# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_ANDW66-off
_database_code_depnum_ccdc_archive 'CCDC 1029247'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C47.5 H108 N12 Na2 P4 Te5'
_chemical_formula_moiety         'C47.5 H108 N12 Na2 P4 Te5'
_chemical_formula_weight         1655.33
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   32.355(3)
_cell_length_b                   34.276(3)
_cell_length_c                   25.584(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     28373(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    25734
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13104.00
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.937

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            44221
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_max     0.907
_reflns_Friedel_fraction_full    0.881
#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
ISOR restraints were utilised for atoms C6, C7, C17, C19, C20,
	C23 and C35.
;
_reflns_number_total             11899
_reflns_number_gt                7093
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.0986
_refine_ls_number_restraints     43
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11899
_refine_ls_number_parameters     637
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.0362 0.0249
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.28734(4) 0.03477(3) 0.66309(4) 0.0395(3) Uani 1 16 0 d . . .
Te2 Te 0.27410(4) 0.04548(3) 0.85025(4) 0.0368(3) Uani 1 16 0 d . . .
Te3 Te 0.19448(4) -0.02595(3) 0.65947(5) 0.0385(3) Uani 1 16 0 d . . .
Te4 Te 0.17915(4) -0.01513(3) 0.84344(5) 0.0417(3) Uani 1 16 0 d . . .
Te5 Te 0.23262(4) 0.01213(3) 0.75413(5) 0.0312(3) Uani 1 16 0 d . . .
P1 P 0.31613(13) 0.09276(11) 0.70506(16) 0.0221(10) Uani 1 16 0 d . . .
P2 P 0.30981(13) 0.09802(12) 0.80423(16) 0.0238(10) Uani 1 16 0 d . . .
P3 P 0.17270(13) -0.08490(11) 0.70572(17) 0.0256(10) Uani 1 16 0 d . . .
P4 P 0.16440(13) -0.07854(12) 0.80450(17) 0.0256(11) Uani 1 16 0 d . . .
Na1 Na 0.36267(17) 0.16546(15) 0.7516(3) 0.0268(14) Uani 1 16 0 d . . .
Na2 Na 0.13601(19) -0.15946(16) 0.7617(3) 0.0327(16) Uani 1 16 0 d . . .
N1 N 0.3373(4) 0.1254(3) 0.6722(5) 0.025(3) Uani 1 16 0 d . . .
N2 N 0.3274(4) 0.1341(3) 0.8344(5) 0.025(3) Uani 1 16 0 d . . .
N3 N 0.3434(4) 0.0798(3) 0.7588(5) 0.023(3) Uani 1 16 0 d . . .
N4 N 0.2823(4) 0.1102(3) 0.7501(5) 0.022(3) Uani 1 16 0 d . . .
N5 N 0.1650(4) -0.1236(4) 0.6779(5) 0.034(4) Uani 1 16 0 d . . .
N6 N 0.1502(4) -0.1139(3) 0.8388(5) 0.026(3) Uani 1 16 0 d . . .
N7 N 0.1346(4) -0.0739(3) 0.7494(6) 0.025(3) Uani 1 16 0 d . . .
N8 N 0.2020(4) -0.0905(3) 0.7600(5) 0.020(3) Uani 1 16 0 d . . .
N9 N 0.4374(4) 0.1863(4) 0.7506(6) 0.035(4) Uani 1 16 0 d . . .
N10 N 0.3630(5) 0.2415(3) 0.7481(7) 0.039(4) Uani 1 16 0 d . . .
N11 N 0.1544(5) -0.2313(4) 0.7655(7) 0.052(4) Uani 1 16 0 d . . .
N12 N 0.0674(4) -0.1956(4) 0.7668(6) 0.039(4) Uani 1 16 0 d . . .
C1 C 0.3447(6) 0.1298(4) 0.6158(7) 0.040(5) Uani 1 16 0 d . . .
C2 C 0.3039(7) 0.1281(6) 0.5841(7) 0.065(7) Uani 1 16 0 d . . .
C3 C 0.3744(7) 0.0999(5) 0.5952(8) 0.067(6) Uani 1 16 0 d . . .
C4 C 0.3643(6) 0.1703(5) 0.6079(7) 0.050(5) Uani 1 16 0 d . . .
C5 C 0.3308(6) 0.1454(5) 0.8904(7) 0.042(5) Uani 1 16 0 d . . .
C6 C 0.2936(8) 0.1636(7) 0.9057(13) 0.106(8) Uani 1 16 0 d . . .
C7 C 0.3432(7) 0.1107(7) 0.9259(10) 0.085(7) Uani 1 16 0 d . . .
C8 C 0.3663(7) 0.1734(6) 0.8944(7) 0.058(6) Uani 1 16 0 d . . .
C9 C 0.3796(6) 0.0534(5) 0.7654(8) 0.045(5) Uani 1 16 0 d . . .
C10 C 0.3681(6) 0.0112(5) 0.7713(9) 0.065(7) Uani 1 16 0 d . . .
C11 C 0.4037(6) 0.0667(7) 0.8127(9) 0.075(7) Uani 1 16 0 d . . .
C12 C 0.4071(5) 0.0590(6) 0.7167(8) 0.050(6) Uani 1 16 0 d . . .
C13 C 0.2467(5) 0.1366(4) 0.7438(7) 0.032(5) Uani 1 16 0 d . . .
C14 C 0.2180(5) 0.1331(5) 0.7902(8) 0.048(5) Uani 1 16 0 d . . .
C15 C 0.2228(5) 0.1270(5) 0.6947(7) 0.043(5) Uani 1 16 0 d . . .
C16 C 0.2617(5) 0.1797(4) 0.7390(7) 0.046(5) Uani 1 16 0 d . . .
C17 C 0.1670(6) -0.1384(6) 0.6222(8) 0.046(5) Uani 1 16 0 d . . .
C18 C 0.1344(10) -0.1677(7) 0.6169(9) 0.122(13) Uani 1 16 0 d . . .
C19 C 0.1523(8) -0.1060(7) 0.5827(11) 0.094(8) Uani 1 16 0 d . . .
C20 C 0.2072(8) -0.1539(8) 0.6098(12) 0.110(8) Uani 1 16 0 d . . .
C21 C 0.1442(6) -0.1176(5) 0.8967(7) 0.042(5) Uani 1 16 0 d . . .
C22 C 0.1303(6) -0.1605(5) 0.9047(7) 0.046(5) Uani 1 16 0 d . . .
C23 C 0.1094(6) -0.0901(6) 0.9131(9) 0.064(6) Uani 1 16 0 d . . .
C24 C 0.1826(7) -0.1090(7) 0.9252(7) 0.074(8) Uani 1 16 0 d . . .
C25 C 0.0934(6) -0.0561(5) 0.7427(9) 0.055(6) Uani 1 16 0 d . . .
C26 C 0.0647(6) -0.0703(7) 0.7825(10) 0.075(7) Uani 1 16 0 d . . .
C27 C 0.0750(7) -0.0717(7) 0.6902(10) 0.081(8) Uani 1 16 0 d . . .
C28 C 0.0938(6) -0.0120(5) 0.7390(10) 0.070(7) Uani 1 16 0 d . . .
C29 C 0.2425(5) -0.1083(5) 0.7682(7) 0.032(4) Uani 1 16 0 d . . .
C30 C 0.2377(6) -0.1529(5) 0.7728(8) 0.049(5) Uani 1 16 0 d . . .
C31 C 0.2627(6) -0.0911(6) 0.8180(8) 0.052(5) Uani 1 16 0 d . . .
C32 C 0.2706(5) -0.0982(6) 0.7213(7) 0.045(5) Uani 1 16 0 d . . .
C33 C 0.4612(7) 0.1702(12) 0.7091(12) 0.162(19) Uani 1 16 0 d . . .
C34 C 0.4582(7) 0.1793(10) 0.7965(11) 0.127(13) Uani 1 16 0 d . . .
C35 C 0.4349(9) 0.2283(8) 0.7359(12) 0.108(10) Uani 1 16 0 d . . .
C36 C 0.4065(7) 0.2528(6) 0.7475(12) 0.078(7) Uani 1 16 0 d . . .
C37 C 0.3441(6) 0.2562(6) 0.7008(8) 0.060(6) Uani 1 16 0 d . . .
C38 C 0.3409(6) 0.2583(5) 0.7913(8) 0.055(6) Uani 1 16 0 d . . .
C39 C 0.1807(9) -0.2459(7) 0.7235(10) 0.094(9) Uani 1 16 0 d . . .
C40 C 0.1721(8) -0.2428(6) 0.8147(9) 0.084(8) Uani 1 16 0 d . . .
C41 C 0.1135(8) -0.2507(7) 0.7571(16) 0.104(10) Uani 1 16 0 d . . .
C42 C 0.0790(9) -0.2349(7) 0.7713(15) 0.119(13) Uani 1 16 0 d . . .
C43 C 0.0454(8) -0.1888(8) 0.7188(9) 0.099(10) Uani 1 16 0 d . . .
C44 C 0.0380(7) -0.1868(7) 0.8086(9) 0.078(8) Uani 1 16 0 d . . .
C45 C 0.0 0.0 0.2824(13) 0.074(11) Uani 1 8 0 d . . .
C46 C 0.0185(7) 0.0300(7) 0.2543(13) 0.070(7) Uani 1 16 0 d . . .
C47 C 0.0184(8) 0.0293(8) 0.2031(14) 0.086(8) Uani 1 16 0 d . . .
C48 C 0.0 0.0 0.1774(18) 0.105(15) Uani 1 8 0 d . . .
C49 C 0.0 0.0 0.3441(16) 0.17(2) Uani 1 8 0 d . . .
H2A H 0.28546 0.14912 0.59556 0.0785 Uiso 1 16 0 calc R . .
H2B H 0.29037 0.10284 0.59005 0.0785 Uiso 1 16 0 calc R . .
H2C H 0.30992 0.13111 0.54684 0.0785 Uiso 1 16 0 calc R . .
H3A H 0.36329 0.07372 0.60143 0.0802 Uiso 1 16 0 calc R . .
H3B H 0.40102 0.1026 0.61327 0.0802 Uiso 1 16 0 calc R . .
H3C H 0.37843 0.10386 0.55765 0.0802 Uiso 1 16 0 calc R . .
H4A H 0.39035 0.17178 0.62731 0.0595 Uiso 1 16 0 calc R . .
H4B H 0.34531 0.19046 0.62078 0.0595 Uiso 1 16 0 calc R . .
H4C H 0.36963 0.17458 0.57064 0.0595 Uiso 1 16 0 calc R . .
H6A H 0.27057 0.1453 0.90134 0.1278 Uiso 1 16 0 calc R . .
H6B H 0.28885 0.1867 0.88395 0.1278 Uiso 1 16 0 calc R . .
H6C H 0.2955 0.17144 0.94247 0.1278 Uiso 1 16 0 calc R . .
H7A H 0.3218 0.09047 0.9242 0.1026 Uiso 1 16 0 calc R . .
H7B H 0.34605 0.11976 0.96206 0.1026 Uiso 1 16 0 calc R . .
H7C H 0.36957 0.09985 0.91393 0.1026 Uiso 1 16 0 calc R . .
H8A H 0.36909 0.18235 0.93066 0.0690 Uiso 1 16 0 calc R . .
H8B H 0.36118 0.19593 0.87165 0.0690 Uiso 1 16 0 calc R . .
H8C H 0.39185 0.16039 0.88355 0.0690 Uiso 1 16 0 calc R . .
H10A H 0.35335 0.00239 0.74001 0.0781 Uiso 1 16 0 calc R . .
H10B H 0.35025 0.00798 0.80199 0.0781 Uiso 1 16 0 calc R . .
H10C H 0.39322 -0.00447 0.77587 0.0781 Uiso 1 16 0 calc R . .
H11A H 0.38589 0.06568 0.84369 0.0898 Uiso 1 16 0 calc R . .
H11B H 0.41329 0.09354 0.80737 0.0898 Uiso 1 16 0 calc R . .
H11C H 0.42757 0.04953 0.81788 0.0898 Uiso 1 16 0 calc R . .
H12A H 0.4158 0.08629 0.71425 0.0606 Uiso 1 16 0 calc R . .
H12B H 0.3915 0.05185 0.6853 0.0606 Uiso 1 16 0 calc R . .
H12C H 0.43159 0.04223 0.71958 0.0606 Uiso 1 16 0 calc R . .
H14A H 0.23296 0.1401 0.8222 0.0581 Uiso 1 16 0 calc R . .
H14B H 0.20792 0.10625 0.79299 0.0581 Uiso 1 16 0 calc R . .
H14C H 0.19449 0.15084 0.78562 0.0581 Uiso 1 16 0 calc R . .
H15A H 0.21279 0.10007 0.69652 0.0522 Uiso 1 16 0 calc R . .
H15B H 0.24093 0.12997 0.66425 0.0522 Uiso 1 16 0 calc R . .
H15C H 0.19925 0.14481 0.69143 0.0522 Uiso 1 16 0 calc R . .
H16A H 0.27982 0.18221 0.70843 0.0548 Uiso 1 16 0 calc R . .
H16B H 0.27706 0.18695 0.77056 0.0548 Uiso 1 16 0 calc R . .
H16C H 0.23782 0.19695 0.7349 0.0548 Uiso 1 16 0 calc R . .
H18A H 0.13969 -0.18926 0.64118 0.1467 Uiso 1 16 0 calc R . .
H18B H 0.13415 -0.17768 0.58098 0.1467 Uiso 1 16 0 calc R . .
H18C H 0.10764 -0.15583 0.62493 0.1467 Uiso 1 16 0 calc R . .
H19A H 0.15145 -0.11682 0.54723 0.1127 Uiso 1 16 0 calc R . .
H19B H 0.17171 -0.08398 0.58359 0.1127 Uiso 1 16 0 calc R . .
H19C H 0.1247 -0.09687 0.59255 0.1127 Uiso 1 16 0 calc R . .
H20A H 0.20719 -0.16368 0.57381 0.1318 Uiso 1 16 0 calc R . .
H20B H 0.21372 -0.17534 0.63382 0.1318 Uiso 1 16 0 calc R . .
H20C H 0.22799 -0.13332 0.61338 0.1318 Uiso 1 16 0 calc R . .
H22A H 0.12505 -0.16512 0.94189 0.0549 Uiso 1 16 0 calc R . .
H22B H 0.1521 -0.17807 0.89248 0.0549 Uiso 1 16 0 calc R . .
H22C H 0.10493 -0.16525 0.88474 0.0549 Uiso 1 16 0 calc R . .
H23A H 0.11746 -0.06306 0.90582 0.0771 Uiso 1 16 0 calc R . .
H23B H 0.10406 -0.09309 0.95063 0.0771 Uiso 1 16 0 calc R . .
H23C H 0.08424 -0.09641 0.89349 0.0771 Uiso 1 16 0 calc R . .
H24A H 0.1912 -0.08214 0.91789 0.0890 Uiso 1 16 0 calc R . .
H24B H 0.20434 -0.12705 0.9138 0.0890 Uiso 1 16 0 calc R . .
H24C H 0.17792 -0.11215 0.96277 0.0890 Uiso 1 16 0 calc R . .
H26A H 0.07523 -0.06353 0.81727 0.0901 Uiso 1 16 0 calc R . .
H26B H 0.06206 -0.09868 0.77962 0.0901 Uiso 1 16 0 calc R . .
H26C H 0.03761 -0.05813 0.7773 0.0901 Uiso 1 16 0 calc R . .
H27A H 0.04704 -0.06118 0.68553 0.0974 Uiso 1 16 0 calc R . .
H27B H 0.07381 -0.10022 0.69119 0.0974 Uiso 1 16 0 calc R . .
H27C H 0.09252 -0.06329 0.66109 0.0974 Uiso 1 16 0 calc R . .
H28A H 0.10225 -0.00097 0.77265 0.0839 Uiso 1 16 0 calc R . .
H28B H 0.06605 -0.00271 0.73009 0.0839 Uiso 1 16 0 calc R . .
H28C H 0.11333 -0.00393 0.71182 0.0839 Uiso 1 16 0 calc R . .
H30A H 0.22548 -0.16312 0.74058 0.0583 Uiso 1 16 0 calc R . .
H30B H 0.21969 -0.15903 0.80246 0.0583 Uiso 1 16 0 calc R . .
H30C H 0.2649 -0.16477 0.77829 0.0583 Uiso 1 16 0 calc R . .
H31A H 0.24501 -0.09645 0.84825 0.0626 Uiso 1 16 0 calc R . .
H31B H 0.26597 -0.06284 0.81386 0.0626 Uiso 1 16 0 calc R . .
H31C H 0.28983 -0.10312 0.82336 0.0626 Uiso 1 16 0 calc R . .
H32A H 0.27361 -0.06985 0.71869 0.0539 Uiso 1 16 0 calc R . .
H32B H 0.25816 -0.10832 0.68913 0.0539 Uiso 1 16 0 calc R . .
H32C H 0.29784 -0.11014 0.7264 0.0539 Uiso 1 16 0 calc R . .
H33A H 0.46385 0.14194 0.71418 0.1943 Uiso 1 16 0 calc R . .
H33B H 0.48875 0.18209 0.70898 0.1943 Uiso 1 16 0 calc R . .
H33C H 0.44748 0.17536 0.67572 0.1943 Uiso 1 16 0 calc R . .
H34A H 0.48569 0.19112 0.79475 0.1527 Uiso 1 16 0 calc R . .
H34B H 0.46089 0.15105 0.80164 0.1527 Uiso 1 16 0 calc R . .
H34C H 0.44273 0.19059 0.82573 0.1527 Uiso 1 16 0 calc R . .
H35A H 0.46089 0.24015 0.74884 0.1296 Uiso 1 16 0 calc R . .
H35B H 0.4368 0.22882 0.69725 0.1296 Uiso 1 16 0 calc R . .
H36A H 0.40904 0.27487 0.72275 0.0935 Uiso 1 16 0 calc R . .
H36B H 0.41303 0.26316 0.78263 0.0935 Uiso 1 16 0 calc R . .
H37A H 0.35852 0.24545 0.67032 0.0719 Uiso 1 16 0 calc R . .
H37B H 0.34604 0.28474 0.70019 0.0719 Uiso 1 16 0 calc R . .
H37C H 0.31498 0.24841 0.69974 0.0719 Uiso 1 16 0 calc R . .
H38A H 0.31179 0.25035 0.78957 0.0659 Uiso 1 16 0 calc R . .
H38B H 0.34273 0.28678 0.78952 0.0659 Uiso 1 16 0 calc R . .
H38C H 0.35296 0.24915 0.8242 0.0659 Uiso 1 16 0 calc R . .
H39A H 0.18234 -0.27444 0.72551 0.1123 Uiso 1 16 0 calc R . .
H39B H 0.2085 -0.23483 0.72701 0.1123 Uiso 1 16 0 calc R . .
H39C H 0.169 -0.23831 0.68965 0.1123 Uiso 1 16 0 calc R . .
H40A H 0.20022 -0.23238 0.81746 0.1002 Uiso 1 16 0 calc R . .
H40B H 0.17296 -0.27134 0.81682 0.1002 Uiso 1 16 0 calc R . .
H40C H 0.15518 -0.23252 0.84331 0.1002 Uiso 1 16 0 calc R . .
H41A H 0.11119 -0.25588 0.71913 0.1242 Uiso 1 16 0 calc R . .
H41B H 0.11495 -0.27641 0.77454 0.1242 Uiso 1 16 0 calc R . .
H42A H 0.07596 -0.24121 0.8089 0.1422 Uiso 1 16 0 calc R . .
H42B H 0.05712 -0.24977 0.75302 0.1422 Uiso 1 16 0 calc R . .
H43A H 0.0204 -0.20503 0.71813 0.1194 Uiso 1 16 0 calc R . .
H43B H 0.06306 -0.19563 0.68909 0.1194 Uiso 1 16 0 calc R . .
H43C H 0.03757 -0.16126 0.71657 0.1194 Uiso 1 16 0 calc R . .
H44A H 0.05121 -0.19103 0.8426 0.0939 Uiso 1 16 0 calc R . .
H44B H 0.01385 -0.20389 0.80542 0.0939 Uiso 1 16 0 calc R . .
H44C H 0.02917 -0.1595 0.80585 0.0939 Uiso 1 16 0 calc R . .
H46 H 0.0313 0.05105 0.27224 0.0838 Uiso 0.5 16 0 calc R . .
H47 H 0.03148 0.0497 0.1841 0.1036 Uiso 0.5 16 0 calc R . .
H48 H 0.0 0.0 0.14024 0.1265 Uiso 1 8 0 calc R . .
H49A H 0.01412 -0.02343 0.35688 0.2077 Uiso 0.5 16 0 calc R . .
H49B H -0.02856 0.00017 0.35688 0.2077 Uiso 1 16 0 calc R . .
H49C H 0.01444 0.02326 0.35688 0.2077 Uiso 1 16 0 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 Te5 3.0268(17) yes . .
Te1 P1 2.444(4) yes . .
Te2 Te5 3.0258(17) yes . .
Te2 P2 2.442(4) yes . .
Te3 Te5 3.0152(18) yes . .
Te3 P3 2.445(4) yes . .
Te4 Te5 3.0144(18) yes . .
Te4 P4 2.438(4) yes . .
P1 P2 2.552(6) yes . .
P1 Na1 3.145(7) yes . .
P1 N1 1.557(13) yes . .
P1 N3 1.694(13) yes . .
P1 N4 1.697(13) yes . .
P2 Na1 3.175(7) yes . .
P2 N2 1.564(13) yes . .
P2 N3 1.710(13) yes . .
P2 N4 1.698(13) yes . .
P3 P4 2.551(6) yes . .
P3 Na2 3.161(7) yes . .
P3 N5 1.525(13) yes . .
P3 N7 1.707(13) yes . .
P3 N8 1.692(13) yes . .
P4 Na2 3.120(7) yes . .
P4 N6 1.565(13) yes . .
P4 N7 1.716(14) yes . .
P4 N8 1.716(13) yes . .
Na1 N1 2.585(14) yes . .
Na1 N2 2.637(13) yes . .
Na1 N9 2.521(14) yes . .
Na1 N10 2.607(13) yes . .
Na2 N5 2.644(15) yes . .
Na2 N6 2.558(14) yes . .
Na2 N11 2.536(16) yes . .
Na2 N12 2.544(15) yes . .
N1 C1 1.47(2) yes . .
N2 C5 1.49(2) yes . .
N3 C9 1.49(2) yes . .
N4 C13 1.475(19) yes . .
N5 C17 1.51(2) yes . .
N6 C21 1.50(2) yes . .
N7 C25 1.47(2) yes . .
N8 C29 1.46(2) yes . .
N9 C33 1.42(3) yes . .
N9 C34 1.37(3) yes . .
N9 C35 1.49(3) yes . .
N10 C36 1.46(3) yes . .
N10 C37 1.45(3) yes . .
N10 C38 1.44(2) yes . .
N11 C39 1.46(3) yes . .
N11 C40 1.44(3) yes . .
N11 C41 1.50(3) yes . .
N12 C42 1.40(3) yes . .
N12 C43 1.44(3) yes . .
N12 C44 1.47(3) yes . .
C1 C2 1.55(3) yes . .
C1 C3 1.50(3) yes . .
C1 C4 1.54(2) yes . .
C5 C6 1.41(3) yes . .
C5 C7 1.55(3) yes . .
C5 C8 1.50(3) yes . .
C9 C10 1.50(3) yes . .
C9 C11 1.51(3) yes . .
C9 C12 1.54(3) yes . .
C13 C14 1.51(3) yes . .
C13 C15 1.51(2) yes . .
C13 C16 1.56(2) yes . .
C17 C18 1.46(3) yes . .
C17 C19 1.58(3) yes . .
C17 C20 1.44(3) yes . .
C21 C22 1.55(2) yes . .
C21 C23 1.53(3) yes . .
C21 C24 1.47(3) yes . .
C25 C26 1.46(3) yes . .
C25 C27 1.56(3) yes . .
C25 C28 1.51(2) yes . .
C29 C30 1.54(2) yes . .
C29 C31 1.55(3) yes . .
C29 C32 1.54(2) yes . .
C35 C36 1.28(4) yes . .
C41 C42 1.29(4) yes . .
C45 C46 1.39(3) yes . .
C45 C46 1.39(3) yes . 12_555
C45 C49 1.58(5) yes . .
C46 C47 1.31(5) yes . .
C47 C48 1.34(4) yes . .
C2 H2A 0.980 no . .
C2 H2B 0.980 no . .
C2 H2C 0.980 no . .
C3 H3A 0.980 no . .
C3 H3B 0.980 no . .
C3 H3C 0.980 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.951 no . .
C49 H49A 0.980 no . .
C49 H49A 0.980 no . 12_555
C49 H49B 0.980 no . .
C49 H49B 0.980 no . 12_555
C49 H49C 0.980 no . .
C49 H49C 0.980 no . 12_555
H49A H49B 0.924 no . 12_555
H49A H49C 0.924 no . 12_555
H49B H49C 0.924 no . 12_555

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Te5 Te1 P1 95.36(10) yes . . .
Te5 Te2 P2 95.54(10) yes . . .
Te5 Te3 P3 94.99(11) yes . . .
Te5 Te4 P4 94.53(11) yes . . .
Te1 Te5 Te2 105.61(5) yes . . .
Te1 Te5 Te3 74.47(4) yes . . .
Te1 Te5 Te4 176.80(5) yes . . .
Te2 Te5 Te3 176.24(5) yes . . .
Te2 Te5 Te4 75.85(4) yes . . .
Te3 Te5 Te4 103.87(5) yes . . .
Te1 P1 P2 117.63(18) yes . . .
Te1 P1 Na1 173.3(2) yes . . .
Te1 P1 N1 121.0(5) yes . . .
Te1 P1 N3 110.0(4) yes . . .
Te1 P1 N4 109.8(4) yes . . .
P2 P1 Na1 66.81(18) yes . . .
P2 P1 N1 121.4(5) yes . . .
P2 P1 N3 41.7(4) yes . . .
P2 P1 N4 41.3(4) yes . . .
Na1 P1 N1 54.9(5) yes . . .
Na1 P1 N3 69.6(4) yes . . .
Na1 P1 N4 76.9(4) yes . . .
N1 P1 N3 113.3(6) yes . . .
N1 P1 N4 113.4(6) yes . . .
N3 P1 N4 82.9(6) yes . . .
Te2 P2 P1 117.72(19) yes . . .
Te2 P2 Na1 175.0(2) yes . . .
Te2 P2 N2 121.1(5) yes . . .
Te2 P2 N3 111.1(4) yes . . .
Te2 P2 N4 109.1(4) yes . . .
P1 P2 Na1 65.57(17) yes . . .
P1 P2 N2 121.2(5) yes . . .
P1 P2 N3 41.2(4) yes . . .
P1 P2 N4 41.2(4) yes . . .
Na1 P2 N2 55.9(5) yes . . .
Na1 P2 N3 68.6(4) yes . . .
Na1 P2 N4 76.0(4) yes . . .
N2 P2 N3 113.1(6) yes . . .
N2 P2 N4 113.6(6) yes . . .
N3 P2 N4 82.4(6) yes . . .
Te3 P3 P4 116.05(18) yes . . .
Te3 P3 Na2 174.6(2) yes . . .
Te3 P3 N5 122.7(5) yes . . .
Te3 P3 N7 110.1(4) yes . . .
Te3 P3 N8 109.2(4) yes . . .
P4 P3 Na2 65.20(17) yes . . .
P4 P3 N5 121.3(5) yes . . .
P4 P3 N7 42.0(5) yes . . .
P4 P3 N8 41.9(4) yes . . .
Na2 P3 N5 56.4(5) yes . . .
Na2 P3 N7 67.0(4) yes . . .
Na2 P3 N8 75.3(4) yes . . .
N5 P3 N7 112.3(7) yes . . .
N5 P3 N8 112.1(7) yes . . .
N7 P3 N8 83.9(6) yes . . .
Te4 P4 P3 117.41(19) yes . . .
Te4 P4 Na2 173.4(2) yes . . .
Te4 P4 N6 121.2(5) yes . . .
Te4 P4 N7 111.3(4) yes . . .
Te4 P4 N8 110.2(4) yes . . .
P3 P4 Na2 66.89(18) yes . . .
P3 P4 N6 121.4(5) yes . . .
P3 P4 N7 41.7(4) yes . . .
P3 P4 N8 41.2(4) yes . . .
Na2 P4 N6 54.7(5) yes . . .
Na2 P4 N7 68.2(4) yes . . .
Na2 P4 N8 76.3(4) yes . . .
N6 P4 N7 111.5(6) yes . . .
N6 P4 N8 113.3(6) yes . . .
N7 P4 N8 82.9(6) yes . . .
P1 Na1 P2 47.62(13) yes . . .
P1 Na1 N1 29.5(3) yes . . .
P1 Na1 N2 76.9(3) yes . . .
P1 Na1 N9 132.8(4) yes . . .
P1 Na1 N10 141.4(4) yes . . .
P2 Na1 N1 77.0(3) yes . . .
P2 Na1 N2 29.4(3) yes . . .
P2 Na1 N9 136.7(4) yes . . .
P2 Na1 N10 138.1(4) yes . . .
N1 Na1 N2 106.1(4) yes . . .
N1 Na1 N9 116.6(5) yes . . .
N1 Na1 N10 120.4(5) yes . . .
N2 Na1 N9 122.6(5) yes . . .
N2 Na1 N10 115.9(5) yes . . .
N9 Na1 N10 73.3(5) yes . . .
P3 Na2 P4 47.91(14) yes . . .
P3 Na2 N5 28.7(3) yes . . .
P3 Na2 N6 77.8(3) yes . . .
P3 Na2 N11 135.6(4) yes . . .
P3 Na2 N12 138.1(4) yes . . .
P4 Na2 N5 76.5(3) yes . . .
P4 Na2 N6 30.0(3) yes . . .
P4 Na2 N11 141.3(5) yes . . .
P4 Na2 N12 132.2(4) yes . . .
N5 Na2 N6 106.1(4) yes . . .
N5 Na2 N11 113.5(5) yes . . .
N5 Na2 N12 125.2(5) yes . . .
N6 Na2 N11 121.4(5) yes . . .
N6 Na2 N12 114.5(5) yes . . .
N11 Na2 N12 74.3(5) yes . . .
P1 N1 Na1 95.6(6) yes . . .
P1 N1 C1 132.5(11) yes . . .
Na1 N1 C1 131.6(10) yes . . .
P2 N2 Na1 94.8(6) yes . . .
P2 N2 C5 135.1(11) yes . . .
Na1 N2 C5 129.5(10) yes . . .
P1 N3 P2 97.1(6) yes . . .
P1 N3 C9 131.4(11) yes . . .
P2 N3 C9 130.2(12) yes . . .
P1 N4 P2 97.5(6) yes . . .
P1 N4 C13 130.3(11) yes . . .
P2 N4 C13 130.5(11) yes . . .
P3 N5 Na2 94.8(6) yes . . .
P3 N5 C17 136.4(12) yes . . .
Na2 N5 C17 128.5(10) yes . . .
P4 N6 Na2 95.3(6) yes . . .
P4 N6 C21 131.2(11) yes . . .
Na2 N6 C21 133.3(10) yes . . .
P3 N7 P4 96.4(6) yes . . .
P3 N7 C25 132.0(13) yes . . .
P4 N7 C25 129.9(13) yes . . .
P3 N8 P4 96.9(6) yes . . .
P3 N8 C29 132.0(10) yes . . .
P4 N8 C29 129.8(10) yes . . .
Na1 N9 C33 114.6(14) yes . . .
Na1 N9 C34 114.2(14) yes . . .
Na1 N9 C35 103.0(13) yes . . .
C33 N9 C34 107.6(18) yes . . .
C33 N9 C35 103(2) yes . . .
C34 N9 C35 114(2) yes . . .
Na1 N10 C36 105.6(11) yes . . .
Na1 N10 C37 112.0(11) yes . . .
Na1 N10 C38 111.9(10) yes . . .
C36 N10 C37 107.7(17) yes . . .
C36 N10 C38 112.6(17) yes . . .
C37 N10 C38 107.1(14) yes . . .
Na2 N11 C39 116.2(12) yes . . .
Na2 N11 C40 113.1(12) yes . . .
Na2 N11 C41 102.5(12) yes . . .
C39 N11 C40 108.6(17) yes . . .
C39 N11 C41 105(2) yes . . .
C40 N11 C41 111(2) yes . . .
Na2 N12 C42 103.9(13) yes . . .
Na2 N12 C43 108.1(13) yes . . .
Na2 N12 C44 120.2(12) yes . . .
C42 N12 C43 111(2) yes . . .
C42 N12 C44 108.1(19) yes . . .
C43 N12 C44 105.5(16) yes . . .
N1 C1 C2 111.7(15) yes . . .
N1 C1 C3 112.1(14) yes . . .
N1 C1 C4 106.8(13) yes . . .
C2 C1 C3 109.7(15) yes . . .
C2 C1 C4 108.5(14) yes . . .
C3 C1 C4 107.9(16) yes . . .
N2 C5 C6 108.6(18) yes . . .
N2 C5 C7 112.5(15) yes . . .
N2 C5 C8 106.8(14) yes . . .
C6 C5 C7 113.5(19) yes . . .
C6 C5 C8 110.5(17) yes . . .
C7 C5 C8 104.7(16) yes . . .
N3 C9 C10 113.7(14) yes . . .
N3 C9 C11 108.3(15) yes . . .
N3 C9 C12 106.8(14) yes . . .
C10 C9 C11 109.7(17) yes . . .
C10 C9 C12 110.0(16) yes . . .
C11 C9 C12 108.2(15) yes . . .
N4 C13 C14 110.3(14) yes . . .
N4 C13 C15 110.9(13) yes . . .
N4 C13 C16 110.2(12) yes . . .
C14 C13 C15 108.9(13) yes . . .
C14 C13 C16 109.1(14) yes . . .
C15 C13 C16 107.4(14) yes . . .
N5 C17 C18 106.7(16) yes . . .
N5 C17 C19 110.7(16) yes . . .
N5 C17 C20 111.8(18) yes . . .
C18 C17 C19 102.0(18) yes . . .
C18 C17 C20 112(2) yes . . .
C19 C17 C20 113.1(19) yes . . .
N6 C21 C22 104.4(13) yes . . .
N6 C21 C23 108.4(15) yes . . .
N6 C21 C24 111.2(15) yes . . .
C22 C21 C23 109.6(15) yes . . .
C22 C21 C24 111.7(16) yes . . .
C23 C21 C24 111.3(16) yes . . .
N7 C25 C26 110.9(17) yes . . .
N7 C25 C27 107.7(16) yes . . .
N7 C25 C28 114.4(15) yes . . .
C26 C25 C27 104.1(16) yes . . .
C26 C25 C28 112.4(18) yes . . .
C27 C25 C28 106.7(18) yes . . .
N8 C29 C30 109.4(13) yes . . .
N8 C29 C31 109.8(13) yes . . .
N8 C29 C32 108.9(13) yes . . .
C30 C29 C31 111.0(14) yes . . .
C30 C29 C32 109.9(14) yes . . .
C31 C29 C32 107.9(13) yes . . .
N9 C35 C36 128(3) yes . . .
N10 C36 C35 121(2) yes . . .
N11 C41 C42 123(2) yes . . .
N12 C42 C41 127(3) yes . . .
C46 C45 C46 118(3) yes . . 12_555
C46 C45 C49 121.1(17) yes . . .
C46 C45 C49 121.1(17) yes 12_555 . .
C45 C46 C47 120(2) yes . . .
C46 C47 C48 120(3) yes . . .
C47 C48 C47 121(4) yes . . 12_555
C1 C2 H2A 109.476 no . . .
C1 C2 H2B 109.492 no . . .
C1 C2 H2C 109.480 no . . .
H2A C2 H2B 109.464 no . . .
H2A C2 H2C 109.452 no . . .
H2B C2 H2C 109.462 no . . .
C1 C3 H3A 109.470 no . . .
C1 C3 H3B 109.493 no . . .
C1 C3 H3C 109.473 no . . .
H3A C3 H3B 109.462 no . . .
H3A C3 H3C 109.470 no . . .
H3B C3 H3C 109.459 no . . .
C1 C4 H4A 109.481 no . . .
C1 C4 H4B 109.454 no . . .
C1 C4 H4C 109.486 no . . .
H4A C4 H4B 109.477 no . . .
H4A C4 H4C 109.470 no . . .
H4B C4 H4C 109.459 no . . .
C5 C6 H6A 109.458 no . . .
C5 C6 H6B 109.459 no . . .
C5 C6 H6C 109.460 no . . .
H6A C6 H6B 109.481 no . . .
H6A C6 H6C 109.478 no . . .
H6B C6 H6C 109.490 no . . .
C5 C7 H7A 109.464 no . . .
C5 C7 H7B 109.473 no . . .
C5 C7 H7C 109.472 no . . .
H7A C7 H7B 109.480 no . . .
H7A C7 H7C 109.463 no . . .
H7B C7 H7C 109.475 no . . .
C5 C8 H8A 109.484 no . . .
C5 C8 H8B 109.472 no . . .
C5 C8 H8C 109.491 no . . .
H8A C8 H8B 109.456 no . . .
H8A C8 H8C 109.461 no . . .
H8B C8 H8C 109.463 no . . .
C9 C10 H10A 109.466 no . . .
C9 C10 H10B 109.470 no . . .
C9 C10 H10C 109.477 no . . .
H10A C10 H10B 109.454 no . . .
H10A C10 H10C 109.471 no . . .
H10B C10 H10C 109.490 no . . .
C9 C11 H11A 109.459 no . . .
C9 C11 H11B 109.449 no . . .
C9 C11 H11C 109.471 no . . .
H11A C11 H11B 109.469 no . . .
H11A C11 H11C 109.496 no . . .
H11B C11 H11C 109.484 no . . .
C9 C12 H12A 109.479 no . . .
C9 C12 H12B 109.471 no . . .
C9 C12 H12C 109.472 no . . .
H12A C12 H12B 109.464 no . . .
H12A C12 H12C 109.479 no . . .
H12B C12 H12C 109.462 no . . .
C13 C14 H14A 109.482 no . . .
C13 C14 H14B 109.470 no . . .
C13 C14 H14C 109.472 no . . .
H14A C14 H14B 109.474 no . . .
H14A C14 H14C 109.481 no . . .
H14B C14 H14C 109.448 no . . .
C13 C15 H15A 109.473 no . . .
C13 C15 H15B 109.486 no . . .
C13 C15 H15C 109.483 no . . .
H15A C15 H15B 109.463 no . . .
H15A C15 H15C 109.440 no . . .
H15B C15 H15C 109.482 no . . .
C13 C16 H16A 109.485 no . . .
C13 C16 H16B 109.466 no . . .
C13 C16 H16C 109.478 no . . .
H16A C16 H16B 109.453 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.476 no . . .
C17 C18 H18A 109.457 no . . .
C17 C18 H18B 109.468 no . . .
C17 C18 H18C 109.457 no . . .
H18A C18 H18B 109.499 no . . .
H18A C18 H18C 109.471 no . . .
H18B C18 H18C 109.475 no . . .
C17 C19 H19A 109.476 no . . .
C17 C19 H19B 109.472 no . . .
C17 C19 H19C 109.483 no . . .
H19A C19 H19B 109.468 no . . .
H19A C19 H19C 109.462 no . . .
H19B C19 H19C 109.466 no . . .
C17 C20 H20A 109.475 no . . .
C17 C20 H20B 109.471 no . . .
C17 C20 H20C 109.479 no . . .
H20A C20 H20B 109.493 no . . .
H20A C20 H20C 109.463 no . . .
H20B C20 H20C 109.446 no . . .
C21 C22 H22A 109.465 no . . .
C21 C22 H22B 109.471 no . . .
C21 C22 H22C 109.460 no . . .
H22A C22 H22B 109.470 no . . .
H22A C22 H22C 109.471 no . . .
H22B C22 H22C 109.490 no . . .
C21 C23 H23A 109.469 no . . .
C21 C23 H23B 109.471 no . . .
C21 C23 H23C 109.469 no . . .
H23A C23 H23B 109.470 no . . .
H23A C23 H23C 109.474 no . . .
H23B C23 H23C 109.475 no . . .
C21 C24 H24A 109.463 no . . .
C21 C24 H24B 109.480 no . . .
C21 C24 H24C 109.466 no . . .
H24A C24 H24B 109.478 no . . .
H24A C24 H24C 109.462 no . . .
H24B C24 H24C 109.477 no . . .
C25 C26 H26A 109.471 no . . .
C25 C26 H26B 109.462 no . . .
C25 C26 H26C 109.486 no . . .
H26A C26 H26B 109.464 no . . .
H26A C26 H26C 109.478 no . . .
H26B C26 H26C 109.468 no . . .
C25 C27 H27A 109.465 no . . .
C25 C27 H27B 109.465 no . . .
C25 C27 H27C 109.481 no . . .
H27A C27 H27B 109.464 no . . .
H27A C27 H27C 109.483 no . . .
H27B C27 H27C 109.471 no . . .
C25 C28 H28A 109.461 no . . .
C25 C28 H28B 109.464 no . . .
C25 C28 H28C 109.450 no . . .
H28A C28 H28B 109.510 no . . .
H28A C28 H28C 109.473 no . . .
H28B C28 H28C 109.470 no . . .
C29 C30 H30A 109.449 no . . .
C29 C30 H30B 109.469 no . . .
C29 C30 H30C 109.456 no . . .
H30A C30 H30B 109.495 no . . .
H30A C30 H30C 109.477 no . . .
H30B C30 H30C 109.483 no . . .
C29 C31 H31A 109.468 no . . .
C29 C31 H31B 109.473 no . . .
C29 C31 H31C 109.462 no . . .
H31A C31 H31B 109.491 no . . .
H31A C31 H31C 109.453 no . . .
H31B C31 H31C 109.481 no . . .
C29 C32 H32A 109.460 no . . .
C29 C32 H32B 109.471 no . . .
C29 C32 H32C 109.472 no . . .
H32A C32 H32B 109.464 no . . .
H32A C32 H32C 109.467 no . . .
H32B C32 H32C 109.492 no . . .
N9 C33 H33A 109.472 no . . .
N9 C33 H33B 109.478 no . . .
N9 C33 H33C 109.476 no . . .
H33A C33 H33B 109.470 no . . .
H33A C33 H33C 109.479 no . . .
H33B C33 H33C 109.451 no . . .
N9 C34 H34A 109.470 no . . .
N9 C34 H34B 109.456 no . . .
N9 C34 H34C 109.490 no . . .
H34A C34 H34B 109.460 no . . .
H34A C34 H34C 109.468 no . . .
H34B C34 H34C 109.484 no . . .
N9 C35 H35A 105.372 no . . .
N9 C35 H35B 105.353 no . . .
C36 C35 H35A 105.363 no . . .
C36 C35 H35B 105.363 no . . .
H35A C35 H35B 105.996 no . . .
N10 C36 H36A 106.945 no . . .
N10 C36 H36B 106.938 no . . .
C35 C36 H36A 106.970 no . . .
C35 C36 H36B 106.961 no . . .
H36A C36 H36B 106.742 no . . .
N10 C37 H37A 109.480 no . . .
N10 C37 H37B 109.476 no . . .
N10 C37 H37C 109.470 no . . .
H37A C37 H37B 109.463 no . . .
H37A C37 H37C 109.482 no . . .
H37B C37 H37C 109.456 no . . .
N10 C38 H38A 109.471 no . . .
N10 C38 H38B 109.453 no . . .
N10 C38 H38C 109.474 no . . .
H38A C38 H38B 109.474 no . . .
H38A C38 H38C 109.496 no . . .
H38B C38 H38C 109.460 no . . .
N11 C39 H39A 109.468 no . . .
N11 C39 H39B 109.461 no . . .
N11 C39 H39C 109.460 no . . .
H39A C39 H39B 109.478 no . . .
H39A C39 H39C 109.485 no . . .
H39B C39 H39C 109.475 no . . .
N11 C40 H40A 109.464 no . . .
N11 C40 H40B 109.484 no . . .
N11 C40 H40C 109.474 no . . .
H40A C40 H40B 109.488 no . . .
H40A C40 H40C 109.451 no . . .
H40B C40 H40C 109.466 no . . .
N11 C41 H41A 106.697 no . . .
N11 C41 H41B 106.693 no . . .
C42 C41 H41A 106.700 no . . .
C42 C41 H41B 106.715 no . . .
H41A C41 H41B 106.608 no . . .
N12 C42 H42A 105.439 no . . .
N12 C42 H42B 105.439 no . . .
C41 C42 H42A 105.434 no . . .
C41 C42 H42B 105.442 no . . .
H42A C42 H42B 106.024 no . . .
N12 C43 H43A 109.470 no . . .
N12 C43 H43B 109.466 no . . .
N12 C43 H43C 109.479 no . . .
H43A C43 H43B 109.454 no . . .
H43A C43 H43C 109.463 no . . .
H43B C43 H43C 109.495 no . . .
N12 C44 H44A 109.484 no . . .
N12 C44 H44B 109.472 no . . .
N12 C44 H44C 109.460 no . . .
H44A C44 H44B 109.480 no . . .
H44A C44 H44C 109.470 no . . .
H44B C44 H44C 109.461 no . . .
C45 C46 H46 119.923 no . . .
C47 C46 H46 119.882 no . . .
C46 C47 H47 119.828 no . . .
C48 C47 H47 119.858 no . . .
C47 C48 H48 119.365 no . . .
C47 C48 H48 119.365 no 12_555 . .
C45 C49 H49A 109.488 no . . .
C45 C49 H49A 109.488 no . . 12_555
C45 C49 H49B 109.485 no . . .
C45 C49 H49B 109.485 no . . 12_555
C45 C49 H49C 109.485 no . . .
C45 C49 H49C 109.485 no . . 12_555
H49A C49 H49A 141.024 no . . 12_555
H49A C49 H49B 109.452 no . . .
H49A C49 H49B 56.249 no . . 12_555
H49A C49 H49C 109.452 no . . .
H49A C49 H49C 56.250 no . . 12_555
H49A C49 H49B 56.249 no 12_555 . .
H49A C49 H49B 109.452 no 12_555 . 12_555
H49A C49 H49C 56.250 no 12_555 . .
H49A C49 H49C 109.452 no 12_555 . 12_555
H49B C49 H49B 141.030 no . . 12_555
H49B C49 H49C 109.465 no . . .
H49B C49 H49C 56.237 no . . 12_555
H49B C49 H49C 56.237 no 12_555 . .
H49B C49 H49C 109.465 no 12_555 . 12_555
H49C C49 H49C 141.029 no . . 12_555
C49 H49A H49B 61.882 no . . 12_555
C49 H49A H49C 61.882 no . . 12_555
H49B H49A H49C 120.010 no 12_555 . 12_555
C49 H49B H49A 61.868 no . . 12_555
C49 H49B H49C 61.881 no . . 12_555
H49A H49B H49C 119.995 no 12_555 . 12_555
C49 H49C H49A 61.868 no . . 12_555
C49 H49C H49B 61.882 no . . 12_555
H49A H49C H49B 119.996 no 12_555 . 12_555

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Te5 Te1 P1 P2 18.36(17) no . . . .
Te5 Te1 P1 N1 -161.3(2) no . . . .
Te5 Te1 P1 N3 63.40(19) no . . . .
Te5 Te1 P1 N4 -26.16(19) no . . . .
P1 Te1 Te5 Te2 -26.44(11) no . . . .
P1 Te1 Te5 Te3 157.46(10) no . . . .
Te5 Te2 P2 P1 -16.65(17) no . . . .
Te5 Te2 P2 N2 162.1(2) no . . . .
Te5 Te2 P2 N3 -61.5(2) no . . . .
Te5 Te2 P2 N4 27.53(19) no . . . .
P2 Te2 Te5 Te1 25.84(11) no . . . .
P2 Te2 Te5 Te4 -157.11(11) no . . . .
Te5 Te3 P3 P4 22.33(17) no . . . .
Te5 Te3 P3 N5 -156.8(2) no . . . .
Te5 Te3 P3 N7 67.7(2) no . . . .
Te5 Te3 P3 N8 -22.69(19) no . . . .
P3 Te3 Te5 Te1 143.95(10) no . . . .
P3 Te3 Te5 Te4 -33.21(11) no . . . .
Te5 Te4 P4 P3 -21.87(17) no . . . .
Te5 Te4 P4 N6 158.4(2) no . . . .
Te5 Te4 P4 N7 -67.4(2) no . . . .
Te5 Te4 P4 N8 22.7(2) no . . . .
P4 Te4 Te5 Te2 -143.30(11) no . . . .
P4 Te4 Te5 Te3 32.84(11) no . . . .
Te1 P1 P2 Te2 -1.3(3) no . . . .
Te1 P1 P2 Na1 174.4(2) no . . . .
Te1 P1 P2 N2 179.9(2) no . . . .
Te1 P1 P2 N3 89.6(2) no . . . .
Te1 P1 P2 N4 -89.0(2) no . . . .
Te1 P1 N1 Na1 -173.7(2) no . . . .
Te1 P1 N1 C1 0.3(14) no . . . .
Te1 P1 N3 P2 -109.5(4) no . . . .
Te1 P1 N3 C9 58.3(10) no . . . .
Te1 P1 N4 P2 109.7(4) no . . . .
Te1 P1 N4 C13 -84.7(9) no . . . .
P2 P1 Na1 P2 0.00(10) no . . . .
P2 P1 Na1 N1 -173.9(2) no . . . .
P2 P1 Na1 N2 -2.84(13) no . . . .
P2 P1 Na1 N9 119.8(3) no . . . .
P2 P1 Na1 N10 -118.1(4) no . . . .
Na1 P1 P2 Te2 -175.8(2) no . . . .
Na1 P1 P2 Na1 -0.00(11) no . . . .
Na1 P1 P2 N2 5.5(2) no . . . .
Na1 P1 P2 N3 -84.84(19) no . . . .
Na1 P1 P2 N4 96.53(19) no . . . .
P2 P1 N1 Na1 6.6(6) no . . . .
P2 P1 N1 C1 -179.4(8) no . . . .
N1 P1 P2 Te2 178.4(6) no . . . .
N1 P1 P2 Na1 -5.9(6) no . . . .
N1 P1 P2 N2 -0.4(7) no . . . .
N1 P1 P2 N3 -90.7(6) no . . . .
N1 P1 P2 N4 90.7(6) no . . . .
P2 P1 N3 P2 0.00(14) no . . . .
P2 P1 N3 C9 167.7(14) no . . . .
N3 P1 P2 Te2 -90.9(6) no . . . .
N3 P1 P2 Na1 84.8(6) no . . . .
N3 P1 P2 N2 90.3(6) no . . . .
N3 P1 P2 N3 -0.0(6) no . . . .
N3 P1 P2 N4 -178.6(6) no . . . .
P2 P1 N4 P2 -0.00(14) no . . . .
P2 P1 N4 C13 165.6(13) no . . . .
N4 P1 P2 Te2 87.7(6) no . . . .
N4 P1 P2 Na1 -96.5(6) no . . . .
N4 P1 P2 N2 -91.1(6) no . . . .
N4 P1 P2 N3 178.6(6) no . . . .
N4 P1 P2 N4 -0.0(6) no . . . .
Na1 P1 N1 Na1 0.00(12) no . . . .
Na1 P1 N1 C1 174.0(14) no . . . .
N1 P1 Na1 P2 173.9(6) no . . . .
N1 P1 Na1 N1 -0.0(6) no . . . .
N1 P1 Na1 N2 171.0(6) no . . . .
N1 P1 Na1 N9 -66.4(6) no . . . .
N1 P1 Na1 N10 55.7(7) no . . . .
Na1 P1 N3 P2 77.7(4) no . . . .
Na1 P1 N3 C9 -114.6(10) no . . . .
N3 P1 Na1 P2 -45.0(4) no . . . .
N3 P1 Na1 N1 141.2(5) no . . . .
N3 P1 Na1 N2 -47.8(5) no . . . .
N3 P1 Na1 N9 74.8(5) no . . . .
N3 P1 Na1 N10 -163.1(6) no . . . .
Na1 P1 N4 P2 -69.7(4) no . . . .
Na1 P1 N4 C13 95.9(9) no . . . .
N4 P1 Na1 P2 42.3(4) no . . . .
N4 P1 Na1 N1 -131.6(5) no . . . .
N4 P1 Na1 N2 39.5(4) no . . . .
N4 P1 Na1 N9 162.1(5) no . . . .
N4 P1 Na1 N10 -75.8(6) no . . . .
N1 P1 N3 P2 111.6(7) no . . . .
N1 P1 N3 C9 -80.6(11) no . . . .
N3 P1 N1 Na1 -39.8(7) no . . . .
N3 P1 N1 C1 134.2(11) no . . . .
N1 P1 N4 P2 -111.5(7) no . . . .
N1 P1 N4 C13 54.1(12) no . . . .
N4 P1 N1 Na1 52.6(7) no . . . .
N4 P1 N1 C1 -133.4(11) no . . . .
N3 P1 N4 P2 0.9(6) no . . . .
N3 P1 N4 C13 166.5(10) no . . . .
N4 P1 N3 P2 -0.9(6) no . . . .
N4 P1 N3 C9 166.8(10) no . . . .
Te2 P2 N2 Na1 175.2(2) no . . . .
Te2 P2 N2 C5 4.7(15) no . . . .
Te2 P2 N3 P1 108.5(4) no . . . .
Te2 P2 N3 C9 -59.5(10) no . . . .
Te2 P2 N4 P1 -110.6(4) no . . . .
Te2 P2 N4 C13 83.8(9) no . . . .
P1 P2 Na1 P1 -0.00(10) no . . . .
P1 P2 Na1 N1 3.10(13) no . . . .
P1 P2 Na1 N2 174.4(3) no . . . .
P1 P2 Na1 N9 -112.0(4) no . . . .
P1 P2 Na1 N10 124.5(4) no . . . .
P1 P2 N2 Na1 -6.0(6) no . . . .
P1 P2 N2 C5 -176.6(9) no . . . .
P1 P2 N3 P1 -0.00(13) no . . . .
P1 P2 N3 C9 -168.0(13) no . . . .
P1 P2 N4 P1 -0.00(13) no . . . .
P1 P2 N4 C13 -165.5(13) no . . . .
Na1 P2 N2 Na1 0.00(12) no . . . .
Na1 P2 N2 C5 -170.6(15) no . . . .
N2 P2 Na1 P1 -174.4(6) no . . . .
N2 P2 Na1 N1 -171.3(6) no . . . .
N2 P2 Na1 N2 -0.0(5) no . . . .
N2 P2 Na1 N9 73.7(7) no . . . .
N2 P2 Na1 N10 -49.9(7) no . . . .
Na1 P2 N3 P1 -76.9(4) no . . . .
Na1 P2 N3 C9 115.1(10) no . . . .
N3 P2 Na1 P1 44.8(5) no . . . .
N3 P2 Na1 N1 47.9(5) no . . . .
N3 P2 Na1 N2 -140.8(5) no . . . .
N3 P2 Na1 N9 -67.2(6) no . . . .
N3 P2 Na1 N10 169.3(6) no . . . .
Na1 P2 N4 P1 68.8(4) no . . . .
Na1 P2 N4 C13 -96.7(9) no . . . .
N4 P2 Na1 P1 -42.5(4) no . . . .
N4 P2 Na1 N1 -39.4(4) no . . . .
N4 P2 Na1 N2 131.9(5) no . . . .
N4 P2 Na1 N9 -154.5(5) no . . . .
N4 P2 Na1 N10 82.0(6) no . . . .
N2 P2 N3 P1 -111.5(7) no . . . .
N2 P2 N3 C9 80.5(11) no . . . .
N3 P2 N2 Na1 39.7(7) no . . . .
N3 P2 N2 C5 -130.9(11) no . . . .
N2 P2 N4 P1 111.1(7) no . . . .
N2 P2 N4 C13 -54.5(12) no . . . .
N4 P2 N2 Na1 -52.0(7) no . . . .
N4 P2 N2 C5 137.4(11) no . . . .
N3 P2 N4 P1 -0.9(6) no . . . .
N3 P2 N4 C13 -166.4(10) no . . . .
N4 P2 N3 P1 0.9(6) no . . . .
N4 P2 N3 C9 -167.1(10) no . . . .
Te3 P3 P4 Te4 -0.3(3) no . . . .
Te3 P3 P4 Na2 174.2(2) no . . . .
Te3 P3 P4 N6 179.4(2) no . . . .
Te3 P3 P4 N7 91.6(2) no . . . .
Te3 P3 P4 N8 -90.3(2) no . . . .
Te3 P3 N5 Na2 -173.6(2) no . . . .
Te3 P3 N5 C17 -0.1(16) no . . . .
Te3 P3 N7 P4 -107.0(4) no . . . .
Te3 P3 N7 C25 58.3(11) no . . . .
Te3 P3 N8 P4 107.9(4) no . . . .
Te3 P3 N8 C29 -84.7(10) no . . . .
P4 P3 Na2 P4 -0.00(10) no . . . .
P4 P3 Na2 N5 -173.2(3) no . . . .
P4 P3 Na2 N6 -2.79(13) no . . . .
P4 P3 Na2 N11 -125.6(4) no . . . .
P4 P3 Na2 N12 110.4(4) no . . . .
Na2 P3 P4 Te4 -174.5(2) no . . . .
Na2 P3 P4 Na2 0.00(12) no . . . .
Na2 P3 P4 N6 5.2(2) no . . . .
Na2 P3 P4 N7 -82.60(19) no . . . .
Na2 P3 P4 N8 95.6(2) no . . . .
P4 P3 N5 Na2 7.3(7) no . . . .
P4 P3 N5 C17 -179.3(10) no . . . .
N5 P3 P4 Te4 178.8(6) no . . . .
N5 P3 P4 Na2 -6.7(6) no . . . .
N5 P3 P4 N6 -1.4(7) no . . . .
N5 P3 P4 N7 -89.3(7) no . . . .
N5 P3 P4 N8 88.9(7) no . . . .
P4 P3 N7 P4 0.00(14) no . . . .
P4 P3 N7 C25 165.4(14) no . . . .
N7 P3 P4 Te4 -91.9(6) no . . . .
N7 P3 P4 Na2 82.6(6) no . . . .
N7 P3 P4 N6 87.8(6) no . . . .
N7 P3 P4 N7 0.0(6) no . . . .
N7 P3 P4 N8 178.2(6) no . . . .
P4 P3 N8 P4 0.00(14) no . . . .
P4 P3 N8 C29 167.4(13) no . . . .
N8 P3 P4 Te4 89.9(6) no . . . .
N8 P3 P4 Na2 -95.6(6) no . . . .
N8 P3 P4 N6 -90.3(6) no . . . .
N8 P3 P4 N7 -178.2(6) no . . . .
N8 P3 P4 N8 0.0(6) no . . . .
Na2 P3 N5 Na2 0.00(13) no . . . .
Na2 P3 N5 C17 173.5(16) no . . . .
N5 P3 Na2 P4 173.2(7) no . . . .
N5 P3 Na2 N5 -0.0(6) no . . . .
N5 P3 Na2 N6 170.4(7) no . . . .
N5 P3 Na2 N11 47.6(7) no . . . .
N5 P3 Na2 N12 -76.4(7) no . . . .
Na2 P3 N7 P4 77.9(5) no . . . .
Na2 P3 N7 C25 -116.8(10) no . . . .
N7 P3 Na2 P4 -46.1(5) no . . . .
N7 P3 Na2 N5 140.8(5) no . . . .
N7 P3 Na2 N6 -48.9(5) no . . . .
N7 P3 Na2 N11 -171.6(6) no . . . .
N7 P3 Na2 N12 64.4(6) no . . . .
Na2 P3 N8 P4 -69.1(4) no . . . .
Na2 P3 N8 C29 98.4(10) no . . . .
N8 P3 Na2 P4 43.4(4) no . . . .
N8 P3 Na2 N5 -129.8(5) no . . . .
N8 P3 Na2 N6 40.6(4) no . . . .
N8 P3 Na2 N11 -82.2(5) no . . . .
N8 P3 Na2 N12 153.8(5) no . . . .
N5 P3 N7 P4 112.6(7) no . . . .
N5 P3 N7 C25 -82.1(11) no . . . .
N7 P3 N5 Na2 -39.0(7) no . . . .
N7 P3 N5 C17 134.5(12) no . . . .
N5 P3 N8 P4 -112.8(7) no . . . .
N5 P3 N8 C29 54.6(12) no . . . .
N8 P3 N5 Na2 53.4(7) no . . . .
N8 P3 N5 C17 -133.2(12) no . . . .
N7 P3 N8 P4 -1.2(6) no . . . .
N7 P3 N8 C29 166.2(10) no . . . .
N8 P3 N7 P4 1.2(6) no . . . .
N8 P3 N7 C25 166.6(10) no . . . .
Te4 P4 N6 Na2 173.9(2) no . . . .
Te4 P4 N6 C21 -1.9(13) no . . . .
Te4 P4 N7 P3 107.7(4) no . . . .
Te4 P4 N7 C25 -58.1(10) no . . . .
Te4 P4 N8 P3 -108.9(4) no . . . .
Te4 P4 N8 C29 83.3(9) no . . . .
P3 P4 Na2 P3 -0.00(10) no . . . .
P3 P4 Na2 N5 3.37(13) no . . . .
P3 P4 Na2 N6 174.5(3) no . . . .
P3 P4 Na2 N11 114.3(4) no . . . .
P3 P4 Na2 N12 -122.3(4) no . . . .
P3 P4 N6 Na2 -5.9(6) no . . . .
P3 P4 N6 C21 178.3(8) no . . . .
P3 P4 N7 P3 -0.00(13) no . . . .
P3 P4 N7 C25 -165.8(13) no . . . .
P3 P4 N8 P3 0.00(13) no . . . .
P3 P4 N8 C29 -167.8(13) no . . . .
Na2 P4 N6 Na2 -0.00(14) no . . . .
Na2 P4 N6 C21 -175.8(13) no . . . .
N6 P4 Na2 P3 -174.5(6) no . . . .
N6 P4 Na2 N5 -171.2(6) no . . . .
N6 P4 Na2 N6 0.0(5) no . . . .
N6 P4 Na2 N11 -60.2(7) no . . . .
N6 P4 Na2 N12 63.2(6) no . . . .
Na2 P4 N7 P3 -79.3(4) no . . . .
Na2 P4 N7 C25 114.9(10) no . . . .
N7 P4 Na2 P3 45.3(5) no . . . .
N7 P4 Na2 N5 48.6(5) no . . . .
N7 P4 Na2 N6 -140.2(5) no . . . .
N7 P4 Na2 N11 159.6(6) no . . . .
N7 P4 Na2 N12 -77.0(6) no . . . .
Na2 P4 N8 P3 70.4(4) no . . . .
Na2 P4 N8 C29 -97.4(9) no . . . .
N8 P4 Na2 P3 -42.4(4) no . . . .
N8 P4 Na2 N5 -39.1(4) no . . . .
N8 P4 Na2 N6 132.1(5) no . . . .
N8 P4 Na2 N11 71.9(6) no . . . .
N8 P4 Na2 N12 -164.7(5) no . . . .
N6 P4 N7 P3 -113.5(7) no . . . .
N6 P4 N7 C25 80.7(11) no . . . .
N7 P4 N6 Na2 39.7(7) no . . . .
N7 P4 N6 C21 -136.1(10) no . . . .
N6 P4 N8 P3 111.7(7) no . . . .
N6 P4 N8 C29 -56.2(11) no . . . .
N8 P4 N6 Na2 -51.7(7) no . . . .
N8 P4 N6 C21 132.5(10) no . . . .
N7 P4 N8 P3 1.2(6) no . . . .
N7 P4 N8 C29 -166.6(10) no . . . .
N8 P4 N7 P3 -1.2(5) no . . . .
N8 P4 N7 C25 -167.0(10) no . . . .
P1 Na1 N1 P1 -0.00(15) no . . . .
P1 Na1 N1 C1 -174.1(14) no . . . .
P1 Na1 N2 P2 4.3(4) no . . . .
P1 Na1 N2 C5 175.7(9) no . . . .
P1 Na1 N9 C33 22.9(11) no . . . .
P1 Na1 N9 C34 -102.0(9) no . . . .
P1 Na1 N9 C35 133.4(6) no . . . .
P1 Na1 N10 C36 -139.4(6) no . . . .
P1 Na1 N10 C37 -22.4(13) no . . . .
P1 Na1 N10 C38 97.8(10) no . . . .
P2 Na1 N1 P1 -4.7(4) no . . . .
P2 Na1 N1 C1 -178.7(9) no . . . .
P2 Na1 N2 P2 0.00(15) no . . . .
P2 Na1 N2 C5 171.4(13) no . . . .
P2 Na1 N9 C33 92.0(10) no . . . .
P2 Na1 N9 C34 -32.9(11) no . . . .
P2 Na1 N9 C35 -157.5(5) no . . . .
P2 Na1 N10 C36 143.4(6) no . . . .
P2 Na1 N10 C37 -99.5(9) no . . . .
P2 Na1 N10 C38 20.6(12) no . . . .
N1 Na1 N2 P2 8.9(6) no . . . .
N1 Na1 N2 C5 -179.7(8) no . . . .
N2 Na1 N1 P1 -9.1(6) no . . . .
N2 Na1 N1 C1 176.8(9) no . . . .
N1 Na1 N9 C33 -7.4(10) no . . . .
N1 Na1 N9 C34 -132.3(8) no . . . .
N1 Na1 N9 C35 103.1(8) no . . . .
N9 Na1 N1 P1 131.3(6) no . . . .
N9 Na1 N1 C1 -42.7(11) no . . . .
N1 Na1 N10 C36 -111.3(8) no . . . .
N1 Na1 N10 C37 5.8(11) no . . . .
N1 Na1 N10 C38 125.9(8) no . . . .
N10 Na1 N1 P1 -143.2(6) no . . . .
N10 Na1 N1 C1 42.7(11) no . . . .
N2 Na1 N9 C33 126.0(8) no . . . .
N2 Na1 N9 C34 1.1(10) no . . . .
N2 Na1 N9 C35 -123.5(7) no . . . .
N9 Na1 N2 P2 -128.6(6) no . . . .
N9 Na1 N2 C5 42.8(11) no . . . .
N2 Na1 N10 C36 118.8(8) no . . . .
N2 Na1 N10 C37 -124.2(8) no . . . .
N2 Na1 N10 C38 -4.0(10) no . . . .
N10 Na1 N2 P2 145.4(6) no . . . .
N10 Na1 N2 C5 -43.2(10) no . . . .
N9 Na1 N10 C36 0.1(8) no . . . .
N9 Na1 N10 C37 117.1(9) no . . . .
N9 Na1 N10 C38 -122.7(9) no . . . .
N10 Na1 N9 C33 -123.6(9) no . . . .
N10 Na1 N9 C34 111.6(9) no . . . .
N10 Na1 N9 C35 -13.0(7) no . . . .
P3 Na2 N5 P3 -0.00(16) no . . . .
P3 Na2 N5 C17 -174.3(14) no . . . .
P3 Na2 N6 P4 4.2(4) no . . . .
P3 Na2 N6 C21 179.8(10) no . . . .
P3 Na2 N11 C39 -19.7(13) no . . . .
P3 Na2 N11 C40 107.0(9) no . . . .
P3 Na2 N11 C41 -133.5(6) no . . . .
P3 Na2 N12 C42 145.7(5) no . . . .
P3 Na2 N12 C43 27.7(11) no . . . .
P3 Na2 N12 C44 -93.4(9) no . . . .
P4 Na2 N5 P3 -5.2(5) no . . . .
P4 Na2 N5 C17 -179.5(10) no . . . .
P4 Na2 N6 P4 0.00(15) no . . . .
P4 Na2 N6 C21 175.6(14) no . . . .
P4 Na2 N11 C39 -94.8(11) no . . . .
P4 Na2 N11 C40 31.9(14) no . . . .
P4 Na2 N11 C41 151.4(5) no . . . .
P4 Na2 N12 C42 -144.4(5) no . . . .
P4 Na2 N12 C43 97.6(8) no . . . .
P4 Na2 N12 C44 -23.5(12) no . . . .
N5 Na2 N6 P4 8.9(7) no . . . .
N5 Na2 N6 C21 -175.4(9) no . . . .
N6 Na2 N5 P3 -9.8(7) no . . . .
N6 Na2 N5 C17 175.9(8) no . . . .
N5 Na2 N11 C39 3.1(11) no . . . .
N5 Na2 N11 C40 129.8(9) no . . . .
N5 Na2 N11 C41 -110.7(8) no . . . .
N11 Na2 N5 P3 -145.7(6) no . . . .
N11 Na2 N5 C17 40.1(11) no . . . .
N5 Na2 N12 C42 110.8(8) no . . . .
N5 Na2 N12 C43 -7.2(10) no . . . .
N5 Na2 N12 C44 -128.3(8) no . . . .
N12 Na2 N5 P3 127.4(6) no . . . .
N12 Na2 N5 C17 -46.9(11) no . . . .
N6 Na2 N11 C39 -125.3(9) no . . . .
N6 Na2 N11 C40 1.4(12) no . . . .
N6 Na2 N11 C41 120.9(8) no . . . .
N11 Na2 N6 P4 140.6(6) no . . . .
N11 Na2 N6 C21 -43.8(12) no . . . .
N6 Na2 N12 C42 -115.1(7) no . . . .
N6 Na2 N12 C43 126.9(7) no . . . .
N6 Na2 N12 C44 5.8(11) no . . . .
N12 Na2 N6 P4 -133.4(6) no . . . .
N12 Na2 N6 C21 42.2(11) no . . . .
N11 Na2 N12 C42 2.8(7) no . . . .
N11 Na2 N12 C43 -115.2(9) no . . . .
N11 Na2 N12 C44 123.7(10) no . . . .
N12 Na2 N11 C39 125.2(10) no . . . .
N12 Na2 N11 C40 -108.1(10) no . . . .
N12 Na2 N11 C41 11.4(8) no . . . .
P1 N1 C1 C2 57.1(18) no . . . .
P1 N1 C1 C3 -66.5(19) no . . . .
P1 N1 C1 C4 175.6(10) no . . . .
Na1 N1 C1 C2 -130.9(10) no . . . .
Na1 N1 C1 C3 105.5(12) no . . . .
Na1 N1 C1 C4 -12.4(19) no . . . .
P2 N2 C5 C6 -85.7(17) no . . . .
P2 N2 C5 C7 41(2) no . . . .
P2 N2 C5 C8 155.1(11) no . . . .
Na1 N2 C5 C6 106.5(13) no . . . .
Na1 N2 C5 C7 -127.0(11) no . . . .
Na1 N2 C5 C8 -12.7(18) no . . . .
P1 N3 C9 C10 -85.0(17) no . . . .
P1 N3 C9 C11 152.8(9) no . . . .
P1 N3 C9 C12 36.5(18) no . . . .
P2 N3 C9 C10 79.0(17) no . . . .
P2 N3 C9 C11 -43.2(18) no . . . .
P2 N3 C9 C12 -159.5(9) no . . . .
P1 N4 C13 C14 161.2(9) no . . . .
P1 N4 C13 C15 40.4(16) no . . . .
P1 N4 C13 C16 -78.3(15) no . . . .
P2 N4 C13 C14 -37.8(16) no . . . .
P2 N4 C13 C15 -158.5(9) no . . . .
P2 N4 C13 C16 82.7(15) no . . . .
P3 N5 C17 C18 -146.4(13) no . . . .
P3 N5 C17 C19 -36(2) no . . . .
P3 N5 C17 C20 90.7(19) no . . . .
Na2 N5 C17 C18 25.3(18) no . . . .
Na2 N5 C17 C19 135.4(10) no . . . .
Na2 N5 C17 C20 -97.6(14) no . . . .
P4 N6 C21 C22 -179.4(9) no . . . .
P4 N6 C21 C23 63.8(18) no . . . .
P4 N6 C21 C24 -58.9(18) no . . . .
Na2 N6 C21 C22 6.4(18) no . . . .
Na2 N6 C21 C23 -110.4(12) no . . . .
Na2 N6 C21 C24 126.9(11) no . . . .
P3 N7 C25 C26 150.5(11) no . . . .
P3 N7 C25 C27 37.2(18) no . . . .
P3 N7 C25 C28 -81.2(19) no . . . .
P4 N7 C25 C26 -48.7(18) no . . . .
P4 N7 C25 C27 -161.9(9) no . . . .
P4 N7 C25 C28 79.7(19) no . . . .
P3 N8 C29 C30 -81.4(15) no . . . .
P3 N8 C29 C31 156.5(9) no . . . .
P3 N8 C29 C32 38.6(17) no . . . .
P4 N8 C29 C30 82.2(14) no . . . .
P4 N8 C29 C31 -39.8(16) no . . . .
P4 N8 C29 C32 -157.7(8) no . . . .
Na1 N9 C35 C36 33(3) no . . . .
C33 N9 C35 C36 153(3) no . . . .
C34 N9 C35 C36 -91(3) no . . . .
Na1 N10 C36 C35 17(3) no . . . .
C37 N10 C36 C35 -103(2) no . . . .
C38 N10 C36 C35 140(2) no . . . .
Na2 N11 C41 C42 -30(3) no . . . .
C39 N11 C41 C42 -151(3) no . . . .
C40 N11 C41 C42 91(3) no . . . .
Na2 N12 C42 C41 -23(4) no . . . .
C43 N12 C42 C41 93(3) no . . . .
C44 N12 C42 C41 -152(3) no . . . .
N9 C35 C36 N10 -38(5) no . . . .
N11 C41 C42 N12 41(6) no . . . .
C46 C45 C46 C47 -0(2) no . . 12_555 12_555
C46 C45 C46 C47 -0(2) no 12_555 . . .
C49 C45 C46 C47 179.5(11) no . . . .
C49 C45 C46 C47 179.5(11) no . . 12_555 12_555
C45 C46 C47 C48 1(3) no . . . .
C46 C47 C48 C47 -0(3) no . . . 12_555

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 C2 3.345(19) no . .
P1 C3 3.39(2) no . .
P1 C12 3.178(18) no . .
P1 C15 3.250(18) no . .
P1 C16 3.567(16) no . .
P2 C6 3.47(3) no . .
P2 C7 3.32(3) no . .
P2 C11 3.23(2) no . .
P2 C14 3.225(18) no . .
P3 C19 3.30(3) no . .
P3 C20 3.59(3) no . .
P3 C27 3.22(2) no . .
P3 C30 3.577(18) no . .
P3 C32 3.225(17) no . .
P4 C23 3.32(2) no . .
P4 C24 3.31(2) no . .
P4 C26 3.29(2) no . .
P4 C30 3.574(18) no . .
P4 C31 3.227(19) no . .
Na1 C16 3.317(18) no . .
Na2 C30 3.31(2) no . .
N1 C12 3.40(2) no . .
N1 C13 3.48(2) no . .
N1 C16 3.52(2) no . .
N2 C11 3.43(3) no . .
N2 C13 3.49(2) no . .
N2 C16 3.59(2) no . .
N5 C27 3.43(3) no . .
N5 C29 3.45(2) no . .
N5 C30 3.53(2) no . .
N6 C26 3.46(2) no . .
N6 C29 3.50(2) no . .
N6 C30 3.56(2) no . .
C3 C12 3.57(3) no . .
C33 C36 3.48(4) no . .
C34 C36 3.27(4) no . .
C35 C37 3.22(4) no . .
C35 C38 3.51(4) no . .
C39 C42 3.53(4) no . .
C40 C42 3.22(4) no . .
C41 C43 3.21(4) no . .
C41 C44 3.54(4) no . .
C45 C47 2.34(4) no . 12_555
C45 C48 2.69(6) no . .
C46 C47 2.70(4) no . 12_555
Te1 H2B 2.9908 no . .
Te1 H3A 3.2108 no . .
Te1 H10A 3.1090 no . .
Te1 H12B 3.4674 no . .
Te1 H15A 3.3999 no . .
Te1 H15B 3.5921 no . .
Te2 H7A 2.8878 no . .
Te2 H10B 3.0409 no . .
Te2 H14A 3.5784 no . .
Te2 H14B 3.3271 no . .
Te3 H19B 2.8754 no . .
Te3 H27C 3.5387 no . .
Te3 H28C 3.0426 no . .
Te3 H32A 3.3338 no . .
Te3 H32B 3.5766 no . .
Te4 H23A 3.0381 no . .
Te4 H24A 3.0092 no . .
Te4 H28A 3.1155 no . .
Te4 H31A 3.5107 no . .
Te4 H31B 3.3373 no . .
Te5 H14B 3.4691 no . .
Te5 H15A 3.4161 no . .
Te5 H31B 3.1785 no . .
Te5 H32A 3.2368 no . .
P1 H2A 3.5447 no . .
P1 H2B 3.0776 no . .
P1 H3A 3.1278 no . .
P1 H10A 3.4416 no . .
P1 H12A 3.2410 no . .
P1 H12B 2.8581 no . .
P1 H15A 3.3601 no . .
P1 H15B 2.9388 no . .
P1 H16A 3.2845 no . .
P2 H6A 3.2266 no . .
P2 H7A 3.1045 no . .
P2 H7C 3.4087 no . .
P2 H10B 3.3526 no . .
P2 H11A 2.8822 no . .
P2 H11B 3.3526 no . .
P2 H14A 2.9111 no . .
P2 H14B 3.3212 no . .
P2 H16B 3.3401 no . .
P3 H19B 3.1249 no . .
P3 H19C 3.3111 no . .
P3 H20C 3.3964 no . .
P3 H27B 3.2636 no . .
P3 H27C 2.9296 no . .
P3 H28C 3.3789 no . .
P3 H30A 3.3015 no . .
P3 H32A 3.3221 no . .
P3 H32B 2.9103 no . .
P4 H23A 3.0508 no . .
P4 H23C 3.5050 no . .
P4 H24A 3.0303 no . .
P4 H24B 3.5006 no . .
P4 H26A 2.9488 no . .
P4 H26B 3.4418 no . .
P4 H28A 3.4317 no . .
P4 H30B 3.2885 no . .
P4 H31A 2.9038 no . .
P4 H31B 3.3387 no . .
Na1 H4A 3.3099 no . .
Na1 H4B 3.4995 no . .
Na1 H8B 3.2452 no . .
Na1 H8C 3.5104 no . .
Na1 H11B 3.2859 no . .
Na1 H12A 3.3512 no . .
Na1 H16A 2.9552 no . .
Na1 H16B 2.9071 no . .
Na1 H33A 3.5046 no . .
Na1 H33C 3.3780 no . .
Na1 H34B 3.4618 no . .
Na1 H34C 3.3244 no . .
Na1 H35B 3.5214 no . .
Na1 H37A 3.4433 no . .
Na1 H37C 3.4961 no . .
Na1 H38A 3.4816 no . .
Na1 H38C 3.4322 no . .
Na2 H18A 3.2508 no . .
Na2 H22B 3.4452 no . .
Na2 H22C 3.3100 no . .
Na2 H26B 3.2054 no . .
Na2 H27B 3.3807 no . .
Na2 H30A 2.9476 no . .
Na2 H30B 2.9012 no . .
Na2 H39C 3.4414 no . .
Na2 H40A 3.5492 no . .
Na2 H40C 3.3186 no . .
Na2 H41A 3.5713 no . .
Na2 H43B 3.2497 no . .
Na2 H43C 3.3886 no . .
N1 H2A 2.7073 no . .
N1 H2B 2.7068 no . .
N1 H2C 3.3345 no . .
N1 H3A 2.6683 no . .
N1 H3B 2.6702 no . .
N1 H3C 3.3023 no . .
N1 H4A 2.6066 no . .
N1 H4B 2.6036 no . .
N1 H4C 3.2702 no . .
N1 H12A 3.0648 no . .
N1 H12B 3.0872 no . .
N1 H15B 3.1300 no . .
N1 H16A 2.8492 no . .
N2 H6A 2.5418 no . .
N2 H6B 2.5334 no . .
N2 H6C 3.2170 no . .
N2 H7A 2.7459 no . .
N2 H7B 3.3568 no . .
N2 H7C 2.7154 no . .
N2 H8A 3.2593 no . .
N2 H8B 2.5691 no . .
N2 H8C 2.5968 no . .
N2 H11A 3.0215 no . .
N2 H11B 3.1827 no . .
N2 H14A 3.0785 no . .
N2 H16B 2.9342 no . .
N3 H10A 2.7156 no . .
N3 H10B 2.7070 no . .
N3 H10C 3.3358 no . .
N3 H11A 2.6142 no . .
N3 H11B 2.6214 no . .
N3 H11C 3.2815 no . .
N3 H12A 2.6137 no . .
N3 H12B 2.6220 no . .
N3 H12C 3.2865 no . .
N4 H14A 2.6474 no . .
N4 H14B 2.6494 no . .
N4 H14C 3.2935 no . .
N4 H15A 2.6570 no . .
N4 H15B 2.6602 no . .
N4 H15C 3.2995 no . .
N4 H16A 2.6906 no . .
N4 H16B 2.6888 no . .
N4 H16C 3.3275 no . .
N5 H18A 2.5732 no . .
N5 H18B 3.2533 no . .
N5 H18C 2.5499 no . .
N5 H19A 3.3798 no . .
N5 H19B 2.7772 no . .
N5 H19C 2.7031 no . .
N5 H20A 3.2934 no . .
N5 H20B 2.6279 no . .
N5 H20C 2.6442 no . .
N5 H27B 3.0757 no . .
N5 H27C 3.1549 no . .
N5 H30A 2.8702 no . .
N5 H32B 3.0730 no . .
N6 H22A 3.2715 no . .
N6 H22B 2.5942 no . .
N6 H22C 2.5746 no . .
N6 H23A 2.6640 no . .
N6 H23B 3.3049 no . .
N6 H23C 2.6216 no . .
N6 H24A 2.6523 no . .
N6 H24B 2.6364 no . .
N6 H24C 3.2961 no . .
N6 H26A 3.0280 no . .
N6 H26B 3.2712 no . .
N6 H30B 2.8830 no . .
N6 H31A 3.1339 no . .
N7 H26A 2.6130 no . .
N7 H26B 2.6116 no . .
N7 H26C 3.2623 no . .
N7 H27A 3.2983 no . .
N7 H27B 2.6254 no . .
N7 H27C 2.6621 no . .
N7 H28A 2.7750 no . .
N7 H28B 3.3341 no . .
N7 H28C 2.6744 no . .
N8 H30A 2.6491 no . .
N8 H30B 2.6503 no . .
N8 H30C 3.2924 no . .
N8 H31A 2.6602 no . .
N8 H31B 2.6614 no . .
N8 H31C 3.3001 no . .
N8 H32A 2.6431 no . .
N8 H32B 2.6384 no . .
N8 H32C 3.2874 no . .
N9 H4A 3.5370 no . .
N9 H11B 3.5824 no . .
N9 H36A 3.2493 no . .
N9 H36B 2.8684 no . .
N10 H8B 3.5250 no . .
N10 H16A 3.5220 no . .
N10 H16B 3.3993 no . .
N10 H35A 3.1676 no . .
N10 H35B 2.7543 no . .
N11 H18A 3.5248 no . .
N11 H30A 3.3405 no . .
N11 H30B 3.3904 no . .
N11 H42A 2.7913 no . .
N11 H42B 3.2268 no . .
N12 H22C 3.4154 no . .
N12 H26B 3.3432 no . .
N12 H41A 2.7850 no . .
N12 H41B 3.1738 no . .
C1 H12B 3.5498 no . .
C1 H15B 3.5793 no . .
C2 H3A 2.7133 no . .
C2 H3B 3.3465 no . .
C2 H3C 2.6399 no . .
C2 H4A 3.3609 no . .
C2 H4B 2.6928 no . .
C2 H4C 2.6815 no . .
C2 H15B 2.8896 no . .
C3 H2A 3.3367 no . .
C3 H2B 2.7252 no . .
C3 H2C 2.6524 no . .
C3 H4A 2.6469 no . .
C3 H4B 3.3087 no . .
C3 H4C 2.6403 no . .
C3 H12A 3.3582 no . .
C3 H12B 2.8855 no . .
C4 H2A 2.6707 no . .
C4 H2B 3.3586 no . .
C4 H2C 2.7097 no . .
C4 H3A 3.3160 no . .
C4 H3B 2.6121 no . .
C4 H3C 2.6562 no . .
C4 H33C 3.2072 no . .
C4 H37A 3.0351 no . .
C5 H11A 3.4750 no . .
C6 H7A 2.7093 no . .
C6 H7B 2.6866 no . .
C6 H7C 3.2960 no . .
C6 H8A 2.6056 no . .
C6 H8B 2.6022 no . .
C6 H8C 3.2316 no . .
C6 H14A 3.0102 no . .
C6 H16B 3.5894 no . .
C7 H6A 2.7063 no . .
C7 H6B 3.3217 no . .
C7 H6C 2.6263 no . .
C7 H8A 2.5984 no . .
C7 H8B 3.2871 no . .
C7 H8C 2.5606 no . .
C7 H11A 2.9519 no . .
C8 H6A 3.2493 no . .
C8 H6B 2.5611 no . .
C8 H6C 2.6009 no . .
C8 H7A 3.2778 no . .
C8 H7B 2.6098 no . .
C8 H7C 2.5738 no . .
C8 H34C 3.0898 no . .
C8 H38C 3.1853 no . .
C10 H11A 2.6927 no . .
C10 H11B 3.3108 no . .
C10 H11C 2.6171 no . .
C10 H12A 3.3388 no . .
C10 H12B 2.7137 no . .
C10 H12C 2.6659 no . .
C11 H7C 3.0350 no . .
C11 H10A 3.3134 no . .
C11 H10B 2.6683 no . .
C11 H10C 2.6378 no . .
C11 H12A 2.6370 no . .
C11 H12B 3.3238 no . .
C11 H12C 2.6832 no . .
C11 H34B 3.4439 no . .
C12 H3A 3.3112 no . .
C12 H3B 3.0459 no . .
C12 H10A 2.6729 no . .
C12 H10B 3.3472 no . .
C12 H10C 2.6874 no . .
C12 H11A 3.3291 no . .
C12 H11B 2.6128 no . .
C12 H11C 2.6914 no . .
C12 H33A 3.3853 no . .
C14 H6A 3.3387 no . .
C14 H15A 2.6575 no . .
C14 H15B 3.3095 no . .
C14 H15C 2.6302 no . .
C14 H16A 3.3484 no . .
C14 H16B 2.7033 no . .
C14 H16C 2.6832 no . .
C15 H2A 3.3337 no . .
C15 H2B 3.5540 no . .
C15 H14A 3.3092 no . .
C15 H14B 2.6578 no . .
C15 H14C 2.6303 no . .
C15 H16A 2.6652 no . .
C15 H16B 3.3267 no . .
C15 H16C 2.6531 no . .
C16 H14A 2.6910 no . .
C16 H14B 3.3581 no . .
C16 H14C 2.6713 no . .
C16 H15A 3.3367 no . .
C16 H15B 2.6478 no . .
C16 H15C 2.6449 no . .
C16 H37C 3.0862 no . .
C16 H38A 3.1884 no . .
C17 H32B 3.5622 no . .
C18 H19A 2.5538 no . .
C18 H19B 3.2277 no . .
C18 H19C 2.5267 no . .
C18 H20A 2.6027 no . .
C18 H20B 2.6145 no . .
C18 H20C 3.2496 no . .
C18 H27B 3.5799 no . .
C18 H39C 3.2513 no . .
C18 H43B 3.1084 no . .
C19 H18A 3.2502 no . .
C19 H18B 2.5284 no . .
C19 H18C 2.4867 no . .
C19 H20A 2.6678 no . .
C19 H20B 3.3639 no . .
C19 H20C 2.7369 no . .
C19 H27C 3.1480 no . .
C20 H18A 2.6228 no . .
C20 H18B 2.6058 no . .
C20 H18C 3.2444 no . .
C20 H19A 2.7263 no . .
C20 H19B 2.7415 no . .
C20 H19C 3.3379 no . .
C20 H30A 3.4122 no . .
C20 H32B 3.0468 no . .
C21 H26A 3.5409 no . .
C21 H31A 3.5642 no . .
C22 H23A 3.3640 no . .
C22 H23B 2.7263 no . .
C22 H23C 2.6683 no . .
C22 H24A 3.3470 no . .
C22 H24B 2.6656 no . .
C22 H24C 2.7064 no . .
C22 H40C 3.0358 no . .
C22 H44A 3.1887 no . .
C23 H22A 2.7233 no . .
C23 H22B 3.3600 no . .
C23 H22C 2.6811 no . .
C23 H24A 2.6646 no . .
C23 H24B 3.3243 no . .
C23 H24C 2.6658 no . .
C23 H26A 2.8393 no . .
C24 H22A 2.7111 no . .
C24 H22B 2.6973 no . .
C24 H22C 3.3320 no . .
C24 H23A 2.6779 no . .
C24 H23B 2.6802 no . .
C24 H23C 3.3129 no . .
C24 H31A 2.8517 no . .
C26 H23A 3.5954 no . .
C26 H23C 3.0437 no . .
C26 H27A 2.5650 no . .
C26 H27B 2.5684 no . .
C26 H27C 3.2426 no . .
C26 H28A 2.6799 no . .
C26 H28B 2.6765 no . .
C26 H28C 3.3039 no . .
C26 H44C 3.3214 no . .
C27 H18C 3.4977 no . .
C27 H19C 3.0954 no . .
C27 H26A 3.2618 no . .
C27 H26B 2.5024 no . .
C27 H26C 2.5764 no . .
C27 H28A 3.3306 no . .
C27 H28B 2.5897 no . .
C27 H28C 2.6893 no . .
C27 H43C 3.3694 no . .
C28 H26A 2.7359 no . .
C28 H26B 3.3095 no . .
C28 H26C 2.6000 no . .
C28 H27A 2.6450 no . .
C28 H27B 3.3240 no . .
C28 H27C 2.6572 no . .
C30 H31A 2.7421 no . .
C30 H31B 3.3852 no . .
C30 H31C 2.7245 no . .
C30 H32A 3.3707 no . .
C30 H32B 2.7114 no . .
C30 H32C 2.7090 no . .
C30 H39B 3.1875 no . .
C30 H40A 3.1946 no . .
C31 H24A 3.4607 no . .
C31 H24B 3.3304 no . .
C31 H30A 3.3861 no . .
C31 H30B 2.7414 no . .
C31 H30C 2.7229 no . .
C31 H32A 2.6661 no . .
C31 H32B 3.3522 no . .
C31 H32C 2.6852 no . .
C32 H20C 3.3128 no . .
C32 H30A 2.7057 no . .
C32 H30B 3.3711 no . .
C32 H30C 2.7128 no . .
C32 H31A 3.3516 no . .
C32 H31B 2.6642 no . .
C32 H31C 2.6887 no . .
C33 H4A 3.1054 no . .
C33 H12A 3.2315 no . .
C33 H34A 2.4371 no . .
C33 H34B 2.4556 no . .
C33 H34C 3.1217 no . .
C33 H35A 2.6048 no . .
C33 H35B 2.1813 no . .
C34 H8C 3.1599 no . .
C34 H11B 3.2894 no . .
C34 H33A 2.4705 no . .
C34 H33B 2.4493 no . .
C34 H33C 3.1114 no . .
C34 H35A 2.4181 no . .
C34 H35B 3.1314 no . .
C34 H36B 3.2443 no . .
C35 H33A 3.1550 no . .
C35 H33B 2.4535 no . .
C35 H33C 2.4147 no . .
C35 H34A 2.5681 no . .
C35 H34B 3.2489 no . .
C35 H34C 2.6502 no . .
C35 H37A 3.0441 no . .
C35 H37B 3.5833 no . .
C35 H38C 3.5564 no . .
C36 H33C 3.4892 no . .
C36 H34A 3.5356 no . .
C36 H34C 3.1511 no . .
C36 H37A 2.5233 no . .
C36 H37B 2.5467 no . .
C36 H37C 3.2058 no . .
C36 H38A 3.2482 no . .
C36 H38B 2.6014 no . .
C36 H38C 2.6202 no . .
C37 H4B 3.0444 no . .
C37 H16A 3.2861 no . .
C37 H35B 3.1438 no . .
C37 H36A 2.2669 no . .
C37 H36B 3.0684 no . .
C37 H38A 2.5090 no . .
C37 H38B 2.5011 no . .
C37 H38C 3.1800 no . .
C38 H8B 3.0372 no . .
C38 H16B 3.2432 no . .
C38 H36A 2.8749 no . .
C38 H36B 2.3515 no . .
C38 H37A 3.1777 no . .
C38 H37B 2.5067 no . .
C38 H37C 2.5102 no . .
C39 H18A 3.1571 no . .
C39 H20B 3.5004 no . .
C39 H30A 3.2163 no . .
C39 H40A 2.5292 no . .
C39 H40B 2.5548 no . .
C39 H40C 3.2088 no . .
C39 H41A 2.2784 no . .
C39 H41B 2.7072 no . .
C40 H22B 3.0504 no . .
C40 H30B 3.2734 no . .
C40 H39A 2.5475 no . .
C40 H39B 2.5481 no . .
C40 H39C 3.2041 no . .
C40 H41A 3.1718 no . .
C40 H41B 2.4083 no . .
C40 H42A 3.1146 no . .
C41 H39A 2.5059 no . .
C41 H39B 3.2154 no . .
C41 H39C 2.5264 no . .
C41 H40A 3.2644 no . .
C41 H40B 2.5575 no . .
C41 H40C 2.6598 no . .
C41 H43A 3.5371 no . .
C41 H43B 3.0409 no . .
C42 H39C 3.5873 no . .
C42 H40B 3.4882 no . .
C42 H40C 3.0787 no . .
C42 H43A 2.5473 no . .
C42 H43B 2.5497 no . .
C42 H43C 3.1813 no . .
C42 H44A 2.5272 no . .
C42 H44B 2.5149 no . .
C42 H44C 3.1697 no . .
C43 H18C 3.3333 no . .
C43 H26B 3.5017 no . .
C43 H27B 3.2517 no . .
C43 H41A 3.1332 no . .
C43 H42A 3.0844 no . .
C43 H42B 2.2961 no . .
C43 H44A 3.1733 no . .
C43 H44B 2.4928 no . .
C43 H44C 2.4987 no . .
C44 H22C 3.0047 no . .
C44 H26B 3.2057 no . .
C44 H42A 2.2340 no . .
C44 H42B 2.6588 no . .
C44 H43A 2.4649 no . .
C44 H43B 3.1786 no . .
C44 H43C 2.5125 no . .
C45 H46 2.0384 no . 12_555
C45 H47 3.2038 no . .
C45 H47 3.2038 no . 12_555
C46 H46 3.2447 no . 12_555
C46 H48 3.1511 no . .
C46 H49A 3.2038 no . .
C46 H49A 2.8385 no . 12_555
C46 H49B 3.2026 no . .
C46 H49B 2.8399 no . 12_555
C46 H49C 2.6384 no . .
C46 H49C 3.3706 no . 12_555
C47 H47 3.1906 no . 12_555
C48 H46 3.1583 no . .
C48 H46 3.1583 no . 12_555
C48 H47 1.9922 no . 12_555
C49 H46 2.7326 no . .
C49 H46 2.7326 no . 12_555
H2A H3C 3.5207 no . .
H2A H4A 3.5750 no . .
H2A H4B 2.4847 no . .
H2A H4C 2.9299 no . .
H2A H15B 2.3654 no . .
H2A H16A 3.1078 no . .
H2B H3A 2.5783 no . .
H2B H3C 2.9675 no . .
H2B H4B 3.5774 no . .
H2B H4C 3.5874 no . .
H2B H15B 2.6509 no . .
H2C H3A 2.9668 no . .
H2C H3B 3.5400 no . .
H2C H3C 2.4212 no . .
H2C H4A 3.5991 no . .
H2C H4B 3.0046 no . .
H2C H4C 2.5146 no . .
H3A H4A 3.5358 no . .
H3A H4C 3.5516 no . .
H3A H12A 3.3769 no . .
H3A H12B 2.4493 no . .
H3B H4A 2.4230 no . .
H3B H4B 3.5150 no . .
H3B H4C 2.8824 no . .
H3B H12A 2.6862 no . .
H3B H12B 2.5528 no . .
H3B H12C 3.5577 no . .
H3B H33A 3.5519 no . .
H3B H33C 3.3214 no . .
H3C H4A 2.9571 no . .
H3C H4B 3.5451 no . .
H3C H4C 2.4632 no . .
H4A H33A 3.4119 no . .
H4A H33C 2.2284 no . .
H4A H35B 3.0468 no . .
H4A H37A 2.9407 no . .
H4B H16A 3.0981 no . .
H4B H37A 2.3112 no . .
H4B H37C 2.9982 no . .
H4C H37A 3.5403 no . .
H6A H7A 2.5732 no . .
H6A H7B 3.0239 no . .
H6A H7C 3.5764 no . .
H6A H8A 3.5123 no . .
H6A H8B 3.4905 no . .
H6A H14A 2.3690 no . .
H6B H7B 3.5613 no . .
H6B H8A 2.8619 no . .
H6B H8B 2.3824 no . .
H6B H8C 3.4524 no . .
H6B H14A 2.8839 no . .
H6B H16B 2.9260 no . .
H6B H38A 3.3378 no . .
H6B H38C 3.3498 no . .
H6C H7A 2.9402 no . .
H6C H7B 2.4625 no . .
H6C H7C 3.5068 no . .
H6C H8A 2.4291 no . .
H6C H8B 2.9161 no . .
H6C H8C 3.4834 no . .
H7A H8A 3.5052 no . .
H7A H8C 3.4586 no . .
H7A H11A 3.0438 no . .
H7B H8A 2.4091 no . .
H7B H8B 3.5222 no . .
H7B H8C 2.8583 no . .
H7C H8A 2.8600 no . .
H7C H8B 3.4769 no . .
H7C H8C 2.3302 no . .
H7C H11A 2.2090 no . .
H7C H11B 3.0790 no . .
H7C H11C 3.5405 no . .
H8A H38C 3.5963 no . .
H8B H34C 2.8941 no . .
H8B H38A 3.2315 no . .
H8B H38C 2.2073 no . .
H8C H11A 3.4081 no . .
H8C H11B 3.0871 no . .
H8C H34B 3.0796 no . .
H8C H34C 2.4433 no . .
H10A H11A 3.5848 no . .
H10A H11C 3.5137 no . .
H10A H12A 3.5759 no . .
H10A H12B 2.5213 no . .
H10A H12C 2.9234 no . .
H10B H11A 2.5257 no . .
H10B H11B 3.5749 no . .
H10B H11C 2.9072 no . .
H10B H12B 3.5993 no . .
H10B H12C 3.5707 no . .
H10C H11A 2.9746 no . .
H10C H11B 3.5152 no . .
H10C H11C 2.4117 no . .
H10C H12A 3.5632 no . .
H10C H12B 3.0164 no . .
H10C H12C 2.4854 no . .
H11A H12A 3.5217 no . .
H11A H12C 3.5937 no . .
H11B H12A 2.3967 no . .
H11B H12B 3.5060 no . .
H11B H12C 2.9135 no . .
H11B H33A 3.3335 no . .
H11B H34B 2.5058 no . .
H11B H34C 3.4919 no . .
H11C H12A 2.9600 no . .
H11C H12B 3.5880 no . .
H11C H12C 2.5307 no . .
H12A H33A 2.4608 no . .
H12A H33C 3.3679 no . .
H12A H34B 3.4719 no . .
H12C H33A 3.5762 no . .
H14A H15A 3.5563 no . .
H14A H15C 3.5226 no . .
H14A H16A 3.5853 no . .
H14A H16B 2.5219 no . .
H14A H16C 2.9682 no . .
H14B H15A 2.4822 no . .
H14B H15B 3.5567 no . .
H14B H15C 2.9286 no . .
H14B H16C 3.5790 no . .
H14C H15A 2.9283 no . .
H14C H15B 3.5230 no . .
H14C H15C 2.4235 no . .
H14C H16A 3.5607 no . .
H14C H16B 2.9694 no . .
H14C H16C 2.4793 no . .
H15A H16A 3.5669 no . .
H15A H16C 3.5562 no . .
H15B H16A 2.4631 no . .
H15B H16B 3.5466 no . .
H15B H16C 2.9237 no . .
H15C H16A 2.9374 no . .
H15C H16B 3.5387 no . .
H15C H16C 2.4471 no . .
H16A H37A 3.4833 no . .
H16A H37C 2.5480 no . .
H16A H38A 3.2915 no . .
H16B H37C 3.0374 no . .
H16B H38A 2.4943 no . .
H16B H38C 3.5298 no . .
H16C H37C 3.1864 no . .
H16C H38A 3.3218 no . .
H18A H19A 3.4767 no . .
H18A H19C 3.4368 no . .
H18A H20A 2.9171 no . .
H18A H20B 2.4495 no . .
H18A H20C 3.5135 no . .
H18A H39B 3.4955 no . .
H18A H39C 2.2943 no . .
H18A H41A 3.1689 no . .
H18A H43B 2.7744 no . .
H18B H19A 2.3260 no . .
H18B H19B 3.4345 no . .
H18B H19C 2.8023 no . .
H18B H20A 2.4184 no . .
H18B H20B 2.9089 no . .
H18B H20C 3.4953 no . .
H18C H19A 2.7837 no . .
H18C H19B 3.3884 no . .
H18C H19C 2.2528 no . .
H18C H20A 3.4867 no . .
H18C H20B 3.5041 no . .
H18C H27B 2.7758 no . .
H18C H27C 3.3401 no . .
H18C H43B 2.5760 no . .
H18C H43C 3.2667 no . .
H19A H20A 2.5089 no . .
H19A H20C 3.0523 no . .
H19B H20A 2.9737 no . .
H19B H20C 2.5994 no . .
H19B H27C 3.3165 no . .
H19C H20A 3.5493 no . .
H19C H27B 3.0154 no . .
H19C H27C 2.3417 no . .
H20B H30A 2.7894 no . .
H20B H32B 3.0573 no . .
H20B H39B 3.1418 no . .
H20B H39C 2.9652 no . .
H20C H30A 3.4118 no . .
H20C H32B 2.3330 no . .
H22A H23B 2.5703 no . .
H22A H23C 2.9704 no . .
H22A H24B 2.9666 no . .
H22A H24C 2.5511 no . .
H22A H40C 3.5564 no . .
H22A H44A 3.5985 no . .
H22B H23C 3.5575 no . .
H22B H24A 3.5825 no . .
H22B H24B 2.4925 no . .
H22B H24C 3.0062 no . .
H22B H30B 3.2423 no . .
H22B H40A 3.0940 no . .
H22B H40C 2.2529 no . .
H22B H44A 3.5329 no . .
H22C H23A 3.5671 no . .
H22C H23B 2.9933 no . .
H22C H23C 2.4629 no . .
H22C H24B 3.5514 no . .
H22C H24C 3.5882 no . .
H22C H40C 3.0139 no . .
H22C H42A 3.3797 no . .
H22C H44A 2.2280 no . .
H22C H44C 3.1813 no . .
H23A H24A 2.4931 no . .
H23A H24B 3.5713 no . .
H23A H24C 2.9632 no . .
H23A H26A 2.6457 no . .
H23B H24A 2.9651 no . .
H23B H24B 3.5735 no . .
H23B H24C 2.4968 no . .
H23C H24A 3.5504 no . .
H23C H24C 3.5524 no . .
H23C H26A 2.2710 no . .
H23C H26B 3.0013 no . .
H23C H26C 3.5825 no . .
H23C H44C 3.5887 no . .
H24A H31A 2.5389 no . .
H24B H30B 3.0923 no . .
H24B H31A 2.3757 no . .
H26A H27A 3.4926 no . .
H26A H27B 3.4624 no . .
H26A H28A 2.5818 no . .
H26A H28B 3.0674 no . .
H26B H27A 2.7718 no . .
H26B H27B 2.2947 no . .
H26B H27C 3.4115 no . .
H26B H28A 3.5971 no . .
H26B H28B 3.5275 no . .
H26B H43C 2.7984 no . .
H26B H44A 3.5692 no . .
H26B H44C 2.4349 no . .
H26C H27A 2.3699 no . .
H26C H27B 2.8821 no . .
H26C H27C 3.4680 no . .
H26C H28A 2.8682 no . .
H26C H28B 2.4319 no . .
H26C H28C 3.5014 no . .
H26C H44C 3.5610 no . .
H27A H28A 3.5239 no . .
H27A H28B 2.3863 no . .
H27A H28C 2.9838 no . .
H27A H43C 3.5344 no . .
H27B H28B 3.4963 no . .
H27B H28C 3.5786 no . .
H27B H43B 3.2892 no . .
H27B H43C 2.4847 no . .
H27C H28A 3.5788 no . .
H27C H28B 2.8568 no . .
H27C H28C 2.5055 no . .
H30A H32A 3.5999 no . .
H30A H32B 2.5256 no . .
H30A H32C 2.9850 no . .
H30A H39B 2.5424 no . .
H30A H39C 3.4175 no . .
H30A H40A 3.1894 no . .
H30B H31A 2.5777 no . .
H30B H31C 3.0180 no . .
H30B H39B 3.2569 no . .
H30B H40A 2.6201 no . .
H30B H40C 3.4342 no . .
H30C H31A 3.0169 no . .
H30C H31C 2.5388 no . .
H30C H32B 2.9991 no . .
H30C H32C 2.5307 no . .
H30C H39B 3.2890 no . .
H30C H40A 3.2793 no . .
H31A H32A 3.5601 no . .
H31A H32C 3.5861 no . .
H31B H32A 2.4591 no . .
H31B H32B 3.5605 no . .
H31B H32C 2.9493 no . .
H31C H32A 2.9575 no . .
H31C H32B 3.5882 no . .
H31C H32C 2.5057 no . .
H33A H34A 2.7550 no . .
H33A H34B 2.2613 no . .
H33A H34C 3.3752 no . .
H33A H35A 3.4824 no . .
H33A H35B 3.1339 no . .
H33B H34A 2.2183 no . .
H33B H34B 2.7503 no . .
H33B H34C 3.3502 no . .
H33B H35A 2.4110 no . .
H33B H35B 2.3411 no . .
H33C H34A 3.3307 no . .
H33C H34B 3.3557 no . .
H33C H35A 2.9359 no . .
H33C H35B 1.9443 no . .
H34A H35A 2.2018 no . .
H34A H35B 3.2240 no . .
H34A H36B 3.4235 no . .
H34B H35A 3.3394 no . .
H34C H35A 2.6647 no . .
H34C H35B 3.5438 no . .
H34C H36B 2.8856 no . .
H34C H38C 3.5308 no . .
H35A H36A 2.1624 no . .
H35A H36B 1.9409 no . .
H35B H36A 1.9297 no . .
H35B H36B 2.5978 no . .
H35B H37A 2.6860 no . .
H35B H37B 3.5075 no . .
H36A H37A 2.3426 no . .
H36A H37B 2.1453 no . .
H36A H37C 3.2297 no . .
H36A H38B 2.7727 no . .
H36A H38C 3.2873 no . .
H36B H37A 3.4257 no . .
H36B H37B 3.1134 no . .
H36B H38A 3.3097 no . .
H36B H38B 2.4208 no . .
H36B H38C 2.2670 no . .
H37A H38A 3.4091 no . .
H37A H38B 3.4012 no . .
H37B H38A 2.8012 no . .
H37B H38B 2.2890 no . .
H37B H38C 3.4065 no . .
H37C H38A 2.3015 no . .
H37C H38B 2.7949 no . .
H37C H38C 3.4132 no . .
H39A H40A 2.8190 no . .
H39A H40B 2.3581 no . .
H39A H40C 3.4525 no . .
H39A H41A 2.3939 no . .
H39A H41B 2.5164 no . .
H39B H40A 2.3310 no . .
H39B H40B 2.8579 no . .
H39B H40C 3.4403 no . .
H39B H41A 3.2364 no . .
H39B H41B 3.5597 no . .
H39C H40A 3.4284 no . .
H39C H40B 3.4472 no . .
H39C H41A 2.1048 no . .
H39C H41B 3.0790 no . .
H40A H41B 3.3309 no . .
H40B H41A 3.2437 no . .
H40B H41B 2.1733 no . .
H40B H42A 3.3102 no . .
H40C H41A 3.5722 no . .
H40C H41B 2.6557 no . .
H40C H42A 2.7265 no . .
H41A H42A 2.6128 no . .
H41A H42B 1.9637 no . .
H41A H43A 3.4158 no . .
H41A H43B 2.6982 no . .
H41B H42A 1.9545 no . .
H41B H42B 2.1536 no . .
H42A H43A 3.1878 no . .
H42A H43B 3.4656 no . .
H42A H44A 2.0840 no . .
H42A H44B 2.3838 no . .
H42A H44C 3.1846 no . .
H42B H43A 2.1354 no . .
H42B H43B 2.4811 no . .
H42B H43C 3.2363 no . .
H42B H44A 3.0566 no . .
H42B H44B 2.4960 no . .
H42B H44C 3.4954 no . .
H43A H44A 3.3712 no . .
H43A H44B 2.2436 no . .
H43A H44C 2.7482 no . .
H43B H44B 3.3872 no . .
H43B H44C 3.4146 no . .
H43C H44A 3.4106 no . .
H43C H44B 2.8091 no . .
H43C H44C 2.3010 no . .
H46 H47 2.2555 no . .
H46 H49A 3.3934 no . .
H46 H49A 2.7830 no . 12_555
H46 H49B 3.3884 no . .
H46 H49B 2.7891 no . 12_555
H46 H49C 2.4278 no . .
H47 H48 2.2800 no . .
Te1 H34A 3.5556 no . 11_454
Te1 H42A 3.3009 no . 7_544
Te2 H43A 3.3419 no . 2_555
Te3 H36B 3.4290 no . 11_454
Te3 H44B 3.5499 no . 7_544
Te4 H41A 3.4849 no . 2_555
Te4 H43B 3.4244 no . 2_555
C2 H24C 3.2075 no . 4_554
C2 H34A 3.3917 no . 11_454
C2 H34B 3.2765 no . 11_454
C2 H46 2.9909 no . 3_555
C3 H31C 3.2557 no . 10_554
C3 H40B 3.2010 no . 7_544
C3 H41B 3.1167 no . 7_544
C4 H10B 3.5196 no . 10_554
C4 H10C 3.3326 no . 10_554
C4 H31C 3.3247 no . 10_554
C6 H27A 3.1505 no . 2_555
C7 H15C 3.4596 no . 3_555
C7 H19A 3.1156 no . 4_555
C7 H36A 3.1767 no . 14_545
C7 H37B 3.3207 no . 14_545
C8 H15A 3.4887 no . 3_555
C8 H28C 3.2546 no . 3_555
C10 H4C 3.2485 no . 14_545
C11 H49A 3.2471 no . 4_555
C11 H49B 3.3584 no . 9_555
C14 H18C 3.5308 no . 2_555
C14 H19C 3.3548 no . 2_555
C14 H38B 3.3755 no . 8_555
C15 H7C 3.5225 no . 11_454
C15 H8C 3.3097 no . 11_454
C19 H7B 3.1217 no . 4_554
C19 H14C 3.3638 no . 6_544
C19 H36B 3.4457 no . 11_454
C19 H38B 3.2492 no . 11_454
C20 H26C 3.5943 no . 7_544
C20 H44C 3.4725 no . 7_544
C22 H32C 3.3138 no . 15_445
C22 H47 3.2529 no . 6_545
C23 H32C 3.0813 no . 15_445
C23 H39A 3.0705 no . 2_555
C23 H41A 3.3597 no . 2_555
C24 H2C 3.2129 no . 4_555
C24 H33A 3.4955 no . 14_545
C24 H33B 3.0342 no . 14_545
C24 H47 3.3452 no . 6_545
C27 H6A 3.4397 no . 6_544
C28 H8A 3.2185 no . 11_454
C31 H3B 3.5867 no . 14_545
C31 H4A 3.5132 no . 14_545
C31 H33C 3.0947 no . 14_545
C32 H22A 3.4925 no . 7_544
C32 H22C 3.5448 no . 7_544
C32 H23B 3.4085 no . 7_544
C32 H23C 3.4360 no . 7_544
C33 H24A 3.3299 no . 10_554
C33 H24B 3.3807 no . 10_554
C33 H31A 3.2216 no . 10_554
C33 H31C 3.5645 no . 10_554
C34 H2B 3.0870 no . 3_555
C36 H19B 3.5834 no . 3_555
C37 H7C 3.5455 no . 10_554
C37 H11A 3.4755 no . 10_554
C37 H16C 3.2198 no . 8_555
C37 H49A 3.5800 no . 3_555
C37 H49B 3.2111 no . 2_555
C38 H14C 3.3218 no . 8_555
C38 H16C 3.3042 no . 8_555
C38 H19C 3.4844 no . 3_555
C38 H27C 3.5991 no . 3_555
C39 H23A 3.2742 no . 6_544
C39 H23B 3.5635 no . 6_544
C40 H3A 3.4922 no . 15_445
C40 H48 3.1860 no . 6_545
C41 H3A 3.4777 no . 15_445
C41 H23A 3.4152 no . 6_544
C44 H20C 3.3916 no . 15_445
C45 H10C 3.4623 no . 4_554
C45 H10C 3.4623 no . 9_454
C45 H11C 3.0328 no . 4_554
C45 H11C 3.0328 no . 9_454
C45 H12C 3.0947 no . 4_554
C45 H12C 3.0947 no . 9_454
C46 H2A 3.4141 no . 11_454
C46 H2C 3.5017 no . 11_454
C46 H10C 3.0371 no . 4_554
C46 H11C 3.4289 no . 9_454
C46 H12C 3.0858 no . 4_554
C46 H12C 2.9793 no . 9_454
C47 H10C 3.5161 no . 4_554
C47 H12C 2.9677 no . 4_554
C47 H12C 2.8754 no . 9_454
C47 H22B 3.3391 no . 2_554
C47 H24B 3.4766 no . 2_554
C48 H12C 2.8564 no . 4_554
C48 H12C 2.8564 no . 9_454
C48 H40A 3.2970 no . 2_554
C48 H40A 3.2970 no . 15_444
C49 H11C 2.9705 no . 4_554
C49 H11C 2.9705 no . 9_454
C49 H37C 3.4246 no . 6_544
C49 H37C 3.4246 no . 11_454
H2A C46 3.4141 no . 3_555
H2A H34B 3.1687 no . 11_454
H2A H46 2.5405 no . 3_555
H2A H49A 3.1152 no . 2_555
H2A H49B 3.4828 no . 2_555
H2A H49C 2.7613 no . 3_555
H2B C34 3.0870 no . 11_454
H2B H24C 3.4290 no . 4_554
H2B H34A 2.5968 no . 11_454
H2B H34B 2.7562 no . 11_454
H2B H34C 3.5115 no . 11_454
H2C C24 3.2129 no . 4_554
H2C C46 3.5017 no . 3_555
H2C H24B 3.4376 no . 4_554
H2C H24C 2.2811 no . 4_554
H2C H34A 3.4497 no . 11_454
H2C H34B 3.3907 no . 11_454
H2C H46 2.5808 no . 3_555
H3A C40 3.4922 no . 7_544
H3A C41 3.4777 no . 7_544
H3A H40B 2.7811 no . 7_544
H3A H40C 3.4135 no . 7_544
H3A H41B 2.5499 no . 7_544
H3A H42A 3.2620 no . 7_544
H3B C31 3.5867 no . 10_554
H3B H30C 3.5330 no . 10_554
H3B H31C 2.6474 no . 10_554
H3B H40B 3.1103 no . 7_544
H3C H23B 2.8203 no . 4_554
H3C H24C 3.0491 no . 4_554
H3C H30C 3.5894 no . 10_554
H3C H31C 3.0545 no . 10_554
H3C H32C 3.3962 no . 10_554
H3C H40B 3.1829 no . 7_544
H3C H41B 2.8205 no . 7_544
H4A C31 3.5132 no . 10_554
H4A H10B 3.5405 no . 10_554
H4A H31B 3.4785 no . 10_554
H4A H31C 2.7815 no . 10_554
H4B H10B 3.3994 no . 10_554
H4B H10C 3.0979 no . 10_554
H4B H46 3.2756 no . 3_555
H4B H49B 2.9966 no . 2_555
H4B H49C 2.9188 no . 3_555
H4C C10 3.2485 no . 10_554
H4C H10A 3.4832 no . 10_554
H4C H10B 3.0576 no . 10_554
H4C H10C 2.7201 no . 10_554
H4C H22A 3.3143 no . 4_554
H4C H31C 3.0802 no . 10_554
H4C H46 3.2247 no . 3_555
H6A C27 3.4397 no . 2_555
H6A H27A 2.7885 no . 2_555
H6A H27B 3.2230 no . 2_555
H6A H43C 3.1752 no . 2_555
H6B H27A 3.0772 no . 2_555
H6B H28B 3.4559 no . 3_555
H6C H20A 3.3718 no . 4_555
H6C H26C 3.5258 no . 2_555
H6C H27A 3.0580 no . 2_555
H6C H28B 3.0213 no . 3_555
H7A H19A 3.3871 no . 4_555
H7A H36A 2.6425 no . 14_545
H7A H37B 3.3403 no . 14_545
H7A H43A 3.5489 no . 2_555
H7B C19 3.1217 no . 4_555
H7B H15C 3.4172 no . 3_555
H7B H19A 2.1828 no . 4_555
H7B H19B 3.3914 no . 4_555
H7B H19C 3.5576 no . 4_555
H7B H36A 3.2681 no . 14_545
H7B H37B 3.4778 no . 14_545
H7C C15 3.5225 no . 3_555
H7C C37 3.5455 no . 14_545
H7C H15A 3.5691 no . 3_555
H7C H15C 2.6786 no . 3_555
H7C H19A 3.5258 no . 4_555
H7C H36A 3.1187 no . 14_545
H7C H37B 2.6607 no . 14_545
H8A C28 3.2185 no . 3_555
H8A H15A 3.2543 no . 3_555
H8A H28A 3.3716 no . 3_555
H8A H28B 3.2188 no . 3_555
H8A H28C 2.5865 no . 3_555
H8B H28C 3.0461 no . 3_555
H8C C15 3.3097 no . 3_555
H8C H15A 2.8270 no . 3_555
H8C H15B 3.5787 no . 3_555
H8C H15C 3.0367 no . 3_555
H10A H4C 3.4832 no . 14_545
H10A H22A 3.3100 no . 7_544
H10B C4 3.5196 no . 14_545
H10B H4A 3.5405 no . 14_545
H10B H4B 3.3994 no . 14_545
H10B H4C 3.0576 no . 14_545
H10B H37A 3.3360 no . 14_545
H10C C4 3.3326 no . 14_545
H10C C45 3.4623 no . 4_555
H10C C46 3.0371 no . 4_555
H10C C47 3.5161 no . 4_555
H10C H4B 3.0979 no . 14_545
H10C H4C 2.7201 no . 14_545
H10C H22A 3.5437 no . 7_544
H10C H46 2.9192 no . 4_555
H10C H49B 3.2750 no . 9_555
H11A C37 3.4755 no . 14_545
H11A H15C 3.5056 no . 3_555
H11A H37A 3.1098 no . 14_545
H11A H37B 2.9817 no . 14_545
H11A H49A 3.5605 no . 4_555
H11A H49B 3.5801 no . 9_555
H11B H49A 3.5910 no . 4_555
H11C C45 3.0328 no . 4_555
H11C C46 3.4289 no . 9_555
H11C C49 2.9705 no . 4_555
H11C H37A 3.4159 no . 14_545
H11C H37B 3.5070 no . 14_545
H11C H46 3.5539 no . 9_555
H11C H49A 2.3141 no . 4_555
H11C H49B 2.4234 no . 9_555
H11C H49C 3.2773 no . 4_555
H11C H49C 3.1155 no . 9_555
H12B H40B 3.3642 no . 7_544
H12B H40C 3.3737 no . 7_544
H12C C45 3.0947 no . 4_555
H12C C46 3.0858 no . 4_555
H12C C46 2.9793 no . 9_555
H12C C47 2.9677 no . 4_555
H12C C47 2.8754 no . 9_555
H12C C48 2.8564 no . 4_555
H12C H46 3.5092 no . 9_555
H12C H47 3.4900 no . 4_555
H12C H47 3.3667 no . 9_555
H12C H48 3.3339 no . 4_555
H14A H18C 3.5904 no . 2_555
H14A H19C 3.5502 no . 2_555
H14A H27A 3.4839 no . 2_555
H14A H27B 3.5709 no . 2_555
H14B H18B 3.3423 no . 2_555
H14B H18C 3.0109 no . 2_555
H14B H19C 3.3668 no . 2_555
H14C C19 3.3638 no . 2_555
H14C C38 3.3218 no . 8_555
H14C H18C 3.4407 no . 2_555
H14C H19A 3.1765 no . 2_555
H14C H19C 2.6719 no . 2_555
H14C H37B 3.3723 no . 8_555
H14C H38A 3.3944 no . 8_555
H14C H38B 2.4560 no . 8_555
H15A C8 3.4887 no . 11_454
H15A H7C 3.5691 no . 11_454
H15A H8A 3.2543 no . 11_454
H15A H8C 2.8270 no . 11_454
H15A H34C 3.4516 no . 11_454
H15B H8C 3.5787 no . 11_454
H15B H34B 3.2211 no . 11_454
H15C C7 3.4596 no . 11_454
H15C H7B 3.4172 no . 11_454
H15C H7C 2.6786 no . 11_454
H15C H8C 3.0367 no . 11_454
H15C H11A 3.5056 no . 11_454
H15C H37B 2.8335 no . 8_555
H16A H49A 3.3291 no . 2_555
H16A H49B 3.4896 no . 2_555
H16A H49C 3.0540 no . 3_555
H16C C37 3.2198 no . 8_555
H16C C38 3.3042 no . 8_555
H16C H37B 2.9231 no . 8_555
H16C H37C 2.6898 no . 8_555
H16C H38A 2.7921 no . 8_555
H16C H38B 3.0093 no . 8_555
H16C H49A 3.4296 no . 2_555
H16C H49C 3.5372 no . 3_555
H18B H14B 3.3423 no . 6_544
H18B H28A 2.9549 no . 6_544
H18C C14 3.5308 no . 6_544
H18C H14A 3.5904 no . 6_544
H18C H14B 3.0109 no . 6_544
H18C H14C 3.4407 no . 6_544
H19A C7 3.1156 no . 4_554
H19A H7A 3.3871 no . 4_554
H19A H7B 2.1828 no . 4_554
H19A H7C 3.5258 no . 4_554
H19A H14C 3.1765 no . 6_544
H19A H36B 3.5922 no . 11_454
H19A H38B 3.3429 no . 11_454
H19B C36 3.5834 no . 11_454
H19B H7B 3.3914 no . 4_554
H19B H36A 3.5092 no . 11_454
H19B H36B 2.7697 no . 11_454
H19B H38B 3.2278 no . 11_454
H19B H44B 3.3304 no . 7_544
H19B H44C 3.5556 no . 7_544
H19C C14 3.3548 no . 6_544
H19C C38 3.4844 no . 11_454
H19C H7B 3.5576 no . 4_554
H19C H14A 3.5502 no . 6_544
H19C H14B 3.3668 no . 6_544
H19C H14C 2.6719 no . 6_544
H19C H36B 3.4815 no . 11_454
H19C H38B 2.6745 no . 11_454
H19C H38C 3.4546 no . 11_454
H20A H6C 3.3718 no . 4_554
H20A H26C 3.0199 no . 7_544
H20A H44C 3.4535 no . 7_544
H20C C44 3.3916 no . 7_544
H20C H23C 3.5908 no . 7_544
H20C H26B 3.5173 no . 7_544
H20C H26C 3.5494 no . 7_544
H20C H44A 3.5199 no . 7_544
H20C H44B 3.5328 no . 7_544
H20C H44C 2.6576 no . 7_544
H22A C32 3.4925 no . 15_445
H22A H4C 3.3143 no . 4_555
H22A H10A 3.3100 no . 15_445
H22A H10C 3.5437 no . 15_445
H22A H32A 3.3923 no . 15_445
H22A H32C 2.7874 no . 15_445
H22A H47 3.2618 no . 6_545
H22B C47 3.3391 no . 6_545
H22B H47 2.5165 no . 6_545
H22C C32 3.5448 no . 15_445
H22C H32A 3.4346 no . 15_445
H22C H32B 3.5202 no . 15_445
H22C H32C 3.1094 no . 15_445
H23A C39 3.2742 no . 2_555
H23A C41 3.4152 no . 2_555
H23A H39A 2.7436 no . 2_555
H23A H39C 2.9505 no . 2_555
H23A H41A 2.6347 no . 2_555
H23A H41B 3.3358 no . 2_555
H23B C32 3.4085 no . 15_445
H23B C39 3.5635 no . 2_555
H23B H3C 2.8203 no . 4_555
H23B H30C 3.5131 no . 15_445
H23B H32B 3.5338 no . 15_445
H23B H32C 2.5126 no . 15_445
H23B H39A 2.7072 no . 2_555
H23B H41A 3.2285 no . 2_555
H23B H41B 3.1312 no . 2_555
H23C C32 3.4360 no . 15_445
H23C H20C 3.5908 no . 15_445
H23C H32B 3.1354 no . 15_445
H23C H32C 2.8468 no . 15_445
H23C H39A 3.2827 no . 2_555
H24A C33 3.3299 no . 14_545
H24A H33A 3.4102 no . 14_545
H24A H33B 2.5456 no . 14_545
H24A H41A 3.3800 no . 2_555
H24A H42B 3.5662 no . 2_555
H24B C33 3.3807 no . 14_545
H24B C47 3.4766 no . 6_545
H24B H2C 3.4376 no . 4_555
H24B H33A 3.0152 no . 14_545
H24B H33B 2.9725 no . 14_545
H24B H47 2.6046 no . 6_545
H24C C2 3.2075 no . 4_555
H24C H2B 3.4290 no . 4_555
H24C H2C 2.2811 no . 4_555
H24C H3C 3.0491 no . 4_555
H24C H33A 3.5048 no . 14_545
H24C H33B 3.0948 no . 14_545
H24C H46 3.5927 no . 6_545
H24C H47 3.3753 no . 6_545
H26B H20C 3.5173 no . 15_445
H26C C20 3.5943 no . 15_445
H26C H6C 3.5258 no . 6_544
H26C H20A 3.0199 no . 15_445
H26C H20C 3.5494 no . 15_445
H27A C6 3.1505 no . 6_544
H27A H6A 2.7885 no . 6_544
H27A H6B 3.0772 no . 6_544
H27A H6C 3.0580 no . 6_544
H27A H14A 3.4839 no . 6_544
H27B H6A 3.2230 no . 6_544
H27B H14A 3.5709 no . 6_544
H27C C38 3.5991 no . 11_454
H27C H38B 3.2403 no . 11_454
H27C H38C 3.1447 no . 11_454
H28A H8A 3.3716 no . 11_454
H28A H18B 2.9549 no . 2_555
H28B H6B 3.4559 no . 11_454
H28B H6C 3.0213 no . 11_454
H28B H8A 3.2188 no . 11_454
H28C C8 3.2546 no . 11_454
H28C H8A 2.5865 no . 11_454
H28C H8B 3.0461 no . 11_454
H28C H38C 3.5406 no . 11_454
H30C H3B 3.5330 no . 14_545
H30C H3C 3.5894 no . 14_545
H30C H23B 3.5131 no . 7_544
H30C H39A 3.0131 no . 8_545
H30C H40B 3.1320 no . 8_545
H31A C33 3.2216 no . 14_545
H31A H33A 3.2752 no . 14_545
H31A H33B 3.0428 no . 14_545
H31A H33C 2.8195 no . 14_545
H31B H4A 3.4785 no . 14_545
H31B H33C 3.1228 no . 14_545
H31C C3 3.2557 no . 14_545
H31C C4 3.3247 no . 14_545
H31C C33 3.5645 no . 14_545
H31C H3B 2.6474 no . 14_545
H31C H3C 3.0545 no . 14_545
H31C H4A 2.7815 no . 14_545
H31C H4C 3.0802 no . 14_545
H31C H33C 2.8248 no . 14_545
H32A H22A 3.3923 no . 7_544
H32A H22C 3.4346 no . 7_544
H32A H44A 3.3679 no . 7_544
H32B H22C 3.5202 no . 7_544
H32B H23B 3.5338 no . 7_544
H32B H23C 3.1354 no . 7_544
H32B H44A 3.3016 no . 7_544
H32B H44C 3.5302 no . 7_544
H32C C22 3.3138 no . 7_544
H32C C23 3.0813 no . 7_544
H32C H3C 3.3962 no . 14_545
H32C H22A 2.7874 no . 7_544
H32C H22C 3.1094 no . 7_544
H32C H23B 2.5126 no . 7_544
H32C H23C 2.8468 no . 7_544
H33A C24 3.4955 no . 10_554
H33A H24A 3.4102 no . 10_554
H33A H24B 3.0152 no . 10_554
H33A H24C 3.5048 no . 10_554
H33A H31A 3.2752 no . 10_554
H33B C24 3.0342 no . 10_554
H33B H24A 2.5456 no . 10_554
H33B H24B 2.9725 no . 10_554
H33B H24C 3.0948 no . 10_554
H33B H31A 3.0428 no . 10_554
H33B H42B 3.4085 no . 13_555
H33C C31 3.0947 no . 10_554
H33C H31A 2.8195 no . 10_554
H33C H31B 3.1228 no . 10_554
H33C H31C 2.8248 no . 10_554
H34A Te1 3.5556 no . 3_555
H34A C2 3.3917 no . 3_555
H34A H2B 2.5968 no . 3_555
H34A H2C 3.4497 no . 3_555
H34A H42B 3.2536 no . 13_555
H34B C2 3.2765 no . 3_555
H34B H2A 3.1687 no . 3_555
H34B H2B 2.7562 no . 3_555
H34B H2C 3.3907 no . 3_555
H34B H15B 3.2211 no . 3_555
H34C H2B 3.5115 no . 3_555
H34C H15A 3.4516 no . 3_555
H35A H42B 3.1345 no . 13_555
H35A H43A 2.8027 no . 13_555
H35A H44B 2.9514 no . 13_555
H35B H43A 3.5697 no . 13_555
H36A C7 3.1767 no . 10_554
H36A H7A 2.6425 no . 10_554
H36A H7B 3.2681 no . 10_554
H36A H7C 3.1187 no . 10_554
H36A H19B 3.5092 no . 3_555
H36B Te3 3.4290 no . 3_555
H36B C19 3.4457 no . 3_555
H36B H19A 3.5922 no . 3_555
H36B H19B 2.7697 no . 3_555
H36B H19C 3.4815 no . 3_555
H36B H44B 3.5009 no . 13_555
H37A H10B 3.3360 no . 10_554
H37A H11A 3.1098 no . 10_554
H37A H11C 3.4159 no . 10_554
H37A H49A 3.5893 no . 3_555
H37A H49B 3.0584 no . 2_555
H37A H49C 3.5087 no . 3_555
H37B C7 3.3207 no . 10_554
H37B H7A 3.3403 no . 10_554
H37B H7B 3.4778 no . 10_554
H37B H7C 2.6607 no . 10_554
H37B H11A 2.9817 no . 10_554
H37B H11C 3.5070 no . 10_554
H37B H14C 3.3723 no . 8_555
H37B H15C 2.8335 no . 8_555
H37B H16C 2.9231 no . 8_555
H37B H49A 3.5881 no . 3_555
H37B H49B 3.4453 no . 2_555
H37C C49 3.4246 no . 2_555
H37C H16C 2.6898 no . 8_555
H37C H49A 3.5713 no . 2_555
H37C H49A 3.0145 no . 3_555
H37C H49B 2.6526 no . 2_555
H37C H49C 2.9782 no . 3_555
H38A H14C 3.3944 no . 8_555
H38A H16C 2.7921 no . 8_555
H38B C14 3.3755 no . 8_555
H38B C19 3.2492 no . 3_555
H38B H14C 2.4560 no . 8_555
H38B H16C 3.0093 no . 8_555
H38B H19A 3.3429 no . 3_555
H38B H19B 3.2278 no . 3_555
H38B H19C 2.6745 no . 3_555
H38B H27C 3.2403 no . 3_555
H38C H19C 3.4546 no . 3_555
H38C H27C 3.1447 no . 3_555
H38C H28C 3.5406 no . 3_555
H39A C23 3.0705 no . 6_544
H39A H23A 2.7436 no . 6_544
H39A H23B 2.7072 no . 6_544
H39A H23C 3.2827 no . 6_544
H39A H30C 3.0131 no . 8_545
H39A H39B 3.5463 no . 8_545
H39B H39A 3.5463 no . 8_545
H39B H39B 2.8798 no . 8_545
H39C H23A 2.9505 no . 6_544
H40A C48 3.2970 no . 6_545
H40A H40A 3.4403 no . 8_545
H40A H47 3.2349 no . 6_545
H40A H48 2.5349 no . 6_545
H40B C3 3.2010 no . 15_445
H40B H3A 2.7811 no . 15_445
H40B H3B 3.1103 no . 15_445
H40B H3C 3.1829 no . 15_445
H40B H12B 3.3642 no . 15_445
H40B H30C 3.1320 no . 8_545
H40B H48 3.2057 no . 6_545
H40C H3A 3.4135 no . 15_445
H40C H12B 3.3737 no . 15_445
H40C H47 3.2886 no . 6_545
H40C H48 3.3485 no . 6_545
H41A Te4 3.4849 no . 6_544
H41A C23 3.3597 no . 6_544
H41A H23A 2.6347 no . 6_544
H41A H23B 3.2285 no . 6_544
H41A H24A 3.3800 no . 6_544
H41B C3 3.1167 no . 15_445
H41B H3A 2.5499 no . 15_445
H41B H3C 2.8205 no . 15_445
H41B H23A 3.3358 no . 6_544
H41B H23B 3.1312 no . 6_544
H42A Te1 3.3009 no . 15_445
H42A H3A 3.2620 no . 15_445
H42B H24A 3.5662 no . 6_544
H42B H33B 3.4085 no . 13_445
H42B H34A 3.2536 no . 13_445
H42B H35A 3.1345 no . 13_445
H43A Te2 3.3419 no . 6_544
H43A H7A 3.5489 no . 6_544
H43A H35A 2.8027 no . 13_445
H43A H35B 3.5697 no . 13_445
H43B Te4 3.4244 no . 6_544
H43C H6A 3.1752 no . 6_544
H44A H20C 3.5199 no . 15_445
H44A H32A 3.3679 no . 15_445
H44A H32B 3.3016 no . 15_445
H44B Te3 3.5499 no . 15_445
H44B H19B 3.3304 no . 15_445
H44B H20C 3.5328 no . 15_445
H44B H35A 2.9514 no . 13_445
H44B H36B 3.5009 no . 13_445
H44C C20 3.4725 no . 15_445
H44C H19B 3.5556 no . 15_445
H44C H20A 3.4535 no . 15_445
H44C H20C 2.6576 no . 15_445
H44C H32B 3.5302 no . 15_445
H46 C2 2.9909 no . 11_454
H46 H2A 2.5405 no . 11_454
H46 H2C 2.5808 no . 11_454
H46 H4B 3.2756 no . 11_454
H46 H4C 3.2247 no . 11_454
H46 H10C 2.9192 no . 4_554
H46 H11C 3.5539 no . 9_454
H46 H12C 3.5092 no . 9_454
H46 H24C 3.5927 no . 2_554
H47 C22 3.2529 no . 2_554
H47 C24 3.3452 no . 2_554
H47 H12C 3.4900 no . 4_554
H47 H12C 3.3667 no . 9_454
H47 H22A 3.2618 no . 2_554
H47 H22B 2.5165 no . 2_554
H47 H24B 2.6046 no . 2_554
H47 H24C 3.3753 no . 2_554
H47 H40A 3.2349 no . 2_554
H47 H40C 3.2886 no . 2_554
H48 C40 3.1860 no . 2_554
H48 C40 3.1860 no . 15_444
H48 H12C 3.3339 no . 4_554
H48 H12C 3.3339 no . 9_454
H48 H40A 2.5349 no . 2_554
H48 H40A 2.5349 no . 15_444
H48 H40B 3.2057 no . 2_554
H48 H40B 3.2057 no . 15_444
H48 H40C 3.3485 no . 2_554
H48 H40C 3.3485 no . 15_444
H49A C11 3.2471 no . 4_554
H49A C37 3.5800 no . 11_454
H49A H2A 3.1152 no . 6_544
H49A H11A 3.5605 no . 4_554
H49A H11B 3.5910 no . 4_554
H49A H11C 2.3141 no . 4_554
H49A H16A 3.3291 no . 6_544
H49A H16C 3.4296 no . 6_544
H49A H37A 3.5893 no . 11_454
H49A H37B 3.5881 no . 11_454
H49A H37C 3.5713 no . 6_544
H49A H37C 3.0145 no . 11_454
H49B C11 3.3584 no . 9_454
H49B C37 3.2111 no . 6_544
H49B H2A 3.4828 no . 6_544
H49B H4B 2.9966 no . 6_544
H49B H10C 3.2750 no . 9_454
H49B H11A 3.5801 no . 9_454
H49B H11C 2.4234 no . 9_454
H49B H16A 3.4896 no . 6_544
H49B H37A 3.0584 no . 6_544
H49B H37B 3.4453 no . 6_544
H49B H37C 2.6526 no . 6_544
H49C H2A 2.7613 no . 11_454
H49C H4B 2.9188 no . 11_454
H49C H11C 3.2773 no . 4_554
H49C H11C 3.1155 no . 9_454
H49C H16A 3.0540 no . 11_454
H49C H16C 3.5372 no . 11_454
H49C H37A 3.5087 no . 11_454
H49C H37C 2.9782 no . 11_454

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_5
_database_code_depnum_ccdc_archive 'CCDC 1029248'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H40 N2 P4 Te5'
_chemical_formula_sum            'C48 H40 N2 P4 Te5'
_chemical_formula_weight         1406.70

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'
P P 0.1023 0.0942 '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)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.021(2)
_cell_length_b                   14.951(3)
_cell_length_c                   15.893(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.47(3)
_cell_angle_gamma                90.00
_cell_volume                     2402.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius-Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41094
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4216
_reflns_number_gt                3159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_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)+(0.0329P)²+3.9829P] where P=(Fo²+2Fc²)/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         4216
_refine_ls_number_parameters     256
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Te3 Te 1.0000 0.5000 0.0000 0.03289(14) Uani 1 2 d S . .
Te1 Te 1.04321(4) 0.36828(3) 0.15000(3) 0.04003(13) Uani 1 1 d . A .
P1 P 1.05090(14) 0.48895(9) 0.25423(10) 0.0310(3) Uani 1 1 d . . .
C1 C 1.0620(5) 0.4378(4) 0.3609(4) 0.0325(13) Uani 1 1 d . A .
C2 C 1.1378(6) 0.4791(4) 0.4437(4) 0.0431(15) Uani 1 1 d . . .
H2A H 1.1828 0.5334 0.4440 0.052 Uiso 1 1 calc R A .
C3 C 1.1477(7) 0.4415(5) 0.5252(5) 0.0581(19) Uani 1 1 d . A .
H3A H 1.2020 0.4691 0.5815 0.070 Uiso 1 1 calc R . .
C4 C 1.0798(8) 0.3644(5) 0.5262(5) 0.062(2) Uani 1 1 d . . .
H4A H 1.0859 0.3396 0.5828 0.074 Uiso 1 1 calc R A .
C5 C 1.0030(8) 0.3234(4) 0.4444(5) 0.060(2) Uani 1 1 d . A .
H5A H 0.9566 0.2699 0.4446 0.072 Uiso 1 1 calc R . .
C6 C 0.9937(7) 0.3599(4) 0.3621(5) 0.0516(17) Uani 1 1 d . . .
H6A H 0.9402 0.3317 0.3060 0.062 Uiso 1 1 calc R A .
C7 C 0.899(2) 0.5565(13) 0.2136(9) 0.028(7) Uiso 0.50 1 d PD A 1
C8 C 0.9013(13) 0.6398(8) 0.1817(7) 0.036(3) Uiso 0.50 1 d PD A 1
H8A H 0.9814 0.6634 0.1819 0.043 Uiso 0.50 1 calc PR A 1
C9 C 0.7880(12) 0.6901(9) 0.1488(8) 0.041(3) Uiso 0.50 1 d PD A 1
H9A H 0.7901 0.7485 0.1260 0.049 Uiso 0.50 1 calc PR A 1
C10 C 0.6737(19) 0.6578(12) 0.1483(9) 0.049(5) Uiso 0.50 1 d PD A 1
H10A H 0.5960 0.6935 0.1259 0.059 Uiso 0.50 1 calc PR A 1
C11 C 0.6701(13) 0.5694(9) 0.1818(8) 0.046(3) Uiso 0.50 1 d PD A 1
H11A H 0.5899 0.5458 0.1817 0.055 Uiso 0.50 1 calc PR A 1
C12 C 0.7852(11) 0.5182(8) 0.2146(8) 0.038(3) Uiso 0.50 1 d PD A 1
H12A H 0.7857 0.4592 0.2369 0.045 Uiso 0.50 1 calc PR A 1
C7A C 0.897(2) 0.5448(14) 0.2062(10) 0.027(7) Uiso 0.50 1 d PD A 2
C8A C 0.8897(14) 0.6383(9) 0.2149(8) 0.044(3) Uiso 0.50 1 d PD A 2
H8AA H 0.9687 0.6717 0.2443 0.053 Uiso 0.50 1 calc PR A 2
C9A C 0.7676(15) 0.6824(10) 0.1808(8) 0.050(4) Uiso 0.50 1 d PD A 2
H9AA H 0.7641 0.7455 0.1866 0.060 Uiso 0.50 1 calc PR A 2
C10A C 0.6513(16) 0.6336(11) 0.1383(9) 0.038(4) Uiso 0.50 1 d PD A 2
H10B H 0.5683 0.6633 0.1165 0.045 Uiso 0.50 1 calc PR A 2
C11A C 0.6564(12) 0.5466(8) 0.1284(8) 0.041(3) Uiso 0.50 1 d PD A 2
H11B H 0.5770 0.5140 0.0977 0.049 Uiso 0.50 1 calc PR A 2
C12A C 0.7758(11) 0.5024(8) 0.1623(7) 0.036(3) Uiso 0.50 1 d PD A 2
H12B H 0.7753 0.4393 0.1552 0.043 Uiso 0.50 1 calc PR A 2
N1 N 1.1666(4) 0.5605(3) 0.2763(3) 0.0345(11) Uani 1 1 d . A .
P2 P 1.29607(13) 0.56634(9) 0.25510(9) 0.0302(3) Uani 1 1 d . . .
C13 C 1.3815(5) 0.6660(4) 0.3146(4) 0.0337(13) Uani 1 1 d . A .
C14 C 1.5128(6) 0.6798(4) 0.3297(5) 0.0579(19) Uani 1 1 d . . .
H14A H 1.5574 0.6378 0.3072 0.069 Uiso 1 1 calc R A .
C15 C 1.5794(7) 0.7545(5) 0.3775(6) 0.074(3) Uani 1 1 d . A .
H15A H 1.6694 0.7636 0.3874 0.088 Uiso 1 1 calc R . .
C16 C 1.5167(9) 0.8148(5) 0.4102(5) 0.067(2) Uani 1 1 d . . .
H16A H 1.5626 0.8662 0.4425 0.080 Uiso 1 1 calc R A .
C17 C 1.3875(9) 0.8015(4) 0.3966(5) 0.061(2) Uani 1 1 d . A .
H17A H 1.3438 0.8432 0.4200 0.073 Uiso 1 1 calc R . .
C18 C 1.3202(6) 0.7270(4) 0.3487(4) 0.0435(15) Uani 1 1 d . . .
H18A H 1.2304 0.7182 0.3394 0.052 Uiso 1 1 calc R A .
C19 C 1.4018(14) 0.4818(10) 0.3088(12) 0.028(6) Uiso 0.50 1 d PD A 1
C20 C 1.4721(10) 0.4289(7) 0.2701(8) 0.028(3) Uiso 0.50 1 d PD A 1
H20A H 1.4572 0.4388 0.2077 0.034 Uiso 0.50 1 calc PR A 1
C21 C 1.5626(11) 0.3622(8) 0.3183(8) 0.039(3) Uiso 0.50 1 d PD A 1
H21A H 1.6091 0.3285 0.2901 0.047 Uiso 0.50 1 calc PR A 1
C22 C 1.5818(14) 0.3474(9) 0.4099(10) 0.037(4) Uiso 0.50 1 d PD A 1
H22A H 1.6397 0.3010 0.4434 0.045 Uiso 0.50 1 calc PR A 1
C23 C 1.5222(13) 0.3956(10) 0.4500(11) 0.055(4) Uiso 0.50 1 d PD A 1
H23A H 1.5412 0.3858 0.5130 0.067 Uiso 0.50 1 calc PR A 1
C24 C 1.4316(12) 0.4612(8) 0.4027(9) 0.040(3) Uiso 0.50 1 d PD A 1
H24A H 1.3878 0.4935 0.4339 0.048 Uiso 0.50 1 calc PR A 1
C19A C 1.4203(16) 0.4710(9) 0.3069(11) 0.026(6) Uiso 0.50 1 d PD A 2
C20A C 1.5180(12) 0.4548(8) 0.2756(8) 0.040(3) Uiso 0.50 1 d PD A 2
H20B H 1.5215 0.4862 0.2247 0.049 Uiso 0.50 1 calc PR A 2
C21A C 1.6114(13) 0.3902(8) 0.3224(8) 0.044(3) Uiso 0.50 1 d PD A 2
H21B H 1.6796 0.3765 0.3022 0.053 Uiso 0.50 1 calc PR A 2
C22A C 1.6078(14) 0.3471(9) 0.3945(9) 0.035(4) Uiso 0.50 1 d PD A 2
H22B H 1.6753 0.3051 0.4262 0.042 Uiso 0.50 1 calc PR A 2
C23A C 1.5015(13) 0.3634(9) 0.4261(9) 0.044(3) Uiso 0.50 1 d PD A 2
H23B H 1.4964 0.3308 0.4759 0.053 Uiso 0.50 1 calc PR A 2
C24A C 1.4084(12) 0.4285(8) 0.3801(8) 0.039(3) Uiso 0.50 1 d PD A 2
H24C H 1.3388 0.4431 0.3986 0.047 Uiso 0.50 1 calc PR A 2
Te2 Te 1.26616(4) 0.58511(3) 0.09596(3) 0.04162(13) Uani 1 1 d . A .


_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
Te3 Te1 2.9806(6) 3_765 ?
Te3 Te1 2.9806(6) . ?
Te3 Te2 2.9978(9) . ?
Te3 Te2 2.9978(9) 3_765 ?
Te1 P1 2.4279(16) . ?
P1 N1 1.593(5) . ?
P1 C7A 1.77(2) . ?
P1 C1 1.819(6) . ?
P1 C7 1.84(2) . ?
C1 C6 1.391(8) . ?
C1 C2 1.391(8) . ?
C2 C3 1.376(9) . ?
C3 C4 1.378(10) . ?
C4 C5 1.381(10) . ?
C5 C6 1.383(9) . ?
C7 C8 1.35(2) . ?
C7 C12 1.38(2) . ?
C8 C9 1.371(18) . ?
C9 C10 1.35(2) . ?
C10 C11 1.43(2) . ?
C11 C12 1.393(17) . ?
C7A C12A 1.39(3) . ?
C7A C8A 1.41(3) . ?
C8A C9A 1.40(2) . ?
C9A C10A 1.39(2) . ?
C10A C11A 1.31(2) . ?
C11A C12A 1.376(16) . ?
N1 P2 1.594(5) . ?
P2 C19 1.700(18) . ?
P2 C13 1.815(6) . ?
P2 C19A 1.920(18) . ?
P2 Te2 2.4331(15) . ?
C13 C18 1.370(8) . ?
C13 C14 1.384(8) . ?
C14 C15 1.385(9) . ?
C15 C16 1.360(11) . ?
C16 C17 1.368(11) . ?
C17 C18 1.385(9) . ?
C19 C20 1.41(2) . ?
C19 C24 1.43(2) . ?
C20 C21 1.402(16) . ?
C21 C22 1.402(19) . ?
C22 C23 1.30(2) . ?
C23 C24 1.39(2) . ?
C19A C20A 1.37(2) . ?
C19A C24A 1.38(2) . ?
C20A C21A 1.392(18) . ?
C21A C22A 1.33(2) . ?
C22A C23A 1.47(2) . ?
C23A C24A 1.392(18) . ?

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
Te1 Te3 Te1 180.0 3_765 . ?
Te1 Te3 Te2 93.51(3) . . ?
Te1 Te3 Te2 86.49(3) . 3_765 ?
Te2 Te3 Te2 180.0 . 3_765 ?
P1 Te1 Te3 90.33(4) . . ?
N1 P1 C7A 109.0(7) . . ?
N1 P1 C1 109.0(3) . . ?
C7A P1 C1 107.3(5) . . ?
N1 P1 C7 104.3(6) . . ?
C1 P1 C7 105.7(5) . . ?
N1 P1 Te1 117.18(18) . . ?
C7A P1 Te1 106.8(6) . . ?
C1 P1 Te1 107.13(19) . . ?
C7 P1 Te1 112.9(4) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 P1 121.9(5) . . ?
C2 C1 P1 119.1(4) . . ?
C3 C2 C1 120.1(6) . . ?
C2 C3 C4 120.9(7) . . ?
C3 C4 C5 119.5(6) . . ?
C4 C5 C6 120.1(7) . . ?
C5 C6 C1 120.5(6) . . ?
C8 C7 C12 122.9(18) . . ?
C8 C7 P1 118.9(15) . . ?
C12 C7 P1 118.1(13) . . ?
C7 C8 C9 119.7(15) . . ?
C10 C9 C8 120.9(14) . . ?
C9 C10 C11 119.6(15) . . ?
C12 C11 C10 119.3(13) . . ?
C7 C12 C11 117.5(14) . . ?
C12A C7A C8A 115.0(17) . . ?
C12A C7A P1 124.5(15) . . ?
C8A C7A P1 120.4(15) . . ?
C9A C8A C7A 120.8(15) . . ?
C10A C9A C8A 119.8(13) . . ?
C11A C10A C9A 120.1(14) . . ?
C10A C11A C12A 120.6(13) . . ?
C11A C12A C7A 123.7(13) . . ?
P1 N1 P2 134.1(3) . . ?
N1 P2 C19 110.2(6) . . ?
N1 P2 C13 104.9(3) . . ?
C19 P2 C13 103.8(4) . . ?
N1 P2 C19A 114.5(5) . . ?
C13 P2 C19A 104.7(3) . . ?
N1 P2 Te2 117.66(18) . . ?
C19 P2 Te2 112.9(6) . . ?
C13 P2 Te2 105.90(19) . . ?
C19A P2 Te2 108.0(5) . . ?
C18 C13 C14 118.6(6) . . ?
C18 C13 P2 121.2(4) . . ?
C14 C13 P2 120.2(5) . . ?
C13 C14 C15 120.3(7) . . ?
C16 C15 C14 120.4(7) . . ?
C15 C16 C17 119.9(7) . . ?
C16 C17 C18 120.0(7) . . ?
C13 C18 C17 120.8(6) . . ?
C20 C19 C24 113.4(14) . . ?
C20 C19 P2 125.8(13) . . ?
C24 C19 P2 120.8(13) . . ?
C21 C20 C19 123.8(12) . . ?
C22 C21 C20 117.4(12) . . ?
C23 C22 C21 121.6(15) . . ?
C22 C23 C24 121.4(15) . . ?
C23 C24 C19 122.3(15) . . ?
C20A C19A C24A 125.2(15) . . ?
C20A C19A P2 120.2(12) . . ?
C24A C19A P2 114.4(12) . . ?
C19A C20A C21A 116.6(14) . . ?
C22A C21A C20A 121.9(14) . . ?
C21A C22A C23A 121.1(13) . . ?
C24A C23A C22A 117.3(12) . . ?
C19A C24A C23A 117.9(14) . . ?
P2 Te2 Te3 100.37(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_6
_database_code_depnum_ccdc_archive 'CCDC 1029249'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C42 H87 N8 P4 Rh Te5'
_chemical_formula_moiety         'C42 H87 N8 P4 Rh Te5'
_chemical_formula_weight         1569.00
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.980(3)
_cell_length_b                   19.756(4)
_cell_length_c                   18.904(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.606(4)
_cell_angle_gamma                90.0000
_cell_volume                     5939(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6087
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040.00
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.972

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            79608
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         25.326
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10824
_reflns_number_gt                7456
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1352
_refine_ls_number_restraints     42
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10824
_refine_ls_number_parameters     569
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0782P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.009
_refine_diff_density_max         2.70
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.10821(4) 0.21584(3) 0.09977(3) 0.02917(15) Uani 1 4 0 d . . .
Te2 Te 0.24259(3) 0.34330(3) 0.27023(3) 0.02760(14) Uani 1 4 0 d . . .
Te3 Te 0.31032(4) 0.10078(3) 0.09722(3) 0.03006(15) Uani 1 4 0 d . . .
Te4 Te 0.45330(3) 0.20686(2) 0.25651(3) 0.02586(14) Uani 1 4 0 d . . .
Te5 Te 0.24956(3) 0.21695(3) 0.20121(3) 0.02517(14) Uani 1 4 0 d . . .
Rh1 Rh 0.37433(4) 0.22406(3) 0.12732(3) 0.02428(16) Uani 1 4 0 d . . .
P1 P 0.01060(14) 0.28617(10) 0.16502(12) 0.0267(5) Uani 1 4 0 d . . .
P2 P 0.08629(14) 0.35686(10) 0.26252(11) 0.0257(5) Uani 1 4 0 d . . .
P3 P 0.37632(14) 0.01826(10) 0.18641(12) 0.0256(5) Uani 1 4 0 d . . .
P4 P 0.46815(15) 0.08281(10) 0.27976(13) 0.0309(5) Uani 1 4 0 d . . .
N1 N -0.0818(5) 0.2821(4) 0.1400(4) 0.0351(18) Uani 1 4 0 d . . .
N2 N 0.0528(4) 0.4068(4) 0.3133(4) 0.0319(17) Uani 1 4 0 d . . .
N3 N 0.0537(4) 0.3637(3) 0.1747(4) 0.0285(16) Uani 1 4 0 d . . .
N4 N 0.0459(4) 0.2775(3) 0.2525(3) 0.0254(15) Uani 1 4 0 d . . .
N5 N 0.3548(5) -0.0566(3) 0.1764(4) 0.0330(17) Uani 1 4 0 d . . .
N6 N 0.5249(6) 0.0616(4) 0.3454(5) 0.057(3) Uani 1 4 0 d . . .
N7 N 0.3685(4) 0.0527(3) 0.2681(3) 0.0247(15) Uani 1 4 0 d . . .
N8 N 0.4790(5) 0.0421(4) 0.2031(4) 0.0357(18) Uani 1 4 0 d . . .
C1 C -0.1459(6) 0.2468(5) 0.0930(5) 0.041(2) Uani 1 4 0 d . . .
C2 C -0.1989(7) 0.3010(6) 0.0525(7) 0.066(4) Uani 1 4 0 d . . .
C3 C -0.1055(7) 0.2017(8) 0.0397(7) 0.079(4) Uani 1 4 0 d . . .
C4 C -0.1998(6) 0.2052(5) 0.1364(6) 0.053(3) Uani 1 4 0 d . . .
C5 C 0.0746(6) 0.4529(4) 0.3731(5) 0.035(2) Uani 1 4 0 d . . .
C6 C 0.0125(8) 0.5094(5) 0.3644(7) 0.066(3) Uani 1 4 0 d . . .
C7 C 0.1630(8) 0.4795(8) 0.3741(8) 0.083(5) Uani 1 4 0 d . . .
C8 C 0.0656(11) 0.4165(6) 0.4426(6) 0.089(5) Uani 1 4 0 d . . .
C9 C 0.0391(6) 0.4260(4) 0.1292(5) 0.033(2) Uani 1 4 0 d . . .
C10 C 0.1101(6) 0.4753(4) 0.1464(5) 0.038(2) Uani 1 4 0 d . . .
C11 C -0.0446(6) 0.4574(5) 0.1441(5) 0.039(2) Uani 1 4 0 d . . .
C12 C 0.0359(7) 0.4046(5) 0.0516(5) 0.040(2) Uani 1 4 0 d . . .
C13 C 0.0193(5) 0.2293(4) 0.3067(4) 0.0280(19) Uani 1 4 0 d . . .
C14 C 0.0082(6) 0.1591(4) 0.2725(5) 0.035(2) Uani 1 4 0 d . . .
C15 C 0.0870(6) 0.2255(5) 0.3683(5) 0.036(2) Uani 1 4 0 d . . .
C16 C -0.0641(6) 0.2530(5) 0.3317(5) 0.037(2) Uani 1 4 0 d . . .
C17 C 0.3030(7) -0.1014(4) 0.1293(5) 0.043(3) Uani 1 4 0 d . . .
C18 C 0.2098(8) -0.0883(8) 0.1333(8) 0.085(5) Uani 1 4 0 d . . .
C19 C 0.3180(8) -0.0893(6) 0.0510(6) 0.061(3) Uani 1 4 0 d . . .
C20 C 0.3256(11) -0.1714(6) 0.1490(8) 0.096(5) Uani 1 4 0 d . . .
C21 C 0.5917(7) 0.0926(5) 0.3910(6) 0.109(7) Uani 1 4 0 d . . .
C22 C 0.6466(7) 0.0362(5) 0.4276(6) 0.070(4) Uani 1 4 0 d . . .
C23 C 0.6493(14) 0.1397(8) 0.3507(11) 0.253(4) Uani 1 4 0 d . . .
C24 C 0.5520(13) 0.1343(8) 0.4481(11) 0.242(4) Uani 1 4 0 d . . .
C25 C 0.3069(6) 0.0367(4) 0.3203(5) 0.034(2) Uani 1 4 0 d . . .
C26 C 0.2196(6) 0.0339(5) 0.2815(5) 0.041(2) Uani 1 4 0 d . . .
C27 C 0.3279(7) -0.0315(5) 0.3555(6) 0.047(3) Uani 1 4 0 d . . .
C28 C 0.3087(8) 0.0937(5) 0.3745(6) 0.056(3) Uani 1 4 0 d . . .
C29 C 0.5490(5) 0.0322(4) 0.1565(5) 0.049(3) Uani 1 4 0 d . . .
C30 C 0.5128(10) 0.0074(7) 0.0810(6) 0.128(3) Uani 1 4 0 d . . .
C31 C 0.5982(10) 0.0986(5) 0.1480(9) 0.129(3) Uani 1 4 0 d . . .
C32 C 0.6093(10) -0.0221(6) 0.1906(9) 0.166(3) Uani 1 4 0 d . . .
C33 C 0.3487(6) 0.3176(4) 0.0660(5) 0.030(2) Uani 1 4 0 d . . .
C34 C 0.3563(6) 0.2621(4) 0.0185(4) 0.034(2) Uani 1 4 0 d . . .
C35 C 0.4405(6) 0.2372(4) 0.0290(5) 0.036(2) Uani 1 4 0 d . . .
C36 C 0.4854(6) 0.2756(4) 0.0842(5) 0.036(2) Uani 1 4 0 d . . .
C37 C 0.4286(5) 0.3241(4) 0.1090(5) 0.0298(19) Uani 1 4 0 d . . .
C38 C 0.2749(6) 0.3639(5) 0.0681(5) 0.036(2) Uani 1 4 0 d . . .
C39 C 0.2911(7) 0.2401(5) -0.0397(5) 0.046(3) Uani 1 4 0 d . . .
C40 C 0.4751(8) 0.1847(5) -0.0188(5) 0.050(3) Uani 1 4 0 d . . .
C41 C 0.5760(6) 0.2719(5) 0.1101(6) 0.051(3) Uani 1 4 0 d . . .
C42 C 0.4510(6) 0.3787(4) 0.1629(5) 0.035(2) Uani 1 4 0 d . . .
H2A H -0.16298 0.32859 0.02486 0.0793 Uiso 1 4 0 calc R . .
H2B H -0.2251 0.32985 0.08631 0.0793 Uiso 1 4 0 calc R . .
H2C H -0.24278 0.27929 0.0204 0.0793 Uiso 1 4 0 calc R . .
H3A H -0.07088 0.16704 0.06547 0.0952 Uiso 1 4 0 calc R . .
H3B H -0.07025 0.22948 0.01159 0.0952 Uiso 1 4 0 calc R . .
H3C H -0.1497 0.17985 0.00807 0.0952 Uiso 1 4 0 calc R . .
H4A H -0.22206 0.23381 0.17259 0.0634 Uiso 1 4 0 calc R . .
H4B H -0.16623 0.16852 0.15973 0.0634 Uiso 1 4 0 calc R . .
H4C H -0.24661 0.18589 0.10551 0.0634 Uiso 1 4 0 calc R . .
H6A H -0.04457 0.4911 0.36327 0.0786 Uiso 1 4 0 calc R . .
H6B H 0.01884 0.53337 0.31982 0.0786 Uiso 1 4 0 calc R . .
H6C H 0.02262 0.5409 0.40436 0.0786 Uiso 1 4 0 calc R . .
H7A H 0.17 0.50188 0.32875 0.1000 Uiso 1 4 0 calc R . .
H7B H 0.2029 0.4419 0.38118 0.1000 Uiso 1 4 0 calc R . .
H7C H 0.17364 0.51216 0.41297 0.1000 Uiso 1 4 0 calc R . .
H8A H 0.10373 0.37761 0.44693 0.1065 Uiso 1 4 0 calc R . .
H8B H 0.0075 0.4009 0.44343 0.1065 Uiso 1 4 0 calc R . .
H8C H 0.07973 0.44768 0.48233 0.1065 Uiso 1 4 0 calc R . .
H10A H 0.16357 0.45358 0.13872 0.0460 Uiso 1 4 0 calc R . .
H10B H 0.11113 0.48952 0.19611 0.0460 Uiso 1 4 0 calc R . .
H10C H 0.10171 0.51505 0.11538 0.0460 Uiso 1 4 0 calc R . .
H11A H -0.04248 0.46983 0.19446 0.0472 Uiso 1 4 0 calc R . .
H11B H -0.09 0.42465 0.13275 0.0472 Uiso 1 4 0 calc R . .
H11C H -0.05516 0.49798 0.11476 0.0472 Uiso 1 4 0 calc R . .
H12A H -0.01174 0.374 0.04025 0.0476 Uiso 1 4 0 calc R . .
H12B H 0.08828 0.38136 0.04342 0.0476 Uiso 1 4 0 calc R . .
H12C H 0.02921 0.44479 0.02113 0.0476 Uiso 1 4 0 calc R . .
H14A H 0.06159 0.14443 0.25607 0.0414 Uiso 1 4 0 calc R . .
H14B H -0.03491 0.16138 0.23191 0.0414 Uiso 1 4 0 calc R . .
H14C H -0.00924 0.12677 0.30745 0.0414 Uiso 1 4 0 calc R . .
H15A H 0.09622 0.27053 0.38925 0.0428 Uiso 1 4 0 calc R . .
H15B H 0.13938 0.20911 0.35125 0.0428 Uiso 1 4 0 calc R . .
H15C H 0.06942 0.19422 0.40429 0.0428 Uiso 1 4 0 calc R . .
H16A H -0.10574 0.25858 0.29048 0.0447 Uiso 1 4 0 calc R . .
H16B H -0.05573 0.29634 0.35657 0.0447 Uiso 1 4 0 calc R . .
H16C H -0.08427 0.21923 0.36401 0.0447 Uiso 1 4 0 calc R . .
H18A H 0.19561 -0.0428 0.1153 0.1023 Uiso 1 4 0 calc R . .
H18B H 0.19693 -0.09185 0.18278 0.1023 Uiso 1 4 0 calc R . .
H18C H 0.17682 -0.12186 0.10433 0.1023 Uiso 1 4 0 calc R . .
H19A H 0.3781 -0.09406 0.04544 0.0729 Uiso 1 4 0 calc R . .
H19B H 0.29943 -0.04358 0.03682 0.0729 Uiso 1 4 0 calc R . .
H19C H 0.28612 -0.1226 0.02083 0.0729 Uiso 1 4 0 calc R . .
H20A H 0.31344 -0.17975 0.19804 0.1158 Uiso 1 4 0 calc R . .
H20B H 0.38563 -0.17843 0.14504 0.1158 Uiso 1 4 0 calc R . .
H20C H 0.29268 -0.20259 0.117 0.1158 Uiso 1 4 0 calc R . .
H22A H 0.68238 0.05533 0.46773 0.0845 Uiso 1 4 0 calc R . .
H22B H 0.68203 0.01644 0.39345 0.0845 Uiso 1 4 0 calc R . .
H22C H 0.61044 0.00107 0.44482 0.0845 Uiso 1 4 0 calc R . .
H23A H 0.62578 0.18556 0.34816 0.3041 Uiso 1 4 0 calc R . .
H23B H 0.65257 0.12236 0.30246 0.3041 Uiso 1 4 0 calc R . .
H23C H 0.70576 0.14083 0.37607 0.3041 Uiso 1 4 0 calc R . .
H24A H 0.51872 0.10432 0.47576 0.2898 Uiso 1 4 0 calc R . .
H24B H 0.51543 0.1693 0.42502 0.2898 Uiso 1 4 0 calc R . .
H24C H 0.59653 0.15563 0.47976 0.2898 Uiso 1 4 0 calc R . .
H26A H 0.21836 0.00017 0.2434 0.0495 Uiso 1 4 0 calc R . .
H26B H 0.20486 0.07839 0.26112 0.0495 Uiso 1 4 0 calc R . .
H26C H 0.17912 0.02124 0.31494 0.0495 Uiso 1 4 0 calc R . .
H27A H 0.38454 -0.02979 0.38053 0.0568 Uiso 1 4 0 calc R . .
H27B H 0.32557 -0.06698 0.31914 0.0568 Uiso 1 4 0 calc R . .
H27C H 0.28706 -0.04156 0.38952 0.0568 Uiso 1 4 0 calc R . .
H28A H 0.29696 0.13679 0.34984 0.0670 Uiso 1 4 0 calc R . .
H28B H 0.36436 0.09562 0.40124 0.0670 Uiso 1 4 0 calc R . .
H28C H 0.26597 0.08535 0.40726 0.0670 Uiso 1 4 0 calc R . .
H30A H 0.47639 0.04253 0.05799 0.1530 Uiso 1 4 0 calc R . .
H30B H 0.48013 -0.03408 0.08562 0.1530 Uiso 1 4 0 calc R . .
H30C H 0.55924 -0.00182 0.05216 0.1530 Uiso 1 4 0 calc R . .
H31A H 0.63486 0.09333 0.10971 0.1550 Uiso 1 4 0 calc R . .
H31B H 0.63236 0.1089 0.19255 0.1550 Uiso 1 4 0 calc R . .
H31C H 0.55849 0.13569 0.13625 0.1550 Uiso 1 4 0 calc R . .
H32A H 0.6316 -0.00724 0.23822 0.1996 Uiso 1 4 0 calc R . .
H32B H 0.65576 -0.02877 0.16118 0.1996 Uiso 1 4 0 calc R . .
H32C H 0.57876 -0.0648 0.19421 0.1996 Uiso 1 4 0 calc R . .
H38A H 0.22339 0.33985 0.05046 0.0428 Uiso 1 4 0 calc R . .
H38B H 0.28224 0.40345 0.03804 0.0428 Uiso 1 4 0 calc R . .
H38C H 0.27073 0.37867 0.1171 0.0428 Uiso 1 4 0 calc R . .
H39A H 0.30169 0.26238 -0.0843 0.0553 Uiso 1 4 0 calc R . .
H39B H 0.23508 0.25268 -0.02717 0.0553 Uiso 1 4 0 calc R . .
H39C H 0.29398 0.1909 -0.04563 0.0553 Uiso 1 4 0 calc R . .
H40A H 0.52857 0.16722 0.00393 0.0596 Uiso 1 4 0 calc R . .
H40B H 0.48437 0.20542 -0.06444 0.0596 Uiso 1 4 0 calc R . .
H40C H 0.43488 0.14736 -0.02669 0.0596 Uiso 1 4 0 calc R . .
H41A H 0.60371 0.31424 0.09872 0.0608 Uiso 1 4 0 calc R . .
H41B H 0.60201 0.234 0.08705 0.0608 Uiso 1 4 0 calc R . .
H41C H 0.58203 0.26512 0.16173 0.0608 Uiso 1 4 0 calc R . .
H42A H 0.47475 0.41751 0.13951 0.0422 Uiso 1 4 0 calc R . .
H42B H 0.49248 0.36127 0.20004 0.0422 Uiso 1 4 0 calc R . .
H42C H 0.40036 0.39291 0.18425 0.0422 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 Te5 2.8167(9) yes . .
Te1 P1 2.502(2) yes . .
Te2 Te5 2.8238(10) yes . .
Te2 P2 2.502(2) yes . .
Te3 Te5 3.2322(9) yes . .
Te3 Rh1 2.6810(10) yes . .
Te3 P3 2.503(2) yes . .
Te4 Rh1 2.6590(9) yes . .
Te4 P4 2.497(2) yes . .
Te5 Rh1 2.5476(9) yes . .
Rh1 C33 2.198(8) yes . .
Rh1 C34 2.183(8) yes . .
Rh1 C35 2.242(10) yes . .
Rh1 C36 2.266(10) yes . .
Rh1 C37 2.199(9) yes . .
P1 P2 2.525(3) yes . .
P1 N1 1.508(8) yes . .
P1 N3 1.681(7) yes . .
P1 N4 1.704(7) yes . .
P2 N2 1.511(8) yes . .
P2 N3 1.695(7) yes . .
P2 N4 1.699(7) yes . .
P3 P4 2.527(3) yes . .
P3 N5 1.526(7) yes . .
P3 N7 1.702(7) yes . .
P3 N8 1.707(8) yes . .
P4 N6 1.523(9) yes . .
P4 N7 1.694(7) yes . .
P4 N8 1.682(8) yes . .
N1 C1 1.466(12) yes . .
N2 C5 1.465(11) yes . .
N3 C9 1.507(11) yes . .
N4 C13 1.491(11) yes . .
N5 C17 1.455(12) yes . .
N6 C21 1.441(14) yes . .
N7 C25 1.494(12) yes . .
N8 C29 1.502(12) yes . .
C1 C2 1.524(15) yes . .
C1 C3 1.533(17) yes . .
C1 C4 1.493(15) yes . .
C5 C6 1.492(15) yes . .
C5 C7 1.506(16) yes . .
C5 C8 1.516(15) yes . .
C9 C10 1.508(12) yes . .
C9 C11 1.526(13) yes . .
C9 C12 1.522(12) yes . .
C13 C14 1.533(12) yes . .
C13 C15 1.512(12) yes . .
C13 C16 1.530(13) yes . .
C17 C18 1.521(17) yes . .
C17 C19 1.542(15) yes . .
C17 C20 1.467(15) yes . .
C21 C22 1.540(14) yes . .
C21 C23 1.56(2) yes . .
C21 C24 1.54(2) yes . .
C25 C26 1.512(13) yes . .
C25 C27 1.525(13) yes . .
C25 C28 1.520(13) yes . .
C29 C30 1.564(15) yes . .
C29 C31 1.546(14) yes . .
C29 C32 1.541(16) yes . .
C33 C34 1.430(12) yes . .
C33 C37 1.451(12) yes . .
C33 C38 1.495(13) yes . .
C34 C35 1.428(14) yes . .
C34 C39 1.504(13) yes . .
C35 C36 1.427(13) yes . .
C35 C40 1.515(14) yes . .
C36 C37 1.430(13) yes . .
C36 C41 1.483(14) yes . .
C37 C42 1.502(12) yes . .
C2 H2A 0.980 no . .
C2 H2B 0.980 no . .
C2 H2C 0.980 no . .
C3 H3A 0.980 no . .
C3 H3B 0.980 no . .
C3 H3C 0.980 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Te5 Te1 P1 99.04(6) yes . . .
Te5 Te2 P2 98.74(5) yes . . .
Te5 Te3 Rh1 49.98(2) yes . . .
Te5 Te3 P3 100.64(6) yes . . .
Rh1 Te3 P3 108.77(5) yes . . .
Rh1 Te4 P4 108.39(6) yes . . .
Te1 Te5 Te2 104.85(2) yes . . .
Te1 Te5 Te3 81.31(2) yes . . .
Te1 Te5 Rh1 104.22(3) yes . . .
Te2 Te5 Te3 159.46(3) yes . . .
Te2 Te5 Rh1 105.84(3) yes . . .
Te3 Te5 Rh1 53.70(2) yes . . .
Te3 Rh1 Te4 102.47(3) yes . . .
Te3 Rh1 Te5 76.32(3) yes . . .
Te3 Rh1 C33 127.2(2) yes . . .
Te3 Rh1 C34 95.8(2) yes . . .
Te3 Rh1 C35 97.5(2) yes . . .
Te3 Rh1 C36 128.9(2) yes . . .
Te3 Rh1 C37 158.6(2) yes . . .
Te4 Rh1 Te5 79.40(3) yes . . .
Te4 Rh1 C33 129.7(2) yes . . .
Te4 Rh1 C34 156.5(2) yes . . .
Te4 Rh1 C35 123.8(2) yes . . .
Te4 Rh1 C36 94.0(2) yes . . .
Te4 Rh1 C37 95.8(2) yes . . .
Te5 Rh1 C33 102.7(2) yes . . .
Te5 Rh1 C34 119.8(3) yes . . .
Te5 Rh1 C35 156.8(2) yes . . .
Te5 Rh1 C36 154.8(2) yes . . .
Te5 Rh1 C37 118.5(2) yes . . .
C33 Rh1 C34 38.1(3) yes . . .
C33 Rh1 C35 62.9(3) yes . . .
C33 Rh1 C36 62.9(3) yes . . .
C33 Rh1 C37 38.5(3) yes . . .
C34 Rh1 C35 37.6(3) yes . . .
C34 Rh1 C36 62.8(3) yes . . .
C34 Rh1 C37 63.9(3) yes . . .
C35 Rh1 C36 36.9(3) yes . . .
C35 Rh1 C37 62.6(3) yes . . .
C36 Rh1 C37 37.3(3) yes . . .
Te1 P1 P2 112.94(10) yes . . .
Te1 P1 N1 117.0(3) yes . . .
Te1 P1 N3 106.9(3) yes . . .
Te1 P1 N4 105.0(2) yes . . .
P2 P1 N1 130.0(3) yes . . .
N1 P1 N3 117.4(4) yes . . .
N1 P1 N4 121.4(4) yes . . .
N3 P1 N4 83.8(3) yes . . .
Te2 P2 P1 112.80(10) yes . . .
Te2 P2 N2 116.5(3) yes . . .
Te2 P2 N3 106.0(3) yes . . .
Te2 P2 N4 105.9(2) yes . . .
P1 P2 N2 130.6(3) yes . . .
N2 P2 N3 118.4(4) yes . . .
N2 P2 N4 121.3(4) yes . . .
N3 P2 N4 83.5(3) yes . . .
Te3 P3 P4 108.63(9) yes . . .
Te3 P3 N5 118.2(3) yes . . .
Te3 P3 N7 106.7(2) yes . . .
Te3 P3 N8 106.2(3) yes . . .
P4 P3 N5 133.1(3) yes . . .
P4 P3 N7 41.8(2) yes . . .
P4 P3 N8 41.4(3) yes . . .
N5 P3 N7 117.6(4) yes . . .
N5 P3 N8 119.4(4) yes . . .
N7 P3 N8 82.9(4) yes . . .
Te4 P4 P3 109.49(10) yes . . .
Te4 P4 N6 116.9(3) yes . . .
Te4 P4 N7 104.5(2) yes . . .
Te4 P4 N8 109.5(3) yes . . .
P3 P4 N6 133.5(3) yes . . .
N6 P4 N7 119.1(4) yes . . .
N6 P4 N8 117.8(4) yes . . .
N7 P4 N8 83.9(3) yes . . .
P1 N1 C1 145.1(7) yes . . .
P2 N2 C5 145.4(6) yes . . .
P1 N3 P2 96.8(4) yes . . .
P1 N3 C9 130.0(5) yes . . .
P2 N3 C9 129.8(5) yes . . .
P1 N4 P2 95.8(3) yes . . .
P1 N4 C13 129.9(5) yes . . .
P2 N4 C13 130.1(5) yes . . .
P3 N5 C17 140.6(6) yes . . .
P4 N6 C21 135.8(7) yes . . .
P3 N7 P4 96.2(4) yes . . .
P3 N7 C25 128.7(5) yes . . .
P4 N7 C25 131.3(5) yes . . .
P3 N8 P4 96.5(4) yes . . .
P3 N8 C29 127.8(6) yes . . .
P4 N8 C29 135.5(6) yes . . .
N1 C1 C2 106.9(8) yes . . .
N1 C1 C3 111.1(8) yes . . .
N1 C1 C4 109.6(8) yes . . .
C2 C1 C3 109.1(9) yes . . .
C2 C1 C4 109.9(8) yes . . .
C3 C1 C4 110.1(9) yes . . .
N2 C5 C6 105.9(8) yes . . .
N2 C5 C7 112.3(9) yes . . .
N2 C5 C8 109.8(8) yes . . .
C6 C5 C7 110.6(9) yes . . .
C6 C5 C8 109.3(10) yes . . .
C7 C5 C8 108.8(10) yes . . .
N3 C9 C10 109.5(7) yes . . .
N3 C9 C11 108.4(7) yes . . .
N3 C9 C12 108.3(7) yes . . .
C10 C9 C11 110.6(7) yes . . .
C10 C9 C12 109.9(8) yes . . .
C11 C9 C12 110.1(7) yes . . .
N4 C13 C14 108.4(7) yes . . .
N4 C13 C15 109.2(7) yes . . .
N4 C13 C16 109.4(7) yes . . .
C14 C13 C15 108.9(7) yes . . .
C14 C13 C16 109.8(7) yes . . .
C15 C13 C16 111.0(7) yes . . .
N5 C17 C18 111.6(9) yes . . .
N5 C17 C19 111.2(8) yes . . .
N5 C17 C20 107.8(9) yes . . .
C18 C17 C19 105.4(9) yes . . .
C18 C17 C20 111.4(11) yes . . .
C19 C17 C20 109.4(10) yes . . .
N6 C21 C22 108.5(8) yes . . .
N6 C21 C23 113.6(11) yes . . .
N6 C21 C24 108.3(11) yes . . .
C22 C21 C23 108.3(11) yes . . .
C22 C21 C24 109.1(11) yes . . .
C23 C21 C24 109.1(11) yes . . .
N7 C25 C26 108.9(7) yes . . .
N7 C25 C27 110.1(8) yes . . .
N7 C25 C28 108.6(7) yes . . .
C26 C25 C27 109.4(8) yes . . .
C26 C25 C28 108.0(8) yes . . .
C27 C25 C28 111.8(8) yes . . .
N8 C29 C30 110.2(8) yes . . .
N8 C29 C31 111.5(8) yes . . .
N8 C29 C32 108.4(9) yes . . .
C30 C29 C31 108.5(10) yes . . .
C30 C29 C32 108.9(9) yes . . .
C31 C29 C32 109.3(9) yes . . .
Rh1 C33 C34 70.4(5) yes . . .
Rh1 C33 C37 70.8(5) yes . . .
Rh1 C33 C38 127.4(6) yes . . .
C34 C33 C37 107.2(8) yes . . .
C34 C33 C38 126.9(8) yes . . .
C37 C33 C38 125.8(7) yes . . .
Rh1 C34 C33 71.5(5) yes . . .
Rh1 C34 C35 73.4(5) yes . . .
Rh1 C34 C39 127.4(6) yes . . .
C33 C34 C35 108.3(7) yes . . .
C33 C34 C39 125.9(8) yes . . .
C35 C34 C39 125.3(8) yes . . .
Rh1 C35 C34 69.0(5) yes . . .
Rh1 C35 C36 72.5(6) yes . . .
Rh1 C35 C40 130.1(6) yes . . .
C34 C35 C36 108.6(8) yes . . .
C34 C35 C40 123.2(8) yes . . .
C36 C35 C40 127.8(9) yes . . .
Rh1 C36 C35 70.6(5) yes . . .
Rh1 C36 C37 68.8(5) yes . . .
Rh1 C36 C41 129.3(7) yes . . .
C35 C36 C37 107.8(8) yes . . .
C35 C36 C41 128.4(9) yes . . .
C37 C36 C41 123.7(8) yes . . .
Rh1 C37 C33 70.7(5) yes . . .
Rh1 C37 C36 73.9(5) yes . . .
Rh1 C37 C42 127.6(6) yes . . .
C33 C37 C36 108.0(7) yes . . .
C33 C37 C42 125.6(8) yes . . .
C36 C37 C42 125.9(8) yes . . .
C1 C2 H2A 109.474 no . . .
C1 C2 H2B 109.481 no . . .
C1 C2 H2C 109.478 no . . .
H2A C2 H2B 109.462 no . . .
H2A C2 H2C 109.463 no . . .
H2B C2 H2C 109.469 no . . .
C1 C3 H3A 109.472 no . . .
C1 C3 H3B 109.472 no . . .
C1 C3 H3C 109.471 no . . .
H3A C3 H3B 109.479 no . . .
H3A C3 H3C 109.455 no . . .
H3B C3 H3C 109.478 no . . .
C1 C4 H4A 109.473 no . . .
C1 C4 H4B 109.465 no . . .
C1 C4 H4C 109.473 no . . .
H4A C4 H4B 109.480 no . . .
H4A C4 H4C 109.476 no . . .
H4B C4 H4C 109.461 no . . .
C5 C6 H6A 109.469 no . . .
C5 C6 H6B 109.460 no . . .
C5 C6 H6C 109.469 no . . .
H6A C6 H6B 109.470 no . . .
H6A C6 H6C 109.487 no . . .
H6B C6 H6C 109.472 no . . .
C5 C7 H7A 109.476 no . . .
C5 C7 H7B 109.472 no . . .
C5 C7 H7C 109.476 no . . .
H7A C7 H7B 109.463 no . . .
H7A C7 H7C 109.471 no . . .
H7B C7 H7C 109.470 no . . .
C5 C8 H8A 109.462 no . . .
C5 C8 H8B 109.467 no . . .
C5 C8 H8C 109.472 no . . .
H8A C8 H8B 109.472 no . . .
H8A C8 H8C 109.482 no . . .
H8B C8 H8C 109.473 no . . .
C9 C10 H10A 109.475 no . . .
C9 C10 H10B 109.470 no . . .
C9 C10 H10C 109.472 no . . .
H10A C10 H10B 109.464 no . . .
H10A C10 H10C 109.473 no . . .
H10B C10 H10C 109.473 no . . .
C9 C11 H11A 109.467 no . . .
C9 C11 H11B 109.477 no . . .
C9 C11 H11C 109.471 no . . .
H11A C11 H11B 109.464 no . . .
H11A C11 H11C 109.465 no . . .
H11B C11 H11C 109.482 no . . .
C9 C12 H12A 109.476 no . . .
C9 C12 H12B 109.486 no . . .
C9 C12 H12C 109.473 no . . .
H12A C12 H12B 109.459 no . . .
H12A C12 H12C 109.457 no . . .
H12B C12 H12C 109.476 no . . .
C13 C14 H14A 109.473 no . . .
C13 C14 H14B 109.461 no . . .
C13 C14 H14C 109.473 no . . .
H14A C14 H14B 109.474 no . . .
H14A C14 H14C 109.478 no . . .
H14B C14 H14C 109.468 no . . .
C13 C15 H15A 109.475 no . . .
C13 C15 H15B 109.483 no . . .
C13 C15 H15C 109.466 no . . .
H15A C15 H15B 109.478 no . . .
H15A C15 H15C 109.460 no . . .
H15B C15 H15C 109.466 no . . .
C13 C16 H16A 109.466 no . . .
C13 C16 H16B 109.474 no . . .
C13 C16 H16C 109.467 no . . .
H16A C16 H16B 109.475 no . . .
H16A C16 H16C 109.472 no . . .
H16B C16 H16C 109.473 no . . .
C17 C18 H18A 109.475 no . . .
C17 C18 H18B 109.467 no . . .
C17 C18 H18C 109.477 no . . .
H18A C18 H18B 109.484 no . . .
H18A C18 H18C 109.458 no . . .
H18B C18 H18C 109.467 no . . .
C17 C19 H19A 109.472 no . . .
C17 C19 H19B 109.460 no . . .
C17 C19 H19C 109.476 no . . .
H19A C19 H19B 109.478 no . . .
H19A C19 H19C 109.475 no . . .
H19B C19 H19C 109.466 no . . .
C17 C20 H20A 109.474 no . . .
C17 C20 H20B 109.456 no . . .
C17 C20 H20C 109.468 no . . .
H20A C20 H20B 109.472 no . . .
H20A C20 H20C 109.487 no . . .
H20B C20 H20C 109.470 no . . .
C21 C22 H22A 109.478 no . . .
C21 C22 H22B 109.468 no . . .
C21 C22 H22C 109.468 no . . .
H22A C22 H22B 109.466 no . . .
H22A C22 H22C 109.474 no . . .
H22B C22 H22C 109.474 no . . .
C21 C23 H23A 109.465 no . . .
C21 C23 H23B 109.475 no . . .
C21 C23 H23C 109.477 no . . .
H23A C23 H23B 109.470 no . . .
H23A C23 H23C 109.463 no . . .
H23B C23 H23C 109.477 no . . .
C21 C24 H24A 109.485 no . . .
C21 C24 H24B 109.470 no . . .
C21 C24 H24C 109.475 no . . .
H24A C24 H24B 109.469 no . . .
H24A C24 H24C 109.460 no . . .
H24B C24 H24C 109.468 no . . .
C25 C26 H26A 109.475 no . . .
C25 C26 H26B 109.469 no . . .
C25 C26 H26C 109.474 no . . .
H26A C26 H26B 109.463 no . . .
H26A C26 H26C 109.479 no . . .
H26B C26 H26C 109.467 no . . .
C25 C27 H27A 109.461 no . . .
C25 C27 H27B 109.475 no . . .
C25 C27 H27C 109.469 no . . .
H27A C27 H27B 109.473 no . . .
H27A C27 H27C 109.478 no . . .
H27B C27 H27C 109.471 no . . .
C25 C28 H28A 109.478 no . . .
C25 C28 H28B 109.477 no . . .
C25 C28 H28C 109.478 no . . .
H28A C28 H28B 109.473 no . . .
H28A C28 H28C 109.454 no . . .
H28B C28 H28C 109.467 no . . .
C29 C30 H30A 109.473 no . . .
C29 C30 H30B 109.469 no . . .
C29 C30 H30C 109.468 no . . .
H30A C30 H30B 109.475 no . . .
H30A C30 H30C 109.476 no . . .
H30B C30 H30C 109.466 no . . .
C29 C31 H31A 109.471 no . . .
C29 C31 H31B 109.466 no . . .
C29 C31 H31C 109.472 no . . .
H31A C31 H31B 109.470 no . . .
H31A C31 H31C 109.478 no . . .
H31B C31 H31C 109.470 no . . .
C29 C32 H32A 109.462 no . . .
C29 C32 H32B 109.477 no . . .
C29 C32 H32C 109.467 no . . .
H32A C32 H32B 109.473 no . . .
H32A C32 H32C 109.468 no . . .
H32B C32 H32C 109.481 no . . .
C33 C38 H38A 109.470 no . . .
C33 C38 H38B 109.475 no . . .
C33 C38 H38C 109.481 no . . .
H38A C38 H38B 109.464 no . . .
H38A C38 H38C 109.472 no . . .
H38B C38 H38C 109.465 no . . .
C34 C39 H39A 109.475 no . . .
C34 C39 H39B 109.480 no . . .
C34 C39 H39C 109.471 no . . .
H39A C39 H39B 109.465 no . . .
H39A C39 H39C 109.460 no . . .
H39B C39 H39C 109.476 no . . .
C35 C40 H40A 109.479 no . . .
C35 C40 H40B 109.473 no . . .
C35 C40 H40C 109.470 no . . .
H40A C40 H40B 109.469 no . . .
H40A C40 H40C 109.476 no . . .
H40B C40 H40C 109.460 no . . .
C36 C41 H41A 109.478 no . . .
C36 C41 H41B 109.469 no . . .
C36 C41 H41C 109.479 no . . .
H41A C41 H41B 109.469 no . . .
H41A C41 H41C 109.470 no . . .
H41B C41 H41C 109.462 no . . .
C37 C42 H42A 109.468 no . . .
C37 C42 H42B 109.474 no . . .
C37 C42 H42C 109.477 no . . .
H42A C42 H42B 109.465 no . . .
H42A C42 H42C 109.470 no . . .
H42B C42 H42C 109.474 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 N1 C1 138.0(11) . . . . ?
N4 P1 N1 C1 -122.0(12) . . . . ?
Te1 P1 N1 C1 8.7(13) . . . . ?
P2 P1 N1 C1 -173.4(10) . . . . ?
N3 P2 N2 C5 -133.0(10) . . . . ?
N4 P2 N2 C5 126.7(10) . . . . ?
Te2 P2 N2 C5 -4.7(12) . . . . ?
P1 P2 N2 C5 178.3(9) . . . . ?
N1 P1 N3 C9 -39.7(9) . . . . ?
N4 P1 N3 C9 -162.0(8) . . . . ?
Te1 P1 N3 C9 94.2(7) . . . . ?
P2 P1 N3 C9 -160.1(9) . . . . ?
N1 P1 N3 P2 120.4(4) . . . . ?
N4 P1 N3 P2 -1.8(3) . . . . ?
Te1 P1 N3 P2 -105.7(3) . . . . ?
N2 P2 N3 C9 39.8(9) . . . . ?
N4 P2 N3 C9 162.0(8) . . . . ?
Te2 P2 N3 C9 -93.3(7) . . . . ?
P1 P2 N3 C9 160.2(9) . . . . ?
N2 P2 N3 P1 -120.4(4) . . . . ?
N4 P2 N3 P1 1.8(3) . . . . ?
Te2 P2 N3 P1 106.5(3) . . . . ?
N2 P2 N4 C13 -40.6(8) . . . . ?
N3 P2 N4 C13 -160.0(7) . . . . ?
Te2 P2 N4 C13 95.2(7) . . . . ?
P1 P2 N4 C13 -158.2(9) . . . . ?
N2 P2 N4 P1 117.6(4) . . . . ?
N3 P2 N4 P1 -1.8(3) . . . . ?
Te2 P2 N4 P1 -106.6(3) . . . . ?
N1 P1 N4 C13 41.7(8) . . . . ?
N3 P1 N4 C13 160.1(7) . . . . ?
Te1 P1 N4 C13 -94.0(7) . . . . ?
P2 P1 N4 C13 158.3(9) . . . . ?
N1 P1 N4 P2 -116.6(4) . . . . ?
N3 P1 N4 P2 1.8(3) . . . . ?
Te1 P1 N4 P2 107.8(3) . . . . ?
N7 P3 N5 C17 128.8(10) . . . . ?
N8 P3 N5 C17 -133.5(10) . . . . ?
Te3 P3 N5 C17 -1.7(12) . . . . ?
P4 P3 N5 C17 177.2(8) . . . . ?
N8 P4 N6 C21 113.7(12) . . . . ?
N7 P4 N6 C21 -147.3(12) . . . . ?
Te4 P4 N6 C21 -20.2(14) . . . . ?
P3 P4 N6 C21 162.8(10) . . . . ?
N6 P4 N7 C25 34.7(8) . . . . ?
N8 P4 N7 C25 153.3(7) . . . . ?
Te4 P4 N7 C25 -98.0(7) . . . . ?
P3 P4 N7 C25 158.8(9) . . . . ?
N6 P4 N7 P3 -124.1(4) . . . . ?
N8 P4 N7 P3 -5.5(4) . . . . ?
Te4 P4 N7 P3 103.2(3) . . . . ?
N5 P3 N7 C25 -34.7(8) . . . . ?
N8 P3 N7 C25 -154.2(7) . . . . ?
Te3 P3 N7 C25 100.9(6) . . . . ?
P4 P3 N7 C25 -159.6(8) . . . . ?
N5 P3 N7 P4 124.9(4) . . . . ?
N8 P3 N7 P4 5.4(3) . . . . ?
Te3 P3 N7 P4 -99.5(3) . . . . ?
N6 P4 N8 C29 -60.5(10) . . . . ?
N7 P4 N8 C29 179.7(9) . . . . ?
Te4 P4 N8 C29 76.5(9) . . . . ?
P3 P4 N8 C29 174.3(11) . . . . ?
N6 P4 N8 P3 125.2(5) . . . . ?
N7 P4 N8 P3 5.4(4) . . . . ?
Te4 P4 N8 P3 -97.8(3) . . . . ?
N5 P3 N8 C29 61.8(8) . . . . ?
N7 P3 N8 C29 179.6(7) . . . . ?
Te3 P3 N8 C29 -75.0(7) . . . . ?
P4 P3 N8 C29 -175.0(9) . . . . ?
N5 P3 N8 P4 -123.2(4) . . . . ?
N7 P3 N8 P4 -5.4(3) . . . . ?
Te3 P3 N8 P4 100.0(3) . . . . ?
P1 N1 C1 C4 109.7(12) . . . . ?
P1 N1 C1 C2 -131.2(11) . . . . ?
P1 N1 C1 C3 -12.4(17) . . . . ?
P2 N2 C5 C6 148.5(10) . . . . ?
P2 N2 C5 C7 27.7(16) . . . . ?
P2 N2 C5 C8 -93.5(13) . . . . ?
P1 N3 C9 C10 -162.5(6) . . . . ?
P2 N3 C9 C10 43.5(10) . . . . ?
P1 N3 C9 C12 -42.8(10) . . . . ?
P2 N3 C9 C12 163.2(7) . . . . ?
P1 N3 C9 C11 76.6(9) . . . . ?
P2 N3 C9 C11 -77.4(9) . . . . ?
P2 N4 C13 C15 -47.6(10) . . . . ?
P1 N4 C13 C15 161.1(6) . . . . ?
P2 N4 C13 C16 74.1(9) . . . . ?
P1 N4 C13 C16 -77.2(9) . . . . ?
P2 N4 C13 C14 -166.2(6) . . . . ?
P1 N4 C13 C14 42.6(10) . . . . ?
P3 N5 C17 C20 171.8(10) . . . . ?
P3 N5 C17 C18 -65.4(14) . . . . ?
P3 N5 C17 C19 52.0(14) . . . . ?
P4 N6 C21 C22 -156.3(10) . . . . ?
P4 N6 C21 C24 85.6(13) . . . . ?
P4 N6 C21 C23 -35.7(15) . . . . ?
P4 N7 C25 C26 161.3(6) . . . . ?
P3 N7 C25 C26 -46.1(9) . . . . ?
P4 N7 C25 C28 43.8(10) . . . . ?
P3 N7 C25 C28 -163.6(7) . . . . ?
P4 N7 C25 C27 -78.7(9) . . . . ?
P3 N7 C25 C27 73.9(9) . . . . ?
P4 N8 C29 C32 78.2(10) . . . . ?
P3 N8 C29 C32 -108.9(8) . . . . ?
P4 N8 C29 C31 -41.8(11) . . . . ?
P3 N8 C29 C31 131.0(7) . . . . ?
P4 N8 C29 C30 -162.6(8) . . . . ?
P3 N8 C29 C30 10.3(10) . . . . ?
C37 C33 C34 C35 -3.1(9) . . . . ?
C38 C33 C34 C35 172.7(8) . . . . ?
Rh1 C33 C34 C35 -64.6(6) . . . . ?
C37 C33 C34 C39 -175.1(8) . . . . ?
C38 C33 C34 C39 0.6(14) . . . . ?
Rh1 C33 C34 C39 123.3(9) . . . . ?
C37 C33 C34 Rh1 61.6(6) . . . . ?
C38 C33 C34 Rh1 -122.7(8) . . . . ?
C33 C34 C35 C36 1.4(10) . . . . ?
C39 C34 C35 C36 173.5(8) . . . . ?
Rh1 C34 C35 C36 -62.0(6) . . . . ?
C33 C34 C35 C40 -171.5(8) . . . . ?
C39 C34 C35 C40 0.6(14) . . . . ?
Rh1 C34 C35 C40 125.1(8) . . . . ?
C33 C34 C35 Rh1 63.4(6) . . . . ?
C39 C34 C35 Rh1 -124.5(9) . . . . ?
C34 C35 C36 C37 0.9(10) . . . . ?
C40 C35 C36 C37 173.4(8) . . . . ?
Rh1 C35 C36 C37 -59.0(6) . . . . ?
C34 C35 C36 C41 -175.0(9) . . . . ?
C40 C35 C36 C41 -2.5(15) . . . . ?
Rh1 C35 C36 C41 125.2(9) . . . . ?
C34 C35 C36 Rh1 59.8(6) . . . . ?
C40 C35 C36 Rh1 -127.7(9) . . . . ?
C35 C36 C37 C33 -2.8(9) . . . . ?
C41 C36 C37 C33 173.3(8) . . . . ?
Rh1 C36 C37 C33 -62.9(6) . . . . ?
C35 C36 C37 C42 -174.9(8) . . . . ?
C41 C36 C37 C42 1.2(14) . . . . ?
Rh1 C36 C37 C42 125.0(8) . . . . ?
C35 C36 C37 Rh1 60.1(6) . . . . ?
C41 C36 C37 Rh1 -123.8(9) . . . . ?
C34 C33 C37 C36 3.6(9) . . . . ?
C38 C33 C37 C36 -172.2(8) . . . . ?
Rh1 C33 C37 C36 64.9(6) . . . . ?
C34 C33 C37 C42 175.7(8) . . . . ?
C38 C33 C37 C42 -0.1(13) . . . . ?
Rh1 C33 C37 C42 -123.0(8) . . . . ?
C34 C33 C37 Rh1 -61.3(6) . . . . ?
C38 C33 C37 Rh1 122.9(8) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 C3 3.504(12) no . .
P1 C3 3.313(13) no . .
P1 C11 3.509(10) no . .
P1 C12 3.226(9) no . .
P1 C14 3.231(9) no . .
P1 C16 3.538(10) no . .
P2 C7 3.364(14) no . .
P2 C10 3.257(10) no . .
P2 C11 3.524(9) no . .
P2 C15 3.276(9) no . .
P2 C16 3.509(10) no . .
P3 C18 3.464(14) no . .
P3 C19 3.387(11) no . .
P3 C26 3.237(10) no . .
P3 C27 3.503(11) no . .
P3 C30 3.102(15) no . .
P4 C23 3.27(2) no . .
P4 C24 3.481(19) no . .
P4 C27 3.578(11) no . .
P4 C28 3.261(13) no . .
P4 C31 3.411(17) no . .
N1 C9 3.453(11) no . .
N1 C11 3.513(12) no . .
N1 C12 3.578(12) no . .
N1 C13 3.555(11) no . .
N2 C9 3.487(11) no . .
N2 C11 3.561(12) no . .
N2 C13 3.549(11) no . .
N5 C25 3.433(11) no . .
N5 C26 3.557(12) no . .
N5 C27 3.490(13) no . .
N5 C30 3.481(17) no . .
N6 C25 3.504(13) no . .
C31 C41 3.509(15) no . .
C38 C39 3.210(13) no . .
C38 C42 3.198(13) no . .
C39 C40 3.127(16) no . .
C40 C41 3.277(15) no . .
C41 C42 3.134(14) no . .
Te2 C32 3.589(14) no . 2_655
C11 C26 3.584(14) no . 2_555
C24 C35 3.53(2) no . 4_555
C24 C36 3.39(2) no . 4_555
C24 C41 3.57(2) no . 4_555
C26 C11 3.584(14) no . 2_545
C30 C30 3.064(16) no . 3_655
C32 Te2 3.589(14) no . 2_645
C32 C42 3.600(18) no . 2_645
C35 C24 3.53(2) no . 4_554
C36 C24 3.39(2) no . 4_554
C41 C24 3.57(2) no . 4_554
C42 C32 3.600(18) no . 2_655
Te1 H3A 3.0294 no . .
Te1 H3B 3.1710 no . .
Te1 H12B 3.4442 no . .
Te1 H14A 3.4214 no . .
Te1 H38A 3.2548 no . .
Te1 H39B 3.3689 no . .
Te2 H7A 3.5546 no . .
Te2 H7B 2.9759 no . .
Te2 H10A 3.4509 no . .
Te2 H15B 3.5479 no . .
Te2 H38C 3.0537 no . .
Te2 H42C 3.2801 no . .
Te3 H18A 3.4125 no . .
Te3 H19B 3.0706 no . .
Te3 H30A 3.0498 no . .
Te3 H39C 3.2238 no . .
Te3 H40C 3.3476 no . .
Te4 H23A 3.1373 no . .
Te4 H24B 3.3266 no . .
Te4 H28A 3.4831 no . .
Te4 H31C 3.2738 no . .
Te4 H41C 3.0801 no . .
Te4 H42B 3.3117 no . .
Te5 H14A 3.5720 no . .
Te5 H15B 3.4850 no . .
Te5 H26B 3.0731 no . .
Te5 H28A 3.2497 no . .
Te5 H38C 3.5993 no . .
Rh1 H31C 3.4117 no . .
Rh1 H38A 3.5323 no . .
Rh1 H38C 3.4706 no . .
Rh1 H39B 3.5399 no . .
Rh1 H39C 3.4565 no . .
Rh1 H40C 3.5013 no . .
Rh1 H41C 3.4169 no . .
Rh1 H42B 3.5065 no . .
Rh1 H42C 3.5173 no . .
P1 H3A 3.2089 no . .
P1 H3B 3.2564 no . .
P1 H11B 3.2015 no . .
P1 H12A 2.9218 no . .
P1 H12B 3.3044 no . .
P1 H14A 3.3457 no . .
P1 H14B 2.8957 no . .
P1 H16A 3.2000 no . .
P2 H7A 3.3523 no . .
P2 H7B 3.2419 no . .
P2 H8A 3.4942 no . .
P2 H10A 3.3493 no . .
P2 H10B 2.9495 no . .
P2 H11A 3.2177 no . .
P2 H15A 2.9325 no . .
P2 H15B 3.4315 no . .
P2 H16B 3.2449 no . .
P3 H18A 3.2928 no . .
P3 H18B 3.5939 no . .
P3 H19A 3.4701 no . .
P3 H19B 3.2126 no . .
P3 H26A 2.8620 no . .
P3 H26B 3.4160 no . .
P3 H27B 3.1917 no . .
P3 H30A 3.0723 no . .
P3 H30B 2.8406 no . .
P4 H23A 3.3913 no . .
P4 H23B 3.0385 no . .
P4 H24B 3.2597 no . .
P4 H27A 3.2954 no . .
P4 H28A 3.3293 no . .
P4 H28B 2.9720 no . .
P4 H31B 3.2733 no . .
P4 H31C 3.3617 no . .
P4 H32A 3.3173 no . .
N1 H2A 2.5909 no . .
N1 H2B 2.5903 no . .
N1 H2C 3.2554 no . .
N1 H3A 2.6896 no . .
N1 H3B 2.6641 no . .
N1 H3C 3.3095 no . .
N1 H4A 2.5661 no . .
N1 H4B 2.6637 no . .
N1 H4C 3.2621 no . .
N1 H11B 2.8214 no . .
N1 H12A 2.9183 no . .
N1 H14B 3.0026 no . .
N1 H16A 2.9440 no . .
N2 H6A 2.5239 no . .
N2 H6B 2.5635 no . .
N2 H6C 3.2204 no . .
N2 H7A 2.6482 no . .
N2 H7B 2.6979 no . .
N2 H7C 3.3011 no . .
N2 H8A 2.6407 no . .
N2 H8B 2.6332 no . .
N2 H8C 3.2825 no . .
N2 H10B 2.9753 no . .
N2 H11A 2.8719 no . .
N2 H15A 3.0980 no . .
N2 H16B 2.9524 no . .
N3 H10A 2.6338 no . .
N3 H10B 2.6673 no . .
N3 H10C 3.3106 no . .
N3 H11A 2.6474 no . .
N3 H11B 2.6449 no . .
N3 H11C 3.3112 no . .
N3 H12A 2.6608 no . .
N3 H12B 2.6192 no . .
N3 H12C 3.3064 no . .
N4 H14A 2.6406 no . .
N4 H14B 2.6425 no . .
N4 H14C 3.3012 no . .
N4 H15A 2.6341 no . .
N4 H15B 2.6443 no . .
N4 H15C 3.2963 no . .
N4 H16A 2.6205 no . .
N4 H16B 2.6961 no . .
N4 H16C 3.3090 no . .
N5 H18A 2.7034 no . .
N5 H18B 2.6313 no . .
N5 H18C 3.2942 no . .
N5 H19A 2.6452 no . .
N5 H19B 2.7128 no . .
N5 H19C 3.3054 no . .
N5 H20A 2.5638 no . .
N5 H20B 2.5380 no . .
N5 H20C 3.2164 no . .
N5 H26A 2.8560 no . .
N5 H27B 2.7902 no . .
N5 H30B 2.7977 no . .
N5 H32C 3.5651 no . .
N6 H22A 3.2494 no . .
N6 H22B 2.7342 no . .
N6 H22C 2.5154 no . .
N6 H23A 2.9300 no . .
N6 H23B 2.5660 no . .
N6 H23C 3.2881 no . .
N6 H24A 2.6168 no . .
N6 H24B 2.6204 no . .
N6 H24C 3.2634 no . .
N6 H27A 3.0038 no . .
N6 H28B 2.9466 no . .
N6 H32A 3.0870 no . .
N7 H26A 2.6141 no . .
N7 H26B 2.6551 no . .
N7 H26C 3.2949 no . .
N7 H27A 2.6706 no . .
N7 H27B 2.6683 no . .
N7 H27C 3.3190 no . .
N7 H28A 2.6088 no . .
N7 H28B 2.6637 no . .
N7 H28C 3.2970 no . .
N8 H23B 3.5663 no . .
N8 H30A 2.7389 no . .
N8 H30B 2.6835 no . .
N8 H30C 3.3538 no . .
N8 H31A 3.3466 no . .
N8 H31B 2.8074 no . .
N8 H31C 2.6348 no . .
N8 H32A 2.6492 no . .
N8 H32B 3.3164 no . .
N8 H32C 2.6604 no . .
C1 H12A 3.5109 no . .
C1 H14B 3.4607 no . .
C2 H3A 3.3389 no . .
C2 H3B 2.6706 no . .
C2 H3C 2.6794 no . .
C2 H4A 2.6854 no . .
C2 H4B 3.3193 no . .
C2 H4C 2.6269 no . .
C2 H11B 3.2839 no . .
C2 H12A 3.3494 no . .
C3 H2A 2.6744 no . .
C3 H2B 3.3408 no . .
C3 H2C 2.6710 no . .
C3 H4A 3.3303 no . .
C3 H4B 2.6357 no . .
C3 H4C 2.6970 no . .
C4 H2A 3.3142 no . .
C4 H2B 2.6557 no . .
C4 H2C 2.6708 no . .
C4 H3A 2.6749 no . .
C4 H3B 3.3235 no . .
C4 H3C 2.6763 no . .
C4 H14B 3.1658 no . .
C4 H16A 3.3163 no . .
C5 H10B 3.5267 no . .
C6 H7A 2.6718 no . .
C6 H7B 3.3082 no . .
C6 H7C 2.6480 no . .
C6 H8A 3.3006 no . .
C6 H8B 2.6188 no . .
C6 H8C 2.6727 no . .
C6 H11A 3.3395 no . .
C7 H6A 3.3112 no . .
C7 H6B 2.6512 no . .
C7 H6C 2.6610 no . .
C7 H8A 2.6651 no . .
C7 H8B 3.3080 no . .
C7 H8C 2.6242 no . .
C7 H10B 3.3912 no . .
C8 H6A 2.6459 no . .
C8 H6B 3.3064 no . .
C8 H6C 2.6328 no . .
C8 H7A 3.3104 no . .
C8 H7B 2.6288 no . .
C8 H7C 2.6554 no . .
C8 H15A 3.1104 no . .
C8 H16B 3.3804 no . .
C10 H7A 3.5265 no . .
C10 H11A 2.6862 no . .
C10 H11B 3.3363 no . .
C10 H11C 2.6871 no . .
C10 H12A 3.3255 no . .
C10 H12B 2.6876 no . .
C10 H12C 2.6534 no . .
C10 H38C 3.2896 no . .
C11 H10A 3.3394 no . .
C11 H10B 2.6619 no . .
C11 H10C 2.7034 no . .
C11 H12A 2.6551 no . .
C11 H12B 3.3441 no . .
C11 H12C 2.7196 no . .
C12 H2A 3.5073 no . .
C12 H10A 2.6744 no . .
C12 H10B 3.3286 no . .
C12 H10C 2.6590 no . .
C12 H11A 3.3444 no . .
C12 H11B 2.6764 no . .
C12 H11C 2.6992 no . .
C12 H38A 3.2595 no . .
C14 H4B 3.3440 no . .
C14 H15A 3.3302 no . .
C14 H15B 2.6418 no . .
C14 H15C 2.6783 no . .
C14 H16A 2.7223 no . .
C14 H16B 3.3520 no . .
C14 H16C 2.6622 no . .
C14 H26B 3.5497 no . .
C15 H8A 3.3526 no . .
C15 H14A 2.6570 no . .
C15 H14B 3.3264 no . .
C15 H14C 2.6730 no . .
C15 H16A 3.3462 no . .
C15 H16B 2.6677 no . .
C15 H16C 2.7336 no . .
C16 H14A 3.3525 no . .
C16 H14B 2.6876 no . .
C16 H14C 2.6972 no . .
C16 H15A 2.7062 no . .
C16 H15B 3.3507 no . .
C16 H15C 2.6856 no . .
C17 H26A 3.3287 no . .
C17 H30B 3.3038 no . .
C18 H19A 3.2977 no . .
C18 H19B 2.5821 no . .
C18 H19C 2.6403 no . .
C18 H20A 2.6661 no . .
C18 H20B 3.3153 no . .
C18 H20C 2.6505 no . .
C18 H26A 2.7115 no . .
C19 H18A 2.5722 no . .
C19 H18B 3.3016 no . .
C19 H18C 2.6399 no . .
C19 H20A 3.3119 no . .
C19 H20B 2.6560 no . .
C19 H20C 2.6134 no . .
C19 H30B 2.8280 no . .
C20 H18A 3.3029 no . .
C20 H18B 2.7123 no . .
C20 H18C 2.6317 no . .
C20 H19A 2.6812 no . .
C20 H19B 3.2968 no . .
C20 H19C 2.6259 no . .
C22 H23A 3.3119 no . .
C22 H23B 2.9226 no . .
C22 H23C 2.5079 no . .
C22 H24A 2.6797 no . .
C22 H24B 3.3598 no . .
C22 H24C 2.7077 no . .
C23 H22A 2.7797 no . .
C23 H22B 2.6030 no . .
C23 H22C 3.3573 no . .
C23 H24A 3.3763 no . .
C23 H24B 2.7351 no . .
C23 H24C 2.6772 no . .
C23 H31B 3.0366 no . .
C23 H32A 3.5930 no . .
C24 H22A 2.6002 no . .
C24 H22B 3.3501 no . .
C24 H22C 2.7949 no . .
C24 H23A 2.5341 no . .
C24 H23B 3.3290 no . .
C24 H23C 2.9263 no . .
C24 H28B 3.1363 no . .
C26 H14A 3.3382 no . .
C26 H18A 3.4758 no . .
C26 H18B 3.1069 no . .
C26 H27A 3.3263 no . .
C26 H27B 2.6656 no . .
C26 H27C 2.6682 no . .
C26 H28A 2.6489 no . .
C26 H28B 3.3069 no . .
C26 H28C 2.6245 no . .
C27 H26A 2.6877 no . .
C27 H26B 3.3285 no . .
C27 H26C 2.6402 no . .
C27 H28A 3.3616 no . .
C27 H28B 2.7011 no . .
C27 H28C 2.7304 no . .
C28 H15B 3.5333 no . .
C28 H26A 3.3072 no . .
C28 H26B 2.5966 no . .
C28 H26C 2.6735 no . .
C28 H27A 2.7208 no . .
C28 H27B 3.3607 no . .
C28 H27C 2.7124 no . .
C29 H23B 3.5554 no . .
C30 H19A 2.9698 no . .
C30 H19B 3.5750 no . .
C30 H31A 2.6028 no . .
C30 H31B 3.3662 no . .
C30 H31C 2.8105 no . .
C30 H32A 3.3790 no . .
C30 H32B 2.7110 no . .
C30 H32C 2.6989 no . .
C30 H40A 3.4970 no . .
C30 H40C 3.5842 no . .
C31 H23B 3.0018 no . .
C31 H30A 2.6946 no . .
C31 H30B 3.3741 no . .
C31 H30C 2.7172 no . .
C31 H32A 2.7188 no . .
C31 H32B 2.6827 no . .
C31 H32C 3.3668 no . .
C31 H40A 3.1458 no . .
C31 H41B 2.9151 no . .
C31 H41C 3.3119 no . .
C32 H23B 3.5788 no . .
C32 H30A 3.3742 no . .
C32 H30B 2.7302 no . .
C32 H30C 2.6911 no . .
C32 H31A 2.7981 no . .
C32 H31B 2.6139 no . .
C32 H31C 3.3569 no . .
C33 H39A 3.0684 no . .
C33 H39B 2.7242 no . .
C33 H39C 3.3357 no . .
C33 H42A 3.0554 no . .
C33 H42B 3.3621 no . .
C33 H42C 2.7437 no . .
C34 H38A 2.7356 no . .
C34 H38B 3.0686 no . .
C34 H38C 3.3382 no . .
C34 H40A 3.3644 no . .
C34 H40B 2.9203 no . .
C34 H40C 2.7672 no . .
C35 H31C 3.3080 no . .
C35 H39A 2.9706 no . .
C35 H39B 3.3635 no . .
C35 H39C 2.7679 no . .
C35 H41A 3.1916 no . .
C35 H41B 2.7052 no . .
C35 H41C 3.2572 no . .
C36 H31C 3.1216 no . .
C36 H40A 2.7511 no . .
C36 H40B 3.1326 no . .
C36 H40C 3.3371 no . .
C36 H42A 3.0027 no . .
C36 H42B 2.7608 no . .
C36 H42C 3.3610 no . .
C37 H38A 3.3713 no . .
C37 H38B 3.0190 no . .
C37 H38C 2.7612 no . .
C37 H41A 2.8308 no . .
C37 H41B 3.3535 no . .
C37 H41C 2.8080 no . .
C38 H10A 2.9245 no . .
C38 H12B 2.9932 no . .
C38 H39A 3.5699 no . .
C38 H39B 2.8723 no . .
C38 H42A 3.5073 no . .
C38 H42C 2.8827 no . .
C39 H38A 2.8843 no . .
C39 H38B 3.5545 no . .
C39 H40B 3.2420 no . .
C39 H40C 2.9305 no . .
C40 H30A 3.1598 no . .
C40 H31C 3.2459 no . .
C40 H39A 3.3021 no . .
C40 H39C 2.8925 no . .
C40 H41B 2.8757 no . .
C41 H31C 2.7555 no . .
C41 H40A 2.9303 no . .
C41 H42A 3.3722 no . .
C41 H42B 2.8683 no . .
C42 H38B 3.4407 no . .
C42 H38C 2.9257 no . .
C42 H41A 3.1027 no . .
C42 H41C 3.0706 no . .
H2A H3A 3.5666 no . .
H2A H3B 2.4830 no . .
H2A H3C 2.9654 no . .
H2A H4A 3.5654 no . .
H2A H4C 3.5293 no . .
H2A H11B 2.9422 no . .
H2A H12A 2.5677 no . .
H2B H3B 3.5683 no . .
H2B H3C 3.5734 no . .
H2B H4A 2.4994 no . .
H2B H4B 3.5657 no . .
H2B H4C 2.8918 no . .
H2B H11B 2.9272 no . .
H2C H3A 3.5682 no . .
H2C H3B 2.9474 no . .
H2C H3C 2.4887 no . .
H2C H4A 3.0014 no . .
H2C H4B 3.5487 no . .
H2C H4C 2.4528 no . .
H3A H4A 3.5543 no . .
H3A H4B 2.4552 no . .
H3A H4C 3.0021 no . .
H3A H14B 3.1448 no . .
H3B H4B 3.5334 no . .
H3B H4C 3.5797 no . .
H3B H12A 3.0365 no . .
H3C H4A 3.5846 no . .
H3C H4B 2.9134 no . .
H3C H4C 2.5225 no . .
H4A H14B 3.4050 no . .
H4A H16A 2.8022 no . .
H4B H14B 2.3929 no . .
H4B H16A 3.1213 no . .
H6A H7A 3.5588 no . .
H6A H7C 3.5461 no . .
H6A H8A 3.5231 no . .
H6A H8B 2.4327 no . .
H6A H8C 2.9789 no . .
H6A H11A 3.2222 no . .
H6B H7A 2.4841 no . .
H6B H7B 3.5490 no . .
H6B H7C 2.9231 no . .
H6B H8B 3.5249 no . .
H6B H8C 3.5590 no . .
H6B H10B 3.0114 no . .
H6B H11A 2.7746 no . .
H6C H7A 2.9735 no . .
H6C H7B 3.5445 no . .
H6C H7C 2.4690 no . .
H6C H8A 3.5398 no . .
H6C H8B 2.8790 no . .
H6C H8C 2.4767 no . .
H7A H8A 3.5500 no . .
H7A H8C 3.5320 no . .
H7A H10B 2.6022 no . .
H7B H8A 2.4606 no . .
H7B H8B 3.5368 no . .
H7B H8C 2.8773 no . .
H7C H8A 2.9776 no . .
H7C H8B 3.5370 no . .
H7C H8C 2.4451 no . .
H8A H15A 2.3776 no . .
H8A H16B 3.3374 no . .
H8B H15A 3.1585 no . .
H8B H16B 2.7677 no . .
H10A H11A 3.5683 no . .
H10A H11C 3.5892 no . .
H10A H12A 3.5730 no . .
H10A H12B 2.5111 no . .
H10A H12C 2.9409 no . .
H10A H38A 3.0096 no . .
H10A H38B 2.9841 no . .
H10A H38C 2.3294 no . .
H10B H11A 2.4825 no . .
H10B H11B 3.5574 no . .
H10B H11C 2.9421 no . .
H10B H12B 3.5812 no . .
H10B H12C 3.5484 no . .
H10C H11A 3.0025 no . .
H10C H11B 3.5887 no . .
H10C H11C 2.5282 no . .
H10C H12A 3.5448 no . .
H10C H12B 2.9690 no . .
H10C H12C 2.4577 no . .
H11A H12A 3.5502 no . .
H11B H12A 2.4597 no . .
H11B H12B 3.5552 no . .
H11B H12C 3.0042 no . .
H11C H12A 2.9420 no . .
H11C H12C 2.5537 no . .
H12B H38A 2.3012 no . .
H12B H38B 3.1415 no . .
H12B H38C 3.1064 no . .
H14A H15A 3.5467 no . .
H14A H15B 2.4451 no . .
H14A H15C 2.9608 no . .
H14A H16C 3.5650 no . .
H14A H26B 2.6287 no . .
H14A H26C 3.2063 no . .
H14B H15B 3.5367 no . .
H14B H15C 3.5719 no . .
H14B H16A 2.5376 no . .
H14B H16B 3.5953 no . .
H14B H16C 2.9240 no . .
H14C H15A 3.5761 no . .
H14C H15B 2.9305 no . .
H14C H15C 2.5015 no . .
H14C H16A 3.0274 no . .
H14C H16B 3.5737 no . .
H14C H16C 2.4835 no . .
H15A H16A 3.5750 no . .
H15A H16B 2.4989 no . .
H15A H16C 3.0503 no . .
H15B H16B 3.5724 no . .
H15B H26B 3.3190 no . .
H15B H28A 2.8976 no . .
H15B H28C 3.2822 no . .
H15C H16A 3.5922 no . .
H15C H16B 2.9208 no . .
H15C H16C 2.5476 no . .
H18A H19A 3.4679 no . .
H18A H19B 2.3312 no . .
H18A H19C 2.8760 no . .
H18A H20A 3.5688 no . .
H18A H20C 3.5160 no . .
H18A H26A 2.5584 no . .
H18B H19B 3.4769 no . .
H18B H19C 3.5533 no . .
H18B H20A 2.5417 no . .
H18B H20B 3.5983 no . .
H18B H20C 3.0076 no . .
H18B H26A 2.1584 no . .
H18B H26C 3.3843 no . .
H18B H27B 3.1744 no . .
H18C H19A 3.5477 no . .
H18C H19B 2.8892 no . .
H18C H19C 2.4660 no . .
H18C H20A 2.9081 no . .
H18C H20B 3.5318 no . .
H18C H20C 2.4377 no . .
H18C H26A 3.5810 no . .
H19A H20A 3.5830 no . .
H19A H20B 2.5087 no . .
H19A H20C 2.9413 no . .
H19A H30A 3.1196 no . .
H19A H30B 2.0970 no . .
H19A H30C 3.4123 no . .
H19B H20B 3.5538 no . .
H19B H20C 3.4942 no . .
H19B H30A 3.2908 no . .
H19B H30B 2.9502 no . .
H19C H20A 3.5217 no . .
H19C H20B 2.9205 no . .
H19C H20C 2.4034 no . .
H20A H27B 3.1867 no . .
H20B H30B 3.4650 no . .
H22A H23A 3.4853 no . .
H22A H23B 3.3840 no . .
H22A H23C 2.4742 no . .
H22A H24A 2.8066 no . .
H22A H24B 3.5239 no . .
H22A H24C 2.4333 no . .
H22B H23A 3.5431 no . .
H22B H23B 2.7205 no . .
H22B H23C 2.5130 no . .
H22B H24C 3.5392 no . .
H22B H32A 3.0030 no . .
H22C H23C 3.4669 no . .
H22C H24A 2.6112 no . .
H22C H24C 3.1365 no . .
H23A H24A 3.4825 no . .
H23A H24B 2.4134 no . .
H23A H24C 2.6428 no . .
H23A H31B 3.3195 no . .
H23B H24B 3.4674 no . .
H23B H31B 2.0883 no . .
H23B H31C 3.3585 no . .
H23B H32A 2.8395 no . .
H23C H24B 3.3125 no . .
H23C H24C 2.7646 no . .
H24A H28B 2.7239 no . .
H24B H28B 2.8172 no . .
H26A H27A 3.5746 no . .
H26A H27B 2.5032 no . .
H26A H27C 2.9871 no . .
H26A H28A 3.5238 no . .
H26A H28C 3.5420 no . .
H26B H27B 3.5719 no . .
H26B H27C 3.5510 no . .
H26B H28A 2.4141 no . .
H26B H28B 3.5085 no . .
H26B H28C 2.8422 no . .
H26C H27A 3.5403 no . .
H26C H27B 2.9128 no . .
H26C H27C 2.4550 no . .
H26C H28A 2.9916 no . .
H26C H28B 3.5552 no . .
H26C H28C 2.4704 no . .
H27A H28B 2.5338 no . .
H27A H28C 3.0342 no . .
H27B H28B 3.5950 no . .
H27C H28B 2.9776 no . .
H27C H28C 2.5562 no . .
H30A H31A 2.8093 no . .
H30A H31C 2.6302 no . .
H30A H32B 3.5935 no . .
H30A H40A 2.8239 no . .
H30A H40C 2.6616 no . .
H30B H31A 3.5266 no . .
H30B H32B 3.0241 no . .
H30B H32C 2.5366 no . .
H30C H31A 2.4332 no . .
H30C H31B 3.5479 no . .
H30C H31C 3.1482 no . .
H30C H32A 3.5952 no . .
H30C H32B 2.5078 no . .
H30C H32C 2.9484 no . .
H30C H40A 3.4837 no . .
H31A H32A 3.1428 no . .
H31A H32B 2.6102 no . .
H31A H40A 2.8898 no . .
H31A H41B 2.8527 no . .
H31B H32A 2.4519 no . .
H31B H32B 2.8164 no . .
H31B H32C 3.5377 no . .
H31B H41B 3.1831 no . .
H31B H41C 3.2279 no . .
H31C H32A 3.5516 no . .
H31C H40A 2.5768 no . .
H31C H40C 3.5006 no . .
H31C H41B 2.2907 no . .
H31C H41C 2.6223 no . .
H38A H39A 3.3198 no . .
H38A H39B 2.2821 no . .
H38B H39B 3.2830 no . .
H38B H42A 3.4738 no . .
H38B H42C 3.1979 no . .
H38C H42A 3.3358 no . .
H38C H42C 2.3383 no . .
H39A H40B 3.1169 no . .
H39A H40C 3.2290 no . .
H39C H40B 3.1107 no . .
H39C H40C 2.4042 no . .
H40A H41A 3.5593 no . .
H40A H41B 2.2862 no . .
H40A H41C 3.5877 no . .
H40B H41B 3.3170 no . .
H41A H42A 3.0519 no . .
H41A H42B 2.8908 no . .
H41C H42A 3.4696 no . .
H41C H42B 2.5264 no . .
Te1 H8A 3.4237 no . 4_554
Te2 H32A 3.5845 no . 2_655
Te2 H32B 3.2087 no . 2_655
Te2 H32C 3.3946 no . 2_655
Te2 H39A 3.5080 no . 4_555
Te2 H39C 3.5623 no . 4_555
N5 H42B 3.5952 no . 2_645
N6 H42A 2.8599 no . 2_645
C2 H24C 3.5262 no . 4_454
C2 H41A 3.3640 no . 1_455
C2 H41B 3.5638 no . 1_455
C3 H6C 3.5629 no . 2_545
C3 H8B 3.3661 no . 4_554
C3 H18C 3.2554 no . 3_555
C3 H19C 3.3817 no . 3_555
C4 H19C 3.5499 no . 3_555
C4 H31A 3.4431 no . 1_455
C4 H31B 3.5339 no . 1_455
C4 H41B 3.2626 no . 1_455
C6 H3A 3.4761 no . 2_555
C6 H8C 3.4819 no . 3_566
C6 H14B 3.5472 no . 2_555
C6 H18A 3.5390 no . 2_555
C7 H32B 3.0391 no . 2_655
C8 H6C 3.4441 no . 3_566
C10 H14C 3.5472 no . 2_555
C10 H22B 3.5706 no . 2_655
C11 H14C 3.5523 no . 2_555
C11 H26C 2.6707 no . 2_555
C12 H12C 3.3976 no . 3_565
C12 H15C 3.4850 no . 4_554
C14 H6B 3.0423 no . 2_545
C15 H39A 3.4678 no . 4_555
C15 H39B 2.9623 no . 4_555
C16 H3B 3.4294 no . 4_555
C16 H18C 3.3534 no . 2_555
C18 H3C 3.2912 no . 3_555
C18 H6A 3.0776 no . 2_545
C18 H16B 3.3741 no . 2_545
C19 H3C 3.3309 no . 3_555
C19 H30C 3.4109 no . 3_655
C19 H31A 3.2008 no . 3_655
C19 H40A 3.1545 no . 3_655
C20 H23A 2.9309 no . 2_645
C22 H27C 3.5177 no . 3_656
C22 H38B 2.9073 no . 2_645
C22 H38C 3.5164 no . 2_645
C22 H42A 3.2236 no . 2_645
C22 H42C 3.5693 no . 2_645
C23 H20C 3.2907 no . 2_655
C24 H40B 3.3473 no . 4_555
C24 H41A 3.0608 no . 4_555
C26 H11A 3.1737 no . 2_545
C26 H11B 3.4970 no . 2_545
C26 H11C 3.5017 no . 2_545
C27 H2B 3.4297 no . 2_545
C27 H22A 3.3942 no . 3_656
C27 H41A 3.3233 no . 2_645
C27 H42A 3.3031 no . 2_645
C28 H38B 3.1622 no . 4_555
C28 H39A 2.9537 no . 4_555
C30 H19A 3.5355 no . 3_655
C30 H30A 2.8277 no . 3_655
C30 H30B 3.2067 no . 3_655
C30 H30C 2.6663 no . 3_655
C30 H40C 3.3567 no . 3_655
C31 H4C 3.1872 no . 1_655
C32 H7B 3.4863 no . 2_645
C32 H42B 3.5890 no . 2_645
C32 H42C 2.9171 no . 2_645
C33 H28B 3.5860 no . 4_554
C34 H24B 3.5072 no . 4_554
C34 H28B 3.5889 no . 4_554
C35 H24A 3.5530 no . 4_554
C35 H24B 3.0280 no . 4_554
C35 H24C 3.4670 no . 4_554
C36 H24A 3.2141 no . 4_554
C36 H24B 3.2798 no . 4_554
C36 H24C 3.0960 no . 4_554
C37 H24A 3.3362 no . 4_554
C38 H22B 3.1604 no . 2_655
C38 H22C 3.2938 no . 2_655
C38 H28C 3.1915 no . 4_554
C39 H15A 3.2751 no . 4_554
C39 H15B 3.1867 no . 4_554
C39 H28A 3.2125 no . 4_554
C40 H19A 3.0313 no . 3_655
C40 H20B 3.4207 no . 3_655
C40 H24B 3.1625 no . 4_554
C40 H30B 3.3368 no . 3_655
C41 H2B 3.4492 no . 1_655
C41 H2C 3.4996 no . 1_655
C41 H4A 3.4108 no . 1_655
C41 H4C 3.3141 no . 1_655
C41 H24A 3.5794 no . 4_554
C41 H24C 2.8963 no . 4_554
C42 H22B 3.5519 no . 2_655
C42 H22C 3.2503 no . 2_655
C42 H27A 3.3573 no . 2_655
C42 H32A 3.2859 no . 2_655
C42 H32C 3.0035 no . 2_655
H2A H16C 3.5310 no . 4_554
H2A H22A 3.4656 no . 4_454
H2A H23C 3.3947 no . 4_454
H2B C27 3.4297 no . 2_555
H2B C41 3.4492 no . 1_455
H2B H22A 3.4218 no . 4_454
H2B H24C 3.3380 no . 4_454
H2B H27B 3.2384 no . 2_555
H2B H27C 2.7805 no . 2_555
H2B H41A 2.7855 no . 1_455
H2B H41B 3.3506 no . 1_455
H2C C41 3.4996 no . 1_455
H2C H19C 3.2502 no . 3_555
H2C H20C 3.0453 no . 3_555
H2C H22A 3.5866 no . 4_454
H2C H23C 3.1895 no . 4_454
H2C H24C 2.9071 no . 4_454
H2C H41A 3.0653 no . 1_455
H2C H41B 3.0249 no . 1_455
H3A C6 3.4761 no . 2_545
H3A H6B 3.4663 no . 2_545
H3A H6C 2.6541 no . 2_545
H3A H7C 3.5150 no . 2_545
H3A H8B 3.0426 no . 4_554
H3A H18C 3.5923 no . 3_555
H3B C16 3.4294 no . 4_554
H3B H8B 3.1861 no . 4_554
H3B H15C 3.5004 no . 4_554
H3B H16B 3.0059 no . 4_554
H3B H16C 2.9561 no . 4_554
H3B H18C 3.3902 no . 3_555
H3C C18 3.2912 no . 3_555
H3C C19 3.3309 no . 3_555
H3C H8B 3.3088 no . 4_554
H3C H16B 3.3940 no . 4_554
H3C H18C 2.4157 no . 3_555
H3C H19C 2.4693 no . 3_555
H3C H20C 3.1555 no . 3_555
H4A C41 3.4108 no . 1_455
H4A H20A 3.4246 no . 2_555
H4A H31B 3.4373 no . 1_455
H4A H41A 3.3863 no . 1_455
H4A H41B 3.1033 no . 1_455
H4A H41C 3.1780 no . 1_455
H4B H6B 3.5564 no . 2_545
H4B H7A 3.3002 no . 2_545
H4B H7C 3.3783 no . 2_545
H4B H31A 3.5520 no . 1_455
H4B H31B 3.5385 no . 1_455
H4C C31 3.1872 no . 1_455
H4C C41 3.3141 no . 1_455
H4C H19C 2.7151 no . 3_555
H4C H31A 2.6395 no . 1_455
H4C H31B 3.0632 no . 1_455
H4C H31C 3.3727 no . 1_455
H4C H41A 3.4795 no . 1_455
H4C H41B 2.5907 no . 1_455
H4C H41C 3.4127 no . 1_455
H6A C18 3.0776 no . 2_555
H6A H8C 3.2586 no . 3_566
H6A H18A 2.5747 no . 2_555
H6A H18B 2.9928 no . 2_555
H6A H18C 3.1740 no . 2_555
H6A H26A 3.2737 no . 2_555
H6B C14 3.0423 no . 2_555
H6B H3A 3.4663 no . 2_555
H6B H4B 3.5564 no . 2_555
H6B H14A 2.8572 no . 2_555
H6B H14B 2.7325 no . 2_555
H6B H14C 3.0240 no . 2_555
H6C C3 3.5629 no . 2_555
H6C C8 3.4441 no . 3_566
H6C H3A 2.6541 no . 2_555
H6C H8B 3.1787 no . 3_566
H6C H8C 2.8282 no . 3_566
H6C H14B 3.5269 no . 2_555
H7A H4B 3.3002 no . 2_555
H7A H32A 3.5314 no . 2_655
H7A H32B 2.8376 no . 2_655
H7B C32 3.4863 no . 2_655
H7B H32B 2.5361 no . 2_655
H7B H39C 3.2438 no . 4_555
H7C H3A 3.5150 no . 2_555
H7C H4B 3.3783 no . 2_555
H7C H19B 2.9980 no . 4_555
H7C H19C 3.3812 no . 4_555
H7C H31A 3.5180 no . 2_655
H7C H32B 3.2859 no . 2_655
H8A Te1 3.4237 no . 4_555
H8A H39B 3.3271 no . 4_555
H8A H39C 3.3182 no . 4_555
H8B C3 3.3661 no . 4_555
H8B H3A 3.0426 no . 4_555
H8B H3B 3.1861 no . 4_555
H8B H3C 3.3088 no . 4_555
H8B H6C 3.1787 no . 3_566
H8B H18A 3.5072 no . 2_555
H8B H18C 3.0287 no . 2_555
H8C C6 3.4819 no . 3_566
H8C H6A 3.2586 no . 3_566
H8C H6C 2.8282 no . 3_566
H8C H8C 3.3979 no . 3_566
H8C H18A 3.5171 no . 4_555
H10A H22B 2.8797 no . 2_655
H10B H14C 3.1601 no . 2_555
H10C H12C 3.2575 no . 3_565
H10C H14C 3.0991 no . 2_555
H10C H22B 3.4762 no . 2_655
H11A C26 3.1737 no . 2_555
H11A H14A 3.5947 no . 2_555
H11A H14C 3.2098 no . 2_555
H11A H26A 3.2068 no . 2_555
H11A H26B 3.5304 no . 2_555
H11A H26C 2.3989 no . 2_555
H11B C26 3.4970 no . 2_555
H11B H26A 3.5852 no . 2_555
H11B H26C 2.6311 no . 2_555
H11B H27C 3.2063 no . 2_555
H11C C26 3.5017 no . 2_555
H11C H12C 2.8736 no . 3_565
H11C H14C 3.0659 no . 2_555
H11C H26C 2.5329 no . 2_555
H12A H15C 3.2796 no . 4_554
H12B H15C 3.0138 no . 4_554
H12C C12 3.3976 no . 3_565
H12C H10C 3.2575 no . 3_565
H12C H11C 2.8736 no . 3_565
H12C H12C 2.4744 no . 3_565
H14A H6B 2.8572 no . 2_545
H14A H11A 3.5947 no . 2_545
H14B C6 3.5472 no . 2_545
H14B H6B 2.7325 no . 2_545
H14B H6C 3.5269 no . 2_545
H14C C10 3.5472 no . 2_545
H14C C11 3.5523 no . 2_545
H14C H6B 3.0240 no . 2_545
H14C H10B 3.1601 no . 2_545
H14C H10C 3.0991 no . 2_545
H14C H11A 3.2098 no . 2_545
H14C H11C 3.0659 no . 2_545
H15A C39 3.2751 no . 4_555
H15A H39A 3.3366 no . 4_555
H15A H39B 2.6355 no . 4_555
H15A H39C 3.3649 no . 4_555
H15B C39 3.1867 no . 4_555
H15B H39A 2.8128 no . 4_555
H15B H39B 2.7394 no . 4_555
H15B H39C 3.5868 no . 4_555
H15C C12 3.4850 no . 4_555
H15C H3B 3.5004 no . 4_555
H15C H12A 3.2796 no . 4_555
H15C H12B 3.0138 no . 4_555
H15C H38A 3.5797 no . 4_555
H15C H39B 3.0194 no . 4_555
H16A H18B 3.3547 no . 2_555
H16A H18C 3.3563 no . 2_555
H16A H20A 3.5620 no . 2_555
H16B C18 3.3741 no . 2_555
H16B H3B 3.0059 no . 4_555
H16B H3C 3.3940 no . 4_555
H16B H18B 3.1931 no . 2_555
H16B H18C 2.6798 no . 2_555
H16C H2A 3.5310 no . 4_555
H16C H3B 2.9561 no . 4_555
H16C H18C 3.5460 no . 2_555
H18A C6 3.5390 no . 2_545
H18A H6A 2.5747 no . 2_545
H18A H8B 3.5072 no . 2_545
H18A H8C 3.5171 no . 4_554
H18B H6A 2.9928 no . 2_545
H18B H16A 3.3547 no . 2_545
H18B H16B 3.1931 no . 2_545
H18C C3 3.2554 no . 3_555
H18C C16 3.3534 no . 2_545
H18C H3A 3.5923 no . 3_555
H18C H3B 3.3902 no . 3_555
H18C H3C 2.4157 no . 3_555
H18C H6A 3.1740 no . 2_545
H18C H8B 3.0287 no . 2_545
H18C H16A 3.3563 no . 2_545
H18C H16B 2.6798 no . 2_545
H18C H16C 3.5460 no . 2_545
H19A C30 3.5355 no . 3_655
H19A C40 3.0313 no . 3_655
H19A H30A 3.3398 no . 3_655
H19A H30C 2.8906 no . 3_655
H19A H31A 2.9201 no . 3_655
H19A H40A 2.3359 no . 3_655
H19A H40B 3.1056 no . 3_655
H19A H40C 3.2207 no . 3_655
H19B H7C 2.9980 no . 4_554
H19B H30C 3.0784 no . 3_655
H19B H31A 3.2109 no . 3_655
H19C C3 3.3817 no . 3_555
H19C C4 3.5499 no . 3_555
H19C H2C 3.2502 no . 3_555
H19C H3C 2.4693 no . 3_555
H19C H4C 2.7151 no . 3_555
H19C H7C 3.3812 no . 4_554
H19C H31A 2.9373 no . 3_655
H19C H40A 3.1679 no . 3_655
H19C H41B 3.5932 no . 3_655
H20A H4A 3.4246 no . 2_545
H20A H16A 3.5620 no . 2_545
H20A H23A 2.9920 no . 2_645
H20A H41C 3.1842 no . 2_645
H20A H42B 3.5805 no . 2_645
H20B C40 3.4207 no . 3_655
H20B H23A 2.6971 no . 2_645
H20B H40A 3.2580 no . 3_655
H20B H40B 2.7459 no . 3_655
H20B H42B 3.4455 no . 2_645
H20C C23 3.2907 no . 2_645
H20C H2C 3.0453 no . 3_555
H20C H3C 3.1555 no . 3_555
H20C H23A 2.6166 no . 2_645
H20C H23C 3.0961 no . 2_645
H22A C27 3.3942 no . 3_656
H22A H2A 3.4656 no . 4_655
H22A H2B 3.4218 no . 4_655
H22A H2C 3.5866 no . 4_655
H22A H27A 3.1978 no . 3_656
H22A H27C 2.7088 no . 3_656
H22A H38B 3.0572 no . 2_645
H22B C10 3.5706 no . 2_645
H22B C38 3.1604 no . 2_645
H22B C42 3.5519 no . 2_645
H22B H10A 2.8797 no . 2_645
H22B H10C 3.4762 no . 2_645
H22B H38B 2.6157 no . 2_645
H22B H38C 2.8367 no . 2_645
H22B H42A 3.1906 no . 2_645
H22B H42C 3.0771 no . 2_645
H22C C38 3.2938 no . 2_645
H22C C42 3.2503 no . 2_645
H22C H24A 3.3845 no . 3_656
H22C H27A 3.3433 no . 3_656
H22C H27C 3.4826 no . 3_656
H22C H28B 3.4715 no . 3_656
H22C H38B 2.5801 no . 2_645
H22C H38C 3.3552 no . 2_645
H22C H42A 2.5876 no . 2_645
H22C H42C 3.2353 no . 2_645
H23A C20 2.9309 no . 2_655
H23A H20A 2.9920 no . 2_655
H23A H20B 2.6971 no . 2_655
H23A H20C 2.6166 no . 2_655
H23C H2A 3.3947 no . 4_655
H23C H2C 3.1895 no . 4_655
H23C H20C 3.0961 no . 2_655
H24A C35 3.5530 no . 4_555
H24A C36 3.2141 no . 4_555
H24A C37 3.3362 no . 4_555
H24A C41 3.5794 no . 4_555
H24A H22C 3.3845 no . 3_656
H24A H27A 3.3344 no . 3_656
H24A H41A 3.0364 no . 4_555
H24A H42A 3.2692 no . 4_555
H24B C34 3.5072 no . 4_555
H24B C35 3.0280 no . 4_555
H24B C36 3.2798 no . 4_555
H24B C40 3.1625 no . 4_555
H24B H40A 3.5551 no . 4_555
H24B H40B 2.5359 no . 4_555
H24B H41A 3.4603 no . 4_555
H24C C2 3.5262 no . 4_655
H24C C35 3.4670 no . 4_555
H24C C36 3.0960 no . 4_555
H24C C41 2.8963 no . 4_555
H24C H2B 3.3380 no . 4_655
H24C H2C 2.9071 no . 4_655
H24C H40B 3.3397 no . 4_555
H24C H41A 2.3183 no . 4_555
H24C H41B 2.9734 no . 4_555
H26A H6A 3.2737 no . 2_545
H26A H11A 3.2068 no . 2_545
H26A H11B 3.5852 no . 2_545
H26B H11A 3.5304 no . 2_545
H26C C11 2.6707 no . 2_545
H26C H11A 2.3989 no . 2_545
H26C H11B 2.6311 no . 2_545
H26C H11C 2.5329 no . 2_545
H27A C42 3.3573 no . 2_645
H27A H22A 3.1978 no . 3_656
H27A H22C 3.3433 no . 3_656
H27A H24A 3.3344 no . 3_656
H27A H41A 3.1095 no . 2_645
H27A H42A 2.5396 no . 2_645
H27A H42B 3.3762 no . 2_645
H27B H2B 3.2384 no . 2_545
H27B H41A 2.9752 no . 2_645
H27B H42A 3.2248 no . 2_645
H27B H42B 3.2864 no . 2_645
H27C C22 3.5177 no . 3_656
H27C H2B 2.7805 no . 2_545
H27C H11B 3.2063 no . 2_545
H27C H22A 2.7088 no . 3_656
H27C H22C 3.4826 no . 3_656
H27C H41A 3.3370 no . 2_645
H28A C39 3.2125 no . 4_555
H28A H39A 2.3464 no . 4_555
H28A H39B 3.4060 no . 4_555
H28B C33 3.5860 no . 4_555
H28B C34 3.5889 no . 4_555
H28B H22C 3.4715 no . 3_656
H28B H38B 3.0122 no . 4_555
H28B H39A 3.0001 no . 4_555
H28C C38 3.1915 no . 4_555
H28C H38A 3.2148 no . 4_555
H28C H38B 2.4705 no . 4_555
H28C H39A 3.0631 no . 4_555
H28C H39B 3.4841 no . 4_555
H30A C30 2.8277 no . 3_655
H30A H19A 3.3398 no . 3_655
H30A H30A 2.9195 no . 3_655
H30A H30B 2.8722 no . 3_655
H30A H30C 2.2529 no . 3_655
H30B C30 3.2067 no . 3_655
H30B C40 3.3368 no . 3_655
H30B H30A 2.8722 no . 3_655
H30B H30C 2.7135 no . 3_655
H30B H40A 3.1237 no . 3_655
H30B H40B 3.4618 no . 3_655
H30B H40C 2.8965 no . 3_655
H30C C19 3.4109 no . 3_655
H30C C30 2.6663 no . 3_655
H30C H19A 2.8906 no . 3_655
H30C H19B 3.0784 no . 3_655
H30C H30A 2.2529 no . 3_655
H30C H30B 2.7135 no . 3_655
H30C H30C 2.5980 no . 3_655
H30C H40C 2.9183 no . 3_655
H31A C4 3.4431 no . 1_655
H31A C19 3.2008 no . 3_655
H31A H4B 3.5520 no . 1_655
H31A H4C 2.6395 no . 1_655
H31A H7C 3.5180 no . 2_645
H31A H19A 2.9201 no . 3_655
H31A H19B 3.2109 no . 3_655
H31A H19C 2.9373 no . 3_655
H31B C4 3.5339 no . 1_655
H31B H4A 3.4373 no . 1_655
H31B H4B 3.5385 no . 1_655
H31B H4C 3.0632 no . 1_655
H31C H4C 3.3727 no . 1_655
H32A Te2 3.5845 no . 2_645
H32A C42 3.2859 no . 2_645
H32A H7A 3.5314 no . 2_645
H32A H42A 3.3479 no . 2_645
H32A H42B 3.5347 no . 2_645
H32A H42C 2.5390 no . 2_645
H32B Te2 3.2087 no . 2_645
H32B C7 3.0391 no . 2_645
H32B H7A 2.8376 no . 2_645
H32B H7B 2.5361 no . 2_645
H32B H7C 3.2859 no . 2_645
H32B H42C 3.4998 no . 2_645
H32C Te2 3.3946 no . 2_645
H32C C42 3.0035 no . 2_645
H32C H40C 3.5499 no . 3_655
H32C H42A 3.3555 no . 2_645
H32C H42B 2.8054 no . 2_645
H32C H42C 2.4370 no . 2_645
H38A H15C 3.5797 no . 4_554
H38A H28C 3.2148 no . 4_554
H38B C22 2.9073 no . 2_655
H38B C28 3.1622 no . 4_554
H38B H22A 3.0572 no . 2_655
H38B H22B 2.6157 no . 2_655
H38B H22C 2.5801 no . 2_655
H38B H28B 3.0122 no . 4_554
H38B H28C 2.4705 no . 4_554
H38C C22 3.5164 no . 2_655
H38C H22B 2.8367 no . 2_655
H38C H22C 3.3552 no . 2_655
H39A Te2 3.5080 no . 4_554
H39A C15 3.4678 no . 4_554
H39A C28 2.9537 no . 4_554
H39A H15A 3.3366 no . 4_554
H39A H15B 2.8128 no . 4_554
H39A H28A 2.3464 no . 4_554
H39A H28B 3.0001 no . 4_554
H39A H28C 3.0631 no . 4_554
H39B C15 2.9623 no . 4_554
H39B H8A 3.3271 no . 4_554
H39B H15A 2.6355 no . 4_554
H39B H15B 2.7394 no . 4_554
H39B H15C 3.0194 no . 4_554
H39B H28A 3.4060 no . 4_554
H39B H28C 3.4841 no . 4_554
H39C Te2 3.5623 no . 4_554
H39C H7B 3.2438 no . 4_554
H39C H8A 3.3182 no . 4_554
H39C H15A 3.3649 no . 4_554
H39C H15B 3.5868 no . 4_554
H40A C19 3.1545 no . 3_655
H40A H19A 2.3359 no . 3_655
H40A H19C 3.1679 no . 3_655
H40A H20B 3.2580 no . 3_655
H40A H24B 3.5551 no . 4_554
H40A H30B 3.1237 no . 3_655
H40B C24 3.3473 no . 4_554
H40B H19A 3.1056 no . 3_655
H40B H20B 2.7459 no . 3_655
H40B H24B 2.5359 no . 4_554
H40B H24C 3.3397 no . 4_554
H40B H30B 3.4618 no . 3_655
H40C C30 3.3567 no . 3_655
H40C H19A 3.2207 no . 3_655
H40C H30B 2.8965 no . 3_655
H40C H30C 2.9183 no . 3_655
H40C H32C 3.5499 no . 3_655
H41A C2 3.3640 no . 1_655
H41A C24 3.0608 no . 4_554
H41A C27 3.3233 no . 2_655
H41A H2B 2.7855 no . 1_655
H41A H2C 3.0653 no . 1_655
H41A H4A 3.3863 no . 1_655
H41A H4C 3.4795 no . 1_655
H41A H24A 3.0364 no . 4_554
H41A H24B 3.4603 no . 4_554
H41A H24C 2.3183 no . 4_554
H41A H27A 3.1095 no . 2_655
H41A H27B 2.9752 no . 2_655
H41A H27C 3.3370 no . 2_655
H41B C2 3.5638 no . 1_655
H41B C4 3.2626 no . 1_655
H41B H2B 3.3506 no . 1_655
H41B H2C 3.0249 no . 1_655
H41B H4A 3.1033 no . 1_655
H41B H4C 2.5907 no . 1_655
H41B H19C 3.5932 no . 3_655
H41B H24C 2.9734 no . 4_554
H41C H4A 3.1780 no . 1_655
H41C H4C 3.4127 no . 1_655
H41C H20A 3.1842 no . 2_655
H42A N6 2.8599 no . 2_655
H42A C22 3.2236 no . 2_655
H42A C27 3.3031 no . 2_655
H42A H22B 3.1906 no . 2_655
H42A H22C 2.5876 no . 2_655
H42A H24A 3.2692 no . 4_554
H42A H27A 2.5396 no . 2_655
H42A H27B 3.2248 no . 2_655
H42A H32A 3.3479 no . 2_655
H42A H32C 3.3555 no . 2_655
H42B N5 3.5952 no . 2_655
H42B C32 3.5890 no . 2_655
H42B H20A 3.5805 no . 2_655
H42B H20B 3.4455 no . 2_655
H42B H27A 3.3762 no . 2_655
H42B H27B 3.2864 no . 2_655
H42B H32A 3.5347 no . 2_655
H42B H32C 2.8054 no . 2_655
H42C C22 3.5693 no . 2_655
H42C C32 2.9171 no . 2_655
H42C H22B 3.0771 no . 2_655
H42C H22C 3.2353 no . 2_655
H42C H32A 2.5390 no . 2_655
H42C H32B 3.4998 no . 2_655
H42C H32C 2.4370 no . 2_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

