . . .
H74A H 0.4626 0.9865 0.7983 0.379 Uiso 1 1 calc R . .
H74B H 0.4848 1.0467 0.8370 0.379 Uiso 1 1 calc R . .
Cl1 Cl 0.8118(5) 0.2218(3) 0.8920(3) 0.157(3) Uani 1 1 d . . .
C73 C 0.8563(17) 0.1970(16) 0.8374(18) 0.22(2) Uani 1 1 d . . .
H73A H 0.8867 0.2289 0.8228 0.269 Uiso 1 1 calc R . .
H73B H 0.8257 0.1862 0.8000 0.269 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb5 O1 1.962(7) 3_656 ?
Sb5 O7 1.977(6) . ?
Sb5 O9 1.993(7) . ?
Sb5 O10 2.004(7) . ?
Sb5 O11 2.080(7) . ?
Sb5 C25 2.097(11) . ?
Sb5 Sb4 3.0543(10) . ?
Sb5 Na1 3.401(4) . ?
Sb3 O4 1.969(7) . ?
Sb3 O3 1.978(7) . ?
Sb3 O8 1.984(7) . ?
Sb3 O12 2.044(7) . ?
Sb3 O5 2.088(6) . ?
Sb3 C13 2.120(10) . ?
Sb3 Sb1 3.1461(10) . ?
Sb3 Sb6 3.2942(10) . ?
Sb3 Na1 3.719(4) . ?
Te3 C55 2.112(11) . ?
Te3 C67 2.113(12) . ?
Te3 C61 2.130(12) . ?
Sb4 O6 1.962(7) . ?
Sb4 O9 1.980(6) . ?
Sb4 O7 1.996(7) . ?
Sb4 O8 2.017(7) . ?
Sb4 O14 2.091(7) 3_656 ?
Sb4 C19 2.102(10) . ?
Sb4 Na1 3.426(4) 3_656 ?
Sb1 O6 1.946(7) . ?
Sb1 O1 1.966(6) . ?
Sb1 O2 1.984(7) . ?
Sb1 O4 1.996(6) . ?
Sb1 C1 2.119(11) . ?
Sb1 O5 2.186(7) . ?
Sb2 O2 1.955(7) . ?
Sb2 O3 1.981(7) . ?
Sb2 O10 2.006(7) 3_656 ?
Sb2 O13 2.039(7) . ?
Sb2 O5 2.081(7) . ?
Sb2 C7 2.109(11) . ?
Sb7 O14 1.849(7) . ?
Sb7 O15 1.875(8) . ?
Sb7 O13 1.915(7) . ?
Sb7 O10 2.428(7) 3_656 ?
Te2 O17 2.008(8) . ?
Te2 C49 2.123(12) . ?
Te2 C43 2.131(13) . ?
Te2 O16 2.258(8) . ?
Te1 O17 2.053(8) . ?
Te1 C31 2.128(12) . ?
Te1 C37 2.129(12) . ?
Te1 O15 2.175(8) . ?
Br3 C16 1.897(10) . ?
Br2 C10 1.897(11) . ?
Br5 C28 1.892(12) . ?
Br1 C4 1.895(11) . ?
O6 Na1 2.962(7) 3_656 ?
O11 Sb6 1.871(7) . ?
O11 Na1 2.779(8) . ?
O12 Sb6 1.906(7) . ?
O5 Na1 2.379(8) . ?
O7 Na1 2.355(9) . ?
O7 Na1 2.359(8) 3_656 ?
O8 Sb6 2.504(7) . ?
C7 C8 1.386(15) . ?
C7 C12 1.405(15) . ?
C13 C14 1.376(15) . ?
C13 C18 1.383(15) . ?
C54 C49 1.384(17) . ?
C54 C53 1.390(17) . ?
C54 H54 0.9300 . ?
C11 C10 1.357(16) . ?
C11 C12 1.363(15) . ?
C11 H11 0.9300 . ?
C8 C9 1.368(16) . ?
C8 H8 0.9300 . ?
C2 C3 1.382(16) . ?
C2 C1 1.388(15) . ?
C2 H2 0.9300 . ?
C14 C15 1.400(15) . ?
C14 H14 0.9300 . ?
C17 C16 1.363(17) . ?
C17 C18 1.373(15) . ?
C17 H17 0.9300 . ?
C37 C38 1.338(18) . ?
C37 C42 1.413(19) . ?
C1 C6 1.397(15) . ?
C9 C10 1.381(16) . ?
C9 H9 0.9300 . ?
C16 C15 1.364(17) . ?
C18 H18 0.9300 . ?
C19 C24 1.392(15) . ?
C19 C20 1.412(15) . ?
C49 C50 1.364(18) . ?
O10 Sb2 2.006(7) 3_656 ?
O10 Sb7 2.428(7) 3_656 ?
Sb6 O16 1.865(7) . ?
O1 Sb5 1.962(7) 3_656 ?
O1 Na1 2.912(8) 3_656 ?
O14 Sb4 2.091(7) 3_656 ?
O14 Na1 2.851(8) . ?
C25 C30 1.407(15) . ?
C25 C26 1.408(15) . ?
C61 C66 1.361(16) . ?
C61 C62 1.392(17) . ?
C66 C65 1.402(17) . ?
C66 H66 0.9300 . ?
C68 C67 1.366(16) . ?
C68 C69 1.384(17) . ?
C68 H68 0.9300 . ?
C67 C72 1.388(16) . ?
C21 C22 1.345(18) . ?
C21 C20 1.391(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(17) . ?
C22 Br4 1.909(12) . ?
C23 C24 1.368(15) . ?
C23 H23 0.9300 . ?
C6 C5 1.365(17) . ?
C6 H6 0.9300 . ?
C29 C28 1.360(18) . ?
C29 C30 1.379(17) . ?
C29 H29 0.9300 . ?
C4 C5 1.366(17) . ?
C4 C3 1.375(16) . ?
C30 H30 0.9300 . ?
C26 C27 1.356(17) . ?
C26 H26 0.9300 . ?
C5 H5 0.9300 . ?
C65 C64 1.364(18) . ?
C65 H65 0.9300 . ?
C70 C71 1.374(18) . ?
C70 C69 1.389(17) . ?
C70 H70 0.9300 . ?
C53 C52 1.33(2) . ?
C53 H53 0.9300 . ?
C57 C56 1.371(18) . ?
C57 C58 1.372(19) . ?
C57 H57 0.9300 . ?
C52 C51 1.37(2) . ?
C52 H52 0.9300 . ?
C24 H24 0.9300 . ?
C62 C63 1.381(18) . ?
C62 H62 0.9300 . ?
C51 C50 1.360(18) . ?
C51 H51 0.9300 . ?
C43 C44 1.38(2) . ?
C43 C48 1.391(19) . ?
C64 C63 1.368(18) . ?
C64 H64 0.9300 . ?
C72 C71 1.369(18) . ?
C72 H72 0.9300 . ?
C60 C55 1.376(16) . ?
C60 C59 1.391(17) . ?
C60 H60 0.9300 . ?
C56 C55 1.396(15) . ?
C56 H56 0.9300 . ?
C3 H3 0.9300 . ?
C36 C31 1.380(18) . ?
C36 C35 1.41(2) . ?
C36 H36 0.9300 . ?
C69 H69 0.9300 . ?
C20 H20 0.9300 . ?
C63 H63 0.9300 . ?
C34 C33 1.29(2) . ?
C34 C35 1.37(2) . ?
C34 H34 0.9300 . ?
C48 C47 1.35(2) . ?
C48 H48 0.9300 . ?
C39 C40 1.34(2) . ?
C39 C38 1.40(2) . ?
C39 H39 0.9300 . ?
C31 C32 1.371(17) . ?
C38 H38 0.9300 . ?
C42 C41 1.39(2) . ?
C42 H42 0.9300 . ?
C71 H71 0.9300 . ?
C44 C45 1.36(2) . ?
C44 H44 0.9300 . ?
C35 H35 0.9300 . ?
C15 H15 0.9300 . ?
C50 H50 0.9300 . ?
C33 C32 1.345(18) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C12 H12 0.9300 . ?
C59 C58 1.362(18) . ?
C59 H59 0.9300 . ?
C58 H58 0.9300 . ?
C27 C28 1.378(18) . ?
C27 H27 0.9300 . ?
Na1 O7 2.359(8) 3_656 ?
Na1 O18 2.494(9) . ?
Na1 O1 2.912(8) 3_656 ?
Na1 O6 2.962(7) 3_656 ?
Na1 Sb4 3.426(4) 3_656 ?
Na1 Na1 3.501(9) 3_656 ?
Cl3 C74 1.68(3) . ?
C45 C46 1.42(3) . ?
C45 H45 0.9300 . ?
C47 C46 1.32(3) . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
Cl2 C73 1.82(3) . ?
Cl4 C74 2.38(6) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
Cl1 C73 1.52(3) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb5 O7 90.7(3) 3_656 . ?
O1 Sb5 O9 168.0(3) 3_656 . ?
O7 Sb5 O9 79.6(3) . . ?
O1 Sb5 O10 96.2(3) 3_656 . ?
O7 Sb5 O10 92.6(3) . . ?
O9 Sb5 O10 91.3(3) . . ?
O1 Sb5 O11 79.0(3) 3_656 . ?
O7 Sb5 O11 84.8(3) . . ?
O9 Sb5 O11 93.1(3) . . ?
O10 Sb5 O11 174.5(3) . . ?
O1 Sb5 C25 96.5(4) 3_656 . ?
O7 Sb5 C25 169.0(3) . . ?
O9 Sb5 C25 92.2(4) . . ?
O10 Sb5 C25 94.8(4) . . ?
O11 Sb5 C25 88.4(3) . . ?
O1 Sb5 Sb4 130.3(2) 3_656 . ?
O7 Sb5 Sb4 39.99(19) . . ?
O9 Sb5 Sb4 39.60(18) . . ?
O10 Sb5 Sb4 92.4(2) . . ?
O11 Sb5 Sb4 88.8(2) . . ?
C25 Sb5 Sb4 131.4(3) . . ?
O1 Sb5 Na1 58.7(2) 3_656 . ?
O7 Sb5 Na1 42.4(2) . . ?
O9 Sb5 Na1 109.38(19) . . ?
O10 Sb5 Na1 120.5(2) . . ?
O11 Sb5 Na1 54.7(2) . . ?
C25 Sb5 Na1 136.9(3) . . ?
Sb4 Sb5 Na1 74.90(7) . . ?
O4 Sb3 O3 96.6(3) . . ?
O4 Sb3 O8 91.9(3) . . ?
O3 Sb3 O8 163.9(3) . . ?
O4 Sb3 O12 169.8(3) . . ?
O3 Sb3 O12 90.5(3) . . ?
O8 Sb3 O12 79.6(3) . . ?
O4 Sb3 O5 81.4(3) . . ?
O3 Sb3 O5 77.5(3) . . ?
O8 Sb3 O5 90.4(3) . . ?
O12 Sb3 O5 93.1(3) . . ?
O4 Sb3 C13 93.1(4) . . ?
O3 Sb3 C13 95.8(3) . . ?
O8 Sb3 C13 97.3(3) . . ?
O12 Sb3 C13 93.4(4) . . ?
O5 Sb3 C13 170.7(3) . . ?
O4 Sb3 Sb1 37.79(18) . . ?
O3 Sb3 Sb1 90.4(2) . . ?
O8 Sb3 Sb1 88.0(2) . . ?
O12 Sb3 Sb1 135.3(2) . . ?
O5 Sb3 Sb1 43.8(2) . . ?
C13 Sb3 Sb1 130.9(3) . . ?
O4 Sb3 Sb6 140.7(2) . . ?
O3 Sb3 Sb6 122.5(2) . . ?
O8 Sb3 Sb6 49.3(2) . . ?
O12 Sb3 Sb6 32.2(2) . . ?
O5 Sb3 Sb6 101.99(19) . . ?
C13 Sb3 Sb6 87.0(3) . . ?
Sb1 Sb3 Sb6 128.98(3) . . ?
O4 Sb3 Na1 112.76(19) . . ?
O3 Sb3 Na1 91.6(2) . . ?
O8 Sb3 Na1 72.5(2) . . ?
O12 Sb3 Na1 59.6(2) . . ?
O5 Sb3 Na1 36.2(2) . . ?
C13 Sb3 Na1 152.0(3) . . ?
Sb1 Sb3 Na1 75.77(7) . . ?
Sb6 Sb3 Na1 66.39(6) . . ?
C55 Te3 C67 99.8(4) . . ?
C55 Te3 C61 94.3(4) . . ?
C67 Te3 C61 97.6(5) . . ?
O6 Sb4 O9 168.3(3) . . ?
O6 Sb4 O7 90.6(3) . . ?
O9 Sb4 O7 79.4(3) . . ?
O6 Sb4 O8 95.8(3) . . ?
O9 Sb4 O8 90.6(3) . . ?
O7 Sb4 O8 91.5(3) . . ?
O6 Sb4 O14 82.0(3) . 3_656 ?
O9 Sb4 O14 91.0(3) . 3_656 ?
O7 Sb4 O14 85.2(3) . 3_656 ?
O8 Sb4 O14 176.0(3) . 3_656 ?
O6 Sb4 C19 96.1(4) . . ?
O9 Sb4 C19 93.4(4) . . ?
O7 Sb4 C19 171.6(3) . . ?
O8 Sb4 C19 92.9(3) . . ?
O14 Sb4 C19 90.7(3) 3_656 . ?
O6 Sb4 Sb5 129.8(2) . . ?
O9 Sb4 Sb5 39.92(19) . . ?
O7 Sb4 Sb5 39.53(18) . . ?
O8 Sb4 Sb5 91.5(2) . . ?
O14 Sb4 Sb5 87.36(19) 3_656 . ?
C19 Sb4 Sb5 133.1(3) . . ?
O6 Sb4 Na1 59.53(19) . 3_656 ?
O9 Sb4 Na1 108.77(19) . 3_656 ?
O7 Sb4 Na1 42.0(2) . 3_656 ?
O8 Sb4 Na1 119.8(2) . 3_656 ?
O14 Sb4 Na1 56.1(2) 3_656 3_656 ?
C19 Sb4 Na1 139.1(3) . 3_656 ?
Sb5 Sb4 Na1 73.88(7) . 3_656 ?
O6 Sb1 O1 88.4(3) . . ?
O6 Sb1 O2 167.3(3) . . ?
O1 Sb1 O2 90.4(3) . . ?
O6 Sb1 O4 90.5(3) . . ?
O1 Sb1 O4 166.9(3) . . ?
O2 Sb1 O4 87.8(3) . . ?
O6 Sb1 C1 96.6(4) . . ?
O1 Sb1 C1 94.0(3) . . ?
O2 Sb1 C1 96.2(4) . . ?
O4 Sb1 C1 99.1(3) . . ?
O6 Sb1 O5 89.1(3) . . ?
O1 Sb1 O5 88.6(3) . . ?
O2 Sb1 O5 78.2(3) . . ?
O4 Sb1 O5 78.3(3) . . ?
C1 Sb1 O5 173.9(3) . . ?
O6 Sb1 Sb3 86.36(19) . . ?
O1 Sb1 Sb3 129.7(2) . . ?
O2 Sb1 Sb3 84.6(2) . . ?
O4 Sb1 Sb3 37.2(2) . . ?
C1 Sb1 Sb3 136.3(3) . . ?
O5 Sb1 Sb3 41.40(16) . . ?
O2 Sb2 O3 98.5(3) . . ?
O2 Sb2 O10 90.1(3) . 3_656 ?
O3 Sb2 O10 163.1(3) . 3_656 ?
O2 Sb2 O13 167.8(3) . . ?
O3 Sb2 O13 91.2(3) . . ?
O10 Sb2 O13 78.7(3) 3_656 . ?
O2 Sb2 O5 81.5(3) . . ?
O3 Sb2 O5 77.6(3) . . ?
O10 Sb2 O5 89.5(3) 3_656 . ?
O13 Sb2 O5 93.5(3) . . ?
O2 Sb2 C7 91.4(4) . . ?
O3 Sb2 C7 94.4(4) . . ?
O10 Sb2 C7 99.8(3) 3_656 . ?
O13 Sb2 C7 95.2(4) . . ?
O5 Sb2 C7 168.3(3) . . ?
O14 Sb7 O15 94.2(3) . . ?
O14 Sb7 O13 97.9(3) . . ?
O15 Sb7 O13 93.4(3) . . ?
O14 Sb7 O10 89.9(3) . 3_656 ?
O15 Sb7 O10 164.5(3) . 3_656 ?
O13 Sb7 O10 71.3(3) . 3_656 ?
O17 Te2 C49 90.4(4) . . ?
O17 Te2 C43 89.4(4) . . ?
C49 Te2 C43 91.7(5) . . ?
O17 Te2 O16 174.4(3) . . ?
C49 Te2 O16 87.8(4) . . ?
C43 Te2 O16 85.4(4) . . ?
O17 Te1 C31 90.9(4) . . ?
O17 Te1 C37 90.0(4) . . ?
C31 Te1 C37 95.7(4) . . ?
O17 Te1 O15 174.9(3) . . ?
C31 Te1 O15 88.4(4) . . ?
C37 Te1 O15 85.0(4) . . ?
Sb1 O6 Sb4 136.3(4) . . ?
Sb1 O6 Na1 104.5(3) . 3_656 ?
Sb4 O6 Na1 85.7(2) . 3_656 ?
Sb6 O11 Sb5 131.6(4) . . ?
Sb6 O11 Na1 110.5(3) . . ?
Sb5 O11 Na1 87.6(2) . . ?
Sb6 O12 Sb3 113.0(4) . . ?
Sb7 O13 Sb2 111.5(4) . . ?
Sb2 O5 Sb3 98.2(3) . . ?
Sb2 O5 Sb1 94.6(3) . . ?
Sb3 O5 Sb1 94.8(3) . . ?
Sb2 O5 Na1 113.1(3) . . ?
Sb3 O5 Na1 112.6(3) . . ?
Sb1 O5 Na1 136.5(3) . . ?
Sb5 O7 Sb4 100.5(3) . . ?
Sb5 O7 Na1 103.1(3) . . ?
Sb4 O7 Na1 129.3(3) . . ?
Sb5 O7 Na1 128.3(3) . 3_656 ?
Sb4 O7 Na1 103.5(3) . 3_656 ?
Na1 O7 Na1 95.9(3) . 3_656 ?
Sb3 O8 Sb4 131.8(4) . . ?
Sb3 O8 Sb6 93.7(3) . . ?
Sb4 O8 Sb6 121.9(3) . . ?
Sb2 O2 Sb1 105.5(3) . . ?
Sb7 O15 Te1 118.2(4) . . ?
Sb4 O9 Sb5 100.5(3) . . ?
Sb3 O3 Sb2 105.4(3) . . ?
Sb3 O4 Sb1 105.0(3) . . ?
Te2 O17 Te1 107.6(4) . . ?
C8 C7 C12 118.2(10) . . ?
C8 C7 Sb2 122.6(8) . . ?
C12 C7 Sb2 119.0(8) . . ?
C14 C13 C18 118.4(10) . . ?
C14 C13 Sb3 120.1(8) . . ?
C18 C13 Sb3 121.5(8) . . ?
C49 C54 C53 120.0(13) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C10 C11 C12 120.7(11) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C9 C8 C7 120.9(11) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C13 C14 C15 120.7(11) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C17 C18 119.5(11) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C38 C37 C42 119.5(13) . . ?
C38 C37 Te1 121.9(11) . . ?
C42 C37 Te1 118.6(10) . . ?
C2 C1 C6 117.9(10) . . ?
C2 C1 Sb1 119.7(8) . . ?
C6 C1 Sb1 122.4(8) . . ?
C8 C9 C10 119.6(11) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C17 C16 C15 121.4(10) . . ?
C17 C16 Br3 119.4(9) . . ?
C15 C16 Br3 119.2(9) . . ?
C17 C18 C13 121.2(11) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.2(10) . . ?
C24 C19 Sb4 123.4(8) . . ?
C20 C19 Sb4 119.4(8) . . ?
C50 C49 C54 119.0(12) . . ?
C50 C49 Te2 119.0(9) . . ?
C54 C49 Te2 121.9(10) . . ?
Sb5 O10 Sb2 132.3(4) . 3_656 ?
Sb5 O10 Sb7 121.3(3) . 3_656 ?
Sb2 O10 Sb7 94.5(3) 3_656 3_656 ?
O16 Sb6 O11 95.0(3) . . ?
O16 Sb6 O12 95.8(3) . . ?
O11 Sb6 O12 97.2(3) . . ?
O16 Sb6 O8 165.8(3) . . ?
O11 Sb6 O8 88.0(3) . . ?
O12 Sb6 O8 70.1(3) . . ?
O16 Sb6 Sb3 129.0(2) . . ?
O11 Sb6 Sb3 101.6(2) . . ?
O12 Sb6 Sb3 34.8(2) . . ?
O8 Sb6 Sb3 36.95(16) . . ?
Sb5 O1 Sb1 135.3(4) 3_656 . ?
Sb5 O1 Na1 86.2(2) 3_656 3_656 ?
Sb1 O1 Na1 105.7(3) . 3_656 ?
Sb6 O16 Te2 117.8(3) . . ?
Sb7 O14 Sb4 131.8(4) . 3_656 ?
Sb7 O14 Na1 109.4(3) . . ?
Sb4 O14 Na1 86.3(3) 3_656 . ?
C30 C25 C26 117.1(10) . . ?
C30 C25 Sb5 122.4(8) . . ?
C26 C25 Sb5 120.4(8) . . ?
C66 C61 C62 121.1(12) . . ?
C66 C61 Te3 122.6(10) . . ?
C62 C61 Te3 116.2(8) . . ?
C61 C66 C65 119.3(12) . . ?
C61 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C67 C68 C69 119.1(11) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C11 C10 C9 120.4(11) . . ?
C11 C10 Br2 119.7(9) . . ?
C9 C10 Br2 119.8(9) . . ?
C68 C67 C72 122.1(12) . . ?
C68 C67 Te3 116.9(9) . . ?
C72 C67 Te3 121.0(9) . . ?
C22 C21 C20 118.5(11) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 122.8(11) . . ?
C21 C22 Br4 118.2(9) . . ?
C23 C22 Br4 119.0(10) . . ?
C24 C23 C22 118.5(11) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C5 C6 C1 120.7(11) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C28 C29 C30 120.0(12) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C5 C4 C3 120.9(11) . . ?
C5 C4 Br1 121.2(9) . . ?
C3 C4 Br1 117.9(9) . . ?
C29 C30 C25 120.1(11) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C27 C26 C25 122.4(11) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C6 C5 C4 120.3(12) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C64 C65 C66 119.6(12) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C71 C70 C69 120.2(13) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C52 C53 C54 119.6(14) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C56 C57 C58 120.3(12) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C52 C51 120.8(13) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C23 C24 C19 121.8(11) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C63 C62 C61 118.7(12) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C50 C51 C52 120.2(15) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C44 C43 C48 122.4(14) . . ?
C44 C43 Te2 119.3(11) . . ?
C48 C43 Te2 118.2(11) . . ?
C65 C64 C63 120.9(12) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C71 C72 C67 118.1(12) . . ?
C71 C72 H72 121.0 . . ?
C67 C72 H72 121.0 . . ?
C55 C60 C59 120.2(11) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C57 C56 C55 119.1(12) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C60 C55 C56 120.0(11) . . ?
C60 C55 Te3 117.4(8) . . ?
C56 C55 Te3 122.5(9) . . ?
C4 C3 C2 118.7(11) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C31 C36 C35 118.6(16) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C68 C69 C70 119.5(12) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C21 C20 C19 121.2(12) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C64 C63 C62 120.4(12) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C33 C34 C35 120.4(15) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C47 C48 C43 118.7(17) . . ?
C47 C48 H48 120.6 . . ?
C43 C48 H48 120.6 . . ?
C40 C39 C38 119.1(16) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C32 C31 C36 119.6(12) . . ?
C32 C31 Te1 121.1(9) . . ?
C36 C31 Te1 119.2(10) . . ?
C37 C38 C39 121.2(16) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C41 C42 C37 118.6(15) . . ?
C41 C42 H42 120.7 . . ?
C37 C42 H42 120.7 . . ?
C72 C71 C70 120.9(12) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C45 C44 C43 118.6(19) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C34 C35 C36 118.7(16) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C16 C15 C14 118.8(11) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C51 C50 C49 120.5(14) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C34 C33 C32 123.9(16) . . ?
C34 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C33 C32 C31 118.7(14) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C39 C40 C41 121.9(16) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 119.6(17) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C11 C12 C7 120.2(10) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C58 C59 C60 118.9(13) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C59 C58 C57 121.4(13) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C26 C27 C28 118.4(11) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 121.9(12) . . ?
C29 C28 Br5 119.9(10) . . ?
C27 C28 Br5 118.2(10) . . ?
O7 Na1 O7 84.1(3) . 3_656 ?
O7 Na1 O5 83.0(3) . . ?
O7 Na1 O5 83.5(3) 3_656 . ?
O7 Na1 O18 121.3(3) . . ?
O7 Na1 O18 120.5(3) 3_656 . ?
O5 Na1 O18 145.3(3) . . ?
O7 Na1 O11 63.8(2) . . ?
O7 Na1 O11 144.5(3) 3_656 . ?
O5 Na1 O11 105.8(3) . . ?
O18 Na1 O11 70.0(3) . . ?
O7 Na1 O14 144.7(3) . . ?
O7 Na1 O14 63.3(2) 3_656 . ?
O5 Na1 O14 105.0(3) . . ?
O18 Na1 O14 70.5(3) . . ?
O11 Na1 O14 140.4(3) . . ?
O7 Na1 O1 63.2(2) . 3_656 ?
O7 Na1 O1 99.4(2) 3_656 3_656 ?
O5 Na1 O1 145.4(3) . 3_656 ?
O18 Na1 O1 60.7(2) . 3_656 ?
O11 Na1 O1 53.7(2) . 3_656 ?
O14 Na1 O1 107.1(2) . 3_656 ?
O7 Na1 O6 99.8(2) . 3_656 ?
O7 Na1 O6 62.6(2) 3_656 3_656 ?
O5 Na1 O6 145.3(3) . 3_656 ?
O18 Na1 O6 60.6(2) . 3_656 ?
O11 Na1 O6 106.3(2) . 3_656 ?
O14 Na1 O6 54.4(2) . 3_656 ?
O1 Na1 O6 55.35(19) 3_656 3_656 ?
O7 Na1 Sb5 34.48(17) . . ?
O7 Na1 Sb5 106.8(2) 3_656 . ?
O5 Na1 Sb5 110.8(2) . . ?
O18 Na1 Sb5 87.2(2) . . ?
O11 Na1 Sb5 37.67(15) . . ?
O14 Na1 Sb5 141.59(19) . . ?
O1 Na1 Sb5 35.15(14) 3_656 . ?
O6 Na1 Sb5 87.54(17) 3_656 . ?
O7 Na1 Sb4 107.3(2) . 3_656 ?
O7 Na1 Sb4 34.51(18) 3_656 3_656 ?
O5 Na1 Sb4 111.1(2) . 3_656 ?
O18 Na1 Sb4 86.4(2) . 3_656 ?
O11 Na1 Sb4 140.6(2) . 3_656 ?
O14 Na1 Sb4 37.53(15) . 3_656 ?
O1 Na1 Sb4 87.40(16) 3_656 3_656 ?
O6 Na1 Sb4 34.82(13) 3_656 3_656 ?
Sb5 Na1 Sb4 113.13(12) . 3_656 ?
O7 Na1 Na1 42.08(19) . 3_656 ?
O7 Na1 Na1 42.00(19) 3_656 3_656 ?
O5 Na1 Na1 80.9(2) . 3_656 ?
O18 Na1 Na1 133.8(3) . 3_656 ?
O11 Na1 Na1 104.6(2) . 3_656 ?
O14 Na1 Na1 104.3(2) . 3_656 ?
O1 Na1 Na1 78.9(2) 3_656 3_656 ?
O6 Na1 Na1 78.76(19) 3_656 3_656 ?
Sb5 Na1 Na1 68.91(14) . 3_656 ?
Sb4 Na1 Na1 69.21(12) 3_656 3_656 ?
O7 Na1 Sb3 80.01(18) . . ?
O7 Na1 Sb3 113.9(2) 3_656 . ?
O5 Na1 Sb3 31.22(16) . . ?
O18 Na1 Sb3 122.5(2) . . ?
O11 Na1 Sb3 76.79(17) . . ?
O14 Na1 Sb3 124.12(19) . . ?
O1 Na1 Sb3 127.03(18) 3_656 . ?
O6 Na1 Sb3 176.53(19) 3_656 . ?
Sb5 Na1 Sb3 94.15(10) . . ?
Sb4 Na1 Sb3 141.90(13) 3_656 . ?
Na1 Na1 Sb3 99.02(16) 3_656 . ?
C44 C45 C46 117(2) . . ?
C44 C45 H45 121.6 . . ?
C46 C45 H45 121.6 . . ?
C46 C47 C48 119.2(18) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C46 C45 124.0(19) . . ?
C47 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
Cl3 C74 Cl4 90(2) . . ?
Cl3 C74 H74A 113.7 . . ?
Cl4 C74 H74A 113.7 . . ?
Cl3 C74 H74B 113.7 . . ?
Cl4 C74 H74B 113.7 . . ?
H74A C74 H74B 110.9 . . ?
Cl1 C73 Cl2 116(2) . . ?
Cl1 C73 H73A 108.3 . . ?
Cl2 C73 H73A 108.3 . . ?
Cl1 C73 H73B 108.3 . . ?
Cl2 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.897
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.244
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1029479'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H104 O16 Sb8 Te4'
_chemical_formula_sum            'C120 H104 O16 Sb8 Te4'
_chemical_formula_weight         3286.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   16.709(2)
_cell_length_b                   16.711(2)
_cell_length_c                   19.386(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.193(2)
_cell_angle_gamma                90.00
_cell_volume                     5413.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7196
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_T_max  0.7903
_exptl_absorpt_process_details   brukarsadbas

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56992
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.49
_reflns_number_total             11162
_reflns_number_gt                10141
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0451P)²+40.4433P] where P=(Fo²+2Fc²)/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         11162
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.20198(2) 0.29549(2) 0.427087(19) 0.01421(9) Uani 1 1 d . . .
Sb4 Sb 0.05218(2) 0.41531(2) 0.491391(18) 0.01072(9) Uani 1 1 d . . .
Sb3 Sb 0.24018(2) 0.39067(2) 0.560949(19) 0.01368(9) Uani 1 1 d . . .
Sb2 Sb 0.38774(2) 0.27654(2) 0.49401(2) 0.01713(10) Uani 1 1 d . . .
Te1 Te 0.29431(2) 0.13028(2) 0.59538(2) 0.02052(10) Uani 1 1 d . . .
O4 O 0.1420(2) 0.4604(2) 0.5382(2) 0.0142(8) Uani 1 1 d . . .
O8 O 0.2754(2) 0.3845(2) 0.4613(2) 0.0167(8) Uani 1 1 d . . .
O3 O 0.3394(2) 0.3172(3) 0.5754(2) 0.0197(9) Uani 1 1 d . . .
O7 O 0.1736(2) 0.2989(2) 0.5282(2) 0.0160(8) Uani 1 1 d . . .
O1 O 0.3016(2) 0.2258(2) 0.4486(2) 0.0187(9) Uani 1 1 d . . .
O6 O 0.1098(2) 0.3706(2) 0.4135(2) 0.0159(8) Uani 1 1 d . . .
O5 O 0.0289(2) 0.5047(2) 0.4368(2) 0.0156(8) Uani 1 1 d . . .
O2 O 0.4257(3) 0.1847(3) 0.5352(2) 0.0250(10) Uani 1 1 d . . .
C1 C 0.1383(4) 0.1851(4) 0.4143(3) 0.0183(12) Uani 1 1 d . . .
C7 C 0.2393(4) 0.3178(4) 0.3229(3) 0.0203(13) Uani 1 1 d . . .
C13 C 0.2059(4) 0.3686(3) 0.6660(3) 0.0192(12) Uani 1 1 d . . .
C14 C 0.2638(4) 0.3471(4) 0.7142(4) 0.0291(15) Uani 1 1 d . . .
H14 H 0.3174 0.3452 0.7012 0.035 Uiso 1 1 calc R . .
C19 C 0.3094(4) 0.4970(4) 0.5768(3) 0.0182(12) Uani 1 1 d . . .
C2 C 0.1251(4) 0.1521(4) 0.3495(4) 0.0294(15) Uani 1 1 d . . .
H2 H 0.1396 0.1804 0.3102 0.035 Uiso 1 1 calc R . .
C6 C 0.1149(4) 0.1428(4) 0.4719(3) 0.0239(14) Uani 1 1 d . . .
H6 H 0.1223 0.1651 0.5154 0.029 Uiso 1 1 calc R . .
Te2 Te 0.19010(2) 0.54416(2) 0.39235(2) 0.01854(10) Uani 1 1 d . . .
C54 C 0.0779(4) 0.5190(5) 0.2740(4) 0.0322(16) Uani 1 1 d . . .
H54 H 0.0469 0.4956 0.3082 0.039 Uiso 1 1 calc R . .
C20 C 0.3729(4) 0.5163(4) 0.5346(3) 0.0255(14) Uani 1 1 d . . .
H20 H 0.3876 0.4815 0.4994 0.031 Uiso 1 1 calc R . .
C32 C 0.3592(4) 0.0766(4) 0.7376(4) 0.0289(15) Uani 1 1 d . . .
H32 H 0.3256 0.0327 0.7319 0.035 Uiso 1 1 calc R . .
C30 C 0.1383(4) 0.1573(4) 0.6639(3) 0.0263(14) Uani 1 1 d . . .
H30 H 0.1507 0.2085 0.6486 0.032 Uiso 1 1 calc R . .
C43 C 0.3079(4) 0.5856(4) 0.3721(3) 0.0220(13) Uani 1 1 d . . .
C49 C 0.1478(4) 0.5575(4) 0.2906(3) 0.0230(13) Uani 1 1 d . . .
C18 C 0.1260(4) 0.3719(4) 0.6875(3) 0.0258(14) Uani 1 1 d . . .
H18 H 0.0863 0.3861 0.6561 0.031 Uiso 1 1 calc R . .
C55 C 0.1484(4) 0.6522(4) 0.4358(3) 0.0200(12) Uani 1 1 d . . .
C25 C 0.1901(4) 0.0940(4) 0.6505(3) 0.0248(14) Uani 1 1 d . . .
C8 C 0.1852(4) 0.3468(4) 0.2742(3) 0.0271(14) Uani 1 1 d . . .
H8 H 0.1316 0.3521 0.2860 0.033 Uiso 1 1 calc R . .
C44 C 0.3654(4) 0.5254(4) 0.3642(3) 0.0271(14) Uani 1 1 d . . .
H44 H 0.3503 0.4718 0.3636 0.032 Uiso 1 1 calc R . .
C23 C 0.3309(4) 0.6211(4) 0.6393(4) 0.0281(15) Uani 1 1 d . . .
H23 H 0.3164 0.6562 0.6742 0.034 Uiso 1 1 calc R . .
C37 C 0.3263(4) 0.0159(4) 0.5575(3) 0.0248(14) Uani 1 1 d . . .
C31 C 0.3663(4) 0.1334(4) 0.6857(3) 0.0214(13) Uani 1 1 d . . .
C60 C 0.0955(4) 0.7025(4) 0.4029(4) 0.0267(14) Uani 1 1 d . . .
H60 H 0.0800 0.6926 0.3575 0.032 Uiso 1 1 calc R . .
C36 C 0.4157(4) 0.1992(4) 0.6941(4) 0.0293(15) Uani 1 1 d . . .
H36 H 0.4201 0.2372 0.6593 0.035 Uiso 1 1 calc R . .
C24 C 0.2896(4) 0.5496(4) 0.6301(3) 0.0242(14) Uani 1 1 d . . .
H24 H 0.2481 0.5366 0.6599 0.029 Uiso 1 1 calc R . .
C45 C 0.4452(4) 0.5468(4) 0.3571(4) 0.0306(15) Uani 1 1 d . . .
H45 H 0.4839 0.5072 0.3522 0.037 Uiso 1 1 calc R . .
C26 C 0.1700(4) 0.0178(4) 0.6735(4) 0.0318(16) Uani 1 1 d . . .
H26 H 0.2040 -0.0251 0.6647 0.038 Uiso 1 1 calc R . .
C48 C 0.3299(4) 0.6657(4) 0.3714(4) 0.0299(15) Uani 1 1 d . . .
H48 H 0.2914 0.7054 0.3759 0.036 Uiso 1 1 calc R . .
C5 C 0.0804(4) 0.0670(4) 0.4660(4) 0.0305(16) Uani 1 1 d . . .
H5 H 0.0648 0.0390 0.5051 0.037 Uiso 1 1 calc R . .
C12 C 0.3188(4) 0.3089(5) 0.3025(4) 0.0321(16) Uani 1 1 d . . .
H12 H 0.3562 0.2886 0.3334 0.038 Uiso 1 1 calc R . .
C29 C 0.0692(4) 0.1442(4) 0.6998(4) 0.0293(15) Uani 1 1 d . . .
H29 H 0.0350 0.1868 0.7088 0.035 Uiso 1 1 calc R . .
C21 C 0.4151(4) 0.5865(4) 0.5439(4) 0.0333(16) Uani 1 1 d . . .
H21 H 0.4579 0.5983 0.5151 0.040 Uiso 1 1 calc R . .
C42 C 0.4055(4) -0.0078(4) 0.5576(3) 0.0258(14) Uani 1 1 d . . .
H42 H 0.4444 0.0247 0.5776 0.031 Uiso 1 1 calc R . .
C22 C 0.3942(4) 0.6396(4) 0.5956(4) 0.0306(16) Uani 1 1 d . . .
H22 H 0.4223 0.6872 0.6012 0.037 Uiso 1 1 calc R . .
C15 C 0.2428(5) 0.3285(4) 0.7812(4) 0.0366(18) Uani 1 1 d . . .
H15 H 0.2820 0.3129 0.8126 0.044 Uiso 1 1 calc R . .
C53 C 0.0536(5) 0.5156(5) 0.2050(4) 0.0369(17) Uani 1 1 d . . .
H53 H 0.0069 0.4887 0.1930 0.044 Uiso 1 1 calc R . .
C4 C 0.0697(5) 0.0338(4) 0.4008(4) 0.0340(17) Uani 1 1 d . . .
H4 H 0.0484 -0.0174 0.3961 0.041 Uiso 1 1 calc R . .
C33 C 0.4028(4) 0.0861(5) 0.7979(4) 0.0329(16) Uani 1 1 d . . .
H33 H 0.3991 0.0478 0.8327 0.040 Uiso 1 1 calc R . .
C41 C 0.4271(4) -0.0806(4) 0.5276(4) 0.0303(15) Uani 1 1 d . . .
H41 H 0.4805 -0.0961 0.5267 0.036 Uiso 1 1 calc R . .
C10 C 0.2891(5) 0.3602(5) 0.1890(4) 0.0382(19) Uani 1 1 d . . .
H10 H 0.3060 0.3750 0.1451 0.046 Uiso 1 1 calc R . .
C58 C 0.0870(5) 0.7825(4) 0.5053(4) 0.0355(17) Uani 1 1 d . . .
H58 H 0.0669 0.8268 0.5285 0.043 Uiso 1 1 calc R . .
C52 C 0.0990(5) 0.5520(5) 0.1549(4) 0.0360(17) Uani 1 1 d . . .
H52 H 0.0824 0.5499 0.1091 0.043 Uiso 1 1 calc R . .
C16 C 0.1640(5) 0.3328(4) 0.8018(4) 0.0377(18) Uani 1 1 d . . .
H16 H 0.1502 0.3212 0.8471 0.045 Uiso 1 1 calc R . .
C35 C 0.4585(4) 0.2079(5) 0.7551(4) 0.0327(16) Uani 1 1 d . . .
H35 H 0.4920 0.2518 0.7610 0.039 Uiso 1 1 calc R . .
C59 C 0.0652(4) 0.7685(4) 0.4384(4) 0.0316(16) Uani 1 1 d . . .
H59 H 0.0299 0.8032 0.4164 0.038 Uiso 1 1 calc R . .
C50 C 0.1941(5) 0.5940(5) 0.2401(4) 0.042(2) Uani 1 1 d . . .
H50 H 0.2415 0.6198 0.2519 0.050 Uiso 1 1 calc R . .
C46 C 0.4674(4) 0.6260(5) 0.3573(4) 0.0338(17) Uani 1 1 d . . .
H46 H 0.5211 0.6397 0.3530 0.041 Uiso 1 1 calc R . .
C40 C 0.3686(5) -0.1299(5) 0.4990(4) 0.0355(17) Uani 1 1 d . . .
H40 H 0.3826 -0.1790 0.4799 0.043 Uiso 1 1 calc R . .
C56 C 0.1696(4) 0.6647(4) 0.5048(4) 0.0334(16) Uani 1 1 d . . .
H56 H 0.2037 0.6294 0.5276 0.040 Uiso 1 1 calc R . .
C34 C 0.4518(4) 0.1523(5) 0.8068(4) 0.0324(16) Uani 1 1 d . . .
H34 H 0.4801 0.1591 0.8478 0.039 Uiso 1 1 calc R . .
C47 C 0.4103(4) 0.6860(5) 0.3639(4) 0.0345(17) Uani 1 1 d . . .
H47 H 0.4256 0.7394 0.3633 0.041 Uiso 1 1 calc R . .
C17 C 0.1059(5) 0.3543(4) 0.7547(4) 0.0356(17) Uani 1 1 d . . .
H17 H 0.0527 0.3569 0.7684 0.043 Uiso 1 1 calc R . .
C57 C 0.1388(5) 0.7306(5) 0.5384(4) 0.0399(18) Uani 1 1 d . . .
H57 H 0.1531 0.7403 0.5840 0.048 Uiso 1 1 calc R . .
C27 C 0.0999(5) 0.0056(5) 0.7092(4) 0.0410(19) Uani 1 1 d . . .
H27 H 0.0865 -0.0454 0.7245 0.049 Uiso 1 1 calc R . .
C3 C 0.0907(5) 0.0772(5) 0.3434(4) 0.0402(19) Uani 1 1 d . . .
H3 H 0.0816 0.0559 0.2998 0.048 Uiso 1 1 calc R . .
C38 C 0.2680(5) -0.0325(5) 0.5280(4) 0.0402(19) Uani 1 1 d . . .
H38 H 0.2148 -0.0162 0.5276 0.048 Uiso 1 1 calc R . .
C11 C 0.3426(4) 0.3302(5) 0.2362(4) 0.0378(18) Uani 1 1 d . . .
H11 H 0.3959 0.3240 0.2237 0.045 Uiso 1 1 calc R . .
C28 C 0.0496(4) 0.0695(5) 0.7223(4) 0.0345(17) Uani 1 1 d . . .
H28 H 0.0023 0.0615 0.7465 0.041 Uiso 1 1 calc R . .
C39 C 0.2898(5) -0.1054(5) 0.4991(5) 0.044(2) Uani 1 1 d . . .
H39 H 0.2508 -0.1381 0.4797 0.052 Uiso 1 1 calc R . .
C51 C 0.1685(5) 0.5913(5) 0.1716(4) 0.044(2) Uani 1 1 d . . .
H51 H 0.1984 0.6162 0.1373 0.053 Uiso 1 1 calc R . .
C9 C 0.2101(5) 0.3680(5) 0.2076(4) 0.0372(18) Uani 1 1 d . . .
H9 H 0.1730 0.3874 0.1759 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O6 2.003(4) . ?
Sb1 O7 2.019(4) . ?
Sb1 O8 2.038(4) . ?
Sb1 O1 2.072(4) . ?
Sb1 C1 2.143(6) . ?
Sb1 C7 2.150(6) . ?
Sb1 Sb3 3.1081(6) . ?
Sb4 O5 1.871(4) . ?
Sb4 O4 1.906(4) . ?
Sb4 O6 1.943(4) . ?
Sb4 O5 2.361(4) 3_566 ?
Sb3 O7 1.998(4) . ?
Sb3 O8 2.025(4) . ?
Sb3 O4 2.059(4) . ?
Sb3 O3 2.081(4) . ?
Sb3 C19 2.141(6) . ?
Sb3 C13 2.149(6) . ?
Sb2 O2 1.842(4) . ?
Sb2 O1 1.886(4) . ?
Sb2 O3 1.901(4) . ?
Te1 C37 2.116(7) . ?
Te1 C31 2.122(6) . ?
Te1 C25 2.134(6) . ?
O5 Sb4 2.361(4) 3_566 ?
C1 C6 1.379(9) . ?
C1 C2 1.389(9) . ?
C7 C8 1.391(9) . ?
C7 C12 1.394(9) . ?
C13 C14 1.391(9) . ?
C13 C18 1.401(9) . ?
C14 C15 1.382(10) . ?
C14 H14 0.9300 . ?
C19 C20 1.381(9) . ?
C19 C24 1.397(9) . ?
C2 C3 1.382(10) . ?
C2 H2 0.9300 . ?
C6 C5 1.396(9) . ?
C6 H6 0.9300 . ?
Te2 C49 2.106(6) . ?
Te2 C55 2.112(6) . ?
Te2 C43 2.124(6) . ?
C54 C49 1.371(10) . ?
C54 C53 1.396(10) . ?
C54 H54 0.9300 . ?
C20 C21 1.380(9) . ?
C20 H20 0.9300 . ?
C32 C33 1.385(10) . ?
C32 C31 1.387(9) . ?
C32 H32 0.9300 . ?
C30 C29 1.368(9) . ?
C30 C25 1.391(9) . ?
C30 H30 0.9300 . ?
C43 C48 1.388(9) . ?
C43 C44 1.400(9) . ?
C49 C50 1.390(10) . ?
C18 C17 1.379(10) . ?
C18 H18 0.9300 . ?
C55 C60 1.375(9) . ?
C55 C56 1.399(9) . ?
C25 C26 1.391(9) . ?
C8 C9 1.403(10) . ?
C8 H8 0.9300 . ?
C44 C45 1.388(10) . ?
C44 H44 0.9300 . ?
C23 C24 1.391(9) . ?
C23 C22 1.391(10) . ?
C23 H23 0.9300 . ?
C37 C42 1.381(9) . ?
C37 C38 1.388(10) . ?
C31 C36 1.385(9) . ?
C60 C59 1.396(10) . ?
C60 H60 0.9300 . ?
C36 C35 1.388(10) . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C45 C46 1.376(10) . ?
C45 H45 0.9300 . ?
C26 C27 1.379(10) . ?
C26 H26 0.9300 . ?
C48 C47 1.393(10) . ?
C48 H48 0.9300 . ?
C5 C4 1.391(10) . ?
C5 H5 0.9300 . ?
C12 C11 1.393(10) . ?
C12 H12 0.9300 . ?
C29 C28 1.362(10) . ?
C29 H29 0.9300 . ?
C21 C22 1.384(10) . ?
C21 H21 0.9300 . ?
C42 C41 1.396(10) . ?
C42 H42 0.9300 . ?
C22 H22 0.9300 . ?
C15 C16 1.378(12) . ?
C15 H15 0.9300 . ?
C53 C52 1.377(11) . ?
C53 H53 0.9300 . ?
C4 C3 1.375(11) . ?
C4 H4 0.9300 . ?
C33 C34 1.388(11) . ?
C33 H33 0.9300 . ?
C41 C40 1.392(11) . ?
C41 H41 0.9300 . ?
C10 C11 1.371(12) . ?
C10 C9 1.376(11) . ?
C10 H10 0.9300 . ?
C58 C59 1.365(11) . ?
C58 C57 1.381(11) . ?
C58 H58 0.9300 . ?
C52 C51 1.372(11) . ?
C52 H52 0.9300 . ?
C16 C17 1.379(11) . ?
C16 H16 0.9300 . ?
C35 C34 1.371(10) . ?
C35 H35 0.9300 . ?
C59 H59 0.9300 . ?
C50 C51 1.395(10) . ?
C50 H50 0.9300 . ?
C46 C47 1.390(11) . ?
C46 H46 0.9300 . ?
C40 C39 1.378(11) . ?
C40 H40 0.9300 . ?
C56 C57 1.380(11) . ?
C56 H56 0.9300 . ?
C34 H34 0.9300 . ?
C47 H47 0.9300 . ?
C17 H17 0.9300 . ?
C57 H57 0.9300 . ?
C27 C28 1.383(11) . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C38 C39 1.391(11) . ?
C38 H38 0.9300 . ?
C11 H11 0.9300 . ?
C28 H28 0.9300 . ?
C39 H39 0.9300 . ?
C51 H51 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Sb1 O7 85.81(16) . . ?
O6 Sb1 O8 92.69(16) . . ?
O7 Sb1 O8 78.89(16) . . ?
O6 Sb1 O1 174.18(16) . . ?
O7 Sb1 O1 90.64(16) . . ?
O8 Sb1 O1 82.08(16) . . ?
O6 Sb1 C1 98.2(2) . . ?
O7 Sb1 C1 91.0(2) . . ?
O8 Sb1 C1 164.6(2) . . ?
O1 Sb1 C1 86.4(2) . . ?
O6 Sb1 C7 89.6(2) . . ?
O7 Sb1 C7 167.9(2) . . ?
O8 Sb1 C7 90.12(19) . . ?
O1 Sb1 C7 93.0(2) . . ?
C1 Sb1 C7 100.8(2) . . ?
O6 Sb1 Sb3 86.83(11) . . ?
O7 Sb1 Sb3 39.06(11) . . ?
O8 Sb1 Sb3 39.94(11) . . ?
O1 Sb1 Sb3 87.51(11) . . ?
C1 Sb1 Sb3 129.58(16) . . ?
C7 Sb1 Sb3 129.53(16) . . ?
O5 Sb4 O4 96.66(17) . . ?
O5 Sb4 O6 88.28(17) . . ?
O4 Sb4 O6 97.49(16) . . ?
O5 Sb4 O5 76.31(17) . 3_566 ?
O4 Sb4 O5 86.99(15) . 3_566 ?
O6 Sb4 O5 164.37(15) . 3_566 ?
O7 Sb3 O8 79.71(16) . . ?
O7 Sb3 O4 85.62(16) . . ?
O8 Sb3 O4 93.35(16) . . ?
O7 Sb3 O3 91.83(17) . . ?
O8 Sb3 O3 82.22(16) . . ?
O4 Sb3 O3 175.23(16) . . ?
O7 Sb3 C19 169.3(2) . . ?
O8 Sb3 C19 91.2(2) . . ?
O4 Sb3 C19 89.48(19) . . ?
O3 Sb3 C19 92.4(2) . . ?
O7 Sb3 C13 91.1(2) . . ?
O8 Sb3 C13 167.18(19) . . ?
O4 Sb3 C13 94.89(19) . . ?
O3 Sb3 C13 89.2(2) . . ?
C19 Sb3 C13 98.7(2) . . ?
O7 Sb3 Sb1 39.56(11) . . ?
O8 Sb3 Sb1 40.25(11) . . ?
O4 Sb3 Sb1 87.10(11) . . ?
O3 Sb3 Sb1 88.37(12) . . ?
C19 Sb3 Sb1 130.82(16) . . ?
C13 Sb3 Sb1 130.47(16) . . ?
O2 Sb2 O1 95.1(2) . . ?
O2 Sb2 O3 94.83(19) . . ?
O1 Sb2 O3 102.79(18) . . ?
C37 Te1 C31 99.5(2) . . ?
C37 Te1 C25 97.2(3) . . ?
C31 Te1 C25 93.1(2) . . ?
Sb4 O4 Sb3 120.26(19) . . ?
Sb3 O8 Sb1 99.81(17) . . ?
Sb2 O3 Sb3 116.1(2) . . ?
Sb3 O7 Sb1 101.39(18) . . ?
Sb2 O1 Sb1 116.9(2) . . ?
Sb4 O6 Sb1 121.5(2) . . ?
Sb4 O5 Sb4 103.69(17) . 3_566 ?
C6 C1 C2 119.0(6) . . ?
C6 C1 Sb1 119.3(4) . . ?
C2 C1 Sb1 121.6(5) . . ?
C8 C7 C12 117.6(6) . . ?
C8 C7 Sb1 120.5(5) . . ?
C12 C7 Sb1 121.8(5) . . ?
C14 C13 C18 118.2(6) . . ?
C14 C13 Sb3 119.6(5) . . ?
C18 C13 Sb3 122.1(5) . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C20 C19 C24 118.3(6) . . ?
C20 C19 Sb3 121.7(5) . . ?
C24 C19 Sb3 120.0(5) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C1 C6 C5 121.1(6) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C49 Te2 C55 100.0(2) . . ?
C49 Te2 C43 95.8(2) . . ?
C55 Te2 C43 95.9(2) . . ?
C49 C54 C53 119.2(7) . . ?
C49 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C29 C30 C25 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C48 C43 C44 120.6(6) . . ?
C48 C43 Te2 124.2(5) . . ?
C44 C43 Te2 115.0(5) . . ?
C54 C49 C50 121.1(6) . . ?
C54 C49 Te2 117.0(5) . . ?
C50 C49 Te2 121.3(5) . . ?
C17 C18 C13 120.6(7) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C60 C55 C56 120.9(6) . . ?
C60 C55 Te2 123.3(5) . . ?
C56 C55 Te2 115.2(5) . . ?
C26 C25 C30 119.1(6) . . ?
C26 C25 Te1 128.2(5) . . ?
C30 C25 Te1 112.8(5) . . ?
C7 C8 C9 121.2(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C24 C23 C22 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C42 C37 C38 120.3(7) . . ?
C42 C37 Te1 120.1(5) . . ?
C38 C37 Te1 119.4(5) . . ?
C36 C31 C32 120.7(6) . . ?
C36 C31 Te1 116.9(5) . . ?
C32 C31 Te1 122.2(5) . . ?
C55 C60 C59 119.1(6) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C31 C36 C35 119.2(6) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C23 C24 C19 121.1(6) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C46 C45 C44 120.5(7) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C27 C26 C25 120.2(7) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C43 C48 C47 119.5(7) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C11 C12 C7 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C20 C21 C22 120.6(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C37 C42 C41 119.9(7) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C21 C22 C23 119.5(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C52 C53 C54 119.9(7) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C32 C33 C34 120.3(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C40 C41 C42 119.9(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C59 C58 C57 119.9(7) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C51 C52 C53 120.9(7) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C15 C16 C17 119.6(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C58 C59 C60 120.5(7) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C49 C50 C51 119.1(7) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C45 C46 C47 120.6(7) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C39 C40 C41 119.6(7) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C57 C56 C55 118.4(7) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C35 C34 C33 119.9(7) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C46 C47 C48 119.8(7) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C56 C57 C58 121.1(7) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C26 C27 C28 119.7(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C37 C38 C39 119.5(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C10 C11 C12 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C29 C28 C27 120.2(7) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C40 C39 C38 120.8(7) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C52 C51 C50 119.7(7) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.802
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.190
