#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4317525
loop_
_publ_author_name
'Perumal Sekar'
'James A. Ibers'
_publ_section_title
;
 Synthesis and Structure of [PPh4]3[Cr(Te4)3].DMF: The First
 Tris(tetratelluride) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              450
_journal_page_last               451
_journal_paper_doi               10.1021/ic015585s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C75 H67 Cr N O P3 Te12'
_chemical_formula_weight         2674.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.63(3)
_cell_angle_beta                 104.45(3)
_cell_angle_gamma                106.49(3)
_cell_formula_units_Z            2
_cell_length_a                   12.991(3)
_cell_length_b                   14.782(3)
_cell_length_c                   24.628(5)
_cell_measurement_temperature    153(2)
_cell_volume                     4374.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40229
_diffrn_reflns_theta_full        28.92
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.15
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2450
_refine_diff_density_max         2.696
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         20233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0400P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                14447
_reflns_number_total             20233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015585s_s1.cif
_cod_data_source_block           crte
_cod_original_cell_volume        4374.2(15)
_cod_original_formula_sum        'C72 H60 Cr P3 Te12 .C3 H7 O N'
_cod_database_code               4317525
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cr Cr 0.85786(8) 1.29566(7) 0.74648(4) 0.0251(2) Uani 1 1 d . . .
Te1 Te 0.72920(4) 1.18790(3) 0.806636(16) 0.02980(10) Uani 1 1 d . . .
Te2 Te 0.50535(4) 1.13608(3) 0.741764(17) 0.03364(10) Uani 1 1 d . . .
Te3 Te 0.54262(4) 1.09234(3) 0.642416(17) 0.03355(10) Uani 1 1 d . . .
Te4 Te 0.71481(4) 1.25736(3) 0.642527(15) 0.03161(10) Uani 1 1 d . . .
Te5 Te 0.80280(4) 1.41979(3) 0.806779(17) 0.03170(10) Uani 1 1 d . . .
Te6 Te 0.92258(4) 1.60286(3) 0.78852(2) 0.04809(13) Uani 1 1 d . . .
Te7 Te 0.88487(4) 1.57129(4) 0.67578(2) 0.04837(14) Uani 1 1 d . . .
Te8 Te 0.96505(4) 1.41273(3) 0.681411(16) 0.03226(10) Uani 1 1 d . . .
Te9 Te 0.95619(4) 1.19410(3) 0.694447(17) 0.03336(10) Uani 1 1 d . . .
Te10 Te 1.16882(4) 1.21515(3) 0.76209(2) 0.04160(12) Uani 1 1 d . . .
Te11 Te 1.10556(4) 1.17677(3) 0.858577(19) 0.04195(12) Uani 1 1 d . . .
Te12 Te 0.98900(4) 1.31173(3) 0.852593(16) 0.03289(10) Uani 1 1 d . . .
P1 P 0.04443(13) 0.80653(10) 0.51444(6) 0.0219(3) Uani 1 1 d . . .
P2 P 1.48027(13) 1.29265(11) 1.05051(6) 0.0265(3) Uani 1 1 d . . .
P3 P 1.52781(13) 1.72824(11) 0.69336(6) 0.0281(3) Uani 1 1 d . . .
C1 C 0.0848(5) 0.7002(4) 0.5218(2) 0.0239(12) Uani 1 1 d . . .
C2 C 0.0714(5) 0.6437(4) 0.5657(2) 0.0257(13) Uani 1 1 d . . .
H2A H 0.0389 0.6607 0.5933 0.031 Uiso 1 1 calc R . .
C3 C 0.1050(5) 0.5633(4) 0.5696(3) 0.0321(14) Uani 1 1 d . . .
H3A H 0.0968 0.5257 0.6001 0.038 Uiso 1 1 calc R . .
C4 C 0.1501(5) 0.5371(4) 0.5296(2) 0.0306(14) Uani 1 1 d . . .
H4A H 0.1731 0.4814 0.5328 0.037 Uiso 1 1 calc R . .
C5 C 0.1627(5) 0.5897(4) 0.4849(2) 0.0298(14) Uani 1 1 d . . .
H5A H 0.1936 0.5706 0.4572 0.036 Uiso 1 1 calc R . .
C6 C 0.1295(5) 0.6717(4) 0.4809(2) 0.0258(13) Uani 1 1 d . . .
H6A H 0.1374 0.7086 0.4501 0.031 Uiso 1 1 calc R . .
C7 C 0.1478(5) 0.8887(4) 0.4889(2) 0.0235(12) Uani 1 1 d . . .
C8 C 0.2603(5) 0.9049(4) 0.5173(2) 0.0314(14) Uani 1 1 d . . .
H8A H 0.2800 0.8756 0.5509 0.038 Uiso 1 1 calc R . .
C9 C 0.3425(5) 0.9635(5) 0.4964(3) 0.0359(15) Uani 1 1 d . . .
H9A H 0.4187 0.9723 0.5147 0.043 Uiso 1 1 calc R . .
C10 C 0.3138(6) 1.0087(4) 0.4493(3) 0.0345(15) Uani 1 1 d . . .
H10A H 0.3705 1.0495 0.4354 0.041 Uiso 1 1 calc R . .
C11 C 0.2047(6) 0.9958(5) 0.4222(3) 0.0332(15) Uani 1 1 d . . .
H11A H 0.1864 1.0285 0.3899 0.040 Uiso 1 1 calc R . .
C12 C 0.1203(5) 0.9356(4) 0.4411(2) 0.0257(13) Uani 1 1 d . . .
H12A H 0.0446 0.9264 0.4217 0.031 Uiso 1 1 calc R . .
C13 C 0.0403(5) 0.8562(4) 0.5807(2) 0.0251(13) Uani 1 1 d . . .
C14 C 0.1167(5) 0.9412(4) 0.6060(2) 0.0318(14) Uani 1 1 d . . .
H14A H 0.1727 0.9733 0.5886 0.038 Uiso 1 1 calc R . .
C15 C 0.1118(6) 0.9800(4) 0.6565(2) 0.0350(15) Uani 1 1 d . . .
H15A H 0.1648 1.0381 0.6738 0.042 Uiso 1 1 calc R . .
C16 C 0.0298(6) 0.9338(5) 0.6817(3) 0.0380(16) Uani 1 1 d . . .
H16A H 0.0261 0.9608 0.7161 0.046 Uiso 1 1 calc R . .
C17 C -0.0470(6) 0.8485(5) 0.6571(2) 0.0339(15) Uani 1 1 d . . .
H17A H -0.1028 0.8170 0.6748 0.041 Uiso 1 1 calc R . .
C18 C -0.0424(5) 0.8094(4) 0.6071(2) 0.0284(13) Uani 1 1 d . . .
H18A H -0.0950 0.7509 0.5902 0.034 Uiso 1 1 calc R . .
C19 C -0.0886(5) 0.7850(4) 0.4648(2) 0.0249(13) Uani 1 1 d . . .
C20 C -0.1574(5) 0.8409(4) 0.4692(2) 0.0301(14) Uani 1 1 d . . .
H20A H -0.1354 0.8881 0.4998 0.036 Uiso 1 1 calc R . .
C21 C -0.2580(5) 0.8272(4) 0.4288(3) 0.0320(14) Uani 1 1 d . . .
H21A H -0.3045 0.8656 0.4313 0.038 Uiso 1 1 calc R . .
C22 C -0.2896(6) 0.7579(5) 0.3855(3) 0.0398(17) Uani 1 1 d . . .
H22A H -0.3591 0.7479 0.3585 0.048 Uiso 1 1 calc R . .
C23 C -0.2227(6) 0.7022(5) 0.3803(3) 0.0431(17) Uani 1 1 d . . .
H23A H -0.2454 0.6555 0.3494 0.052 Uiso 1 1 calc R . .
C24 C -0.1233(5) 0.7147(4) 0.4198(2) 0.0314(14) Uani 1 1 d . . .
H24A H -0.0779 0.6756 0.4168 0.038 Uiso 1 1 calc R . .
C25 C 1.5968(5) 1.3733(4) 1.0998(2) 0.0276(13) Uani 1 1 d . . .
C26 C 1.6108(6) 1.4707(5) 1.0977(3) 0.0388(16) Uani 1 1 d . . .
H26A H 1.5594 1.4924 1.0704 0.047 Uiso 1 1 calc R . .
C27 C 1.6991(6) 1.5350(5) 1.1349(3) 0.0429(17) Uani 1 1 d . . .
H27A H 1.7094 1.6010 1.1329 0.051 Uiso 1 1 calc R . .
C28 C 1.7725(6) 1.5034(6) 1.1753(3) 0.0486(19) Uani 1 1 d . . .
H28A H 1.8325 1.5478 1.2015 0.058 Uiso 1 1 calc R . .
C29 C 1.7592(6) 1.4078(6) 1.1778(3) 0.0452(18) Uani 1 1 d . . .
H29A H 1.8115 1.3873 1.2052 0.054 Uiso 1 1 calc R . .
C30 C 1.6711(6) 1.3410(5) 1.1412(3) 0.0411(17) Uani 1 1 d . . .
H30A H 1.6611 1.2752 1.1439 0.049 Uiso 1 1 calc R . .
C31 C 1.4969(5) 1.2953(4) 0.9803(2) 0.0272(13) Uani 1 1 d . . .
C32 C 1.5744(5) 1.3715(4) 0.9650(3) 0.0364(15) Uani 1 1 d . . .
H32A H 1.6201 1.4224 0.9922 0.044 Uiso 1 1 calc R . .
C33 C 1.5840(7) 1.3722(5) 0.9105(3) 0.0484(19) Uani 1 1 d . . .
H33A H 1.6363 1.4233 0.8998 0.058 Uiso 1 1 calc R . .
C34 C 1.5163(6) 1.2975(5) 0.8713(3) 0.0455(18) Uani 1 1 d . . .
H34A H 1.5221 1.2984 0.8336 0.055 Uiso 1 1 calc R . .
C35 C 1.4412(6) 1.2223(5) 0.8859(3) 0.0422(17) Uani 1 1 d . . .
H35A H 1.3967 1.1712 0.8587 0.051 Uiso 1 1 calc R . .
C36 C 1.4307(5) 1.2216(5) 0.9408(3) 0.0342(15) Uani 1 1 d . . .
H36A H 1.3779 1.1704 0.9510 0.041 Uiso 1 1 calc R . .
C37 C 1.4594(5) 1.1742(4) 1.0710(2) 0.0309(14) Uani 1 1 d . . .
C38 C 1.5280(7) 1.1224(5) 1.0607(3) 0.0470(19) Uani 1 1 d . . .
H38A H 1.5846 1.1495 1.0425 0.056 Uiso 1 1 calc R . .
C39 C 1.5133(8) 1.0319(5) 1.0768(3) 0.058(2) Uani 1 1 d . . .
H39A H 1.5595 0.9965 1.0691 0.069 Uiso 1 1 calc R . .
C40 C 1.4332(7) 0.9918(5) 1.1038(3) 0.052(2) Uani 1 1 d . . .
H40A H 1.4249 0.9295 1.1151 0.062 Uiso 1 1 calc R . .
C41 C 1.3648(7) 1.0419(5) 1.1144(3) 0.056(2) Uani 1 1 d . . .
H41A H 1.3088 1.0147 1.1329 0.067 Uiso 1 1 calc R . .
C42 C 1.3791(7) 1.1331(5) 1.0975(3) 0.0478(19) Uani 1 1 d . . .
H42A H 1.3319 1.1679 1.1047 0.057 Uiso 1 1 calc R . .
C43 C 1.3606(5) 1.3304(4) 1.0532(2) 0.0259(13) Uani 1 1 d . . .
C44 C 1.2781(6) 1.3272(5) 1.0049(3) 0.0430(18) Uani 1 1 d . . .
H44A H 1.2822 1.3054 0.9693 0.052 Uiso 1 1 calc R . .
C45 C 1.1891(6) 1.3570(8) 1.0102(3) 0.072(3) Uani 1 1 d . . .
H45A H 1.1327 1.3578 0.9774 0.087 Uiso 1 1 calc R . .
C46 C 1.1800(7) 1.3851(6) 1.0613(3) 0.059(2) Uani 1 1 d . . .
H46A H 1.1165 1.4032 1.0636 0.071 Uiso 1 1 calc R . .
C47 C 1.2610(6) 1.3876(5) 1.1089(3) 0.0420(17) Uani 1 1 d . . .
H47A H 1.2553 1.4082 1.1443 0.050 Uiso 1 1 calc R . .
C48 C 1.3533(6) 1.3591(4) 1.1049(3) 0.0333(15) Uani 1 1 d . . .
H48A H 1.4103 1.3598 1.1378 0.040 Uiso 1 1 calc R . .
C49 C 1.5169(5) 1.6068(4) 0.7086(2) 0.0279(14) Uani 1 1 d . . .
C50 C 1.4511(6) 1.5605(4) 0.7420(3) 0.0352(15) Uani 1 1 d . . .
H50A H 1.4100 1.5921 0.7581 0.042 Uiso 1 1 calc R . .
C51 C 1.4460(7) 1.4677(5) 0.7518(3) 0.0467(19) Uani 1 1 d . . .
H51A H 1.4001 1.4355 0.7744 0.056 Uiso 1 1 calc R . .
C52 C 1.5057(6) 1.4207(5) 0.7295(3) 0.0381(16) Uani 1 1 d . . .
H52A H 1.5003 1.3566 0.7362 0.046 Uiso 1 1 calc R . .
C53 C 1.5739(6) 1.4678(5) 0.6971(3) 0.0398(16) Uani 1 1 d . . .
H53A H 1.6167 1.4368 0.6820 0.048 Uiso 1 1 calc R . .
C54 C 1.5789(6) 1.5611(5) 0.6870(3) 0.0365(15) Uani 1 1 d . . .
H54A H 1.6257 1.5939 0.6650 0.044 Uiso 1 1 calc R . .
C55 C 1.5254(5) 1.7411(4) 0.6202(3) 0.0309(14) Uani 1 1 d . . .
C56 C 1.4308(6) 1.7413(5) 0.5803(3) 0.0397(16) Uani 1 1 d . . .
H56A H 1.3642 1.7373 0.5908 0.048 Uiso 1 1 calc R . .
C57 C 1.4331(6) 1.7476(5) 0.5236(3) 0.0405(17) Uani 1 1 d . . .
H57A H 1.3678 1.7479 0.4957 0.049 Uiso 1 1 calc R . .
C58 C 1.5286(6) 1.7534(4) 0.5087(3) 0.0362(16) Uani 1 1 d . . .
H58A H 1.5294 1.7587 0.4703 0.043 Uiso 1 1 calc R . .
C59 C 1.6224(6) 1.7517(4) 0.5472(3) 0.0347(15) Uani 1 1 d . . .
H59A H 1.6878 1.7539 0.5358 0.042 Uiso 1 1 calc R . .
C60 C 1.6226(5) 1.7466(4) 0.6040(3) 0.0311(14) Uani 1 1 d . . .
H60A H 1.6886 1.7469 0.6315 0.037 Uiso 1 1 calc R . .
C61 C 1.6579(5) 1.8047(4) 0.7342(3) 0.0297(14) Uani 1 1 d . . .
C62 C 1.7255(5) 1.7745(4) 0.7782(3) 0.0327(15) Uani 1 1 d . . .
H62A H 1.7037 1.7102 0.7864 0.039 Uiso 1 1 calc R . .
C63 C 1.8224(6) 1.8343(5) 0.8100(3) 0.053(2) Uani 1 1 d . . .
H63A H 1.8683 1.8119 0.8398 0.064 Uiso 1 1 calc R . .
C64 C 1.8531(7) 1.9262(6) 0.7988(4) 0.057(2) Uani 1 1 d . . .
H64A H 1.9199 1.9681 0.8220 0.069 Uiso 1 1 calc R . .
C65 C 1.7903(7) 1.9611(5) 0.7547(3) 0.050(2) Uani 1 1 d . . .
H65A H 1.8147 2.0255 0.7472 0.060 Uiso 1 1 calc R . .
C66 C 1.6930(6) 1.9016(4) 0.7223(3) 0.0396(16) Uani 1 1 d . . .
H66A H 1.6487 1.9242 0.6919 0.048 Uiso 1 1 calc R . .
C67 C 1.4140(5) 1.7600(5) 0.7088(3) 0.0345(15) Uani 1 1 d . . .
C68 C 1.4326(7) 1.8441(5) 0.7399(4) 0.059(2) Uani 1 1 d . . .
H68A H 1.5059 1.8862 0.7527 0.071 Uiso 1 1 calc R . .
C69 C 1.3440(9) 1.8672(6) 0.7526(5) 0.088(4) Uani 1 1 d . . .
H69A H 1.3570 1.9254 0.7737 0.105 Uiso 1 1 calc R . .
C70 C 1.2376(7) 1.8061(7) 0.7348(4) 0.068(3) Uani 1 1 d . . .
H70A H 1.1775 1.8204 0.7448 0.081 Uiso 1 1 calc R . .
C71 C 1.2199(7) 1.7249(7) 0.7024(3) 0.059(2) Uani 1 1 d . . .
H71A H 1.1458 1.6849 0.6880 0.071 Uiso 1 1 calc R . .
C72 C 1.3063(6) 1.6985(6) 0.6899(3) 0.0466(19) Uani 1 1 d . . .
H72A H 1.2924 1.6399 0.6690 0.056 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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
Te5 Cr Te1 74.91(3) . . ?
Te5 Cr Te8 100.83(4) . . ?
Te1 Cr Te8 172.76(4) . . ?
Te5 Cr Te12 73.82(4) . . ?
Te1 Cr Te12 73.87(4) . . ?
Te8 Cr Te12 110.88(5) . . ?
Te5 Cr Te4 108.87(4) . . ?
Te1 Cr Te4 100.32(4) . . ?
Te8 Cr Te4 75.29(4) . . ?
Te12 Cr Te4 172.96(4) . . ?
Te5 Cr Te9 168.34(4) . . ?
Te1 Cr Te9 112.25(4) . . ?
Te8 Cr Te9 72.95(3) . . ?
Te12 Cr Te9 98.84(4) . . ?
Te4 Cr Te9 79.50(4) . . ?
Cr Te1 Te2 108.54(3) . . ?
Te3 Te2 Te1 97.13(3) . . ?
Te2 Te3 Te4 97.60(4) . . ?
Cr Te4 Te3 108.44(4) . . ?
Cr Te5 Te6 107.05(3) . . ?
Te7 Te6 Te5 96.85(4) . . ?
Te6 Te7 Te8 95.11(3) . . ?
Cr Te8 Te7 105.93(3) . . ?
Cr Te8 Te9 53.74(3) . . ?
Te7 Te8 Te9 156.39(2) . . ?
Cr Te9 Te10 108.35(4) . . ?
Cr Te9 Te8 53.31(3) . . ?
Te10 Te9 Te8 100.57(4) . . ?
Te11 Te10 Te9 95.59(3) . . ?
Te10 Te11 Te12 96.00(3) . . ?
Cr Te12 Te11 108.08(4) . . ?
C7 P1 C1 106.2(3) . . ?
C7 P1 C19 109.5(3) . . ?
C1 P1 C19 110.7(3) . . ?
C7 P1 C13 108.9(3) . . ?
C1 P1 C13 111.9(3) . . ?
C19 P1 C13 109.5(3) . . ?
C25 P2 C37 110.6(3) . . ?
C25 P2 C31 112.0(3) . . ?
C37 P2 C31 109.4(3) . . ?
C25 P2 C43 105.8(3) . . ?
C37 P2 C43 109.0(3) . . ?
C31 P2 C43 110.0(3) . . ?
C61 P3 C67 110.8(3) . . ?
C61 P3 C55 107.0(3) . . ?
C67 P3 C55 110.1(3) . . ?
C61 P3 C49 109.7(3) . . ?
C67 P3 C49 109.2(3) . . ?
C55 P3 C49 109.9(3) . . ?
C2 C1 C6 118.5(5) . . ?
C2 C1 P1 122.9(4) . . ?
C6 C1 P1 118.5(4) . . ?
C3 C2 C1 120.4(6) . . ?
C4 C3 C2 120.3(6) . . ?
C3 C4 C5 121.3(6) . . ?
C4 C5 C6 118.8(6) . . ?
C5 C6 C1 120.7(5) . . ?
C12 C7 C8 119.2(6) . . ?
C12 C7 P1 122.1(4) . . ?
C8 C7 P1 118.7(4) . . ?
C9 C8 C7 120.1(6) . . ?
C10 C9 C8 119.8(6) . . ?
C11 C10 C9 120.8(6) . . ?
C10 C11 C12 120.9(6) . . ?
C11 C12 C7 119.2(6) . . ?
C14 C13 C18 119.1(5) . . ?
C14 C13 P1 120.7(5) . . ?
C18 C13 P1 120.1(4) . . ?
C13 C14 C15 120.5(6) . . ?
C16 C15 C14 119.9(6) . . ?
C15 C16 C17 120.5(6) . . ?
C18 C17 C16 120.0(6) . . ?
C17 C18 C13 120.1(6) . . ?
C20 C19 C24 119.2(6) . . ?
C20 C19 P1 120.1(4) . . ?
C24 C19 P1 120.7(5) . . ?
C21 C20 C19 119.9(6) . . ?
C22 C21 C20 119.5(6) . . ?
C21 C22 C23 121.5(6) . . ?
C24 C23 C22 119.7(6) . . ?
C23 C24 C19 120.2(6) . . ?
C26 C25 C30 120.0(6) . . ?
C26 C25 P2 118.3(5) . . ?
C30 C25 P2 121.7(5) . . ?
C27 C26 C25 120.1(6) . . ?
C26 C27 C28 119.9(7) . . ?
C29 C28 C27 120.3(7) . . ?
C28 C29 C30 121.3(7) . . ?
C29 C30 C25 118.3(7) . . ?
C36 C31 C32 120.0(6) . . ?
C36 C31 P2 118.8(5) . . ?
C32 C31 P2 121.2(5) . . ?
C33 C32 C31 119.8(6) . . ?
C32 C33 C34 119.3(7) . . ?
C35 C34 C33 121.4(6) . . ?
C34 C35 C36 119.6(7) . . ?
C31 C36 C35 119.9(6) . . ?
C42 C37 C38 118.6(6) . . ?
C42 C37 P2 122.0(5) . . ?
C38 C37 P2 119.3(5) . . ?
C39 C38 C37 119.7(7) . . ?
C40 C39 C38 121.1(8) . . ?
C39 C40 C41 119.9(7) . . ?
C40 C41 C42 118.8(7) . . ?
C37 C42 C41 121.8(7) . . ?
C48 C43 C44 121.4(6) . . ?
C48 C43 P2 117.8(5) . . ?
C44 C43 P2 120.8(5) . . ?
C43 C44 C45 117.4(6) . . ?
C46 C45 C44 121.9(7) . . ?
C47 C46 C45 120.5(7) . . ?
C46 C47 C48 119.1(6) . . ?
C43 C48 C47 119.6(6) . . ?
C54 C49 C50 119.8(6) . . ?
C54 C49 P3 118.2(5) . . ?
C50 C49 P3 121.9(5) . . ?
C49 C50 C51 119.1(6) . . ?
C52 C51 C50 121.5(7) . . ?
C51 C52 C53 119.5(6) . . ?
C52 C53 C54 119.1(7) . . ?
C49 C54 C53 121.0(6) . . ?
C56 C55 C60 119.5(6) . . ?
C56 C55 P3 122.2(5) . . ?
C60 C55 P3 118.2(5) . . ?
C55 C56 C57 119.5(7) . . ?
C58 C57 C56 120.2(6) . . ?
C59 C58 C57 121.4(6) . . ?
C58 C59 C60 119.5(6) . . ?
C55 C60 C59 119.9(6) . . ?
C62 C61 C66 118.2(6) . . ?
C62 C61 P3 122.3(4) . . ?
C66 C61 P3 119.4(5) . . ?
C63 C62 C61 121.6(6) . . ?
C64 C63 C62 119.4(7) . . ?
C63 C64 C65 122.2(7) . . ?
C66 C65 C64 118.9(7) . . ?
C65 C66 C61 119.6(7) . . ?
C68 C67 C72 119.9(7) . . ?
C68 C67 P3 120.5(6) . . ?
C72 C67 P3 119.6(6) . . ?
C67 C68 C69 120.0(8) . . ?
C70 C69 C68 120.4(9) . . ?
C71 C70 C69 118.9(8) . . ?
C70 C71 C72 122.3(8) . . ?
C71 C72 C67 118.4(8) . . ?
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
Cr Te5 2.7016(12) . ?
Cr Te1 2.7024(13) . ?
Cr Te8 2.7035(13) . ?
Cr Te12 2.7060(13) . ?
Cr Te4 2.7063(14) . ?
Cr Te9 2.7186(12) . ?
Te1 Te2 2.8258(12) . ?
Te2 Te3 2.7153(8) . ?
Te3 Te4 2.8023(12) . ?
Te5 Te6 2.8164(11) . ?
Te6 Te7 2.7073(10) . ?
Te7 Te8 2.8141(9) . ?
Te8 Te9 3.2233(9) . ?
Te9 Te10 2.7760(12) . ?
Te10 Te11 2.7174(10) . ?
Te11 Te12 2.8115(9) . ?
P1 C7 1.786(6) . ?
P1 C1 1.791(6) . ?
P1 C19 1.791(6) . ?
P1 C13 1.801(6) . ?
P2 C25 1.793(6) . ?
P2 C37 1.793(6) . ?
P2 C31 1.795(6) . ?
P2 C43 1.809(6) . ?
P3 C61 1.785(6) . ?
P3 C67 1.795(7) . ?
P3 C55 1.807(6) . ?
P3 C49 1.811(6) . ?
C1 C2 1.389(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.373(8) . ?
C3 C4 1.368(8) . ?
C4 C5 1.370(8) . ?
C5 C6 1.394(8) . ?
C7 C12 1.393(8) . ?
C7 C8 1.404(8) . ?
C8 C9 1.383(9) . ?
C9 C10 1.369(9) . ?
C10 C11 1.364(9) . ?
C11 C12 1.387(8) . ?
C13 C14 1.385(8) . ?
C13 C18 1.410(8) . ?
C14 C15 1.387(8) . ?
C15 C16 1.383(9) . ?
C16 C17 1.385(9) . ?
C17 C18 1.378(8) . ?
C19 C20 1.400(8) . ?
C19 C24 1.403(8) . ?
C20 C21 1.392(8) . ?
C21 C22 1.368(9) . ?
C22 C23 1.382(9) . ?
C23 C24 1.372(9) . ?
C25 C26 1.403(9) . ?
C25 C30 1.406(9) . ?
C26 C27 1.377(9) . ?
C27 C28 1.380(10) . ?
C28 C29 1.378(11) . ?
C29 C30 1.387(10) . ?
C31 C36 1.379(9) . ?
C31 C32 1.407(8) . ?
C32 C33 1.379(9) . ?
C33 C34 1.387(10) . ?
C34 C35 1.372(10) . ?
C35 C36 1.393(9) . ?
C37 C42 1.368(9) . ?
C37 C38 1.393(10) . ?
C38 C39 1.373(10) . ?
C39 C40 1.372(11) . ?
C40 C41 1.374(11) . ?
C41 C42 1.390(10) . ?
C43 C48 1.372(8) . ?
C43 C44 1.378(8) . ?
C44 C45 1.382(10) . ?
C45 C46 1.363(10) . ?
C46 C47 1.358(10) . ?
C47 C48 1.402(9) . ?
C49 C54 1.378(9) . ?
C49 C50 1.381(8) . ?
C50 C51 1.382(9) . ?
C51 C52 1.378(10) . ?
C52 C53 1.385(9) . ?
C53 C54 1.390(9) . ?
C55 C56 1.370(9) . ?
C55 C60 1.397(9) . ?
C56 C57 1.407(9) . ?
C57 C58 1.361(9) . ?
C58 C59 1.352(9) . ?
C59 C60 1.402(8) . ?
C61 C62 1.379(8) . ?
C61 C66 1.433(8) . ?
C62 C63 1.357(9) . ?
C63 C64 1.354(11) . ?
C64 C65 1.386(11) . ?
C65 C66 1.364(10) . ?
C67 C68 1.380(10) . ?
C67 C72 1.395(9) . ?
C68 C69 1.392(11) . ?
C69 C70 1.378(13) . ?
C70 C71 1.364(12) . ?
C71 C72 1.388(11) . ?
