# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1576983'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.0038(6)
_cell_length_b                   10.0481(6)
_cell_length_c                   16.8445(11)
_cell_angle_alpha                96.049(4)
_cell_angle_beta                 93.448(3)
_cell_angle_gamma                111.328(4)
_cell_volume                     1559.56(17)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Te -0.5308 1.6751 19.9644 4.8174 19.0138 0.4209 6.1449 28.5284 2.5239 70.8403
4.3520 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C26 H42 B1 N7 O2 Te1 W1 
# Dc =      1.72 Fooo =    788.00 Mu =     46.54 M =    806.93
# Found Formula = C26 H42 B1 N7 O2 Te1 W1 
# Dc =      1.72 FOOO =    788.00 Mu =     46.54 M =    806.93

_chemical_formula_sum            'C26 H42 B1 N7 O2 Te1 W1'
_chemical_formula_moiety         'C18 H22 B1 N6 O2 Te1 W1, C8 H20 N1'
_chemical_compound_source        ?
_chemical_formula_weight         806.93


_cell_measurement_reflns_used    264700
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    4.654

# Sheldrick geometric approximatio 0.56 0.69 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.69
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            28686
_reflns_number_total             7381
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7381 
# Theoretical number of reflections is about 15107 


_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         28.030
_diffrn_measured_fraction_theta_max 0.978

_diffrn_reflns_theta_full        25.227
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -13
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.57
_oxford_diffrn_Wilson_scale      20.06

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     0
_refine_ls_number_parameters     346
_oxford_refine_ls_R_factor_ref   0.0681
_refine_ls_wR_factor_ref         0.1168
_refine_ls_goodness_of_fit_ref   1.0384
_refine_ls_shift/su_max          0.0009505
_refine_ls_shift/su_mean         0.0000184


# The values computed from all data 
_oxford_reflns_number_all        7380
_refine_ls_R_factor_all          0.0681
_refine_ls_wR_factor_all         0.1168

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5937
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_gt          0.1009

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 9.41P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Te1 Te 0.27695(5) 0.60515(5) 0.39078(3) 0.0416 1.0000 Uani . . . . . .
W1 W 0.44200(3) 0.87591(3) 0.243573(16) 0.0295 1.0000 Uani . . . . . .
O41 O 0.3007(6) 1.0476(6) 0.3536(4) 0.0486 1.0000 Uani . . . . . .
O42 O 0.1263(6) 0.7002(7) 0.1650(4) 0.0579 1.0000 Uani . . . . . .
N11 N 0.5100(6) 1.0389(6) 0.1528(3) 0.0307 1.0000 Uani . . . . . .
N12 N 0.6421(6) 1.0712(5) 0.1244(3) 0.0290 1.0000 Uani . . . . . .
N21 N 0.6691(5) 1.0051(6) 0.2956(3) 0.0310 1.0000 Uani . . . . . .
N22 N 0.7814(5) 1.0505(6) 0.2488(3) 0.0313 1.0000 Uani . . . . . .
N31 N 0.5508(6) 0.7661(6) 0.1621(3) 0.0314 1.0000 Uani . . . . . .
N32 N 0.6833(6) 0.8424(6) 0.1373(3) 0.0308 1.0000 Uani . . . . . .
N51 N 0.7720(6) 0.5851(6) 0.3453(3) 0.0356 1.0000 Uani . . . . . .
C1 C 0.3763(7) 0.7449(7) 0.3156(4) 0.0332 1.0000 Uani . . . . . .
C11 C 0.4410(8) 1.1083(7) 0.1149(4) 0.0364 1.0000 Uani . . . . . .
C12 C 0.5269(8) 1.1854(7) 0.0604(4) 0.0377 1.0000 Uani . . . . . .
C13 C 0.6520(8) 1.1596(7) 0.0690(4) 0.0355 1.0000 Uani . . . . . .
C14 C 0.2949(8) 1.1030(9) 0.1335(5) 0.0484 1.0000 Uani . . . . . .
C15 C 0.7844(10) 1.2206(10) 0.0258(5) 0.0534 1.0000 Uani . . . . . .
C21 C 0.7266(7) 1.0591(7) 0.3727(4) 0.0359 1.0000 Uani . . . . . .
C22 C 0.8746(8) 1.1387(8) 0.3743(5) 0.0408 1.0000 Uani . . . . . .
C23 C 0.9056(7) 1.1302(7) 0.2951(4) 0.0351 1.0000 Uani . . . . . .
C24 C 0.6378(9) 1.0335(9) 0.4414(4) 0.0442 1.0000 Uani . . . . . .
C25 C 1.0480(8) 1.1950(9) 0.2623(5) 0.0489 1.0000 Uani . . . . . .
C31 C 0.5143(8) 0.6266(7) 0.1307(4) 0.0369 1.0000 Uani . . . . . .
C32 C 0.6263(8) 0.6135(8) 0.0886(4) 0.0390 1.0000 Uani . . . . . .
C33 C 0.7303(8) 0.7498(8) 0.0930(4) 0.0359 1.0000 Uani . . . . . .
C34 C 0.3755(8) 0.5143(7) 0.1431(5) 0.0448 1.0000 Uani . . . . . .
C35 C 0.8731(8) 0.7960(9) 0.0606(5) 0.0458 1.0000 Uani . . . . . .
C41 C 0.3561(7) 0.9879(7) 0.3126(4) 0.0351 1.0000 Uani . . . . . .
C42 C 0.2457(8) 0.7680(8) 0.1914(4) 0.0381 1.0000 Uani . . . . . .
C51 C 0.8045(9) 0.6181(9) 0.4359(5) 0.0486 1.0000 Uani . . . . . .
C52 C 0.7436(11) 0.7209(11) 0.4759(5) 0.0622 1.0000 Uani . . . . . .
C53 C 0.8476(8) 0.4852(8) 0.3168(5) 0.0448 1.0000 Uani . . . . . .
C54 C 0.8264(10) 0.4374(10) 0.2270(6) 0.0602 1.0000 Uani . . . . . .
C55 C 0.8232(8) 0.7226(8) 0.3077(5) 0.0423 1.0000 Uani . . . . . .
C56 C 0.9803(9) 0.8134(9) 0.3288(6) 0.0609 1.0000 Uani . . . . . .
C57 C 0.6116(8) 0.5150(9) 0.3211(5) 0.0464 1.0000 Uani . . . . . .
C58 C 0.5371(10) 0.3683(10) 0.3476(7) 0.0715 1.0000 Uani . . . . . .
B1 B 0.7507(9) 1.0084(8) 0.1576(5) 0.0361 1.0000 Uani . . . . . .
H11 H 0.848(10) 1.058(9) 0.132(5) 0.0615 1.0000 Uiso . . . . . .
H121 H 0.5045 1.2422 0.0259 0.0450 1.0000 Uiso R . . . . .
H141 H 0.2575 1.1469 0.0947 0.0721 1.0000 Uiso R . . . . .
H142 H 0.3023 1.1535 0.1856 0.0719 1.0000 Uiso R . . . . .
H143 H 0.2311 1.0050 0.1324 0.0720 1.0000 Uiso R . . . . .
H151 H 0.7669 1.2753 -0.0139 0.0799 1.0000 Uiso R . . . . .
H152 H 0.8648 1.2816 0.0631 0.0799 1.0000 Uiso R . . . . .
H153 H 0.8083 1.1441 0.0002 0.0802 1.0000 Uiso R . . . . .
H221 H 0.9389 1.1881 0.4191 0.0492 1.0000 Uiso R . . . . .
H241 H 0.6980 1.0530 0.4910 0.0660 1.0000 Uiso R . . . . .
H242 H 0.5846 1.0957 0.4431 0.0658 1.0000 Uiso R . . . . .
H243 H 0.5717 0.9350 0.4339 0.0660 1.0000 Uiso R . . . . .
H251 H 1.1118 1.2754 0.2991 0.0731 1.0000 Uiso R . . . . .
H252 H 1.0342 1.2278 0.2121 0.0731 1.0000 Uiso R . . . . .
H253 H 1.0909 1.1238 0.2541 0.0732 1.0000 Uiso R . . . . .
H321 H 0.6302 0.5284 0.0622 0.0471 1.0000 Uiso R . . . . .
H341 H 0.3785 0.4211 0.1267 0.0669 1.0000 Uiso R . . . . .
H342 H 0.3605 0.5221 0.1987 0.0670 1.0000 Uiso R . . . . .
H343 H 0.2972 0.5241 0.1117 0.0671 1.0000 Uiso R . . . . .
H351 H 0.8815 0.7147 0.0288 0.0681 1.0000 Uiso R . . . . .
H352 H 0.9488 0.8307 0.1043 0.0680 1.0000 Uiso R . . . . .
H353 H 0.8837 0.8712 0.0280 0.0681 1.0000 Uiso R . . . . .
H511 H 0.9081 0.6606 0.4484 0.0576 1.0000 Uiso R . . . . .
H512 H 0.7672 0.5275 0.4571 0.0581 1.0000 Uiso R . . . . .
H521 H 0.7622 0.7292 0.5330 0.0931 1.0000 Uiso R . . . . .
H522 H 0.7878 0.8146 0.4590 0.0929 1.0000 Uiso R . . . . .
H523 H 0.6410 0.6849 0.4612 0.0929 1.0000 Uiso R . . . . .
H531 H 0.9499 0.5352 0.3328 0.0540 1.0000 Uiso R . . . . .
H532 H 0.8114 0.4007 0.3435 0.0541 1.0000 Uiso R . . . . .
H541 H 0.8819 0.3787 0.2145 0.0900 1.0000 Uiso R . . . . .
H542 H 0.8583 0.5202 0.1990 0.0899 1.0000 Uiso R . . . . .
H543 H 0.7259 0.3822 0.2100 0.0899 1.0000 Uiso R . . . . .
H551 H 0.7671 0.7781 0.3254 0.0508 1.0000 Uiso R . . . . .
H552 H 0.8041 0.6963 0.2501 0.0510 1.0000 Uiso R . . . . .
H561 H 1.0062 0.8899 0.2966 0.0910 1.0000 Uiso R . . . . .
H562 H 0.9988 0.8528 0.3844 0.0910 1.0000 Uiso R . . . . .
H563 H 1.0368 0.7562 0.3181 0.0909 1.0000 Uiso R . . . . .
H571 H 0.5663 0.5791 0.3435 0.0551 1.0000 Uiso R . . . . .
H572 H 0.5968 0.5044 0.2632 0.0551 1.0000 Uiso R . . . . .
H581 H 0.4350 0.3361 0.3334 0.1070 1.0000 Uiso R . . . . .
H582 H 0.5567 0.3756 0.4048 0.1069 1.0000 Uiso R . . . . .
H583 H 0.5732 0.3002 0.3218 0.1069 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2787(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1 . C1 . 2.018(7) yes
W1 . N11 . 2.308(5) yes
W1 . N21 . 2.234(5) yes
W1 . N31 . 2.240(5) yes
W1 . C1 . 1.855(7) yes
W1 . C41 . 1.975(7) yes
W1 . C42 . 1.961(7) yes
O41 . C41 . 1.161(8) yes
O42 . C42 . 1.171(9) yes
N11 . N12 . 1.370(7) yes
N11 . C11 . 1.327(8) yes
N12 . C13 . 1.339(8) yes
N12 . B1 . 1.547(10) yes
N21 . N22 . 1.378(7) yes
N21 . C21 . 1.359(9) yes
N22 . C23 . 1.350(8) yes
N22 . B1 . 1.531(10) yes
N31 . N32 . 1.384(7) yes
N31 . C31 . 1.351(9) yes
N32 . C33 . 1.363(8) yes
N32 . B1 . 1.546(9) yes
N51 . C51 . 1.517(9) yes
N51 . C53 . 1.518(9) yes
N51 . C55 . 1.510(8) yes
N51 . C57 . 1.508(9) yes
C11 . C12 . 1.394(10) yes
C11 . C14 . 1.497(10) yes
C12 . C13 . 1.370(10) yes
C12 . H121 . 0.927 no
C13 . C15 . 1.510(11) yes
C14 . H141 . 0.956 no
C14 . H142 . 0.952 no
C14 . H143 . 0.956 no
C15 . H151 . 0.955 no
C15 . H152 . 0.958 no
C15 . H153 . 0.954 no
C21 . C22 . 1.401(10) yes
C21 . C24 . 1.488(10) yes
C22 . C23 . 1.389(10) yes
C22 . H221 . 0.928 no
C23 . C25 . 1.500(9) yes
C24 . H241 . 0.958 no
C24 . H242 . 0.957 no
C24 . H243 . 0.959 no
C25 . H251 . 0.958 no
C25 . H252 . 0.959 no
C25 . H253 . 0.961 no
C31 . C32 . 1.400(10) yes
C31 . C34 . 1.480(10) yes
C32 . C33 . 1.378(10) yes
C32 . H321 . 0.936 no
C33 . C35 . 1.489(10) yes
C34 . H341 . 0.959 no
C34 . H342 . 0.957 no
C34 . H343 . 0.960 no
C35 . H351 . 0.961 no
C35 . H352 . 0.962 no
C35 . H353 . 0.960 no
C51 . C52 . 1.501(12) yes
C51 . H511 . 0.966 no
C51 . H512 . 0.966 no
C52 . H521 . 0.958 no
C52 . H522 . 0.966 no
C52 . H523 . 0.962 no
C53 . C54 . 1.516(12) yes
C53 . H531 . 0.968 no
C53 . H532 . 0.966 no
C54 . H541 . 0.962 no
C54 . H542 . 0.962 no
C54 . H543 . 0.963 no
C55 . C56 . 1.500(11) yes
C55 . H551 . 0.963 no
C55 . H552 . 0.966 no
C56 . H561 . 0.955 no
C56 . H562 . 0.958 no
C56 . H563 . 0.952 no
C57 . C58 . 1.520(12) yes
C57 . H571 . 0.972 no
C57 . H572 . 0.965 no
C58 . H581 . 0.959 no
C58 . H582 . 0.962 no
C58 . H583 . 0.962 no
B1 . H11 . 1.06(9) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 . W1 . N21 . 80.08(19) yes
N11 . W1 . N31 . 80.30(19) yes
N21 . W1 . N31 . 82.5(2) yes
N11 . W1 . C1 . 176.6(2) yes
N21 . W1 . C1 . 102.8(2) yes
N31 . W1 . C1 . 101.9(2) yes
N11 . W1 . C41 . 95.4(2) yes
N21 . W1 . C41 . 94.9(2) yes
N31 . W1 . C41 . 175.3(2) yes
C1 . W1 . C41 . 82.5(3) yes
N11 . W1 . C42 . 96.3(2) yes
N21 . W1 . C42 . 176.3(2) yes
N31 . W1 . C42 . 96.0(3) yes
C1 . W1 . C42 . 80.9(3) yes
C41 . W1 . C42 . 86.5(3) yes
W1 . N11 . N12 . 119.8(4) yes
W1 . N11 . C11 . 132.6(5) yes
N12 . N11 . C11 . 107.4(5) yes
N11 . N12 . C13 . 108.5(5) yes
N11 . N12 . B1 . 120.5(5) yes
C13 . N12 . B1 . 131.0(6) yes
W1 . N21 . N22 . 122.6(4) yes
W1 . N21 . C21 . 131.0(4) yes
N22 . N21 . C21 . 106.3(5) yes
N21 . N22 . C23 . 110.4(5) yes
N21 . N22 . B1 . 119.1(5) yes
C23 . N22 . B1 . 130.5(6) yes
W1 . N31 . N32 . 121.0(4) yes
W1 . N31 . C31 . 132.0(5) yes
N32 . N31 . C31 . 107.0(5) yes
N31 . N32 . C33 . 109.6(5) yes
N31 . N32 . B1 . 120.1(5) yes
C33 . N32 . B1 . 130.3(6) yes
C51 . N51 . C53 . 107.0(6) yes
C51 . N51 . C55 . 110.5(6) yes
C53 . N51 . C55 . 111.5(6) yes
C51 . N51 . C57 . 111.0(6) yes
C53 . N51 . C57 . 110.7(6) yes
C55 . N51 . C57 . 106.2(5) yes
Te1 . C1 . W1 . 171.7(4) yes
N11 . C11 . C12 . 109.8(6) yes
N11 . C11 . C14 . 122.2(6) yes
C12 . C11 . C14 . 128.0(6) yes
C11 . C12 . C13 . 105.0(6) yes
C11 . C12 . H121 . 127.5 no
C13 . C12 . H121 . 127.5 no
C12 . C13 . N12 . 109.3(6) yes
C12 . C13 . C15 . 127.3(6) yes
N12 . C13 . C15 . 123.4(6) yes
C11 . C14 . H141 . 109.5 no
C11 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.5 no
C11 . C14 . H143 . 109.9 no
H141 . C14 . H143 . 109.7 no
H142 . C14 . H143 . 108.8 no
C13 . C15 . H151 . 110.1 no
C13 . C15 . H152 . 110.2 no
H151 . C15 . H152 . 109.1 no
C13 . C15 . H153 . 109.9 no
H151 . C15 . H153 . 109.1 no
H152 . C15 . H153 . 108.4 no
N21 . C21 . C22 . 109.4(6) yes
N21 . C21 . C24 . 122.3(6) yes
C22 . C21 . C24 . 128.3(7) yes
C21 . C22 . C23 . 106.2(6) yes
C21 . C22 . H221 . 127.0 no
C23 . C22 . H221 . 126.8 no
C22 . C23 . N22 . 107.7(6) yes
C22 . C23 . C25 . 128.8(6) yes
N22 . C23 . C25 . 123.6(6) yes
C21 . C24 . H241 . 110.6 no
C21 . C24 . H242 . 108.9 no
H241 . C24 . H242 . 109.3 no
C21 . C24 . H243 . 109.2 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.3 no
C23 . C25 . H251 . 110.2 no
C23 . C25 . H252 . 110.0 no
H251 . C25 . H252 . 108.7 no
C23 . C25 . H253 . 109.6 no
H251 . C25 . H253 . 109.1 no
H252 . C25 . H253 . 109.2 no
N31 . C31 . C32 . 108.9(6) yes
N31 . C31 . C34 . 121.6(6) yes
C32 . C31 . C34 . 129.5(7) yes
C31 . C32 . C33 . 107.1(6) yes
C31 . C32 . H321 . 126.7 no
C33 . C32 . H321 . 126.2 no
C32 . C33 . N32 . 107.4(6) yes
C32 . C33 . C35 . 129.2(6) yes
N32 . C33 . C35 . 123.3(6) yes
C31 . C34 . H341 . 108.9 no
C31 . C34 . H342 . 110.0 no
H341 . C34 . H342 . 109.0 no
C31 . C34 . H343 . 110.4 no
H341 . C34 . H343 . 108.9 no
H342 . C34 . H343 . 109.6 no
C33 . C35 . H351 . 109.2 no
C33 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 108.8 no
C33 . C35 . H353 . 111.0 no
H351 . C35 . H353 . 109.3 no
H352 . C35 . H353 . 109.0 no
W1 . C41 . O41 . 176.8(6) yes
W1 . C42 . O42 . 175.6(6) yes
N51 . C51 . C52 . 115.3(7) yes
N51 . C51 . H511 . 107.9 no
C52 . C51 . H511 . 107.3 no
N51 . C51 . H512 . 107.3 no
C52 . C51 . H512 . 109.3 no
H511 . C51 . H512 . 109.6 no
C51 . C52 . H521 . 109.7 no
C51 . C52 . H522 . 109.8 no
H521 . C52 . H522 . 109.3 no
C51 . C52 . H523 . 109.3 no
H521 . C52 . H523 . 109.2 no
H522 . C52 . H523 . 109.6 no
N51 . C53 . C54 . 115.3(6) yes
N51 . C53 . H531 . 107.7 no
C54 . C53 . H531 . 108.2 no
N51 . C53 . H532 . 107.4 no
C54 . C53 . H532 . 108.5 no
H531 . C53 . H532 . 109.6 no
C53 . C54 . H541 . 109.2 no
C53 . C54 . H542 . 109.9 no
H541 . C54 . H542 . 109.3 no
C53 . C54 . H543 . 109.8 no
H541 . C54 . H543 . 109.4 no
H542 . C54 . H543 . 109.2 no
N51 . C55 . C56 . 114.5(6) yes
N51 . C55 . H551 . 107.4 no
C56 . C55 . H551 . 108.8 no
N51 . C55 . H552 . 107.7 no
C56 . C55 . H552 . 109.0 no
H551 . C55 . H552 . 109.3 no
C55 . C56 . H561 . 108.7 no
C55 . C56 . H562 . 110.4 no
H561 . C56 . H562 . 109.5 no
C55 . C56 . H563 . 109.8 no
H561 . C56 . H563 . 109.2 no
H562 . C56 . H563 . 109.2 no
N51 . C57 . C58 . 115.8(7) yes
N51 . C57 . H571 . 108.3 no
C58 . C57 . H571 . 107.9 no
N51 . C57 . H572 . 107.4 no
C58 . C57 . H572 . 108.3 no
H571 . C57 . H572 . 109.0 no
C57 . C58 . H581 . 109.7 no
C57 . C58 . H582 . 109.4 no
H581 . C58 . H582 . 109.5 no
C57 . C58 . H583 . 109.5 no
H581 . C58 . H583 . 109.6 no
H582 . C58 . H583 . 109.1 no
N12 . B1 . N32 . 108.4(6) yes
N12 . B1 . N22 . 109.6(5) yes
N32 . B1 . N22 . 109.6(6) yes
N12 . B1 . H11 . 106(5) no
N32 . B1 . H11 . 115(5) no
N22 . B1 . H11 . 108(5) no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 28/05/13 at 12:07:57
#
#LIST     12                                                                    
BLOCK SCALE X'S, TE(1,U'S) UNTIL B(1) 
CONT H(11,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 28/05/13 at 12:07:57
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 1 1 x .
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1576984'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 B N6 O2 Te W'
_chemical_formula_weight         753.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1515(3)
_cell_length_b                   14.7348(4)
_cell_length_c                   17.8819(4)
_cell_angle_alpha                70.872(2)
_cell_angle_beta                 89.962(2)
_cell_angle_gamma                75.377(2)
_cell_volume                     2675.28(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    28605
_cell_measurement_theta_min      2.6140
_cell_measurement_theta_max      73.7010

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.658
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    16.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08288
_exptl_absorpt_correction_T_max  0.18355
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            47991
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0506
_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       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.626
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9451
_reflns_number_gt                8863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+10.3642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9451
_refine_ls_number_parameters     661
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.099
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.75713(3) 0.13658(2) 0.73763(2) 0.03653(12) Uani 1 1 d . . . . .
W2 W 0.73398(3) 0.37852(2) 0.26674(2) 0.03593(12) Uani 1 1 d D . . . .
Te1 Te 0.54853(7) 0.10070(7) 0.91097(4) 0.0830(3) Uani 1 1 d . . . . .
O4 O 1.0019(5) 0.3371(5) 0.3458(4) 0.0619(15) Uani 1 1 d . . . . .
N10 N 0.7308(6) 0.2204(4) 0.2990(3) 0.0392(12) Uani 1 1 d . . . . .
N11 N 0.6332(5) 0.3633(4) 0.3798(3) 0.0367(12) Uani 1 1 d . . . . .
C1 C 0.6723(8) 0.1275(6) 0.8246(5) 0.0515(18) Uani 1 1 d . . . . .
N2 N 1.0394(5) 0.1352(4) 0.7479(4) 0.0422(13) Uani 1 1 d . . . . .
N5 N 0.8473(5) 0.1375(4) 0.6226(3) 0.0378(12) Uani 1 1 d . . . . .
N4 N 0.9000(6) 0.3026(4) 0.6731(3) 0.0422(13) Uani 1 1 d . . . . .
N8 N 0.4656(5) 0.3490(4) 0.2462(4) 0.0424(13) Uani 1 1 d . . . . .
N6 N 0.9534(5) 0.1711(4) 0.6081(3) 0.0400(12) Uani 1 1 d . . . . .
N3 N 0.7889(6) 0.2874(4) 0.7024(3) 0.0407(12) Uani 1 1 d . . . . .
N9 N 0.6246(6) 0.1934(4) 0.3245(3) 0.0426(13) Uani 1 1 d . . . . .
N7 N 0.5445(5) 0.4045(4) 0.2105(3) 0.0388(12) Uani 1 1 d . . . . .
O2 O 0.4845(5) 0.2049(6) 0.6566(4) 0.076(2) Uani 1 1 d . . . . .
N12 N 0.5350(5) 0.3206(4) 0.3886(3) 0.0386(12) Uani 1 1 d . . . . .
N1 N 0.9524(6) 0.0905(4) 0.7882(3) 0.0388(12) Uani 1 1 d . . . . .
C7 C 0.6976(12) 0.2551(7) 1.0827(6) 0.084(3) Uani 1 1 d . . . . .
H7 H 0.726148 0.283852 1.115805 0.101 Uiso 1 1 calc R U . . .
O1 O 0.7318(8) -0.0820(5) 0.7735(5) 0.087(2) Uani 1 1 d . . . . .
C121 C 0.6397(7) 0.3946(5) 0.4413(4) 0.0396(14) Uani 1 1 d . . . . .
C114 C 0.6460(8) 0.0939(5) 0.3410(5) 0.0481(17) Uani 1 1 d . . . . .
C116 C 0.8176(7) 0.1382(5) 0.3004(4) 0.0427(15) Uani 1 1 d . . . . .
C119 C 0.4802(7) 0.3288(5) 0.4542(4) 0.0451(16) Uani 1 1 d . . . . .
C118 C 0.3674(8) 0.2918(7) 0.4791(5) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.310314 0.309607 0.433293 0.088 Uiso 1 1 calc R U . . .
H11B H 0.327584 0.321547 0.516259 0.088 Uiso 1 1 calc R U . . .
H11C H 0.392298 0.220610 0.503795 0.088 Uiso 1 1 calc R U . . .
C3 C 0.7447(8) -0.0030(7) 0.7597(5) 0.057(2) Uani 1 1 d . . . . .
C031 C 0.8258(8) 0.1086(5) 0.5612(4) 0.0475(17) Uani 1 1 d . . . . .
C117 C 0.9444(8) 0.1395(6) 0.2755(5) 0.056(2) Uani 1 1 d . . . . .
H11D H 0.938611 0.179309 0.220408 0.084 Uiso 1 1 calc R U . . .
H11E H 0.992517 0.072656 0.283123 0.084 Uiso 1 1 calc R U . . .
H11F H 0.983979 0.167311 0.306930 0.084 Uiso 1 1 calc R U . . .
C115 C 0.7679(8) 0.0578(6) 0.3262(5) 0.0521(18) Uani 1 1 d . . . . .
H115 H 0.808207 -0.008084 0.332585 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9465(9) -0.0428(7) 0.9145(5) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.873569 -0.001414 0.926917 0.087 Uiso 1 1 calc R U . . .
H10B H 1.000818 -0.080767 0.962064 0.087 Uiso 1 1 calc R U . . .
H10C H 0.922722 -0.087334 0.892073 0.087 Uiso 1 1 calc R U . . .
C111 C 0.3612(7) 0.3763(6) 0.1999(5) 0.0511(18) Uani 1 1 d . . . . .
C109 C 0.4838(7) 0.4688(6) 0.1406(4) 0.0478(17) Uani 1 1 d . . . . .
C13 C 1.1510(7) 0.0917(6) 0.7909(5) 0.0516(18) Uani 1 1 d . . . . .
C21 C 0.9943(8) 0.1612(6) 0.5409(5) 0.0509(18) Uani 1 1 d . . . . .
B2 B 0.5061(8) 0.2703(6) 0.3308(5) 0.0465(19) Uani 1 1 d . . . . .
H2 H 0.440076 0.237414 0.349340 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7845(9) 0.4461(6) 0.6760(5) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.757779 0.512906 0.671448 0.076 Uiso 1 1 calc R U . . .
C11 C 1.0126(8) 0.0212(6) 0.8559(4) 0.0476(17) Uani 1 1 d . . . . .
C16 C 0.8961(9) 0.3984(5) 0.6573(5) 0.055(2) Uani 1 1 d . . . . .
C18 C 0.7186(8) 0.3746(6) 0.7031(5) 0.0518(19) Uani 1 1 d . . . . .
C113 C 0.5517(9) 0.0383(6) 0.3700(6) 0.063(2) Uani 1 1 d . . . . .
H11G H 0.530125 0.042444 0.421039 0.095 Uiso 1 1 calc R U . . .
H11H H 0.585258 -0.030274 0.374788 0.095 Uiso 1 1 calc R U . . .
H11I H 0.478692 0.066788 0.333109 0.095 Uiso 1 1 calc R U . . .
C19 C 0.5912(9) 0.3855(7) 0.7301(6) 0.068(2) Uani 1 1 d . . . . .
H19A H 0.537891 0.374929 0.693440 0.102 Uiso 1 1 calc R U . . .
H19B H 0.559150 0.451313 0.732413 0.102 Uiso 1 1 calc R U . . .
H19C H 0.594281 0.337186 0.781950 0.102 Uiso 1 1 calc R U . . .
C2 C 0.5855(8) 0.1821(7) 0.6832(4) 0.0535(19) Uani 1 1 d . . . . .
C048 C 0.7163(9) 0.0677(7) 0.5557(5) 0.062(2) Uani 1 1 d . . . . .
H04A H 0.728754 0.003723 0.596393 0.093 Uiso 1 1 calc R U . . .
H04B H 0.708829 0.060717 0.504481 0.093 Uiso 1 1 calc R U . . .
H04C H 0.641636 0.112502 0.562683 0.093 Uiso 1 1 calc R U . . .
C122 C 0.7379(8) 0.4410(7) 0.4547(5) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.817444 0.402623 0.447120 0.086 Uiso 1 1 calc R U . . .
H12B H 0.738562 0.442557 0.507896 0.086 Uiso 1 1 calc R U . . .
H12C H 0.721015 0.507728 0.417587 0.086 Uiso 1 1 calc R U . . .
C14 C 1.2681(8) 0.1226(8) 0.7633(6) 0.065(2) Uani 1 1 d . . . . .
H14A H 1.266739 0.139864 0.706583 0.098 Uiso 1 1 calc R U . . .
H14B H 1.339839 0.068335 0.788012 0.098 Uiso 1 1 calc R U . . .
H14C H 1.271563 0.179198 0.777752 0.098 Uiso 1 1 calc R U . . .
C110 C 0.3694(7) 0.4515(6) 0.1321(5) 0.0543(19) Uani 1 1 d . . . . .
H110 H 0.309871 0.484303 0.088897 0.065 Uiso 1 1 calc R U . . .
C052 C 0.9168(8) 0.1211(6) 0.5100(4) 0.0530(19) Uani 1 1 d . . . . .
H052 H 0.924267 0.105423 0.463576 0.064 Uiso 1 1 calc R U . . .
C108 C 0.5415(8) 0.5431(7) 0.0840(5) 0.057(2) Uani 1 1 d . . . . .
H10D H 0.561645 0.585580 0.110030 0.085 Uiso 1 1 calc R U . . .
H10E H 0.483769 0.582711 0.038282 0.085 Uiso 1 1 calc R U . . .
H10F H 0.615979 0.508350 0.067533 0.085 Uiso 1 1 calc R U . . .
C120 C 0.5432(7) 0.3747(6) 0.4878(4) 0.0486(17) Uani 1 1 d . . . . .
H120 H 0.525399 0.390183 0.533664 0.058 Uiso 1 1 calc R U . . .
C12 C 1.1355(8) 0.0201(6) 0.8589(5) 0.0540(19) Uani 1 1 d . . . . .
H12 H 1.196786 -0.021405 0.899429 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7111(9) 0.2129(7) 0.9656(5) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.749362 0.213375 0.919260 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7525(10) 0.2557(7) 1.0158(6) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.818074 0.284781 1.003037 0.086 Uiso 1 1 calc R U . . .
C124 C 0.9018(8) 0.3498(5) 0.3203(4) 0.0472(17) Uani 1 1 d . . . . .
B1 B 1.0028(7) 0.2150(7) 0.6646(5) 0.0438(18) Uani 1 1 d . . . . .
H1 H 1.075207 0.238177 0.644125 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5549(10) 0.1697(8) 1.0536(5) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.488134 0.141997 1.065897 0.086 Uiso 1 1 calc R U . . .
C15 C 1.0033(11) 0.4398(7) 0.6240(7) 0.086(4) Uani 1 1 d . . . . .
H15A H 1.075575 0.407552 0.661372 0.130 Uiso 1 1 calc R U . . .
H15B H 0.981577 0.510161 0.614505 0.130 Uiso 1 1 calc R U . . .
H15C H 1.020756 0.427816 0.574953 0.130 Uiso 1 1 calc R U . . .
C6 C 0.5974(12) 0.2118(8) 1.1041(6) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.560682 0.211361 1.150910 0.100 Uiso 1 1 calc R U . . .
C20 C 1.1119(8) 0.1870(8) 0.5096(5) 0.070(3) Uani 1 1 d . . . . .
H20A H 1.103835 0.256308 0.500333 0.104 Uiso 1 1 calc R U . . .
H20B H 1.125045 0.173771 0.460677 0.104 Uiso 1 1 calc R U . . .
H20C H 1.181398 0.147238 0.547890 0.104 Uiso 1 1 calc R U . . .
C4 C 0.6129(9) 0.1693(7) 0.9843(5) 0.060(2) Uani 1 1 d . . . . .
C112 C 0.2560(9) 0.3271(8) 0.2234(7) 0.078(3) Uani 1 1 d . . . . .
H11J H 0.287175 0.256465 0.235249 0.116 Uiso 1 1 calc R U . . .
H11K H 0.191725 0.353591 0.180282 0.116 Uiso 1 1 calc R U . . .
H11L H 0.222484 0.340114 0.269437 0.116 Uiso 1 1 calc R U . . .
C102 C 0.9070(8) 0.5805(5) 0.0826(4) 0.068(3) Uani 0.895(2) 1 d G U P A 1
C103 C 0.9873(8) 0.5982(7) 0.1323(4) 0.093(4) Uani 0.895(2) 1 d G U P A 1
H103 H 1.048103 0.545359 0.166782 0.111 Uiso 0.895(2) 1 calc R U P A 1
C104 C 0.9768(10) 0.6949(8) 0.1306(5) 0.111(5) Uani 0.895(2) 1 d G U P A 1
H104 H 1.030478 0.706808 0.163833 0.133 Uiso 0.895(2) 1 calc R U P A 1
C105 C 0.8859(12) 0.7739(5) 0.0791(6) 0.116(5) Uani 0.895(2) 1 d G U P A 1
H105 H 0.878829 0.838631 0.077915 0.140 Uiso 0.895(2) 1 calc R U P A 1
C106 C 0.8056(9) 0.7562(5) 0.0294(6) 0.114(5) Uani 0.895(2) 1 d G U P A 1
H106 H 0.744801 0.809006 -0.005054 0.137 Uiso 0.895(2) 1 calc R U P A 1
C107 C 0.8162(7) 0.6594(6) 0.0312(4) 0.085(3) Uani 0.895(2) 1 d G U P A 1
H107 H 0.762424 0.647558 -0.002106 0.102 Uiso 0.895(2) 1 calc R U P A 1
Te2 Te 0.92297(6) 0.43443(5) 0.08413(4) 0.0571(2) Uani 0.895(2) 1 d . . P A 1
O3 O 0.7148(8) 0.5994(5) 0.2430(5) 0.068(2) Uani 0.895(2) 1 d . . P A 1
C123 C 0.7208(18) 0.5241(8) 0.2504(7) 0.045(2) Uani 0.895(2) 1 d . U P A 1
C101 C 0.8151(11) 0.3993(9) 0.1800(7) 0.044(2) Uani 0.895(2) 1 d . U P A 1
C12A C 0.72(2) 0.504(5) 0.261(7) 0.06(2) Uiso 0.105(2) 1 d D U P A 2
Te2A Te 0.7190(15) 0.6553(13) 0.2223(10) 0.153(6) Uiso 0.105(2) 1 d D . P A 2
C10A C 0.867(8) 0.670(10) 0.150(7) 0.125(13) Uiso 0.105(2) 1 d DG U P A 2
C10B C 0.981(12) 0.654(9) 0.189(5) 0.128(15) Uiso 0.105(2) 1 d G U P A 2
C10C C 1.080(8) 0.676(10) 0.147(9) 0.15(5) Uiso 0.105(2) 1 d G U P A 2
C10D C 1.065(10) 0.715(11) 0.064(8) 0.16(5) Uiso 0.105(2) 1 d G U P A 2
C10E C 0.951(13) 0.731(11) 0.024(5) 0.18(5) Uiso 0.105(2) 1 d G U P A 2
C10F C 0.851(8) 0.709(11) 0.067(7) 0.19(6) Uiso 0.105(2) 1 d G U P A 2
C12B C 0.839(12) 0.382(11) 0.175(6) 0.05(2) Uiso 0.105(2) 1 d D U P A 2
O3A O 0.915(8) 0.369(10) 0.132(6) 0.15(4) Uiso 0.105(2) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.805(8) . ?
W1 C2 1.997(9) . ?
W1 C3 2.004(9) . ?
W1 N1 2.207(6) . ?
W1 N3 2.222(6) . ?
W1 N5 2.287(6) . ?
W2 C101 1.773(11) . ?
W2 C12A 1.79(2) . ?
W2 C124 1.984(8) . ?
W2 C12B 2.01(2) . ?
W2 C123 2.034(10) . ?
W2 N10 2.219(5) . ?
W2 N7 2.229(6) . ?
W2 N11 2.287(6) . ?
Te1 C1 2.078(8) . ?
Te1 C4 2.119(9) . ?
O4 C124 1.152(10) . ?
N10 C116 1.339(9) . ?
N10 N9 1.373(9) . ?
N11 C121 1.332(9) . ?
N11 N12 1.380(8) . ?
N2 C13 1.351(10) . ?
N2 N1 1.381(9) . ?
N2 B1 1.542(10) . ?
N5 C031 1.343(9) . ?
N5 N6 1.387(8) . ?
N4 C16 1.334(9) . ?
N4 N3 1.387(9) . ?
N4 B1 1.544(10) . ?
N8 C111 1.323(10) . ?
N8 N7 1.368(9) . ?
N8 B2 1.557(10) . ?
N6 C21 1.324(10) . ?
N6 B1 1.534(10) . ?
N3 C18 1.330(9) . ?
N9 C114 1.353(9) . ?
N9 B2 1.540(11) . ?
N7 C109 1.349(9) . ?
O2 C2 1.146(10) . ?
N12 C119 1.349(9) . ?
N12 B2 1.530(10) . ?
N1 C11 1.343(9) . ?
C7 C8 1.341(16) . ?
C7 C6 1.415(18) . ?
C7 H7 0.9300 . ?
O1 C3 1.154(11) . ?
C121 C120 1.390(10) . ?
C121 C122 1.486(10) . ?
C114 C115 1.388(12) . ?
C114 C113 1.484(12) . ?
C116 C115 1.377(11) . ?
C116 C117 1.484(11) . ?
C119 C120 1.348(11) . ?
C119 C118 1.505(11) . ?
C118 H11A 0.9600 . ?
C118 H11B 0.9600 . ?
C118 H11C 0.9600 . ?
C031 C052 1.372(11) . ?
C031 C048 1.509(11) . ?
C117 H11D 0.9600 . ?
C117 H11E 0.9600 . ?
C117 H11F 0.9600 . ?
C115 H115 0.9300 . ?
C10 C11 1.494(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C111 C110 1.370(12) . ?
C111 C112 1.519(12) . ?
C109 C110 1.380(12) . ?
C109 C108 1.506(12) . ?
C13 C12 1.369(12) . ?
C13 C14 1.519(11) . ?
C21 C052 1.370(12) . ?
C21 C20 1.512(11) . ?
B2 H2 0.9800 . ?
C17 C16 1.366(14) . ?
C17 C18 1.393(13) . ?
C17 H17 0.9300 . ?
C11 C12 1.367(12) . ?
C16 C15 1.512(13) . ?
C18 C19 1.488(12) . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C048 H04A 0.9600 . ?
C048 H04B 0.9600 . ?
C048 H04C 0.9600 . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C110 H110 0.9300 . ?
C052 H052 0.9300 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C120 H120 0.9300 . ?
C12 H12 0.9300 . ?
C9 C8 1.392(12) . ?
C9 C4 1.392(14) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
B1 H1 0.9800 . ?
C5 C6 1.393(15) . ?
C5 C4 1.398(12) . ?
C5 H5 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C112 H11J 0.9600 . ?
C112 H11K 0.9600 . ?
C112 H11L 0.9600 . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C102 Te2 2.105(6) . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C104 H104 0.9300 . ?
C105 C106 1.3900 . ?
C105 H105 0.9300 . ?
C106 C107 1.3900 . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
Te2 C101 2.094(11) . ?
O3 C123 1.057(12) . ?
C12A Te2A 2.093(14) . ?
Te2A C10A 2.11(2) . ?
C10A C10B 1.3900 . ?
C10A C10F 1.3900 . ?
C10B C10C 1.3900 . ?
C10C C10D 1.3900 . ?
C10D C10E 1.3900 . ?
C10E C10F 1.3900 . ?
C12B O3A 1.16(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C2 82.1(3) . . ?
C1 W1 C3 82.8(4) . . ?
C2 W1 C3 86.9(4) . . ?
C1 W1 N1 102.5(3) . . ?
C2 W1 N1 175.3(2) . . ?
C3 W1 N1 94.5(3) . . ?
C1 W1 N3 104.4(3) . . ?
C2 W1 N3 95.6(3) . . ?
C3 W1 N3 172.6(3) . . ?
N1 W1 N3 82.4(2) . . ?
C1 W1 N5 172.3(3) . . ?
C2 W1 N5 92.5(3) . . ?
C3 W1 N5 91.4(3) . . ?
N1 W1 N5 83.0(2) . . ?
N3 W1 N5 81.5(2) . . ?
C101 W2 C124 82.9(5) . . ?
C12A W2 C124 84(8) . . ?
C12A W2 C12B 95(6) . . ?
C124 W2 C12B 79(4) . . ?
C101 W2 C123 84.6(6) . . ?
C124 W2 C123 86.1(6) . . ?
C101 W2 N10 103.7(4) . . ?
C12A W2 N10 167(4) . . ?
C124 W2 N10 95.7(3) . . ?
C12B W2 N10 97(4) . . ?
C123 W2 N10 171.6(4) . . ?
C101 W2 N7 98.8(5) . . ?
C12A W2 N7 98(8) . . ?
C124 W2 N7 177.5(2) . . ?
C12B W2 N7 102(4) . . ?
C123 W2 N7 96.0(6) . . ?
N10 W2 N7 82.1(2) . . ?
C101 W2 N11 175.2(5) . . ?
C12A W2 N11 87(4) . . ?
C124 W2 N11 95.2(3) . . ?
C12B W2 N11 174(4) . . ?
C123 W2 N11 90.8(4) . . ?
N10 W2 N11 80.9(2) . . ?
N7 W2 N11 83.3(2) . . ?
C1 Te1 C4 97.2(3) . . ?
C116 N10 N9 108.1(6) . . ?
C116 N10 W2 132.2(5) . . ?
N9 N10 W2 119.7(4) . . ?
C121 N11 N12 107.1(6) . . ?
C121 N11 W2 134.3(5) . . ?
N12 N11 W2 118.4(4) . . ?
W1 C1 Te1 165.5(5) . . ?
C13 N2 N1 108.7(6) . . ?
C13 N2 B1 130.9(7) . . ?
N1 N2 B1 120.2(6) . . ?
C031 N5 N6 105.8(6) . . ?
C031 N5 W1 135.4(5) . . ?
N6 N5 W1 118.7(4) . . ?
C16 N4 N3 108.5(7) . . ?
C16 N4 B1 131.2(7) . . ?
N3 N4 B1 120.3(5) . . ?
C111 N8 N7 110.1(6) . . ?
C111 N8 B2 130.8(7) . . ?
N7 N8 B2 119.0(6) . . ?
C21 N6 N5 109.4(6) . . ?
C21 N6 B1 130.0(7) . . ?
N5 N6 B1 120.5(6) . . ?
C18 N3 N4 107.4(6) . . ?
C18 N3 W1 132.3(6) . . ?
N4 N3 W1 120.3(4) . . ?
C114 N9 N10 108.6(6) . . ?
C114 N9 B2 129.6(7) . . ?
N10 N9 B2 121.8(5) . . ?
C109 N7 N8 106.2(6) . . ?
C109 N7 W2 132.0(5) . . ?
N8 N7 W2 121.7(4) . . ?
C119 N12 N11 108.9(6) . . ?
C119 N12 B2 130.0(6) . . ?
N11 N12 B2 121.1(6) . . ?
C11 N1 N2 106.6(6) . . ?
C11 N1 W1 132.5(5) . . ?
N2 N1 W1 120.9(4) . . ?
C8 C7 C6 121.7(10) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N11 C121 C120 108.5(6) . . ?
N11 C121 C122 123.1(6) . . ?
C120 C121 C122 128.4(7) . . ?
N9 C114 C115 107.6(7) . . ?
N9 C114 C113 123.7(8) . . ?
C115 C114 C113 128.7(7) . . ?
N10 C116 C115 108.9(7) . . ?
N10 C116 C117 123.0(7) . . ?
C115 C116 C117 128.1(7) . . ?
C120 C119 N12 107.9(7) . . ?
C120 C119 C118 130.0(7) . . ?
N12 C119 C118 122.0(7) . . ?
C119 C118 H11A 109.5 . . ?
C119 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C119 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
O1 C3 W1 176.7(9) . . ?
N5 C031 C052 109.8(7) . . ?
N5 C031 C048 121.4(7) . . ?
C052 C031 C048 128.7(7) . . ?
C116 C117 H11D 109.5 . . ?
C116 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C116 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C116 C115 C114 106.9(6) . . ?
C116 C115 H115 126.6 . . ?
C114 C115 H115 126.6 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N8 C111 C110 108.2(7) . . ?
N8 C111 C112 122.3(8) . . ?
C110 C111 C112 129.5(8) . . ?
N7 C109 C110 109.1(7) . . ?
N7 C109 C108 121.8(7) . . ?
C110 C109 C108 129.1(7) . . ?
N2 C13 C12 108.0(7) . . ?
N2 C13 C14 122.5(7) . . ?
C12 C13 C14 129.4(8) . . ?
N6 C21 C052 108.6(7) . . ?
N6 C21 C20 122.9(8) . . ?
C052 C21 C20 128.4(8) . . ?
N12 B2 N9 109.5(6) . . ?
N12 B2 N8 110.0(6) . . ?
N9 B2 N8 107.2(7) . . ?
N12 B2 H2 110.1 . . ?
N9 B2 H2 110.1 . . ?
N8 B2 H2 110.1 . . ?
C16 C17 C18 106.2(7) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
N1 C11 C12 109.9(7) . . ?
N1 C11 C10 121.3(7) . . ?
C12 C11 C10 128.9(7) . . ?
N4 C16 C17 108.9(8) . . ?
N4 C16 C15 121.8(9) . . ?
C17 C16 C15 129.3(8) . . ?
N3 C18 C17 109.0(8) . . ?
N3 C18 C19 121.6(8) . . ?
C17 C18 C19 129.4(8) . . ?
C114 C113 H11G 109.5 . . ?
C114 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C114 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C2 W1 175.5(7) . . ?
C031 C048 H04A 109.5 . . ?
C031 C048 H04B 109.5 . . ?
H04A C048 H04B 109.5 . . ?
C031 C048 H04C 109.5 . . ?
H04A C048 H04C 109.5 . . ?
H04B C048 H04C 109.5 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C111 C110 C109 106.3(7) . . ?
C111 C110 H110 126.8 . . ?
C109 C110 H110 126.8 . . ?
C21 C052 C031 106.3(7) . . ?
C21 C052 H052 126.9 . . ?
C031 C052 H052 126.9 . . ?
C109 C108 H10D 109.5 . . ?
C109 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C109 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C119 C120 C121 107.5(7) . . ?
C119 C120 H120 126.2 . . ?
C121 C120 H120 126.2 . . ?
C11 C12 C13 106.8(7) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 H12 126.6 . . ?
C8 C9 C4 120.4(10) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C7 C8 C9 120.0(11) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
O4 C124 W2 174.7(6) . . ?
N6 B1 N2 109.7(6) . . ?
N6 B1 N4 110.0(6) . . ?
N2 B1 N4 107.5(6) . . ?
N6 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
N4 B1 H1 109.9 . . ?
C6 C5 C4 119.9(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 C7 118.5(10) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C4 C5 119.6(9) . . ?
C9 C4 Te1 121.9(6) . . ?
C5 C4 Te1 118.6(8) . . ?
C111 C112 H11J 109.5 . . ?
C111 C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C111 C112 H11L 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C103 C102 C107 120.0 . . ?
C103 C102 Te2 120.4(5) . . ?
C107 C102 Te2 119.6(5) . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
C102 C107 H107 120.0 . . ?
C101 Te2 C102 94.7(4) . . ?
O3 C123 W2 178.9(14) . . ?
W2 C101 Te2 172.3(9) . . ?
W2 C12A Te2A 164(6) . . ?
C12A Te2A C10A 107(6) . . ?
C10B C10A C10F 120.0 . . ?
C10B C10A Te2A 115(8) . . ?
C10F C10A Te2A 124(8) . . ?
C10C C10B C10A 120.0 . . ?
C10B C10C C10D 120.0 . . ?
C10E C10D C10C 120.0 . . ?
C10D C10E C10F 120.0 . . ?
C10E C10F C10A 120.0 . . ?
O3A C12B W2 167(10) . . ?

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
C2 W1 C1 Te1 44(2) . . . . ?
C3 W1 C1 Te1 -44(2) . . . . ?
N1 W1 C1 Te1 -137.0(19) . . . . ?
N3 W1 C1 Te1 137.8(19) . . . . ?
C031 N5 N6 C21 -0.7(8) . . . . ?
W1 N5 N6 C21 177.0(5) . . . . ?
C031 N5 N6 B1 177.1(6) . . . . ?
W1 N5 N6 B1 -5.2(8) . . . . ?
C16 N4 N3 C18 0.6(8) . . . . ?
B1 N4 N3 C18 -179.9(6) . . . . ?
C16 N4 N3 W1 -179.4(5) . . . . ?
B1 N4 N3 W1 0.1(8) . . . . ?
C116 N10 N9 C114 -0.6(8) . . . . ?
W2 N10 N9 C114 -179.5(5) . . . . ?
C116 N10 N9 B2 179.5(6) . . . . ?
W2 N10 N9 B2 0.6(8) . . . . ?
C111 N8 N7 C109 1.1(8) . . . . ?
B2 N8 N7 C109 -177.2(6) . . . . ?
C111 N8 N7 W2 -177.7(5) . . . . ?
B2 N8 N7 W2 4.0(8) . . . . ?
C121 N11 N12 C119 1.8(7) . . . . ?
W2 N11 N12 C119 -173.2(4) . . . . ?
C121 N11 N12 B2 -175.9(6) . . . . ?
W2 N11 N12 B2 9.1(8) . . . . ?
C13 N2 N1 C11 0.9(8) . . . . ?
B1 N2 N1 C11 176.5(6) . . . . ?
C13 N2 N1 W1 -178.6(5) . . . . ?
B1 N2 N1 W1 -3.0(9) . . . . ?
N12 N11 C121 C120 -1.9(8) . . . . ?
W2 N11 C121 C120 171.9(5) . . . . ?
N12 N11 C121 C122 177.2(7) . . . . ?
W2 N11 C121 C122 -9.0(11) . . . . ?
N10 N9 C114 C115 0.5(8) . . . . ?
B2 N9 C114 C115 -179.6(7) . . . . ?
N10 N9 C114 C113 -179.9(7) . . . . ?
B2 N9 C114 C113 0.0(12) . . . . ?
N9 N10 C116 C115 0.4(8) . . . . ?
W2 N10 C116 C115 179.2(5) . . . . ?
N9 N10 C116 C117 179.2(6) . . . . ?
W2 N10 C116 C117 -2.0(10) . . . . ?
N11 N12 C119 C120 -0.9(8) . . . . ?
B2 N12 C119 C120 176.5(7) . . . . ?
N11 N12 C119 C118 178.3(7) . . . . ?
B2 N12 C119 C118 -4.3(12) . . . . ?
N6 N5 C031 C052 1.3(8) . . . . ?
W1 N5 C031 C052 -175.8(5) . . . . ?
N6 N5 C031 C048 -179.7(7) . . . . ?
W1 N5 C031 C048 3.1(11) . . . . ?
N10 C116 C115 C114 -0.1(8) . . . . ?
C117 C116 C115 C114 -178.8(7) . . . . ?
N9 C114 C115 C116 -0.3(8) . . . . ?
C113 C114 C115 C116 -179.8(8) . . . . ?
N7 N8 C111 C110 -0.2(9) . . . . ?
B2 N8 C111 C110 177.8(7) . . . . ?
N7 N8 C111 C112 179.4(8) . . . . ?
B2 N8 C111 C112 -2.6(13) . . . . ?
N8 N7 C109 C110 -1.6(8) . . . . ?
W2 N7 C109 C110 177.1(5) . . . . ?
N8 N7 C109 C108 179.9(7) . . . . ?
W2 N7 C109 C108 -1.4(11) . . . . ?
N1 N2 C13 C12 -0.6(9) . . . . ?
B1 N2 C13 C12 -175.6(7) . . . . ?
N1 N2 C13 C14 179.5(7) . . . . ?
B1 N2 C13 C14 4.5(13) . . . . ?
N5 N6 C21 C052 -0.1(8) . . . . ?
B1 N6 C21 C052 -177.7(7) . . . . ?
N5 N6 C21 C20 -177.4(7) . . . . ?
B1 N6 C21 C20 5.1(12) . . . . ?
C119 N12 B2 N9 -124.8(8) . . . . ?
N11 N12 B2 N9 52.3(8) . . . . ?
C119 N12 B2 N8 117.7(8) . . . . ?
N11 N12 B2 N8 -65.1(8) . . . . ?
C114 N9 B2 N12 120.5(8) . . . . ?
N10 N9 B2 N12 -59.6(8) . . . . ?
C114 N9 B2 N8 -120.3(8) . . . . ?
N10 N9 B2 N8 59.6(8) . . . . ?
C111 N8 B2 N12 -120.6(8) . . . . ?
N7 N8 B2 N12 57.3(9) . . . . ?
C111 N8 B2 N9 120.6(8) . . . . ?
N7 N8 B2 N9 -61.6(8) . . . . ?
N2 N1 C11 C12 -0.8(8) . . . . ?
W1 N1 C11 C12 178.6(5) . . . . ?
N2 N1 C11 C10 -179.6(7) . . . . ?
W1 N1 C11 C10 -0.3(11) . . . . ?
N3 N4 C16 C17 0.2(9) . . . . ?
B1 N4 C16 C17 -179.2(7) . . . . ?
N3 N4 C16 C15 -179.7(8) . . . . ?
B1 N4 C16 C15 0.9(13) . . . . ?
C18 C17 C16 N4 -0.9(9) . . . . ?
C18 C17 C16 C15 179.0(9) . . . . ?
N4 N3 C18 C17 -1.2(8) . . . . ?
W1 N3 C18 C17 178.8(5) . . . . ?
N4 N3 C18 C19 179.0(7) . . . . ?
W1 N3 C18 C19 -1.0(11) . . . . ?
C16 C17 C18 N3 1.3(9) . . . . ?
C16 C17 C18 C19 -178.9(8) . . . . ?
N8 C111 C110 C109 -0.8(9) . . . . ?
C112 C111 C110 C109 179.7(9) . . . . ?
N7 C109 C110 C111 1.5(9) . . . . ?
C108 C109 C110 C111 179.9(8) . . . . ?
N6 C21 C052 C031 0.9(9) . . . . ?
C20 C21 C052 C031 178.0(8) . . . . ?
N5 C031 C052 C21 -1.4(9) . . . . ?
C048 C031 C052 C21 179.7(8) . . . . ?
N12 C119 C120 C121 -0.3(9) . . . . ?
C118 C119 C120 C121 -179.4(8) . . . . ?
N11 C121 C120 C119 1.4(9) . . . . ?
C122 C121 C120 C119 -177.7(8) . . . . ?
N1 C11 C12 C13 0.4(10) . . . . ?
C10 C11 C12 C13 179.2(8) . . . . ?
N2 C13 C12 C11 0.1(10) . . . . ?
C14 C13 C12 C11 -180.0(9) . . . . ?
C6 C7 C8 C9 -0.1(15) . . . . ?
C4 C9 C8 C7 0.0(14) . . . . ?
C21 N6 B1 N2 -120.5(8) . . . . ?
N5 N6 B1 N2 62.2(8) . . . . ?
C21 N6 B1 N4 121.4(8) . . . . ?
N5 N6 B1 N4 -55.9(8) . . . . ?
C13 N2 B1 N6 116.4(8) . . . . ?
N1 N2 B1 N6 -58.2(8) . . . . ?
C13 N2 B1 N4 -124.0(8) . . . . ?
N1 N2 B1 N4 61.5(8) . . . . ?
C16 N4 B1 N6 -120.7(8) . . . . ?
N3 N4 B1 N6 60.0(8) . . . . ?
C16 N4 B1 N2 119.8(8) . . . . ?
N3 N4 B1 N2 -59.5(8) . . . . ?
C4 C5 C6 C7 1.3(15) . . . . ?
C8 C7 C6 C5 -0.6(15) . . . . ?
C8 C9 C4 C5 0.7(14) . . . . ?
C8 C9 C4 Te1 -178.8(7) . . . . ?
C6 C5 C4 C9 -1.3(14) . . . . ?
C6 C5 C4 Te1 178.2(7) . . . . ?
C107 C102 C103 C104 0.0 . . . . ?
Te2 C102 C103 C104 179.5(5) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
Te2 C102 C107 C106 -179.5(5) . . . . ?
N10 W2 C12A Te2A -168(19) . . . . ?
C10F C10A C10B C10C 0.0 . . . . ?
Te2A C10A C10B C10C -171(9) . . . . ?
C10A C10B C10C C10D 0.0 . . . . ?
C10B C10C C10D C10E 0.0 . . . . ?
C10C C10D C10E C10F 0.0 . . . . ?
C10D C10E C10F C10A 0.0 . . . . ?
C10B C10A C10F C10E 0.0 . . . . ?
Te2A C10A C10F C10E 170(9) . . . . ?

_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 1576986'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.201 0.000 0.500 710 244 ' '
2 0.746 0.500 0.000 710 244 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 B2 N12 O4 Te2 W2'
_chemical_formula_weight         1353.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.1187(4)
_cell_length_b                   13.9835(3)
_cell_length_c                   36.0701(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.180(2)
_cell_angle_gamma                90
_cell_volume                     9838.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    21160
_cell_measurement_theta_min      3.6080
_cell_measurement_theta_max      29.1040

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             5104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    5.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_reflns_number            55006
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.366
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8664
_reflns_number_gt                7397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+31.7320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8664
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B2 B 0.8927(2) 0.8843(4) 0.06596(15) 0.0194(11) Uani 1 1 d . . . . .
H2 H 0.844097 0.878964 0.052674 0.023 Uiso 1 1 calc R U . A 1
C15A C 1.0789(3) 0.4432(4) 0.31366(14) 0.0339(12) Uani 1 1 d . . . . .
H15A H 1.029926 0.448720 0.305298 0.051 Uiso 1 1 calc R U . B 1
H15B H 1.095237 0.481480 0.336137 0.051 Uiso 1 1 calc R U . B 1
H15C H 1.091075 0.377524 0.319454 0.051 Uiso 1 1 calc R U . B 1
C31 C 1.0434(2) 0.6903(3) 0.16923(14) 0.0296(11) Uani 1 1 d . . . . .
H31A H 1.082136 0.697927 0.158395 0.044 Uiso 1 1 calc R U . C 1
H31B H 1.039144 0.624359 0.175651 0.044 Uiso 1 1 calc R U . C 1
H31C H 1.049670 0.728749 0.191880 0.044 Uiso 1 1 calc R U . C 1
C21 C 1.1056(2) 0.8775(4) 0.01916(15) 0.0369(13) Uani 1 1 d . . . . .
H21A H 1.123866 0.937383 0.030151 0.055 Uiso 1 1 calc R U . D 1
H21B H 1.112020 0.872333 -0.006280 0.055 Uiso 1 1 calc R U . D 1
H21C H 1.128999 0.825903 0.034519 0.055 Uiso 1 1 calc R U . D 1
C16 C 1.2478(2) 0.1931(3) 0.18838(14) 0.0302(11) Uani 1 1 d . . . . .
H16A H 1.231934 0.205440 0.161479 0.045 Uiso 1 1 calc R U . E 1
H16B H 1.266260 0.129484 0.192194 0.045 Uiso 1 1 calc R U . E 1
H16C H 1.282894 0.238386 0.199529 0.045 Uiso 1 1 calc R U . E 1
C30 C 1.0286(2) 1.1506(3) 0.14052(15) 0.0314(12) Uani 1 1 d . . . . .
H30A H 1.052377 1.109486 0.160770 0.047 Uiso 1 1 calc R U . F 1
H30B H 1.013405 1.206930 0.151240 0.047 Uiso 1 1 calc R U . F 1
H30C H 1.058881 1.168473 0.124867 0.047 Uiso 1 1 calc R U . F 1
B1 B 1.0567(2) 0.3453(3) 0.23303(15) 0.0213(11) Uani 1 1 d . . . . .
H1 H 1.031371 0.324157 0.251568 0.026 Uiso 1 1 calc R U . G 1
C35 C 0.7979(2) 0.7243(4) 0.08832(16) 0.0400(14) Uani 1 1 d . . . . .
H35A H 0.774081 0.780931 0.092748 0.060 Uiso 1 1 calc R U . H 1
H35B H 0.780617 0.670191 0.099414 0.060 Uiso 1 1 calc R U . H 1
H35C H 0.791022 0.714416 0.061297 0.060 Uiso 1 1 calc R U . H 1
C2 C 1.1333(2) 0.8229(3) 0.11633(14) 0.0241(10) Uani 1 1 d . . . . .
C1 C 1.1472(2) 0.5160(3) 0.13749(14) 0.0261(11) Uani 1 1 d . . . . .
W1 W 1.14297(2) 0.41958(2) 0.17093(2) 0.01876(5) Uani 1 1 d . . . . .
W2 W 1.05809(2) 0.89871(2) 0.11052(2) 0.01866(5) Uani 1 1 d . . . . .
Te3 Te 1.22508(2) 0.75007(2) 0.12856(2) 0.03605(10) Uani 1 1 d . . . I 1
Te4 Te 1.17131(2) 0.58710(2) 0.09249(2) 0.04775(11) Uani 1 1 d . . . I 1
N9 N 0.97143(16) 1.0083(2) 0.10570(10) 0.0184(8) Uani 1 1 d . . . J 1
N8 N 0.93693(17) 0.8721(2) 0.03726(10) 0.0187(8) Uani 1 1 d . . . K 1
C29 C 0.9681(2) 1.0990(3) 0.11669(13) 0.0213(10) Uani 1 1 d . . . J 1
O1 O 1.30115(17) 0.4405(3) 0.17842(10) 0.0379(9) Uani 1 1 d . . . L 1
C9 C 0.9169(2) 0.4007(3) 0.14750(15) 0.0300(12) Uani 1 1 d . . . M 1
H9 H 0.872135 0.406800 0.132799 0.036 Uiso 1 1 calc R U . M 1
C4 C 1.1416(2) 0.3410(3) 0.12478(15) 0.0266(11) Uani 1 1 d . . . N 1
N10 N 0.90670(16) 0.9838(2) 0.08466(10) 0.0186(8) Uani 1 1 d . . . J 1
N5 N 1.15172(17) 0.2819(2) 0.20510(10) 0.0185(8) Uani 1 1 d . . . O 1
C34 C 0.8730(2) 0.7355(3) 0.10624(14) 0.0257(11) Uani 1 1 d . . . P 1
O4 O 1.11521(18) 0.9207(2) 0.19908(10) 0.0370(9) Uani 1 1 d . . . Q 1
N4 N 1.10103(17) 0.4332(2) 0.24880(10) 0.0188(8) Uani 1 1 d . . . R 1
N6 N 1.10388(17) 0.2642(2) 0.22578(10) 0.0180(8) Uani 1 1 d . . . O 1
C6 C 1.0926(2) 0.9151(3) 0.16686(15) 0.0262(11) Uani 1 1 d . . . Q 1
C3 C 1.2442(3) 0.4293(3) 0.17787(14) 0.0287(11) Uani 1 1 d . . . L 1
N3 N 1.13862(17) 0.4795(2) 0.22683(10) 0.0189(8) Uani 1 1 d . . . R 1
C26 C 0.7909(2) 1.0565(4) 0.06160(15) 0.0311(12) Uani 1 1 d . . . J 1
H26A H 0.787705 1.037785 0.035619 0.047 Uiso 1 1 calc R U . J 1
H26B H 0.770725 1.118593 0.061991 0.047 Uiso 1 1 calc R U . J 1
H26C H 0.766936 1.010961 0.073458 0.047 Uiso 1 1 calc R U . J 1
C8 C 0.9764(2) 0.4213(3) 0.13600(14) 0.0274(11) Uani 1 1 d . . . M 1
C27 C 0.8644(2) 1.0598(3) 0.08294(13) 0.0217(10) Uani 1 1 d . . . J 1
N12 N 0.91146(17) 0.8055(2) 0.09648(10) 0.0194(8) Uani 1 1 d . . . P 1
N11 N 0.97798(16) 0.7974(2) 0.11807(10) 0.0190(8) Uani 1 1 d . . . P 1
C14 C 1.1541(2) 0.5537(3) 0.28311(14) 0.0262(11) Uani 1 1 d . . . R 1
H14 H 1.169430 0.597017 0.302940 0.031 Uiso 1 1 calc R U . R 1
N2 N 1.00621(17) 0.3732(2) 0.19542(11) 0.0203(8) Uani 1 1 d . . . M 1
C32 C 0.9796(2) 0.7215(3) 0.14076(13) 0.0223(10) Uani 1 1 d . . . P 1
N1 N 1.03101(17) 0.4050(2) 0.16543(11) 0.0211(8) Uani 1 1 d . . . M 1
C24 C 0.9178(2) 0.8584(3) -0.00073(13) 0.0227(10) Uani 1 1 d . . . K 1
C28 C 0.9016(2) 1.1335(3) 0.10265(13) 0.0240(10) Uani 1 1 d . . . J 1
H28 H 0.885730 1.194564 0.106031 0.029 Uiso 1 1 calc R U . J 1
C33 C 0.9150(2) 0.6808(3) 0.13420(14) 0.0273(11) Uani 1 1 d . . . P 1
H33 H 0.902541 0.627313 0.146240 0.033 Uiso 1 1 calc R U . P 1
C20 C 1.0640(2) 0.1312(3) 0.26098(15) 0.0328(12) Uani 1 1 d . . . O 1
H20A H 1.067224 0.166736 0.284114 0.049 Uiso 1 1 calc R U . O 1
H20B H 1.076577 0.065783 0.267180 0.049 Uiso 1 1 calc R U . O 1
H20C H 1.017861 0.133796 0.245537 0.049 Uiso 1 1 calc R U . O 1
C19 C 1.1116(2) 0.1735(3) 0.23935(13) 0.0228(10) Uani 1 1 d . . . O 1
C17 C 1.1897(2) 0.2022(3) 0.20685(13) 0.0222(10) Uani 1 1 d . . . O 1
O3 O 1.16485(18) 1.0578(3) 0.10420(11) 0.0417(9) Uani 1 1 d . . . S 1
C15 C 1.1104(2) 0.4769(3) 0.28293(13) 0.0228(10) Uani 1 1 d . . . R 1
C18 C 1.1657(2) 0.1335(3) 0.22836(13) 0.0237(10) Uani 1 1 d . . . O 1
H18 H 1.183186 0.072246 0.234132 0.028 Uiso 1 1 calc R U . O 1
C23 C 0.9768(2) 0.8585(4) -0.01396(14) 0.0302(11) Uani 1 1 d . . . K 1
H23 H 0.979454 0.850549 -0.039150 0.036 Uiso 1 1 calc R U . K 1
C13 C 1.1706(2) 0.5533(3) 0.24790(14) 0.0226(10) Uani 1 1 d . . . R 1
O2 O 1.13977(17) 0.2980(3) 0.09736(10) 0.0386(9) Uani 1 1 d . . . N 1
C5 C 1.1233(2) 1.0020(3) 0.10491(14) 0.0260(11) Uani 1 1 d . . . S 1
N7 N 1.00698(17) 0.8815(3) 0.04906(11) 0.0214(8) Uani 1 1 d . . . K 1
C25 C 0.8445(2) 0.8427(4) -0.02159(15) 0.0361(13) Uani 1 1 d . . . K 1
H25A H 0.826215 0.789614 -0.010426 0.054 Uiso 1 1 calc R U . K 1
H25B H 0.841917 0.829438 -0.048011 0.054 Uiso 1 1 calc R U . K 1
H25C H 0.818330 0.899169 -0.019683 0.054 Uiso 1 1 calc R U . K 1
C7 C 0.9827(3) 0.4575(4) 0.09827(15) 0.0438(14) Uani 1 1 d . . . M 1
H7A H 1.007127 0.517104 0.101701 0.066 Uiso 1 1 calc R U . M 1
H7B H 0.937824 0.467039 0.081854 0.066 Uiso 1 1 calc R U . M 1
H7C H 1.007244 0.411730 0.086880 0.066 Uiso 1 1 calc R U . M 1
C22 C 1.0312(2) 0.8728(3) 0.01773(14) 0.0263(11) Uani 1 1 d . . . K 1
C12 C 1.2159(2) 0.6203(3) 0.23366(15) 0.0329(12) Uani 1 1 d . . . R 1
H12A H 1.261367 0.594293 0.238697 0.049 Uiso 1 1 calc R U . R 1
H12B H 1.216968 0.680690 0.246438 0.049 Uiso 1 1 calc R U . R 1
H12C H 1.198552 0.629200 0.206621 0.049 Uiso 1 1 calc R U . R 1
C10 C 0.9368(2) 0.3696(3) 0.18490(14) 0.0240(11) Uani 1 1 d . . . M 1
C11 C 0.8950(2) 0.3370(4) 0.21132(15) 0.0339(12) Uani 1 1 d . . . M 1
H11A H 0.907614 0.272758 0.219457 0.051 Uiso 1 1 calc R U . M 1
H11B H 0.847268 0.338908 0.198314 0.051 Uiso 1 1 calc R U . M 1
H11C H 0.903091 0.378372 0.233210 0.051 Uiso 1 1 calc R U . M 1


_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
B2 N8 1.532(6) . ?
B2 N12 1.538(6) . ?
B2 N10 1.542(6) . ?
C15A C15 1.482(6) . ?
C31 C32 1.497(6) . ?
C21 C22 1.487(6) . ?
C16 C17 1.486(6) . ?
C30 C29 1.493(6) . ?
B1 N2 1.533(6) . ?
B1 N6 1.542(6) . ?
B1 N4 1.543(6) . ?
C35 C34 1.498(6) . ?
C2 W2 1.816(4) . ?
C2 Te3 2.060(4) . ?
C1 W1 1.825(5) . ?
C1 Te4 2.060(5) . ?
W1 C4 1.989(5) . ?
W1 C3 1.995(5) . ?
W1 N3 2.205(4) . ?
W1 N1 2.222(3) . ?
W1 N5 2.269(3) . ?
W2 C6 1.993(5) . ?
W2 C5 1.996(5) . ?
W2 N11 2.212(3) . ?
W2 N7 2.217(4) . ?
W2 N9 2.296(3) . ?
Te3 Te4 2.7141(5) . ?
N9 C29 1.336(5) . ?
N9 N10 1.380(5) . ?
N8 C24 1.343(6) . ?
N8 N7 1.375(5) . ?
C29 C28 1.395(6) . ?
O1 C3 1.152(5) . ?
C9 C10 1.380(7) . ?
C9 C8 1.389(7) . ?
C4 O2 1.151(6) . ?
N10 C27 1.354(5) . ?
N5 C17 1.345(5) . ?
N5 N6 1.377(5) . ?
C34 N12 1.347(5) . ?
C34 C33 1.379(6) . ?
O4 C6 1.142(6) . ?
N4 C15 1.346(6) . ?
N4 N3 1.383(5) . ?
N6 C19 1.354(5) . ?
N3 C13 1.349(6) . ?
C26 C27 1.491(6) . ?
C8 N1 1.348(6) . ?
C8 C7 1.486(7) . ?
C27 C28 1.366(6) . ?
N12 N11 1.378(5) . ?
N11 C32 1.337(6) . ?
C14 C15 1.388(6) . ?
C14 C13 1.389(7) . ?
N2 C10 1.355(5) . ?
N2 N1 1.371(5) . ?
C32 C33 1.385(6) . ?
C24 C23 1.382(6) . ?
C24 C25 1.499(6) . ?
C20 C19 1.496(6) . ?
C19 C18 1.367(6) . ?
C17 C18 1.393(6) . ?
O3 C5 1.147(5) . ?
C23 C22 1.390(6) . ?
C13 C12 1.483(6) . ?
N7 C22 1.341(6) . ?
C10 C11 1.489(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 B2 N12 108.8(3) . . ?
N8 B2 N10 108.7(4) . . ?
N12 B2 N10 110.3(4) . . ?
N2 B1 N6 109.8(4) . . ?
N2 B1 N4 108.7(4) . . ?
N6 B1 N4 108.9(3) . . ?
W2 C2 Te3 172.2(3) . . ?
W1 C1 Te4 159.3(3) . . ?
C1 W1 C4 81.3(2) . . ?
C1 W1 C3 79.7(2) . . ?
C4 W1 C3 86.96(19) . . ?
C1 W1 N3 110.04(17) . . ?
C4 W1 N3 168.43(16) . . ?
C3 W1 N3 97.32(16) . . ?
C1 W1 N1 102.69(17) . . ?
C4 W1 N1 93.95(16) . . ?
C3 W1 N1 177.58(17) . . ?
N3 W1 N1 81.37(13) . . ?
C1 W1 N5 167.34(16) . . ?
C4 W1 N5 88.24(16) . . ?
C3 W1 N5 92.80(16) . . ?
N3 W1 N5 80.83(12) . . ?
N1 W1 N5 84.99(12) . . ?
C2 W2 C6 82.9(2) . . ?
C2 W2 C5 83.36(19) . . ?
C6 W2 C5 86.91(19) . . ?
C2 W2 N11 102.90(17) . . ?
C6 W2 N11 91.78(16) . . ?
C5 W2 N11 173.40(16) . . ?
C2 W2 N7 102.77(17) . . ?
C6 W2 N7 173.04(15) . . ?
C5 W2 N7 97.64(17) . . ?
N11 W2 N7 83.11(13) . . ?
C2 W2 N9 173.58(16) . . ?
C6 W2 N9 93.96(16) . . ?
C5 W2 N9 90.87(15) . . ?
N11 W2 N9 82.76(12) . . ?
N7 W2 N9 80.75(13) . . ?
C2 Te3 Te4 94.66(13) . . ?
C1 Te4 Te3 99.83(13) . . ?
C29 N9 N10 106.8(3) . . ?
C29 N9 W2 134.8(3) . . ?
N10 N9 W2 118.2(2) . . ?
C24 N8 N7 110.2(3) . . ?
C24 N8 B2 129.6(4) . . ?
N7 N8 B2 120.1(3) . . ?
N9 C29 C28 109.5(4) . . ?
N9 C29 C30 122.4(4) . . ?
C28 C29 C30 128.0(4) . . ?
C10 C9 C8 107.0(4) . . ?
O2 C4 W1 177.8(4) . . ?
C27 N10 N9 109.2(3) . . ?
C27 N10 B2 130.0(4) . . ?
N9 N10 B2 120.7(3) . . ?
C17 N5 N6 106.8(3) . . ?
C17 N5 W1 134.1(3) . . ?
N6 N5 W1 118.4(2) . . ?
N12 C34 C33 107.8(4) . . ?
N12 C34 C35 123.2(4) . . ?
C33 C34 C35 129.1(4) . . ?
C15 N4 N3 109.7(3) . . ?
C15 N4 B1 129.6(4) . . ?
N3 N4 B1 120.6(4) . . ?
C19 N6 N5 109.4(3) . . ?
C19 N6 B1 130.4(4) . . ?
N5 N6 B1 120.0(3) . . ?
O4 C6 W2 176.1(4) . . ?
O1 C3 W1 172.8(4) . . ?
C13 N3 N4 106.7(4) . . ?
C13 N3 W1 133.3(3) . . ?
N4 N3 W1 119.7(3) . . ?
N1 C8 C9 109.0(4) . . ?
N1 C8 C7 122.9(4) . . ?
C9 C8 C7 128.1(4) . . ?
N10 C27 C28 108.0(4) . . ?
N10 C27 C26 122.1(4) . . ?
C28 C27 C26 129.8(4) . . ?
C34 N12 N11 109.5(3) . . ?
C34 N12 B2 130.6(4) . . ?
N11 N12 B2 119.8(3) . . ?
C32 N11 N12 106.6(3) . . ?
C32 N11 W2 132.4(3) . . ?
N12 N11 W2 120.9(3) . . ?
C15 C14 C13 106.6(4) . . ?
C10 N2 N1 109.9(4) . . ?
C10 N2 B1 130.7(4) . . ?
N1 N2 B1 119.4(3) . . ?
N11 C32 C33 109.9(4) . . ?
N11 C32 C31 122.7(4) . . ?
C33 C32 C31 127.4(4) . . ?
C8 N1 N2 107.0(3) . . ?
C8 N1 W1 131.9(3) . . ?
N2 N1 W1 121.1(3) . . ?
N8 C24 C23 107.3(4) . . ?
N8 C24 C25 122.2(4) . . ?
C23 C24 C25 130.5(4) . . ?
C27 C28 C29 106.4(4) . . ?
C34 C33 C32 106.2(4) . . ?
N6 C19 C18 107.8(4) . . ?
N6 C19 C20 121.9(4) . . ?
C18 C19 C20 130.2(4) . . ?
N5 C17 C18 109.1(4) . . ?
N5 C17 C16 123.4(4) . . ?
C18 C17 C16 127.5(4) . . ?
N4 C15 C14 107.6(4) . . ?
N4 C15 C15A 123.4(4) . . ?
C14 C15 C15A 129.0(4) . . ?
C19 C18 C17 106.8(4) . . ?
C24 C23 C22 106.6(4) . . ?
N3 C13 C14 109.3(4) . . ?
N3 C13 C12 122.5(4) . . ?
C14 C13 C12 128.2(4) . . ?
O3 C5 W2 174.1(4) . . ?
C22 N7 N8 106.7(3) . . ?
C22 N7 W2 132.6(3) . . ?
N8 N7 W2 120.6(3) . . ?
N7 C22 C23 109.3(4) . . ?
N7 C22 C21 122.5(4) . . ?
C23 C22 C21 128.2(4) . . ?
N2 C10 C9 107.2(4) . . ?
N2 C10 C11 122.5(4) . . ?
C9 C10 C11 130.3(4) . . ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.111



#===END
####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1576985'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 B2 N12 O4 Te W2, 2.5(C6 H12)'
_chemical_formula_sum            'C51 H74 B2 N12 O4 Te W2'
_chemical_formula_weight         1436.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4143(4)
_cell_length_b                   25.0854(9)
_cell_length_c                   22.5482(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.335(5)
_cell_angle_gamma                90
_cell_volume                     5754.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6671
_cell_measurement_theta_min      3.6720
_cell_measurement_theta_max      27.0740

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    4.544
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_reflns_number            31005
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.248
_diffrn_reflns_theta_max         29.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12172
_reflns_number_gt                8195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12172
_refine_ls_number_parameters     665
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.2171(5) 0.8644(2) 0.3454(3) 0.0601(16) Uani 1 1 d . . . . .
C50 C -0.3049(6) 0.6614(3) 0.3711(3) 0.0383(18) Uani 1 1 d . . . . .
H50 H -0.353123 0.630061 0.363136 0.046 Uiso 1 1 calc R U . . .
C56 C -0.1387(6) 0.5158(3) 0.1966(3) 0.0409(18) Uani 1 1 d . . . . .
H56 H -0.184757 0.518075 0.156540 0.049 Uiso 1 1 calc R U . . .
C51 C -0.3211(6) 0.7007(3) 0.4112(3) 0.0379(17) Uani 1 1 d . . . . .
C55 C 0.0646(7) 0.5724(3) 0.1900(3) 0.0470(19) Uani 1 1 d . . . . .
H55A H 0.083115 0.605617 0.211240 0.071 Uiso 1 1 calc R U . . .
H55B H 0.018758 0.579146 0.149003 0.071 Uiso 1 1 calc R U . . .
H55C H 0.145521 0.554204 0.189660 0.071 Uiso 1 1 calc R U . . .
C70 C 0.1098(7) 0.6379(3) 0.4627(3) 0.048(2) Uani 1 1 d . . . . .
H70A H 0.193976 0.626743 0.485697 0.071 Uiso 1 1 calc R U . . .
H70B H 0.070393 0.662204 0.486467 0.071 Uiso 1 1 calc R U . . .
H70C H 0.120952 0.655389 0.426219 0.071 Uiso 1 1 calc R U . . .
C57 C -0.3000(6) 0.4576(3) 0.2414(4) 0.055(2) Uani 1 1 d . . . . .
H57A H -0.276999 0.421643 0.253970 0.083 Uiso 1 1 calc R U . . .
H57B H -0.353320 0.457376 0.200969 0.083 Uiso 1 1 calc R U . . .
H57C H -0.348324 0.473503 0.268595 0.083 Uiso 1 1 calc R U . . .
C52 C -0.4161(7) 0.7036(3) 0.4528(4) 0.056(2) Uani 1 1 d . . . . .
H52A H -0.368382 0.708508 0.493866 0.084 Uiso 1 1 calc R U . . .
H52B H -0.465533 0.671013 0.450042 0.084 Uiso 1 1 calc R U . . .
H52C H -0.475029 0.732981 0.441189 0.084 Uiso 1 1 calc R U . . .
C58 C 0.4143(7) 0.4314(3) 0.4024(4) 0.064(2) Uani 1 1 d . . . . .
H58A H 0.438973 0.436752 0.364220 0.096 Uiso 1 1 calc R U . . .
H58B H 0.461184 0.401365 0.422834 0.096 Uiso 1 1 calc R U . . .
H58C H 0.435584 0.462684 0.427124 0.096 Uiso 1 1 calc R U . . .
C102 C 0.0651(9) 0.9765(4) 0.4555(4) 0.079(3) Uani 1 1 d . . . . .
H10A H 0.138432 0.956114 0.447134 0.095 Uiso 1 1 calc R U . . .
H10B H 0.007150 0.985234 0.417053 0.095 Uiso 1 1 calc R U . . .
C101 C -0.0089(11) 0.9431(3) 0.4935(4) 0.081(3) Uani 1 1 d . . . . .
H10C H -0.046130 0.912095 0.470239 0.097 Uiso 1 1 calc R U . . .
H10D H 0.052042 0.930560 0.529481 0.097 Uiso 1 1 calc R U . . .
C100 C 0.1148(10) 1.0266(4) 0.4883(5) 0.089(3) Uani 1 1 d . . . . .
H10E H 0.181192 1.017720 0.524105 0.106 Uiso 1 1 calc R U . . .
H10F H 0.155844 1.048560 0.462176 0.106 Uiso 1 1 calc R U . . .
H98 H -0.272(5) 0.798(2) 0.474(3) 0.026(15) Uiso 1 1 d . . . . .
H99 H -0.157(6) 0.444(2) 0.358(3) 0.048(19) Uiso 1 1 d . . . . .
W1 W 0.19152(2) 0.54728(2) 0.35057(2) 0.02872(8) Uani 1 1 d . . . . .
W2 W 0.00557(3) 0.77696(2) 0.35469(2) 0.02922(8) Uani 1 1 d . . . . .
Te Te 0.27671(5) 0.69077(2) 0.30938(3) 0.04664(15) Uani 1 1 d . . . . .
C27 C -0.2531(7) 0.4985(3) 0.4452(4) 0.052(2) Uani 1 1 d . . . . .
H27A H -0.295293 0.514575 0.474652 0.078 Uiso 1 1 calc R U . . .
H27B H -0.226624 0.462883 0.457623 0.078 Uiso 1 1 calc R U . . .
H27C H -0.313356 0.497556 0.406470 0.078 Uiso 1 1 calc R U . . .
N9 N -0.1565(5) 0.7253(2) 0.3685(2) 0.0292(12) Uani 1 1 d . . . . .
C6 C 0.1382(6) 0.8332(3) 0.3490(3) 0.0366(17) Uani 1 1 d . . . . .
N3 N 0.0426(5) 0.5541(2) 0.4058(2) 0.0312(13) Uani 1 1 d . . . . .
N8 N -0.2269(5) 0.8386(2) 0.3968(2) 0.0274(12) Uani 1 1 d . . . . .
B1 B -0.0675(8) 0.4707(3) 0.3559(4) 0.034(2) Uani 1 1 d . . . . .
N1 N 0.1811(5) 0.4600(2) 0.3765(2) 0.0339(13) Uani 1 1 d . . . . .
N12 N -0.0674(5) 0.79302(19) 0.4818(2) 0.0282(12) Uani 1 1 d . . . . .
N10 N -0.2316(5) 0.7390(2) 0.4095(2) 0.0307(13) Uani 1 1 d . . . . .
C2 C 0.1322(6) 0.7313(2) 0.3421(3) 0.0346(17) Uani 1 1 d . . . . .
N2 N 0.0598(5) 0.4364(2) 0.3713(3) 0.0342(14) Uani 1 1 d . . . . .
C1 C 0.2174(6) 0.6150(3) 0.3294(3) 0.0336(16) Uani 1 1 d . . . . .
N6 N -0.0812(5) 0.4944(2) 0.2929(3) 0.0300(13) Uani 1 1 d . . . . .
C38 C -0.0226(6) 0.7980(3) 0.5422(3) 0.0341(16) Uani 1 1 d . . . . .
C3 C 0.3245(7) 0.5279(3) 0.3017(3) 0.0389(18) Uani 1 1 d . . . . .
N11 N 0.0367(5) 0.78475(19) 0.4545(2) 0.0307(13) Uani 1 1 d . . . . .
C34 C -0.2892(7) 0.9093(3) 0.3402(3) 0.0416(18) Uani 1 1 d . . . . .
H34 H -0.333734 0.939972 0.324118 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0235(7) 0.5906(3) 0.4466(3) 0.0371(17) Uani 1 1 d . . . . .
C29 C -0.1768(6) 0.4893(3) 0.2422(3) 0.0389(18) Uani 1 1 d . . . . .
N5 N 0.0181(5) 0.52540(19) 0.2796(2) 0.0283(13) Uani 1 1 d . . . . .
N7 N -0.1441(5) 0.84306(19) 0.3568(2) 0.0268(12) Uani 1 1 d . . . . .
C31 C -0.2025(6) 0.6777(3) 0.3448(3) 0.0354(17) Uani 1 1 d . . . . .
C5 C -0.0443(7) 0.7736(3) 0.2658(4) 0.0456(19) Uani 1 1 d . . . . .
O2 O 0.4338(5) 0.5732(2) 0.4552(3) 0.0637(16) Uani 1 1 d . . . . .
O1 O 0.4027(5) 0.5173(2) 0.2745(3) 0.0610(16) Uani 1 1 d . . . . .
C39 C 0.1106(6) 0.7925(3) 0.5536(3) 0.0390(17) Uani 1 1 d . . . . .
H39 H 0.167367 0.794152 0.591450 0.047 Uiso 1 1 calc R U . . .
C30 C -0.1448(6) 0.6497(3) 0.2989(4) 0.045(2) Uani 1 1 d . . . . .
H30M H -0.162961 0.669511 0.261597 0.068 Uiso 1 1 calc R U . . .
H30N H -0.182555 0.614751 0.291977 0.068 Uiso 1 1 calc R U . . .
H30O H -0.051435 0.646697 0.313312 0.068 Uiso 1 1 calc R U . . .
C36 C -0.1154(7) 0.9043(3) 0.2739(3) 0.0434(18) Uani 1 1 d . . . . .
H36A H -0.023790 0.909994 0.290886 0.065 Uiso 1 1 calc R U . . .
H36B H -0.154501 0.936998 0.256708 0.065 Uiso 1 1 calc R U . . .
H36C H -0.124974 0.877537 0.242882 0.065 Uiso 1 1 calc R U . . .
C26 C -0.1339(6) 0.5309(3) 0.4401(3) 0.0378(18) Uani 1 1 d . . . . .
C28 C -0.0183(6) 0.5388(3) 0.2209(3) 0.0339(16) Uani 1 1 d . . . . .
B2 B -0.2093(7) 0.7932(3) 0.4429(4) 0.0323(19) Uani 1 1 d . . . . .
C54 C 0.2792(6) 0.7754(3) 0.4857(4) 0.053(2) Uani 1 1 d . . . . .
H54A H 0.276715 0.745147 0.459411 0.079 Uiso 1 1 calc R U . . .
H54B H 0.342026 0.769158 0.522880 0.079 Uiso 1 1 calc R U . . .
H54C H 0.304383 0.806522 0.466086 0.079 Uiso 1 1 calc R U . . .
C35 C -0.1824(6) 0.8862(2) 0.3227(3) 0.0307(15) Uani 1 1 d . . . . .
O3 O -0.0667(6) 0.7691(2) 0.2134(3) 0.0662(17) Uani 1 1 d . . . . .
N4 N -0.0557(5) 0.5165(2) 0.4016(2) 0.0313(13) Uani 1 1 d . . . . .
C32 C -0.3163(6) 0.8783(3) 0.3857(3) 0.0340(16) Uani 1 1 d . . . . .
C33 C -0.4211(7) 0.8839(3) 0.4214(3) 0.050(2) Uani 1 1 d . . . . .
H33A H -0.478521 0.853587 0.414191 0.075 Uiso 1 1 calc R U . . .
H33B H -0.470825 0.915783 0.409133 0.075 Uiso 1 1 calc R U . . .
H33C H -0.381365 0.886036 0.463887 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2714(7) 0.4213(3) 0.3919(3) 0.0412(18) Uani 1 1 d . . . . .
C22 C 0.0764(8) 0.3844(3) 0.3824(3) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.2073(8) 0.3733(3) 0.3957(3) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.246127 0.340152 0.405442 0.062 Uiso 1 1 calc R U . . .
C53 C 0.1456(6) 0.7839(3) 0.4992(3) 0.0347(16) Uani 1 1 d . . . . .
C4 C 0.3421(7) 0.5629(3) 0.4181(4) 0.0409(18) Uani 1 1 d . . . . .
C37 C -0.1113(7) 0.8081(3) 0.5845(3) 0.0454(19) Uani 1 1 d . . . . .
H37A H -0.152689 0.842252 0.575722 0.068 Uiso 1 1 calc R U . . .
H37B H -0.061297 0.807792 0.625526 0.068 Uiso 1 1 calc R U . . .
H37C H -0.177397 0.780827 0.579579 0.068 Uiso 1 1 calc R U . . .
C25 C -0.0884(7) 0.5768(3) 0.4678(3) 0.0386(18) Uani 1 1 d . . . . .
H25 H -0.124656 0.595634 0.495761 0.046 Uiso 1 1 calc R U . . .
C23 C -0.0385(8) 0.3476(3) 0.3801(4) 0.069(3) Uani 1 1 d . . . . .
H23A H -0.097374 0.362691 0.402992 0.104 Uiso 1 1 calc R U . . .
H23B H -0.007552 0.313696 0.397020 0.104 Uiso 1 1 calc R U . . .
H23C H -0.084003 0.342936 0.338628 0.104 Uiso 1 1 calc R U . . .
C300 C 0.568(4) 0.7786(19) 0.2557(15) 0.093(14) Uani 0.595(11) 1 d D . P A 1
H30A H 0.549172 0.740774 0.257060 0.111 Uiso 0.595(11) 1 calc R U P A 1
H30B H 0.641219 0.786528 0.289029 0.111 Uiso 0.595(11) 1 calc R U P A 1
C301 C 0.6075(13) 0.7916(7) 0.1951(8) 0.072(6) Uani 0.595(11) 1 d D . P A 1
H30C H 0.639939 0.827914 0.196585 0.087 Uiso 0.595(11) 1 calc R U P A 1
H30D H 0.678550 0.768131 0.190249 0.087 Uiso 0.595(11) 1 calc R U P A 1
C305 C 0.452(2) 0.8093(9) 0.2634(9) 0.059(6) Uani 0.595(11) 1 d D . P A 1
H30E H 0.474866 0.846702 0.268452 0.071 Uiso 0.595(11) 1 calc R U P A 1
H30F H 0.424909 0.797301 0.299790 0.071 Uiso 0.595(11) 1 calc R U P A 1
C302 C 0.4941(14) 0.7856(8) 0.1400(7) 0.053(4) Uani 0.595(11) 1 d D . P A 1
H30G H 0.471327 0.748183 0.133819 0.063 Uiso 0.595(11) 1 calc R U P A 1
H30H H 0.520959 0.798622 0.104035 0.063 Uiso 0.595(11) 1 calc R U P A 1
C303 C 0.3732(14) 0.8172(6) 0.1498(7) 0.062(5) Uani 0.595(11) 1 d D . P A 1
H30I H 0.391856 0.855039 0.149483 0.075 Uiso 0.595(11) 1 calc R U P A 1
H30J H 0.299113 0.809810 0.116630 0.075 Uiso 0.595(11) 1 calc R U P A 1
C304 C 0.3378(13) 0.8026(6) 0.2089(6) 0.063(5) Uani 0.595(11) 1 d D . P A 1
H30K H 0.308568 0.765782 0.206897 0.075 Uiso 0.595(11) 1 calc R U P A 1
H30L H 0.265164 0.824742 0.214634 0.075 Uiso 0.595(11) 1 calc R U P A 1
C30A C 0.552(2) 0.7402(8) 0.2149(10) 0.055(6) Uiso 0.405(11) 1 d D . P A 2
H30P H 0.473427 0.718778 0.211880 0.066 Uiso 0.405(11) 1 calc R U P A 2
H30Q H 0.628091 0.717053 0.226587 0.066 Uiso 0.405(11) 1 calc R U P A 2
C33A C 0.436(2) 0.8481(8) 0.1862(9) 0.049(6) Uiso 0.405(11) 1 d D . P A 2
H33D H 0.511119 0.871850 0.189212 0.059 Uiso 0.405(11) 1 calc R U P A 2
H33E H 0.356355 0.868985 0.175519 0.059 Uiso 0.405(11) 1 calc R U P A 2
C32A C 0.439(3) 0.8052(11) 0.1393(12) 0.055(9) Uiso 0.405(11) 1 d D . P A 2
H32A H 0.442371 0.822194 0.101013 0.066 Uiso 0.405(11) 1 calc R U P A 2
H32B H 0.357345 0.785252 0.133322 0.066 Uiso 0.405(11) 1 calc R U P A 2
C31A C 0.553(3) 0.7663(11) 0.1553(12) 0.058(8) Uiso 0.405(11) 1 d D . P A 2
H31A H 0.545559 0.739423 0.123897 0.069 Uiso 0.405(11) 1 calc R U P A 2
H31B H 0.635197 0.785180 0.157802 0.069 Uiso 0.405(11) 1 calc R U P A 2
C34A C 0.443(3) 0.8194(14) 0.2451(15) 0.051(10) Uiso 0.405(11) 1 d D . P A 2
H34A H 0.360749 0.800445 0.243437 0.061 Uiso 0.405(11) 1 calc R U P A 2
H34B H 0.452723 0.845202 0.277840 0.061 Uiso 0.405(11) 1 calc R U P A 2
C35A C 0.556(4) 0.7804(17) 0.2581(16) 0.033(9) Uiso 0.405(11) 1 d D . P A 2
H35A H 0.637013 0.800112 0.261432 0.039 Uiso 0.405(11) 1 calc R U P A 2
H35B H 0.557450 0.763846 0.297115 0.039 Uiso 0.405(11) 1 calc R U P A 2
C200 C 0.3471(9) 0.5747(4) 0.1107(5) 0.085(3) Uiso 1 1 d . U . B 3
H20A H 0.357292 0.540067 0.130259 0.101 Uiso 1 1 calc R U . B 3
H20B H 0.254191 0.580202 0.094002 0.101 Uiso 1 1 calc R U . B 3
C201 C 0.3954(10) 0.6172(4) 0.1574(5) 0.096(3) Uiso 1 1 d . U . B 3
H20C H 0.378675 0.651981 0.138677 0.116 Uiso 1 1 calc R U . B 3
H20D H 0.346892 0.614781 0.189597 0.116 Uiso 1 1 calc R U . B 3
C202 C 0.5388(10) 0.6117(5) 0.1841(6) 0.112(4) Uiso 1 1 d . U . B 3
H20E H 0.566860 0.639568 0.213768 0.135 Uiso 1 1 calc R U . B 3
H20F H 0.555934 0.577499 0.204375 0.135 Uiso 1 1 calc R U . B 3
C203 C 0.6131(11) 0.6156(5) 0.1347(5) 0.109(4) Uiso 1 1 d . U . B 3
H20G H 0.706472 0.612651 0.151949 0.131 Uiso 1 1 calc R U . B 3
H20H H 0.597182 0.650189 0.115243 0.131 Uiso 1 1 calc R U . B 3
C204 C 0.4204(11) 0.5753(5) 0.0600(6) 0.117(4) Uiso 1 1 d . U . B 3
H20I H 0.399949 0.607563 0.036214 0.140 Uiso 1 1 calc R U . B 3
H20J H 0.394524 0.544921 0.033542 0.140 Uiso 1 1 calc R U . B 3
C205 C 0.5726(11) 0.5727(5) 0.0886(6) 0.112(4) Uiso 1 1 d . U . B 3
H20K H 0.593884 0.538248 0.107639 0.134 Uiso 1 1 calc R U . B 3
H20L H 0.621271 0.576532 0.056702 0.134 Uiso 1 1 calc R U . B 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C6 1.150(7) . ?
C50 C51 1.372(9) . ?
C50 C31 1.389(9) . ?
C56 C29 1.354(9) . ?
C56 C28 1.383(9) . ?
C51 N10 1.346(8) . ?
C51 C52 1.503(9) . ?
C55 C28 1.483(9) . ?
C70 C24 1.486(9) . ?
C57 C29 1.506(9) . ?
C58 C20 1.478(10) . ?
C102 C100 1.494(12) . ?
C102 C101 1.520(11) . ?
C101 C100 1.469(12) 3_576 ?
W1 C1 1.801(7) . ?
W1 C4 1.978(8) . ?
W1 C3 2.004(7) . ?
W1 N3 2.194(5) . ?
W1 N5 2.212(5) . ?
W1 N1 2.274(5) . ?
W2 C2 1.813(6) . ?
W2 C5 1.962(9) . ?
W2 C6 1.998(7) . ?
W2 N9 2.201(5) . ?
W2 N11 2.212(5) . ?
W2 N7 2.283(5) . ?
Te C1 2.077(7) . ?
Te C2 2.079(6) . ?
C27 C26 1.508(9) . ?
N9 C31 1.354(8) . ?
N9 N10 1.377(6) . ?
N3 C24 1.342(8) . ?
N3 N4 1.380(7) . ?
N8 C32 1.349(7) . ?
N8 N7 1.379(6) . ?
N8 B2 1.528(9) . ?
B1 N6 1.519(10) . ?
B1 N4 1.532(9) . ?
B1 N2 1.556(9) . ?
N1 C20 1.346(8) . ?
N1 N2 1.377(7) . ?
N12 C38 1.347(8) . ?
N12 N11 1.373(6) . ?
N12 B2 1.550(9) . ?
N10 B2 1.546(9) . ?
N2 C22 1.331(8) . ?
N6 C29 1.351(8) . ?
N6 N5 1.377(6) . ?
C38 C39 1.362(8) . ?
C38 C37 1.485(8) . ?
C3 O1 1.151(7) . ?
N11 C53 1.347(8) . ?
C34 C32 1.364(9) . ?
C34 C35 1.384(8) . ?
C24 C25 1.394(8) . ?
N5 C28 1.338(8) . ?
N7 C35 1.338(7) . ?
C31 C30 1.480(9) . ?
C5 O3 1.161(9) . ?
O2 C4 1.156(8) . ?
C39 C53 1.369(9) . ?
C36 C35 1.493(8) . ?
C26 C25 1.348(9) . ?
C26 N4 1.359(7) . ?
C54 C53 1.502(8) . ?
C32 C33 1.496(8) . ?
C20 C21 1.387(10) . ?
C22 C21 1.362(10) . ?
C22 C23 1.504(10) . ?
C300 C305 1.48(3) . ?
C300 C301 1.54(2) . ?
C301 C302 1.53(2) . ?
C305 C304 1.525(19) . ?
C302 C303 1.543(17) . ?
C303 C304 1.502(19) . ?
C30A C35A 1.40(5) . ?
C30A C31A 1.50(2) . ?
C33A C34A 1.50(3) . ?
C33A C32A 1.51(2) . ?
C32A C31A 1.52(3) . ?
C34A C35A 1.51(3) . ?
C200 C204 1.504(13) . ?
C200 C201 1.506(13) . ?
C201 C202 1.492(13) . ?
C202 C203 1.488(13) . ?
C203 C205 1.493(14) . ?
C204 C205 1.580(14) . ?

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
C51 C50 C31 106.6(6) . . ?
C29 C56 C28 107.0(7) . . ?
N10 C51 C50 108.1(6) . . ?
N10 C51 C52 122.4(6) . . ?
C50 C51 C52 129.5(6) . . ?
C100 C102 C101 110.4(8) . . ?
C100 C101 C102 111.9(8) 3_576 . ?
C101 C100 C102 111.9(8) 3_576 . ?
C1 W1 C4 83.0(3) . . ?
C1 W1 C3 85.6(3) . . ?
C4 W1 C3 86.8(3) . . ?
C1 W1 N3 103.9(2) . . ?
C4 W1 N3 95.0(2) . . ?
C3 W1 N3 170.4(2) . . ?
C1 W1 N5 100.8(3) . . ?
C4 W1 N5 175.7(2) . . ?
C3 W1 N5 95.4(2) . . ?
N3 W1 N5 82.17(19) . . ?
C1 W1 N1 173.9(2) . . ?
C4 W1 N1 93.8(2) . . ?
C3 W1 N1 89.1(2) . . ?
N3 W1 N1 81.44(18) . . ?
N5 W1 N1 82.57(19) . . ?
C2 W2 C5 81.7(3) . . ?
C2 W2 C6 84.3(3) . . ?
C5 W2 C6 90.0(3) . . ?
C2 W2 N9 104.8(2) . . ?
C5 W2 N9 94.3(2) . . ?
C6 W2 N9 170.4(2) . . ?
C2 W2 N11 105.1(3) . . ?
C5 W2 N11 172.8(2) . . ?
C6 W2 N11 92.8(2) . . ?
N9 W2 N11 81.88(18) . . ?
C2 W2 N7 169.7(2) . . ?
C5 W2 N7 91.1(2) . . ?
C6 W2 N7 88.4(2) . . ?
N9 W2 N7 82.92(17) . . ?
N11 W2 N7 82.39(18) . . ?
C1 Te C2 95.7(2) . . ?
C31 N9 N10 106.4(5) . . ?
C31 N9 W2 132.9(4) . . ?
N10 N9 W2 120.7(4) . . ?
O4 C6 W2 177.9(6) . . ?
C24 N3 N4 107.3(5) . . ?
C24 N3 W1 132.0(4) . . ?
N4 N3 W1 120.7(4) . . ?
C32 N8 N7 108.8(5) . . ?
C32 N8 B2 130.9(5) . . ?
N7 N8 B2 120.3(5) . . ?
N6 B1 N4 108.3(6) . . ?
N6 B1 N2 109.3(5) . . ?
N4 B1 N2 108.8(6) . . ?
C20 N1 N2 106.8(5) . . ?
C20 N1 W1 133.8(5) . . ?
N2 N1 W1 119.1(4) . . ?
C38 N12 N11 109.4(5) . . ?
C38 N12 B2 130.9(5) . . ?
N11 N12 B2 119.7(5) . . ?
C51 N10 N9 109.7(5) . . ?
C51 N10 B2 130.3(5) . . ?
N9 N10 B2 119.9(5) . . ?
W2 C2 Te 166.0(4) . . ?
C22 N2 N1 109.0(6) . . ?
C22 N2 B1 130.8(6) . . ?
N1 N2 B1 120.2(5) . . ?
W1 C1 Te 171.5(4) . . ?
C29 N6 N5 108.8(5) . . ?
C29 N6 B1 131.1(6) . . ?
N5 N6 B1 120.0(5) . . ?
N12 C38 C39 107.4(5) . . ?
N12 C38 C37 122.4(6) . . ?
C39 C38 C37 130.1(7) . . ?
O1 C3 W1 178.6(7) . . ?
C53 N11 N12 106.6(5) . . ?
C53 N11 W2 132.6(4) . . ?
N12 N11 W2 120.8(4) . . ?
C32 C34 C35 106.4(6) . . ?
N3 C24 C25 108.8(6) . . ?
N3 C24 C70 122.7(6) . . ?
C25 C24 C70 128.5(6) . . ?
N6 C29 C56 108.2(6) . . ?
N6 C29 C57 122.3(7) . . ?
C56 C29 C57 129.6(7) . . ?
C28 N5 N6 106.8(5) . . ?
C28 N5 W1 131.9(4) . . ?
N6 N5 W1 121.2(4) . . ?
C35 N7 N8 106.8(5) . . ?
C35 N7 W2 134.2(4) . . ?
N8 N7 W2 118.7(3) . . ?
N9 C31 C50 109.2(6) . . ?
N9 C31 C30 122.2(6) . . ?
C50 C31 C30 128.6(6) . . ?
O3 C5 W2 175.2(7) . . ?
C38 C39 C53 107.6(6) . . ?
C25 C26 N4 108.9(6) . . ?
C25 C26 C27 129.6(6) . . ?
N4 C26 C27 121.5(7) . . ?
N5 C28 C56 109.2(6) . . ?
N5 C28 C55 122.5(6) . . ?
C56 C28 C55 128.3(7) . . ?
N8 B2 N10 109.9(6) . . ?
N8 B2 N12 110.4(5) . . ?
N10 B2 N12 107.4(5) . . ?
N7 C35 C34 109.6(6) . . ?
N7 C35 C36 122.6(6) . . ?
C34 C35 C36 127.8(6) . . ?
C26 N4 N3 108.1(5) . . ?
C26 N4 B1 131.0(6) . . ?
N3 N4 B1 120.8(5) . . ?
N8 C32 C34 108.4(5) . . ?
N8 C32 C33 121.6(6) . . ?
C34 C32 C33 130.0(6) . . ?
N1 C20 C21 108.9(6) . . ?
N1 C20 C58 122.8(7) . . ?
C21 C20 C58 128.3(7) . . ?
N2 C22 C21 109.0(7) . . ?
N2 C22 C23 121.7(7) . . ?
C21 C22 C23 129.3(7) . . ?
C22 C21 C20 106.3(6) . . ?
N11 C53 C39 109.0(6) . . ?
N11 C53 C54 121.2(6) . . ?
C39 C53 C54 129.8(7) . . ?
O2 C4 W1 176.1(7) . . ?
C26 C25 C24 106.9(6) . . ?
C305 C300 C301 112(2) . . ?
C302 C301 C300 113.2(19) . . ?
C300 C305 C304 111(2) . . ?
C301 C302 C303 110.3(13) . . ?
C304 C303 C302 111.3(11) . . ?
C303 C304 C305 113.1(13) . . ?
C35A C30A C31A 108(2) . . ?
C34A C33A C32A 106(2) . . ?
C33A C32A C31A 115(2) . . ?
C30A C31A C32A 110(2) . . ?
C33A C34A C35A 112(3) . . ?
C30A C35A C34A 115(3) . . ?
C204 C200 C201 112.1(9) . . ?
C202 C201 C200 111.8(9) . . ?
C203 C202 C201 109.2(10) . . ?
C202 C203 C205 110.9(10) . . ?
C200 C204 C205 108.5(10) . . ?
C203 C205 C204 111.4(10) . . ?

_refine_diff_density_max         1.197
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.158

