#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:32:09 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132799
loop_
_publ_author_name
'Onn, Chee S.'
'Hill, Anthony F.'
_publ_section_title
;
 Carbon-chalcogen wires: alkynyltellurolatocarbynes.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3555
_journal_page_last               3558
_journal_paper_doi               10.1039/d4cc00303a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H27 B N6 O2 Te W'
_chemical_formula_sum            'C26 H27 B N6 O2 Te W'
_chemical_formula_weight         777.79
_chemical_name_common            'Thesis - Compound A.8 - CO5'
_chemical_name_systematic        CO5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.804(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5319(5)
_cell_length_b                   14.2779(2)
_cell_length_c                   21.6073(4)
_cell_measurement_reflns_used    39264
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5650
_cell_measurement_theta_min      3.9270
_cell_volume                     5602.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00 108.00   1.00    6.50    --   37.06  19.00-120.00  100
  2  ω    -30.00  64.00   1.00    6.50    --   37.06 -77.00 -60.00   94
  3  ω      1.00  76.00   1.00    6.50    --   37.06 -99.00  60.00   75
  4  ω    -30.00  54.00   1.00    6.50    --   37.06 -57.00   0.00   84
  5  ω     23.00  90.00   1.00    6.50    --   37.06-125.00-180.00   67
  6  ω     23.00  90.00   1.00    6.50    --   37.06-125.00 -90.00   67
  7  ω      8.00 108.00   1.00    6.50    --   37.06  19.00 150.00  100
  8  ω     41.00 132.00   1.00   10.00    --  111.00 -30.00  90.00   91
  9  ω     41.00 113.00   1.00   10.00    --  111.00-111.00   0.00   72
 10  ω     93.00 178.00   1.00   10.00    --  111.00  61.00 150.00   85
 11  ω     43.00 128.00   1.00   10.00    --  111.00 -45.00   0.00   85
 12  ω     42.00 110.00   1.00   10.00    --  111.00 -95.00  30.00   68
 13  ω     41.00 113.00   1.00   10.00    --  111.00-111.00-180.00   72
 14  ω     94.00 178.00   1.00   10.00    --  111.00  45.00 -90.00   84
 15  ω     40.00 149.00   1.00   10.00    --  111.00 -15.00 -60.00  109
 16  ω     41.00 132.00   1.00   10.00    --  111.00 -30.00-150.00   91
 17  ω     93.00 178.00   1.00   10.00    --  111.00  61.00  30.00   85
 18  ω     42.00 110.00   1.00   10.00    --  111.00 -95.00  90.00   68
 19  ω     43.00 138.00   1.00   10.00    --  111.00 -77.00-180.00   95
 20  ω     20.00 104.00   1.00    6.50    --   37.06  57.00 -90.00   84
 21  ω     10.00 105.00   1.00    6.50    --   37.06  77.00  60.00   95
 22  ω     20.00 104.00   1.00    6.50    --   37.06  57.00   0.00   84
 23  ω    -32.00  56.00   1.00    6.50    --   37.06 -38.00  60.00   88
 24  ω     10.00 105.00   1.00    6.50    --   37.06  77.00-180.00   95
 25  ω    -34.00  66.00   1.00    6.50    --   37.06 -19.00 120.00  100
 26  ω     73.00 178.00   1.00   10.00    --  111.00  15.00 120.00  105
 27  ω     73.00 178.00   1.00   10.00    --  111.00  15.00-120.00  105
 28  ω     73.00 178.00   1.00   10.00    --  111.00  15.00   0.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008555000
_diffrn_orient_matrix_UB_12      0.0067734000
_diffrn_orient_matrix_UB_13      -0.0707584000
_diffrn_orient_matrix_UB_21      0.0600902000
_diffrn_orient_matrix_UB_22      0.0758813000
_diffrn_orient_matrix_UB_23      0.0304462000
_diffrn_orient_matrix_UB_31      0.0598591000
_diffrn_orient_matrix_UB_32      -0.0764143000
_diffrn_orient_matrix_UB_33      0.0237502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.875
_diffrn_reflns_theta_min         3.864
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.078
_refine_diff_density_max         2.632
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0720P)²+47.7809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10540
_reflns_number_total             11248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00303a2.cif
_cod_data_source_block           co5_co_wteph_scale
_cod_depositor_comments
'Adding full bibliography for 7132794--7132799.cif.'
_cod_database_code               7132799
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H27 B1 N6 O2 Te1 W1'
_chemical_oxdiff_usercomment     'DCM hexane, orange'
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Te1(0.75) Te0A(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C8(H8), C13(H13), C8A(H8A), C18A(H18A), C13A(H13A), C26(H26),
 C26A(H26A), C25(H25), C22(H22), C25A(H25A), C24(H24), C22A(H22A), C23(H23),
 C23A(H23A), C24A(H24A)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15A(H15D,H15E,H15F), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C20(H20A,H20B,H20C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C20A(H20D,
 H20E,H20F), C16A(H16D,H16E,H16F), C11A(H11D,H11E,H11F), C6A(H6AA,H6AB,H6AC),
 C10A(H10D,H10E,H10F)
;
_ins_header
;
TITL CO_WTePh_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  20.531887  14.277892  21.607287  90.0000 117.8040  90.0000
ZERR   16.00   0.000459   0.000218   0.000443   0.0000   0.0028   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O Te W
UNIT 416.00 432.00 16.00 96.00 32.00 16.00 16.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.913
_oxdiff_exptl_absorpt_empirical_full_min 0.631
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.81452(2) 0.53875(2) 0.81925(2) 0.02661(10) Uani 1 1 d . . . . .
W1A W 0.67126(2) 0.55213(2) 0.20366(2) 0.03536(11) Uani 1 1 d . . . . .
Te1 Te 0.65937(6) 0.37479(9) 0.68727(6) 0.0329(2) Uani 0.75 1 d . . P A 1
Te1A Te 0.81292(4) 0.73028(4) 0.33157(3) 0.05371(17) Uani 1 1 d . . . . .
N3 N 0.8293(3) 0.4895(4) 0.9220(3) 0.0277(11) Uani 1 1 d . . . . .
N5 N 0.7483(3) 0.6490(4) 0.8365(3) 0.0245(11) Uani 1 1 d . . . . .
O1 O 0.9295(3) 0.3985(4) 0.8128(3) 0.0456(13) Uani 1 1 d . . . . .
N4 N 0.8410(3) 0.5523(4) 0.9747(3) 0.0278(12) Uani 1 1 d . . . . .
N2 N 0.9076(3) 0.6786(4) 0.9448(3) 0.0292(12) Uani 1 1 d . . . . .
N5A N 0.6543(3) 0.4416(4) 0.2663(3) 0.0330(13) Uani 1 1 d . . . . .
N6 N 0.7712(3) 0.6888(4) 0.9013(3) 0.0263(11) Uani 1 1 d . . . . .
N1 N 0.9081(3) 0.6386(4) 0.8869(3) 0.0294(12) Uani 1 1 d . . . . .
N6A N 0.5875(3) 0.3986(4) 0.2428(3) 0.0322(13) Uani 1 1 d . . . . .
O2 O 0.8036(4) 0.6324(5) 0.6827(3) 0.0561(17) Uani 1 1 d . . . . .
N4A N 0.5065(3) 0.5325(4) 0.1748(3) 0.0332(13) Uani 1 1 d . . . . .
N3A N 0.5604(4) 0.5975(4) 0.1868(3) 0.0360(13) Uani 1 1 d . . . . .
N1A N 0.5995(4) 0.4572(4) 0.1114(3) 0.0353(14) Uani 1 1 d . . . . .
N2A N 0.5427(3) 0.4091(5) 0.1138(3) 0.0352(13) Uani 1 1 d . . . . .
O1A O 0.8150(4) 0.4576(6) 0.2164(4) 0.0605(18) Uani 1 1 d . . . . .
O2A O 0.6911(4) 0.6927(5) 0.1013(4) 0.066(2) Uani 1 1 d . . . . .
C12 C 0.8262(4) 0.4039(5) 0.9458(4) 0.0312(14) Uani 1 1 d . . . . .
C18 C 0.6676(4) 0.7585(5) 0.8288(4) 0.0320(15) Uani 1 1 d . . . . .
H18 H 0.626716 0.797671 0.810650 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9672(4) 0.6728(5) 0.8836(4) 0.0335(15) Uani 1 1 d . . . . .
C14 C 0.8456(4) 0.5054(6) 1.0307(4) 0.0335(15) Uani 1 1 d . . . . .
C17 C 0.6854(4) 0.6909(5) 0.7924(3) 0.0282(13) Uani 1 1 d . . . . .
C19 C 0.7232(4) 0.7555(5) 0.8976(3) 0.0306(14) Uani 1 1 d . . . . .
C16 C 0.6440(4) 0.6647(6) 0.7166(3) 0.0336(15) Uani 1 1 d . . . . .
H16A H 0.676417 0.667976 0.695947 0.050 Uiso 1 1 calc R U . . .
H16B H 0.603709 0.707309 0.692936 0.050 Uiso 1 1 calc R U . . .
H16C H 0.625392 0.602092 0.712436 0.050 Uiso 1 1 calc R U . . .
C9 C 0.9668(4) 0.7349(5) 0.9765(4) 0.0328(15) Uani 1 1 d . . . . .
C2 C 0.8881(4) 0.4481(5) 0.8154(4) 0.0362(16) Uani 1 1 d . . . . .
C8 C 1.0045(4) 0.7340(5) 0.9387(4) 0.0368(16) Uani 1 1 d . . . . .
H8 H 1.046836 0.767748 0.948002 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8358(4) 0.4117(5) 1.0143(4) 0.0342(15) Uani 1 1 d . . . . .
H13 H 0.835649 0.363151 1.042936 0.041 Uiso 1 1 calc R U . . .
C14A C 0.4438(5) 0.5769(6) 0.1646(4) 0.0386(17) Uani 1 1 d . . . . .
C1 C 0.7425(5) 0.4616(5) 0.7583(4) 0.0364(17) Uani 1 1 d . . . . .
C9A C 0.5104(5) 0.3485(6) 0.0583(4) 0.049(2) Uani 1 1 d . . . . .
C15A C 0.3756(5) 0.5251(7) 0.1516(5) 0.047(2) Uani 1 1 d . . . . .
H15D H 0.362828 0.482359 0.113316 0.070 Uiso 1 1 calc R U . . .
H15E H 0.336095 0.568743 0.140208 0.070 Uiso 1 1 calc R U . . .
H15F H 0.383975 0.490702 0.192815 0.070 Uiso 1 1 calc R U . . .
C10 C 0.9833(5) 0.7877(6) 1.0414(4) 0.0428(19) Uani 1 1 d . . . . .
H10A H 0.940395 0.822114 1.034981 0.064 Uiso 1 1 calc R U . . .
H10B H 1.023105 0.830398 1.051617 0.064 Uiso 1 1 calc R U . . .
H10C H 0.996946 0.744637 1.079632 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8084(4) 0.6005(6) 0.7319(4) 0.0395(17) Uani 1 1 d . . . . .
C11 C 0.8137(5) 0.3179(5) 0.9038(4) 0.0405(17) Uani 1 1 d . . . . .
H11A H 0.763448 0.316261 0.867688 0.061 Uiso 1 1 calc R U . . .
H11B H 0.823406 0.264055 0.933431 0.061 Uiso 1 1 calc R U . . .
H11C H 0.845952 0.317489 0.882941 0.061 Uiso 1 1 calc R U . . .
C8A C 0.5466(5) 0.3618(6) 0.0186(4) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.536523 0.331958 -0.023178 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7309(5) 0.8112(6) 0.9583(4) 0.0422(18) Uani 1 1 d . . . . .
H20A H 0.727040 0.770592 0.991843 0.063 Uiso 1 1 calc R U . . .
H20B H 0.692608 0.857468 0.942954 0.063 Uiso 1 1 calc R U . . .
H20C H 0.778012 0.841655 0.979459 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6220(6) 0.5388(6) 0.4862(4) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.9873(5) 0.6477(7) 0.8272(4) 0.0442(19) Uani 1 1 d . . . . .
H6A H 0.998550 0.582087 0.829832 0.066 Uiso 1 1 calc R U . . .
H6B H 1.029523 0.683389 0.833302 0.066 Uiso 1 1 calc R U . . .
H6C H 0.946664 0.661554 0.782247 0.066 Uiso 1 1 calc R U . . .
C7A C 0.6005(5) 0.4279(6) 0.0530(4) 0.0430(19) Uani 1 1 d . . . . .
C17A C 0.7015(4) 0.4000(6) 0.3264(4) 0.0419(18) Uani 1 1 d . . . . .
C19A C 0.5927(4) 0.3305(6) 0.2884(4) 0.0372(16) Uani 1 1 d . . . . .
C2A C 0.7643(5) 0.4907(7) 0.2115(4) 0.0448(19) Uani 1 1 d . . . . .
C15 C 0.8607(5) 0.5531(6) 1.0981(4) 0.0435(19) Uani 1 1 d . . . . .
H15A H 0.906816 0.585839 1.116162 0.065 Uiso 1 1 calc R U . . .
H15B H 0.863043 0.507143 1.131489 0.065 Uiso 1 1 calc R U . . .
H15C H 0.821971 0.596896 1.089732 0.065 Uiso 1 1 calc R U . . .
C12A C 0.5300(5) 0.6820(6) 0.1841(4) 0.0448(19) Uani 1 1 d . . . . .
C18A C 0.6641(4) 0.3307(6) 0.3425(4) 0.0414(18) Uani 1 1 d . . . . .
H18A H 0.683237 0.292229 0.381766 0.050 Uiso 1 1 calc R U . . .
C13A C 0.4577(5) 0.6709(6) 0.1704(4) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.424811 0.718395 0.166043 0.058 Uiso 1 1 calc R U . . .
B1 B 0.8447(4) 0.6576(6) 0.9628(4) 0.0288(15) Uani 1 1 d . . . . .
C26 C 0.5608(6) 0.5312(7) 0.4206(5) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.518117 0.501139 0.414783 0.071 Uiso 1 1 calc R U . . .
B1A B 0.5221(5) 0.4271(6) 0.1731(4) 0.0323(16) Uani 1 1 d . . . . .
C3A C 0.6818(5) 0.6446(7) 0.1367(5) 0.049(2) Uani 1 1 d . . . . .
C20A C 0.5299(5) 0.2690(7) 0.2765(5) 0.052(2) Uani 1 1 d . . . . .
H20D H 0.491167 0.305889 0.277240 0.078 Uiso 1 1 calc R U . . .
H20E H 0.545660 0.222459 0.312651 0.078 Uiso 1 1 calc R U . . .
H20F H 0.512062 0.238820 0.231808 0.078 Uiso 1 1 calc R U . . .
C16A C 0.7790(5) 0.4292(8) 0.3687(5) 0.056(2) Uani 1 1 d . . . . .
H16D H 0.807189 0.409170 0.346019 0.084 Uiso 1 1 calc R U . . .
H16E H 0.798642 0.401115 0.414230 0.084 Uiso 1 1 calc R U . . .
H16F H 0.781378 0.496110 0.373216 0.084 Uiso 1 1 calc R U . . .
C1A C 0.7345(5) 0.6326(7) 0.2705(5) 0.050(2) Uani 1 1 d . . . . .
C26A C 0.9996(6) 0.5418(8) 0.5731(5) 0.060(3) Uani 1 1 d . . . . .
H26A H 1.027080 0.556445 0.550219 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6392(6) 0.4523(7) 0.5996(5) 0.051(2) Uani 1 1 d . . . . .
C11A C 0.5737(6) 0.7702(6) 0.1957(6) 0.061(3) Uani 1 1 d . . . . .
H11D H 0.616367 0.767991 0.240834 0.091 Uiso 1 1 calc R U . . .
H11E H 0.543871 0.823082 0.193678 0.091 Uiso 1 1 calc R U . . .
H11F H 0.588924 0.776147 0.160093 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6287(5) 0.4922(7) 0.5479(4) 0.052(2) Uani 1 1 d . . . . .
C6A C 0.6571(7) 0.4625(8) 0.0322(5) 0.063(3) Uani 1 1 d . . . . .
H6AA H 0.646917 0.526631 0.017411 0.094 Uiso 1 1 calc R U . . .
H6AB H 0.655016 0.424917 -0.005459 0.094 Uiso 1 1 calc R U . . .
H6AC H 0.705267 0.458011 0.071602 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5659(8) 0.5707(8) 0.3635(5) 0.073(4) Uani 1 1 d . . . . .
H25 H 0.526961 0.561395 0.318978 0.087 Uiso 1 1 calc R U . . .
C21A C 0.9289(7) 0.5734(10) 0.5474(6) 0.070(3) Uani 1 1 d . . . . .
C22 C 0.6811(6) 0.5893(10) 0.4930(5) 0.072(3) Uani 1 1 d . . . . .
H22 H 0.721734 0.596804 0.536719 0.086 Uiso 1 1 calc R U . . .
C10A C 0.4512(5) 0.2833(8) 0.0485(6) 0.061(3) Uani 1 1 d . . . . .
H10D H 0.470515 0.234565 0.082998 0.092 Uiso 1 1 calc R U . . .
H10E H 0.431094 0.256239 0.002590 0.092 Uiso 1 1 calc R U . . .
H10F H 0.413174 0.316396 0.053442 0.092 Uiso 1 1 calc R U . . .
C25A C 1.0305(9) 0.4872(10) 0.6341(7) 0.085(4) Uani 1 1 d . . . . .
H25A H 1.076548 0.460020 0.648920 0.102 Uiso 1 1 calc R U . . .
C24 C 0.6224(9) 0.6200(10) 0.3696(6) 0.079(4) Uani 1 1 d . . . . .
H24 H 0.622481 0.647343 0.330517 0.095 Uiso 1 1 calc R U . . .
C22A C 0.8927(7) 0.5564(12) 0.5890(8) 0.087(4) Uani 1 1 d . . . . .
H22A H 0.845899 0.580854 0.574770 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6803(8) 0.6301(12) 0.4334(7) 0.088(4) Uani 1 1 d . . . . .
H23 H 0.720777 0.664749 0.438235 0.106 Uiso 1 1 calc R U . . .
C23A C 0.9246(9) 0.5064(12) 0.6477(7) 0.090(4) Uani 1 1 d . . . . .
H23A H 0.898617 0.493924 0.672296 0.108 Uiso 1 1 calc R U . . .
C24A C 0.9931(10) 0.4736(9) 0.6720(8) 0.088(4) Uani 1 1 d . . . . .
H24A H 1.015367 0.441705 0.714365 0.105 Uiso 1 1 calc R U . . .
C5A C 0.8929(7) 0.6172(8) 0.4827(7) 0.071(3) Uani 1 1 d . . . . .
C4A C 0.8631(7) 0.6548(9) 0.4255(6) 0.072(3) Uani 1 1 d . . . . .
Te0A Te 0.6838(3) 0.3734(3) 0.6781(2) 0.0725(14) Uani 0.25 1 d . . P A 2
H1A H 0.468(4) 0.384(6) 0.164(4) 0.03(2) Uiso 1 1 d . . . . .
H1 H 0.856(4) 0.697(6) 1.010(4) 0.03(2) Uiso 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 5 -3 0.0409
2 -5 -11 0.0306
-3 5 11 0.0576
2 6 8 0.0530
7 7 2 0.0544
12 1 -11 0.0426
-11 -2 11 0.0344
8 -7 0 0.1161
-7 7 0 0.1079
-10 -5 3 0.0337
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
N3 W1 N5 82.2(2) . . ?
N3 W1 N1 82.8(2) . . ?
N5 W1 N1 81.3(2) . . ?
C2 W1 N3 94.7(3) . . ?
C2 W1 N5 171.3(3) . . ?
C2 W1 N1 90.3(3) . . ?
C2 W1 C3 87.9(3) . . ?
C1 W1 N3 102.6(3) . . ?
C1 W1 N5 101.3(3) . . ?
C1 W1 N1 174.2(3) . . ?
C1 W1 C2 87.3(3) . . ?
C1 W1 C3 85.0(3) . . ?
C3 W1 N3 172.0(3) . . ?
C3 W1 N5 94.1(3) . . ?
C3 W1 N1 89.6(3) . . ?
N5A W1A N3A 82.3(2) . . ?
N5A W1A N1A 83.6(2) . . ?
N3A W1A N1A 80.6(2) . . ?
C2A W1A N5A 92.9(3) . . ?
C2A W1A N3A 170.6(3) . . ?
C2A W1A N1A 90.9(3) . . ?
C2A W1A C3A 86.1(4) . . ?
C3A W1A N5A 173.8(3) . . ?
C3A W1A N3A 97.7(3) . . ?
C3A W1A N1A 90.2(3) . . ?
C1A W1A N5A 102.8(3) . . ?
C1A W1A N3A 103.9(3) . . ?
C1A W1A N1A 172.5(3) . . ?
C1A W1A C2A 85.0(4) . . ?
C1A W1A C3A 83.3(4) . . ?
C4 Te1 C1 95.8(3) . . ?
C1A Te1A C4A 98.9(4) . . ?
N4 N3 W1 120.7(4) . . ?
C12 N3 W1 131.9(5) . . ?
C12 N3 N4 107.3(5) . . ?
N6 N5 W1 121.3(4) . . ?
C17 N5 W1 131.3(4) . . ?
C17 N5 N6 107.4(5) . . ?
N3 N4 B1 120.2(5) . . ?
C14 N4 N3 109.3(6) . . ?
C14 N4 B1 130.5(6) . . ?
N1 N2 B1 120.6(5) . . ?
C9 N2 N1 108.9(6) . . ?
C9 N2 B1 130.5(6) . . ?
N6A N5A W1A 120.7(4) . . ?
C17A N5A W1A 131.3(5) . . ?
C17A N5A N6A 107.9(6) . . ?
N5 N6 B1 119.4(5) . . ?
C19 N6 N5 109.9(5) . . ?
C19 N6 B1 130.7(6) . . ?
N2 N1 W1 118.6(4) . . ?
C7 N1 W1 134.7(5) . . ?
C7 N1 N2 106.7(6) . . ?
N5A N6A B1A 120.9(6) . . ?
C19A N6A N5A 109.2(6) . . ?
C19A N6A B1A 129.8(6) . . ?
N3A N4A B1A 120.5(6) . . ?
C14A N4A N3A 109.6(6) . . ?
C14A N4A B1A 130.0(7) . . ?
N4A N3A W1A 120.4(5) . . ?
C12A N3A W1A 133.3(6) . . ?
C12A N3A N4A 106.3(7) . . ?
N2A N1A W1A 118.5(4) . . ?
C7A N1A W1A 135.9(6) . . ?
C7A N1A N2A 105.3(6) . . ?
N1A N2A B1A 120.8(6) . . ?
C9A N2A N1A 111.0(7) . . ?
C9A N2A B1A 128.2(7) . . ?
N3 C12 C13 108.9(6) . . ?
N3 C12 C11 123.2(6) . . ?
C13 C12 C11 127.8(7) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
C19 C18 C17 106.3(6) . . ?
N1 C7 C8 109.6(7) . . ?
N1 C7 C6 123.7(7) . . ?
C8 C7 C6 126.7(7) . . ?
N4 C14 C13 108.2(6) . . ?
N4 C14 C15 122.8(7) . . ?
C13 C14 C15 129.0(7) . . ?
N5 C17 C18 109.1(6) . . ?
N5 C17 C16 122.4(6) . . ?
C18 C17 C16 128.6(6) . . ?
N6 C19 C18 107.4(6) . . ?
N6 C19 C20 123.8(6) . . ?
C18 C19 C20 128.8(7) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C9 C8 108.6(7) . . ?
N2 C9 C10 122.5(7) . . ?
C8 C9 C10 128.9(7) . . ?
O1 C2 W1 179.0(8) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 C7 106.3(7) . . ?
C9 C8 H8 126.9 . . ?
C12 C13 H13 126.9 . . ?
C14 C13 C12 106.3(6) . . ?
C14 C13 H13 126.9 . . ?
N4A C14A C15A 122.4(7) . . ?
N4A C14A C13A 107.6(8) . . ?
C13A C14A C15A 130.0(8) . . ?
W1 C1 Te1 179.1(5) . . ?
W1 C1 Te0A 162.6(5) . . ?
N2A C9A C8A 105.8(8) . . ?
N2A C9A C10A 124.0(9) . . ?
C8A C9A C10A 130.2(8) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C3 W1 177.9(8) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9A C8A H8A 126.6 . . ?
C7A C8A C9A 106.7(7) . . ?
C7A C8A H8A 126.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C5 124.0(10) . . ?
C22 C21 C26 119.2(9) . . ?
C22 C21 C5 116.7(9) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1A C7A C8A 111.1(8) . . ?
N1A C7A C6A 122.0(8) . . ?
C8A C7A C6A 126.8(8) . . ?
N5A C17A C18A 108.8(7) . . ?
N5A C17A C16A 123.8(7) . . ?
C18A C17A C16A 127.3(7) . . ?
N6A C19A C18A 107.8(7) . . ?
N6A C19A C20A 122.3(7) . . ?
C18A C19A C20A 129.9(7) . . ?
O1A C2A W1A 179.2(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3A C12A C13A 109.7(8) . . ?
N3A C12A C11A 121.1(8) . . ?
C13A C12A C11A 129.2(8) . . ?
C17A C18A H18A 126.9 . . ?
C19A C18A C17A 106.3(7) . . ?
C19A C18A H18A 126.9 . . ?
C14A C13A C12A 106.9(8) . . ?
C14A C13A H13A 126.6 . . ?
C12A C13A H13A 126.6 . . ?
N4 B1 N2 110.2(6) . . ?
N4 B1 N6 108.8(6) . . ?
N4 B1 H1 111(4) . . ?
N2 B1 H1 107(4) . . ?
N6 B1 N2 109.0(6) . . ?
N6 B1 H1 110(4) . . ?
C21 C26 H26 121.3 . . ?
C21 C26 C25 117.5(11) . . ?
C25 C26 H26 121.3 . . ?
N6A B1A N4A 109.4(6) . . ?
N6A B1A N2A 108.4(6) . . ?
N6A B1A H1A 110(4) . . ?
N4A B1A N2A 108.7(6) . . ?
N4A B1A H1A 108(4) . . ?
N2A B1A H1A 112(4) . . ?
O2A C3A W1A 176.2(9) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C16A H16D 109.5 . . ?
C17A C16A H16E 109.5 . . ?
C17A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
W1A C1A Te1A 168.5(5) . . ?
C21A C26A H26A 120.2 . . ?
C21A C26A C25A 119.6(12) . . ?
C25A C26A H26A 120.2 . . ?
C5 C4 Te1 176.2(9) . . ?
C5 C4 Te0A 160.0(10) . . ?
C12A C11A H11D 109.5 . . ?
C12A C11A H11E 109.5 . . ?
C12A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C4 C5 C21 175.2(11) . . ?
C7A C6A H6AA 109.5 . . ?
C7A C6A H6AB 109.5 . . ?
C7A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C26 C25 H25 118.2 . . ?
C24 C25 C26 123.6(11) . . ?
C24 C25 H25 118.2 . . ?
C26A C21A C22A 117.0(11) . . ?
C26A C21A C5A 121.5(12) . . ?
C5A C21A C22A 121.5(12) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(10) . . ?
C23 C22 H22 120.3 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A C26A 120.4(13) . . ?
C24A C25A H25A 119.8 . . ?
C25 C24 H24 120.7 . . ?
C25 C24 C23 118.5(12) . . ?
C23 C24 H24 120.7 . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A C21A 121.4(13) . . ?
C23A C22A H22A 119.3 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(14) . . ?
C24 C23 H23 119.3 . . ?
C22A C23A H23A 119.3 . . ?
C22A C23A C24A 121.5(14) . . ?
C24A C23A H23A 119.3 . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A C25A 119.7(14) . . ?
C23A C24A H24A 120.2 . . ?
C4A C5A C21A 178.1(15) . . ?
C5A C4A Te1A 175.1(12) . . ?
C4 Te0A C1 104.2(4) . . ?
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 N3 2.211(5) . ?
W1 N5 2.222(5) . ?
W1 N1 2.289(6) . ?
W1 C2 2.021(8) . ?
W1 C1 1.822(8) . ?
W1 C3 2.033(8) . ?
W1A N5A 2.210(6) . ?
W1A N3A 2.228(6) . ?
W1A N1A 2.289(6) . ?
W1A C2A 2.036(10) . ?
W1A C3A 2.043(9) . ?
W1A C1A 1.828(10) . ?
Te1 C1 2.088(9) . ?
Te1 C4 2.061(10) . ?
Te1A C1A 2.073(9) . ?
Te1A C4A 2.096(10) . ?
N3 N4 1.379(8) . ?
N3 C12 1.339(9) . ?
N5 N6 1.374(7) . ?
N5 C17 1.337(8) . ?
O1 C2 1.128(9) . ?
N4 C14 1.347(9) . ?
N4 B1 1.533(10) . ?
N2 N1 1.378(8) . ?
N2 C9 1.348(9) . ?
N2 B1 1.542(10) . ?
N5A N6A 1.366(8) . ?
N5A C17A 1.343(10) . ?
N6 C19 1.345(9) . ?
N6 B1 1.540(9) . ?
N1 C7 1.342(10) . ?
N6A C19A 1.352(9) . ?
N6A B1A 1.534(10) . ?
O2 C3 1.119(10) . ?
N4A N3A 1.373(9) . ?
N4A C14A 1.358(10) . ?
N4A B1A 1.543(10) . ?
N3A C12A 1.346(10) . ?
N1A N2A 1.373(9) . ?
N1A C7A 1.340(10) . ?
N2A C9A 1.372(10) . ?
N2A B1A 1.548(10) . ?
O1A C2A 1.101(11) . ?
O2A C3A 1.109(11) . ?
C12 C13 1.403(10) . ?
C12 C11 1.477(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.398(10) . ?
C18 C19 1.390(9) . ?
C7 C8 1.384(11) . ?
C7 C6 1.502(11) . ?
C14 C13 1.375(11) . ?
C14 C15 1.504(10) . ?
C17 C16 1.498(9) . ?
C19 C20 1.477(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 C8 1.364(11) . ?
C9 C10 1.485(11) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C14A C15A 1.489(13) . ?
C14A C13A 1.367(13) . ?
C1 Te0A 2.022(9) . ?
C9A C8A 1.387(14) . ?
C9A C10A 1.465(14) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.378(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.392(13) . ?
C21 C5 1.439(13) . ?
C21 C22 1.359(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7A C6A 1.510(14) . ?
C17A C18A 1.392(11) . ?
C17A C16A 1.477(11) . ?
C19A C18A 1.385(11) . ?
C19A C20A 1.480(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12A C13A 1.380(13) . ?
C12A C11A 1.499(13) . ?
C18A H18A 0.9300 . ?
C13A H13A 0.9300 . ?
B1 H1 1.09(8) . ?
C26 H26 0.9300 . ?
C26 C25 1.403(16) . ?
B1A H1A 1.20(8) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C26A H26A 0.9300 . ?
C26A C21A 1.367(16) . ?
C26A C25A 1.403(17) . ?
C4 C5 1.182(14) . ?
C4 Te0A 1.879(11) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.312(19) . ?
C21A C22A 1.428(18) . ?
C21A C5A 1.389(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.407(16) . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.37(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.344(19) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.332(19) . ?
C23 H23 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.34(2) . ?
C24A H24A 0.9300 . ?
C5A C4A 1.217(16) . ?
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
W1 N3 N4 C14 177.7(5) . . . . ?
W1 N3 N4 B1 -0.6(8) . . . . ?
W1 N3 C12 C13 -176.8(5) . . . . ?
W1 N3 C12 C11 2.6(11) . . . . ?
W1 N5 N6 C19 177.8(5) . . . . ?
W1 N5 N6 B1 1.0(8) . . . . ?
W1 N5 C17 C18 -177.8(5) . . . . ?
W1 N5 C17 C16 2.5(10) . . . . ?
W1 N1 C7 C8 178.1(5) . . . . ?
W1 N1 C7 C6 -1.1(11) . . . . ?
W1A N5A N6A C19A 176.4(5) . . . . ?
W1A N5A N6A B1A -1.3(9) . . . . ?
W1A N5A C17A C18A -176.8(6) . . . . ?
W1A N5A C17A C16A 6.3(14) . . . . ?
W1A N3A C12A C13A 178.5(5) . . . . ?
W1A N3A C12A C11A -2.0(12) . . . . ?
W1A N1A N2A C9A -173.7(5) . . . . ?
W1A N1A N2A B1A 6.9(8) . . . . ?
W1A N1A C7A C8A 173.6(6) . . . . ?
W1A N1A C7A C6A -3.9(13) . . . . ?
N3 W1 C1 Te0A -133.6(15) . . . . ?
N3 N4 C14 C13 -0.8(8) . . . . ?
N3 N4 C14 C15 177.9(7) . . . . ?
N3 N4 B1 N2 -59.5(8) . . . . ?
N3 N4 B1 N6 60.0(8) . . . . ?
N3 C12 C13 C14 -0.6(9) . . . . ?
N5 W1 C1 Te0A 141.9(15) . . . . ?
N5 N6 C19 C18 0.4(8) . . . . ?
N5 N6 C19 C20 179.1(7) . . . . ?
N5 N6 B1 N4 -59.9(8) . . . . ?
N5 N6 B1 N2 60.3(8) . . . . ?
N4 N3 C12 C13 0.1(8) . . . . ?
N4 N3 C12 C11 179.5(7) . . . . ?
N4 C14 C13 C12 0.8(8) . . . . ?
N2 N1 C7 C8 0.1(8) . . . . ?
N2 N1 C7 C6 -179.1(7) . . . . ?
N2 C9 C8 C7 -1.7(8) . . . . ?
N5A W1A C1A Te1A 152(3) . . . . ?
N5A N6A C19A C18A 0.6(9) . . . . ?
N5A N6A C19A C20A -178.2(8) . . . . ?
N5A N6A B1A N4A -57.5(9) . . . . ?
N5A N6A B1A N2A 61.0(9) . . . . ?
N5A C17A C18A C19A 1.7(10) . . . . ?
N6 N5 C17 C18 0.2(8) . . . . ?
N6 N5 C17 C16 -179.6(6) . . . . ?
N1 N2 C9 C8 1.8(8) . . . . ?
N1 N2 C9 C10 -179.0(6) . . . . ?
N1 N2 B1 N4 59.6(7) . . . . ?
N1 N2 B1 N6 -59.8(8) . . . . ?
N1 C7 C8 C9 1.0(8) . . . . ?
N6A N5A C17A C18A -1.3(10) . . . . ?
N6A N5A C17A C16A -178.3(9) . . . . ?
N6A C19A C18A C17A -1.4(10) . . . . ?
N4A N3A C12A C13A -0.1(9) . . . . ?
N4A N3A C12A C11A 179.4(8) . . . . ?
N4A C14A C13A C12A 0.2(9) . . . . ?
N3A W1A C1A Te1A -123(3) . . . . ?
N3A N4A C14A C15A -178.8(7) . . . . ?
N3A N4A C14A C13A -0.3(8) . . . . ?
N3A N4A B1A N6A 57.7(8) . . . . ?
N3A N4A B1A N2A -60.5(8) . . . . ?
N3A C12A C13A C14A -0.1(10) . . . . ?
N1A N2A C9A C8A -2.2(9) . . . . ?
N1A N2A C9A C10A 176.2(8) . . . . ?
N1A N2A B1A N6A -63.6(8) . . . . ?
N1A N2A B1A N4A 55.3(8) . . . . ?
N2A N1A C7A C8A -0.7(9) . . . . ?
N2A N1A C7A C6A -178.1(8) . . . . ?
N2A C9A C8A C7A 1.6(9) . . . . ?
C12 N3 N4 C14 0.4(8) . . . . ?
C12 N3 N4 B1 -177.9(6) . . . . ?
C14 N4 B1 N2 122.6(7) . . . . ?
C14 N4 B1 N6 -118.0(8) . . . . ?
C17 N5 N6 C19 -0.4(8) . . . . ?
C17 N5 N6 B1 -177.2(6) . . . . ?
C17 C18 C19 N6 -0.3(8) . . . . ?
C17 C18 C19 C20 -178.9(8) . . . . ?
C19 N6 B1 N4 124.1(8) . . . . ?
C19 N6 B1 N2 -115.7(8) . . . . ?
C19 C18 C17 N5 0.1(8) . . . . ?
C19 C18 C17 C16 179.8(7) . . . . ?
C9 N2 N1 W1 -179.6(4) . . . . ?
C9 N2 N1 C7 -1.2(7) . . . . ?
C9 N2 B1 N4 -122.0(7) . . . . ?
C9 N2 B1 N6 118.6(7) . . . . ?
C2 W1 C1 Te0A -39.4(15) . . . . ?
C14A N4A N3A W1A -178.6(5) . . . . ?
C14A N4A N3A C12A 0.2(8) . . . . ?
C14A N4A B1A N6A -123.7(8) . . . . ?
C14A N4A B1A N2A 118.1(8) . . . . ?
C9A N2A B1A N6A 117.2(8) . . . . ?
C9A N2A B1A N4A -124.0(8) . . . . ?
C9A C8A C7A N1A -0.6(10) . . . . ?
C9A C8A C7A C6A 176.7(9) . . . . ?
C15A C14A C13A C12A 178.6(8) . . . . ?
C10 C9 C8 C7 179.2(7) . . . . ?
C3 W1 C1 Te0A 48.7(15) . . . . ?
C11 C12 C13 C14 -179.9(8) . . . . ?
C21 C26 C25 C24 -5.4(17) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C6 C7 C8 C9 -179.9(7) . . . . ?
C7A N1A N2A C9A 1.8(8) . . . . ?
C7A N1A N2A B1A -177.6(6) . . . . ?
C17A N5A N6A C19A 0.4(9) . . . . ?
C17A N5A N6A B1A -177.3(7) . . . . ?
C19A N6A B1A N4A 125.3(8) . . . . ?
C19A N6A B1A N2A -116.3(8) . . . . ?
C2A W1A C1A Te1A 60(3) . . . . ?
C15 C14 C13 C12 -177.7(8) . . . . ?
B1 N4 C14 C13 177.3(7) . . . . ?
B1 N4 C14 C15 -4.0(12) . . . . ?
B1 N2 N1 W1 -0.9(8) . . . . ?
B1 N2 N1 C7 177.5(6) . . . . ?
B1 N2 C9 C8 -176.7(7) . . . . ?
B1 N2 C9 C10 2.4(11) . . . . ?
B1 N6 C19 C18 176.8(7) . . . . ?
B1 N6 C19 C20 -4.6(12) . . . . ?
C26 C21 C22 C23 -2.2(17) . . . . ?
C26 C25 C24 C23 3(2) . . . . ?
B1A N6A C19A C18A 178.1(7) . . . . ?
B1A N6A C19A C20A -0.7(13) . . . . ?
B1A N4A N3A W1A 0.3(8) . . . . ?
B1A N4A N3A C12A 179.1(6) . . . . ?
B1A N4A C14A C15A 2.5(12) . . . . ?
B1A N4A C14A C13A -179.0(7) . . . . ?
B1A N2A C9A C8A 177.2(7) . . . . ?
B1A N2A C9A C10A -4.4(13) . . . . ?
C3A W1A C1A Te1A -26(3) . . . . ?
C20A C19A C18A C17A 177.3(9) . . . . ?
C16A C17A C18A C19A 178.5(10) . . . . ?
C26A C21A C22A C23A -5(2) . . . . ?
C26A C25A C24A C23A 5(2) . . . . ?
C11A C12A C13A C14A -179.5(9) . . . . ?
C5 C21 C26 C25 -171.9(9) . . . . ?
C5 C21 C22 C23 174.8(11) . . . . ?
C5 C4 Te0A C1 99(3) . . . . ?
C25 C24 C23 C22 0(2) . . . . ?
C21A C26A C25A C24A -7(2) . . . . ?
C21A C22A C23A C24A 3(3) . . . . ?
C22 C21 C26 C25 4.8(15) . . . . ?
C10A C9A C8A C7A -176.6(9) . . . . ?
C25A C26A C21A C22A 6.2(19) . . . . ?
C25A C26A C21A C5A -171.6(12) . . . . ?
C22A C23A C24A C25A -4(2) . . . . ?
C5A C21A C22A C23A 173.3(14) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.9956 4.9968 -3.0084 0.2561 0.9483 0.2049
1.9957 -4.9976 -11.4858 0.7806 -0.6090 0.2286
-2.9957 4.9976 10.9868 -0.7461 0.5337 -0.3003
2.0021 5.9968 8.4853 -0.5581 0.8337 -0.1369
6.9981 6.9959 1.9873 -0.0872 1.0119 -0.0685
11.9926 0.9988 -11.4973 0.8306 0.4464 0.3685
-10.9926 -1.9982 11.4978 -0.8365 -0.4621 -0.2322
8.0000 -6.9960 -0.4966 -0.0054 -0.0653 1.0017
-7.0004 6.9959 -0.0035 0.0416 0.1101 -0.9537
-9.9960 -4.9968 2.5083 -0.2199 -0.9035 -0.1570
