# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_co32a_co_wtetips_scale
_database_code_depnum_ccdc_archive 'CCDC 2033027'
loop_
_audit_author_name
_audit_author_address
'Chee Sheng Onn'
;Australian National University
Australia
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Thesis - Compound A.4 - CO32'
_chemical_name_systematic        CO32
_chemical_formula_moiety         'C29 H43 B N6 O2 Si Te W'
_chemical_formula_sum            'C29 H43 B N6 O2 Si Te W'
_chemical_formula_weight         858.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H31 Au1 B1 Cl1 N6 O2 W1'
_chemical_oxdiff_usercomment     'chloroform ethanol or hexane'
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'
Si Si 0.2541 0.3302 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6281(5)
_cell_length_b                   11.0432(6)
_cell_length_c                   15.1354(7)
_cell_angle_alpha                84.687(4)
_cell_angle_beta                 87.521(4)
_cell_angle_gamma                75.938(4)
_cell_volume                     1715.38(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0230
_cell_measurement_theta_min      4.8050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69076
_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_absorpt_special_details   ?
_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    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 -6 0.0400
5 6 3 0.0352
-5 -6 -2 0.0193
-4 -6 4 0.0333
4 6 -4 0.0298
-5 4 3 0.0772
5 -4 -4 0.0631
5 2 7 0.0441

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.056
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
-6.0024 -1.0114 -5.9969 0.1979 0.9658 0.3584
4.9953 6.0100 2.9883 0.5057 -0.8768 0.1134
-4.9943 -6.0091 -1.9888 -0.5772 0.8153 -0.0742
-3.9889 -6.0028 4.0083 -0.9848 0.3529 0.0464
3.9889 6.0028 -4.0083 0.9848 -0.3529 -0.0464
-4.9988 3.9999 2.9886 0.0863 0.1301 1.0713
4.9979 -4.0008 -3.9881 -0.0148 -0.0686 -1.1105
5.0028 2.0118 6.9940 -0.1888 -0.9720 -0.1094

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10111
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.142
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  12.00   1.00    3.85    --   35.53 -57.00  30.00   41
  2  ω    -30.00  52.00   1.00    3.85    --   35.53 -57.00 -60.00   82
  3  ω     23.00  81.00   1.00    3.85    --   35.53-125.00  60.00   58
  4  ω     15.00  52.00   1.00    3.85    --   35.53 -57.00  30.00   37
  5  ω     18.00 104.00   1.00    3.85    --   35.53  38.00-150.00   86
  6  ω    -36.00  58.00   1.00    3.85    --   35.53 -19.00  30.00   94
  7  ω     32.00  87.00   1.00    3.85    --   35.53-125.00-180.00   55
  8  ω      2.00  73.00   1.00    3.85    --   35.53 -99.00 -90.00   71
  9  ω     81.00 125.00   1.00   15.40    --  108.91 -45.00  90.00   44
 10  ω     41.00  74.00   1.00   15.40    --  108.91 -45.00-180.00   33
 11  ω     45.00 133.00   1.00   15.40    --  108.91 -77.00 -30.00   88
 12  ω     87.00 121.00   1.00   15.40    --  108.91 -45.00-180.00   34
 13  ω     83.00 139.00   1.00   15.40    --  108.91  77.00  30.00   56
 14  ω    100.00 153.00   1.00   15.40    --  108.91 111.00-150.00   53
 15  ω     42.00 113.00   1.00   15.40    --  108.91-111.00 -30.00   71
 16  ω     64.00 113.00   1.00   15.40    --  108.91-111.00 120.00   49
 17  ω     40.00 107.00   1.00   15.40    --  108.91 -45.00  60.00   67
 18  ω     93.00 151.00   1.00   15.40    --  108.91  45.00 -90.00   58
 19  ω     40.00 121.00   1.00   15.40    --  108.91 -45.00 -90.00   81
 20  ω     45.00 132.00   1.00   15.40    --  108.91 -77.00 150.00   87
 21  ω     55.00 169.00   1.00   15.40    --  108.91   0.00-150.00  114
;
_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      0.0214549000
_diffrn_orient_matrix_UB_12      0.1019472000
_diffrn_orient_matrix_UB_13      -0.0716691000
_diffrn_orient_matrix_UB_21      -0.0931253000
_diffrn_orient_matrix_UB_22      -0.0379333000
_diffrn_orient_matrix_UB_23      -0.0614494000
_diffrn_orient_matrix_UB_31      -0.1149219000
_diffrn_orient_matrix_UB_32      0.0948655000
_diffrn_orient_matrix_UB_33      0.0392714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4666
_reflns_number_total             6019
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.018
_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)+(0.0819P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1600
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C26)
Uanis(C29) = Uanis(C28)
Uanis(C22) = Uanis(C23)
3.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C8(H8)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C25(H25A,
 H25B,H25C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C),
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.56718(4) 0.35115(4) 0.79180(3) 0.03562(15) Uani 1 1 d . . . . .
Te1 Te 0.36686(6) 0.17100(6) 0.95021(4) 0.04129(19) Uani 1 1 d . . . . .
Si1 Si 0.1793(3) -0.0050(3) 0.7020(2) 0.0455(6) Uani 1 1 d . . . . .
N6 N 0.6396(7) 0.6043(7) 0.8147(5) 0.0322(15) Uani 1 1 d . . . . .
N5 N 0.5484(7) 0.5389(7) 0.8384(6) 0.0371(17) Uani 1 1 d . . . . .
N1 N 0.6636(7) 0.4302(7) 0.6677(5) 0.0350(16) Uani 1 1 d . . . . .
N4 N 0.8274(7) 0.4168(7) 0.8337(5) 0.0368(17) Uani 1 1 d . . . . .
O2 O 0.2964(7) 0.4265(9) 0.6988(6) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.7605(7) 0.3248(8) 0.8464(6) 0.0379(17) Uani 1 1 d . . . . .
N2 N 0.7471(8) 0.5038(8) 0.6792(6) 0.0418(19) Uani 1 1 d . . . . .
O1 O 0.6302(11) 0.0935(8) 0.7055(7) 0.074(3) Uani 1 1 d . . . . .
C17 C 0.4507(9) 0.6155(9) 0.8794(6) 0.0358(19) Uani 1 1 d . . . . .
C16 C 0.3366(9) 0.5757(10) 0.9177(7) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.282120 0.566985 0.870900 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.288868 0.637381 0.955236 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.363979 0.496802 0.952132 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.5990(9) 0.7228(8) 0.8375(6) 0.0355(19) Uani 1 1 d . . . . .
C14 C 0.9396(9) 0.3821(10) 0.8796(7) 0.041(2) Uani 1 1 d . . . . .
C13 C 0.9458(9) 0.2639(10) 0.9202(7) 0.043(2) Uani 1 1 d . . . . .
H13 H 1.012660 0.215742 0.955164 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6763(11) 0.8179(9) 0.8139(8) 0.049(3) Uani 1 1 d . . . . .
H20A H 0.760392 0.789441 0.839793 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.632316 0.896046 0.836091 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.686042 0.829193 0.750499 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.8358(9) 0.2306(9) 0.8997(7) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.6079(11) 0.1858(10) 0.7358(8) 0.049(3) Uani 1 1 d . . . . .
C18 C 0.4804(10) 0.7342(10) 0.8793(7) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.429533 0.805272 0.902850 0.053 Uiso 1 1 calc R . . . .
C3 C 0.3935(9) 0.4007(10) 0.7294(7) 0.042(2) Uani 1 1 d . . . . .
C15 C 1.0341(9) 0.4623(11) 0.8769(8) 0.051(3) Uani 1 1 d . . . . .
H15A H 1.068555 0.470873 0.817612 0.076 Uiso 1 1 calc GR . . . .
H15B H 1.103560 0.424161 0.916523 0.076 Uiso 1 1 calc GR . . . .
H15C H 0.991177 0.543419 0.894925 0.076 Uiso 1 1 calc GR . . . .
C1 C 0.4819(9) 0.2721(8) 0.8758(7) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.3015(10) 0.0960(10) 0.8461(8) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.7464(10) 0.4798(11) 0.5366(7) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.764533 0.486275 0.475869 0.057 Uiso 1 1 calc R . . . .
C9 C 0.7988(11) 0.5346(10) 0.6037(8) 0.049(3) Uani 1 1 d . . . . .
C7 C 0.6642(10) 0.4160(11) 0.5801(8) 0.047(2) Uani 1 1 d . . . . .
B1 B 0.7710(10) 0.5367(10) 0.7728(8) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.2573(11) 0.0543(10) 0.7904(8) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.7932(11) 0.1138(10) 0.9287(8) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.716735 0.133607 0.965862 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.861102 0.055877 0.961301 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.774278 0.076559 0.877499 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.1501(12) -0.1610(11) 0.7509(9) 0.054(3) Uani 1 1 d . . . . .
H21 H 0.232377 -0.208724 0.776552 0.065 Uiso 1 1 calc R . . . .
C10 C 0.8963(12) 0.6104(13) 0.5915(8) 0.061(3) Uani 1 1 d . . . . .
H10A H 0.858506 0.693453 0.608243 0.092 Uiso 1 1 calc GR . . . .
H10B H 0.924177 0.614703 0.530336 0.092 Uiso 1 1 calc GR . . . .
H10C H 0.969454 0.572378 0.627960 0.092 Uiso 1 1 calc GR . . . .
C6 C 0.5853(13) 0.3407(12) 0.5416(8) 0.059(3) Uani 1 1 d . . . . .
H6A H 0.623473 0.253194 0.555288 0.089 Uiso 1 1 calc GR . . . .
H6B H 0.582698 0.359092 0.478320 0.089 Uiso 1 1 calc GR . . . .
H6C H 0.498675 0.361206 0.566138 0.089 Uiso 1 1 calc GR . . . .
C24 C 0.2940(16) -0.0340(14) 0.6061(9) 0.075(4) Uani 1 1 d . . . . .
H24 H 0.254784 -0.075067 0.563678 0.090 Uiso 1 1 calc R . . . .
C27 C 0.0202(14) 0.1173(13) 0.6794(10) 0.068(4) Uani 1 1 d . . . . .
H27 H -0.037275 0.111637 0.731175 0.082 Uiso 1 1 calc R . . . .
C29 C 0.0413(17) 0.2501(15) 0.6698(12) 0.092(4) Uani 1 1 d . . . . .
H29A H 0.091417 0.261095 0.718436 0.138 Uiso 1 1 calc GR . . . .
H29B H -0.041135 0.309756 0.670079 0.138 Uiso 1 1 calc GR . . . .
H29C H 0.086950 0.262825 0.614924 0.138 Uiso 1 1 calc GR . . . .
C25 C 0.4224(17) -0.1265(18) 0.6364(13) 0.109(5) Uani 1 1 d . . . . .
H25A H 0.462696 -0.089684 0.679037 0.163 Uiso 1 1 calc GR . . . .
H25B H 0.479850 -0.144076 0.586012 0.163 Uiso 1 1 calc GR . . . .
H25C H 0.404197 -0.202941 0.662941 0.163 Uiso 1 1 calc GR . . . .
C22 C 0.0505(17) -0.1450(15) 0.8275(12) 0.087(3) Uani 1 1 d . . . . .
H22A H 0.070596 -0.089704 0.867170 0.130 Uiso 1 1 calc GR . . . .
H22B H 0.052974 -0.225065 0.858944 0.130 Uiso 1 1 calc GR . . . .
H22C H -0.034584 -0.110118 0.804382 0.130 Uiso 1 1 calc GR . . . .
C23 C 0.1173(17) -0.2398(15) 0.6815(12) 0.087(3) Uani 1 1 d . . . . .
H23A H 0.033871 -0.199715 0.657458 0.130 Uiso 1 1 calc GR . . . .
H23B H 0.115368 -0.321403 0.708726 0.130 Uiso 1 1 calc GR . . . .
H23C H 0.181930 -0.247819 0.634722 0.130 Uiso 1 1 calc GR . . . .
C28 C -0.0494(17) 0.0944(16) 0.5988(12) 0.092(4) Uani 1 1 d . . . . .
H28A H 0.002299 0.104110 0.546205 0.138 Uiso 1 1 calc GR . . . .
H28B H -0.131888 0.153728 0.593801 0.138 Uiso 1 1 calc GR . . . .
H28C H -0.062279 0.010958 0.605674 0.138 Uiso 1 1 calc GR . . . .
C26 C 0.3182(18) 0.0840(17) 0.5584(13) 0.109(5) Uani 1 1 d . . . . .
H26A H 0.236865 0.143250 0.547168 0.163 Uiso 1 1 calc GR . . . .
H26B H 0.363103 0.065008 0.503096 0.163 Uiso 1 1 calc GR . . . .
H26C H 0.370113 0.119088 0.594453 0.163 Uiso 1 1 calc GR . . . .
H1 H 0.838(11) 0.599(10) 0.767(7) 0.04(3) Uiso 1 1 d . . . . .


_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 N5 2.212(8) . ?
W1 N1 2.304(8) . ?
W1 N3 2.190(8) . ?
W1 C2 2.028(11) . ?
W1 C3 2.040(10) . ?
W1 C1 1.811(10) . ?
Te1 C1 2.079(10) . ?
Te1 C4 2.065(11) . ?
Si1 C5 1.852(12) . ?
Si1 C21 1.902(12) . ?
Si1 C24 1.854(13) . ?
Si1 C27 1.912(13) . ?
N6 N5 1.361(10) . ?
N6 C19 1.347(12) . ?
N6 B1 1.554(13) . ?
N5 C17 1.339(12) . ?
N1 N2 1.367(11) . ?
N1 C7 1.348(14) . ?
N4 N3 1.370(11) . ?
N4 C14 1.360(13) . ?
N4 B1 1.549(13) . ?
O2 C3 1.112(13) . ?
N3 C12 1.368(12) . ?
N2 C9 1.300(15) . ?
N2 B1 1.541(14) . ?
O1 C2 1.125(14) . ?
C17 C16 1.467(13) . ?
C17 C18 1.420(14) . ?
C19 C20 1.493(13) . ?
C19 C18 1.369(14) . ?
C14 C13 1.378(15) . ?
C14 C15 1.489(14) . ?
C13 C12 1.363(15) . ?
C12 C11 1.492(14) . ?
C4 C5 1.165(16) . ?
C8 C9 1.426(16) . ?
C8 C7 1.363(16) . ?
C9 C10 1.478(15) . ?
C7 C6 1.486(16) . ?
C21 C22 1.53(2) . ?
C21 C23 1.527(19) . ?
C24 C25 1.55(2) . ?
C24 C26 1.50(2) . ?
C27 C29 1.53(2) . ?
C27 C28 1.52(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
N5 W1 N1 84.4(3) . . ?
N3 W1 N5 80.3(3) . . ?
N3 W1 N1 82.6(3) . . ?
C2 W1 N5 170.6(4) . . ?
C2 W1 N1 86.9(4) . . ?
C2 W1 N3 95.1(4) . . ?
C2 W1 C3 89.4(5) . . ?
C3 W1 N5 94.0(4) . . ?
C3 W1 N1 89.5(3) . . ?
C3 W1 N3 170.6(4) . . ?
C1 W1 N5 104.4(4) . . ?
C1 W1 N1 169.8(4) . . ?
C1 W1 N3 103.8(4) . . ?
C1 W1 C2 84.6(4) . . ?
C1 W1 C3 84.7(4) . . ?
C4 Te1 C1 97.5(4) . . ?
C5 Si1 C21 105.6(5) . . ?
C5 Si1 C24 109.1(7) . . ?
C5 Si1 C27 105.3(6) . . ?
C21 Si1 C27 111.8(6) . . ?
C24 Si1 C21 108.5(6) . . ?
C24 Si1 C27 115.9(7) . . ?
N5 N6 B1 119.6(7) . . ?
C19 N6 N5 110.3(7) . . ?
C19 N6 B1 129.9(8) . . ?
N6 N5 W1 120.2(6) . . ?
C17 N5 W1 131.8(6) . . ?
C17 N5 N6 107.4(8) . . ?
N2 N1 W1 118.3(6) . . ?
C7 N1 W1 134.7(7) . . ?
C7 N1 N2 107.0(8) . . ?
N3 N4 B1 119.4(7) . . ?
C14 N4 N3 110.0(8) . . ?
C14 N4 B1 130.6(8) . . ?
N4 N3 W1 121.2(6) . . ?
C12 N3 W1 132.8(7) . . ?
C12 N3 N4 105.8(8) . . ?
N1 N2 B1 120.4(8) . . ?
C9 N2 N1 110.6(9) . . ?
C9 N2 B1 129.0(9) . . ?
N5 C17 C16 123.0(9) . . ?
N5 C17 C18 108.3(9) . . ?
C18 C17 C16 128.7(9) . . ?
N6 C19 C20 121.7(9) . . ?
N6 C19 C18 107.8(8) . . ?
C18 C19 C20 130.5(9) . . ?
N4 C14 C13 107.0(9) . . ?
N4 C14 C15 122.2(9) . . ?
C13 C14 C15 130.7(9) . . ?
C12 C13 C14 107.4(9) . . ?
N3 C12 C11 121.2(9) . . ?
C13 C12 N3 109.7(9) . . ?
C13 C12 C11 129.0(9) . . ?
O1 C2 W1 179.3(11) . . ?
C19 C18 C17 106.2(9) . . ?
O2 C3 W1 177.0(9) . . ?
W1 C1 Te1 168.2(6) . . ?
C5 C4 Te1 175.7(11) . . ?
C7 C8 C9 105.4(10) . . ?
N2 C9 C8 107.5(10) . . ?
N2 C9 C10 125.4(11) . . ?
C8 C9 C10 127.1(11) . . ?
N1 C7 C8 109.4(10) . . ?
N1 C7 C6 122.9(10) . . ?
C8 C7 C6 127.7(11) . . ?
N4 B1 N6 107.8(8) . . ?
N2 B1 N6 109.0(7) . . ?
N2 B1 N4 110.9(8) . . ?
C4 C5 Si1 176.9(11) . . ?
C22 C21 Si1 112.0(9) . . ?
C23 C21 Si1 113.4(10) . . ?
C23 C21 C22 112.0(12) . . ?
C25 C24 Si1 109.9(10) . . ?
C26 C24 Si1 113.3(11) . . ?
C26 C24 C25 111.6(16) . . ?
C29 C27 Si1 111.4(11) . . ?
C28 C27 Si1 113.1(10) . . ?
C28 C27 C29 110.3(14) . . ?


_ins_header                      
;
TITL CO_WTeTIPS_scale in P1 
REM P1 (#1 in standard setting)
CELL 1.54184  10.628083  11.043199  15.135361  84.6872  87.5214  75.9377
ZERR    2.00   0.000548   0.000566   0.000735   0.0041   0.0041   0.0045
LATT -1
SFAC C H B N O Cl W Au
UNIT 48.00 62.00 2.00 12.00 4.00 2.00 2.00 2.00
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 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# 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_co19_wtetms_aucl-forcehemisphere_scale
_database_code_depnum_ccdc_archive 'CCDC 2033082'
loop_
_audit_author_name
_audit_author_address
'Chee Sheng Onn'
;Australian National University
Australia
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Thesis - Compound A.14 - CO19a'
_chemical_name_systematic        CO19a
_chemical_formula_moiety         'C20 H28 Au B Cl4 N6 O2 S Te W, C H2 Cl2'
_chemical_formula_sum            'C21 H30 Au B Cl6 N6 O2 S Te W'
_chemical_formula_weight         1162.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H30 B1 N6 S1 Te1 Cl6'
_chemical_oxdiff_usercomment     'D/H crude dirty'
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'
Au Au -4.4197 7.2980 '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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 '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'

# start Validation Reply Form
_vrf_PLAT342_co19_wtetms_aucl-forcehemisphere_scale 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02333 Ang.  
RESPONSE: Data quality was a bit low.
;
# end Validation Reply Form

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1523(4)
_cell_length_b                   11.1610(5)
_cell_length_c                   14.3505(6)
_cell_angle_alpha                89.093(4)
_cell_angle_beta                 89.186(3)
_cell_angle_gamma                77.275(3)
_cell_volume                     1742.02(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.7210
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    2.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 -8 0.0541
4 2 8 0.0658
-7 -2 4 0.0297
6 2 -5 0.0268
-3 -5 -6 0.0442
2 5 6 0.0518
-7 -1 4 0.0260
5 -1 -6 0.0189
-1 -7 -2 0.0188
0 7 2 0.0203

_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.043
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
-3.3620 -1.5773 -8.2499 0.2292 0.9600 0.1609
4.2285 1.8288 7.5591 -0.2213 -0.9282 -0.2991
-6.5043 -1.9584 3.9014 -0.0286 -0.1114 0.9934
5.9576 1.7070 -5.1494 0.0637 0.2582 -0.9640
-3.2376 -5.4139 -5.7093 -0.3684 0.8857 0.2825
2.0271 5.2037 6.4934 0.3819 -0.9190 -0.0975
-6.5696 -1.4288 3.7916 0.0490 -0.1231 0.9912
5.3295 -0.5429 -5.8144 -0.1816 0.4418 -0.8785
-1.1969 -7.1447 -1.6008 -0.8382 0.5122 0.1873
0.4759 7.0209 1.9410 0.8504 -0.5198 -0.0816

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9740
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.039
_diffrn_reflns_theta_min         4.061
_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 0.988
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  27.00   1.00    5.50    --  -35.78  38.00-180.00   81
  2  ω    -85.00  29.00   1.00    5.50    --  -35.78   0.00 150.00  114
  3  ω    -55.00  26.00   1.00    5.50    --  -35.78  38.00  30.00   81
  4  ω     27.00  89.00   1.00    5.50    --   35.78-125.00 -90.00   62
  5  ω     27.00  87.00   1.00    5.50    --   35.78-125.00  90.00   60
  6  ω     44.00 106.00   1.00   35.00    --  105.15 -95.00 150.00   62
  7  ω     35.00 123.00   1.00   35.00    --  105.15 -30.00-180.00   88
  8  ω     35.00 125.00   1.00   35.00    --  105.15 -30.00  90.00   90
  9  ω     90.00 172.00   1.00   35.00    --  105.15  61.00 120.00   82
 10  ω     72.00 106.00   1.00   35.00    --  105.15 -95.00  60.00   34
 11  ω     76.00 109.00   1.00   35.00    --  105.15-111.00 -90.00   33
 12  ω     36.00 106.00   1.00   35.00    --  105.15 -95.00 -30.00   70
 13  ω    111.00 165.00   1.00   35.00    --  105.15  77.00 150.00   54
 14  ω     38.00 120.00   1.00   35.00    --  105.15 -61.00-180.00   82
 15  ω     39.00 122.00   1.00   35.00    --  105.15 -61.00   0.00   83
 16  ω     34.00 127.00   1.00   35.00    --  105.15 -15.00 -30.00   93
;
_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      -0.0544266000
_diffrn_orient_matrix_UB_12      0.1334094000
_diffrn_orient_matrix_UB_13      -0.0311096000
_diffrn_orient_matrix_UB_21      -0.0271312000
_diffrn_orient_matrix_UB_22      -0.0454926000
_diffrn_orient_matrix_UB_23      -0.0966091000
_diffrn_orient_matrix_UB_31      -0.1279055000
_diffrn_orient_matrix_UB_32      -0.0126335000
_diffrn_orient_matrix_UB_33      0.0350368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4649
_reflns_number_total             6466
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (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)'
_refine_diff_density_max         5.186
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.075
_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)+(0.0802P)²+23.9392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(Cl3) = Uanis(Cl4) = Uanis(Cl1) = Uanis(Cl2)
4.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C16(H16)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C),
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Au1 Au 0.80927(6) 0.54990(6) 0.08411(4) 0.03431(19) Uani 1 1 d . . . A 1
W1 W 0.72047(6) 0.63615(6) 0.25845(4) 0.02876(19) Uani 1 1 d . . . . .
Te1 Te 0.66075(10) 0.86007(9) 0.04408(7) 0.0377(3) Uani 1 1 d . . . . .
Cl4 Cl 0.4538(4) 0.8102(4) 0.0345(3) 0.0488(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7421(4) 0.6909(4) -0.0833(3) 0.0488(5) Uani 1 1 d . . . B 2
S1 S 0.9199(4) 0.3583(4) 0.0371(3) 0.0407(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8693(4) 0.9015(4) 0.0656(3) 0.0488(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5797(4) 0.9911(4) 0.1732(3) 0.0488(5) Uani 1 1 d . . . . .
Cl2A Cl 0.2937(9) 1.0790(9) 0.3238(6) 0.116(3) Uani 1 1 d . . . . .
Cl1A Cl 0.1210(9) 0.9549(9) 0.2347(8) 0.121(3) Uani 1 1 d . . . . .
O1 O 0.4411(10) 0.7747(11) 0.2620(8) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.7033(12) 0.3733(11) 0.3226(8) 0.029(3) Uani 1 1 d . . . . .
N3 N 0.6566(12) 0.4638(11) 0.2598(8) 0.031(3) Uani 1 1 d . . . . .
N1 N 0.6774(13) 0.6343(12) 0.4090(9) 0.035(3) Uani 1 1 d . . . . .
N5 N 0.8981(13) 0.5188(12) 0.3045(9) 0.035(3) Uani 1 1 d . . . . .
O2 O 0.8348(13) 0.8605(11) 0.3083(10) 0.055(3) Uani 1 1 d . . . . .
N2 N 0.6946(11) 0.5208(11) 0.4537(8) 0.029(3) Uani 1 1 d . . . . .
N6 N 0.8967(12) 0.4316(12) 0.3730(9) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.7145(17) 0.7108(15) 0.1374(11) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.5908(16) 0.2950(14) 0.2256(12) 0.038(4) Uani 1 1 d . . . . .
H11 H 0.551396 0.240881 0.196297 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5397(17) 0.7280(15) 0.2602(11) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.6471(15) 0.5351(16) 0.5392(11) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.5878(15) 0.4164(15) 0.1992(10) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.9543(17) 0.2678(18) 0.1425(14) 0.048(4) Uani 1 1 d . . . . .
H20A H 1.010151 0.300941 0.179446 0.072 Uiso 1 1 calc R U . . .
H20B H 0.991431 0.184486 0.126855 0.072 Uiso 1 1 calc R U . . .
H20C H 0.879782 0.269948 0.177317 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5984(15) 0.6586(15) 0.5526(10) 0.036(3) Uani 1 1 d . . . . .
H6 H 0.560345 0.694835 0.606376 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7901(17) 0.7846(15) 0.2887(11) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.6173(16) 0.7174(15) 0.4706(13) 0.041(4) Uani 1 1 d . . . . .
C15 C 1.0143(14) 0.5208(15) 0.2875(12) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.6644(17) 0.2703(14) 0.3046(11) 0.038(4) Uani 1 1 d . . . . .
C8 C 0.6470(18) 0.4296(18) 0.6065(11) 0.045(4) Uani 1 1 d . . . . .
H8A H 0.599098 0.376230 0.581351 0.068 Uiso 1 1 calc R U . . .
H8B H 0.611872 0.461042 0.665002 0.068 Uiso 1 1 calc R U . . .
H8C H 0.729803 0.384425 0.615761 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0115(17) 0.3804(16) 0.3959(12) 0.042(4) Uani 1 1 d . . . . .
C16 C 1.0893(17) 0.4319(19) 0.3439(14) 0.050(4) Uani 1 1 d . . . . .
H16 H 1.174770 0.412483 0.345227 0.060 Uiso 1 1 calc R U . . .
C4 C 0.585(2) 0.8537(16) 0.4506(14) 0.051(5) Uani 1 1 d . . . . .
H4A H 0.657782 0.880520 0.431000 0.076 Uiso 1 1 calc R U . . .
H4B H 0.552009 0.896461 0.505952 0.076 Uiso 1 1 calc R U . . .
H4C H 0.525217 0.871034 0.402023 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5170(15) 0.4865(16) 0.1220(11) 0.040(4) Uani 1 1 d . . . . .
H9A H 0.481581 0.568488 0.141988 0.059 Uiso 1 1 calc R U . . .
H9B H 0.452680 0.446888 0.104399 0.059 Uiso 1 1 calc R U . . .
H9C H 0.570682 0.489525 0.069582 0.059 Uiso 1 1 calc R U . . .
C14 C 1.0577(17) 0.6027(19) 0.2170(14) 0.048(4) Uani 1 1 d . . . . .
H14A H 1.072580 0.561351 0.158437 0.073 Uiso 1 1 calc R U . . .
H14B H 1.132344 0.622295 0.238035 0.073 Uiso 1 1 calc R U . . .
H14C H 0.995924 0.677030 0.209358 0.073 Uiso 1 1 calc R U . . .
C13 C 0.701(2) 0.1553(15) 0.3602(13) 0.054(5) Uani 1 1 d . . . . .
H13A H 0.786953 0.121899 0.351992 0.081 Uiso 1 1 calc R U . . .
H13B H 0.655180 0.096894 0.339816 0.081 Uiso 1 1 calc R U . . .
H13C H 0.682859 0.172519 0.424926 0.081 Uiso 1 1 calc R U . . .
B1 B 0.7707(17) 0.4047(16) 0.4080(12) 0.033(4) Uani 1 1 d D . . . .
C19 C 0.808(2) 0.283(2) -0.0106(16) 0.060(5) Uani 1 1 d . . . . .
H19A H 0.742582 0.285047 0.033746 0.090 Uiso 1 1 calc R U . . .
H19B H 0.846461 0.199515 -0.024290 0.090 Uiso 1 1 calc R U . . .
H19C H 0.775755 0.325038 -0.066859 0.090 Uiso 1 1 calc R U . . .
C1A C 0.242(2) 1.029(3) 0.220(2) 0.076(7) Uani 1 1 d . . . . .
H1AA H 0.216206 1.098751 0.178679 0.091 Uiso 1 1 calc R U . . .
H1AB H 0.310104 0.972698 0.190153 0.091 Uiso 1 1 calc R U . . .
C18 C 1.0411(19) 0.282(2) 0.4714(14) 0.058(5) Uani 1 1 d . . . . .
H18A H 1.002701 0.313542 0.528910 0.087 Uiso 1 1 calc R U . . .
H18B H 1.128522 0.258705 0.479292 0.087 Uiso 1 1 calc R U . . .
H18C H 1.010810 0.211663 0.453674 0.087 Uiso 1 1 calc R U . . .
H1 H 0.791(17) 0.326(12) 0.462(10) 0.05(5) Uiso 1 1 d D . . . .


_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
Au1 W1 2.7843(9) . ?
Au1 S1 2.326(4) . ?
Au1 C1 2.028(15) . ?
W1 N3 2.193(13) . ?
W1 N1 2.208(12) . ?
W1 N5 2.223(12) . ?
W1 C1 1.910(17) . ?
W1 C2 2.051(18) . ?
W1 C3 2.034(17) . ?
Te1 Cl4 2.497(5) . ?
Te1 Cl1 2.653(5) . ?
Te1 Cl2 2.494(5) . ?
Te1 Cl3 2.418(5) . ?
Te1 C1 2.107(17) . ?
S1 C20 1.803(18) . ?
S1 C19 1.80(2) . ?
Cl2A C1A 1.75(3) . ?
Cl1A C1A 1.74(3) . ?
O1 C2 1.11(2) . ?
N4 N3 1.362(16) . ?
N4 C12 1.34(2) . ?
N4 B1 1.53(2) . ?
N3 C10 1.355(19) . ?
N1 N2 1.386(18) . ?
N1 C5 1.35(2) . ?
N5 N6 1.376(18) . ?
N5 C15 1.32(2) . ?
O2 C3 1.12(2) . ?
N2 C7 1.33(2) . ?
N2 B1 1.54(2) . ?
N6 C17 1.33(2) . ?
N6 B1 1.57(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.39(2) . ?
C11 C12 1.40(2) . ?
C7 C6 1.38(2) . ?
C7 C8 1.51(2) . ?
C10 C9 1.48(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.37(3) . ?
C5 C4 1.51(2) . ?
C15 C16 1.40(2) . ?
C15 C14 1.50(2) . ?
C12 C13 1.48(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 C16 1.35(3) . ?
C17 C18 1.52(2) . ?
C16 H16 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
B1 H1 1.15(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
S1 Au1 W1 131.38(11) . . ?
C1 Au1 W1 43.3(5) . . ?
C1 Au1 S1 174.7(5) . . ?
N3 W1 Au1 81.2(3) . . ?
N3 W1 N1 83.6(5) . . ?
N3 W1 N5 84.6(5) . . ?
N1 W1 Au1 159.3(3) . . ?
N1 W1 N5 82.5(5) . . ?
N5 W1 Au1 82.2(3) . . ?
C1 W1 Au1 46.7(5) . . ?
C1 W1 N3 112.8(6) . . ?
C1 W1 N1 153.9(6) . . ?
C1 W1 N5 118.0(7) . . ?
C1 W1 C2 81.5(7) . . ?
C1 W1 C3 80.6(7) . . ?
C2 W1 Au1 114.5(5) . . ?
C2 W1 N3 88.0(6) . . ?
C2 W1 N1 78.8(6) . . ?
C2 W1 N5 160.5(6) . . ?
C3 W1 Au1 108.6(5) . . ?
C3 W1 N3 166.5(6) . . ?
C3 W1 N1 84.5(6) . . ?
C3 W1 N5 87.7(6) . . ?
C3 W1 C2 95.8(7) . . ?
Cl4 Te1 Cl1 88.85(15) . . ?
Cl2 Te1 Cl4 175.56(15) . . ?
Cl2 Te1 Cl1 92.44(15) . . ?
Cl3 Te1 Cl4 87.07(16) . . ?
Cl3 Te1 Cl1 171.96(15) . . ?
Cl3 Te1 Cl2 91.13(16) . . ?
C1 Te1 Cl4 89.1(5) . . ?
C1 Te1 Cl1 83.1(4) . . ?
C1 Te1 Cl2 86.8(5) . . ?
C1 Te1 Cl3 89.9(4) . . ?
C20 S1 Au1 105.8(7) . . ?
C19 S1 Au1 105.4(7) . . ?
C19 S1 C20 98.9(11) . . ?
N3 N4 B1 119.2(12) . . ?
C12 N4 N3 110.8(12) . . ?
C12 N4 B1 129.2(13) . . ?
N4 N3 W1 120.0(9) . . ?
C10 N3 W1 132.0(10) . . ?
C10 N3 N4 107.2(12) . . ?
N2 N1 W1 117.4(9) . . ?
C5 N1 W1 135.3(12) . . ?
C5 N1 N2 106.2(13) . . ?
N6 N5 W1 118.7(10) . . ?
C15 N5 W1 133.6(11) . . ?
C15 N5 N6 107.3(12) . . ?
N1 N2 B1 121.1(12) . . ?
C7 N2 N1 109.5(13) . . ?
C7 N2 B1 129.1(14) . . ?
N5 N6 B1 119.9(12) . . ?
C17 N6 N5 108.9(14) . . ?
C17 N6 B1 131.2(14) . . ?
Au1 C1 Te1 117.5(8) . . ?
W1 C1 Au1 89.9(7) . . ?
W1 C1 Te1 152.6(9) . . ?
C10 C11 H11 126.6 . . ?
C10 C11 C12 106.8(13) . . ?
C12 C11 H11 126.6 . . ?
O1 C2 W1 178.1(16) . . ?
N2 C7 C6 108.4(14) . . ?
N2 C7 C8 123.5(16) . . ?
C6 C7 C8 128.1(16) . . ?
N3 C10 C11 108.5(13) . . ?
N3 C10 C9 124.5(14) . . ?
C11 C10 C9 126.9(14) . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C6 H6 126.8 . . ?
C5 C6 C7 106.4(14) . . ?
C5 C6 H6 126.8 . . ?
O2 C3 W1 175.2(16) . . ?
N1 C5 C6 109.5(14) . . ?
N1 C5 C4 123.2(17) . . ?
C6 C5 C4 127.2(16) . . ?
N5 C15 C16 108.9(15) . . ?
N5 C15 C14 125.0(15) . . ?
C16 C15 C14 126.0(16) . . ?
N4 C12 C11 106.8(13) . . ?
N4 C12 C13 123.5(15) . . ?
C11 C12 C13 129.7(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C17 C16 109.2(15) . . ?
N6 C17 C18 121.8(18) . . ?
C16 C17 C18 129.0(17) . . ?
C15 C16 H16 127.2 . . ?
C17 C16 C15 105.7(16) . . ?
C17 C16 H16 127.2 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 B1 N2 109.6(13) . . ?
N4 B1 N6 107.5(13) . . ?
N4 B1 H1 113(10) . . ?
N2 B1 N6 108.7(13) . . ?
N2 B1 H1 110(10) . . ?
N6 B1 H1 108(10) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl2A C1A H1AA 108.7 . . ?
Cl2A C1A H1AB 108.7 . . ?
Cl1A C1A Cl2A 114.2(17) . . ?
Cl1A C1A H1AA 108.7 . . ?
Cl1A C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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 C10 C11 170.4(12) . . . . ?
W1 N3 C10 C9 -13(3) . . . . ?
W1 N1 N2 C7 -170.5(10) . . . . ?
W1 N1 N2 B1 15.4(18) . . . . ?
W1 N1 C5 C6 168.4(12) . . . . ?
W1 N1 C5 C4 -15(3) . . . . ?
W1 N5 N6 C17 -174.2(11) . . . . ?
W1 N5 N6 B1 7.9(17) . . . . ?
W1 N5 C15 C16 173.3(12) . . . . ?
W1 N5 C15 C14 -8(3) . . . . ?
N4 N3 C10 C11 0.7(18) . . . . ?
N4 N3 C10 C9 177.6(15) . . . . ?
N3 N4 C12 C11 0.9(19) . . . . ?
N3 N4 C12 C13 179.4(17) . . . . ?
N3 N4 B1 N2 47.4(19) . . . . ?
N3 N4 B1 N6 -70.6(16) . . . . ?
N1 N2 C7 C6 -0.3(18) . . . . ?
N1 N2 C7 C8 178.4(15) . . . . ?
N1 N2 B1 N4 -67.7(18) . . . . ?
N1 N2 B1 N6 49.6(17) . . . . ?
N5 N6 C17 C16 0(2) . . . . ?
N5 N6 C17 C18 178.7(16) . . . . ?
N5 N6 B1 N4 54.8(17) . . . . ?
N5 N6 B1 N2 -63.8(17) . . . . ?
N5 C15 C16 C17 -1(2) . . . . ?
N2 N1 C5 C6 0.9(19) . . . . ?
N2 N1 C5 C4 177.4(16) . . . . ?
N2 C7 C6 C5 0.9(19) . . . . ?
N6 N5 C15 C16 1.5(19) . . . . ?
N6 N5 C15 C14 179.8(16) . . . . ?
N6 C17 C16 C15 1(2) . . . . ?
C7 N2 B1 N4 119.4(16) . . . . ?
C7 N2 B1 N6 -123.3(16) . . . . ?
C7 C6 C5 N1 -1(2) . . . . ?
C7 C6 C5 C4 -177.5(17) . . . . ?
C10 C11 C12 N4 0(2) . . . . ?
C10 C11 C12 C13 -179(2) . . . . ?
C5 N1 N2 C7 -0.3(17) . . . . ?
C5 N1 N2 B1 -174.4(14) . . . . ?
C15 N5 N6 C17 -0.9(18) . . . . ?
C15 N5 N6 B1 -178.8(13) . . . . ?
C12 N4 N3 W1 -172.2(11) . . . . ?
C12 N4 N3 C10 -1.0(18) . . . . ?
C12 N4 B1 N2 -121.2(17) . . . . ?
C12 N4 B1 N6 120.8(17) . . . . ?
C12 C11 C10 N3 0(2) . . . . ?
C12 C11 C10 C9 -176.9(17) . . . . ?
C8 C7 C6 C5 -177.8(16) . . . . ?
C17 N6 B1 N4 -122.5(18) . . . . ?
C17 N6 B1 N2 118.9(18) . . . . ?
C14 C15 C16 C17 -179.7(18) . . . . ?
B1 N4 N3 W1 17.2(18) . . . . ?
B1 N4 N3 C10 -171.6(14) . . . . ?
B1 N4 C12 C11 170.3(15) . . . . ?
B1 N4 C12 C13 -11(3) . . . . ?
B1 N2 C7 C6 173.1(15) . . . . ?
B1 N2 C7 C8 -8(3) . . . . ?
B1 N6 C17 C16 177.5(16) . . . . ?
B1 N6 C17 C18 -4(3) . . . . ?
C18 C17 C16 C15 -177.7(19) . . . . ?


_ins_header                      
;
TITL CO_WTeTMS_AuCl-force hemisphere_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  11.152260  11.161028  14.350530  89.0934  89.1856  77.2752
ZERR    5.00   0.000396   0.000501   0.000635   0.0036   0.0033   0.0034
LATT  1
SFAC C H B N S Cl Te
UNIT 105.00 150.00 5.00 30.00 5.00 30.00 5.00
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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.585

####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
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data_co194_tetips_cucl_scale
_database_code_depnum_ccdc_archive 'CCDC 2033029'
loop_
_audit_author_name
_audit_author_address
'Chee Sheng Onn'
;Australian National University
Australia
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Thesis - Compound A.15 - CO194'
_chemical_name_systematic        CO194
_chemical_formula_moiety         'C58 H86 B2 Cl4 Cu4 N12 O4 Si2 Te2 W2, C6 H14'
_chemical_formula_sum            'C64 H100 B2 Cl4 Cu4 N12 O4 Si2 Te2 W2'
_chemical_formula_weight         2198.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H43 B1 N6 O2 Te1 Si1 W1 Cu2 Cl2'
_chemical_oxdiff_usercomment     'D/E slow evap 0.84'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
Si Si 0.2541 0.3302 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.9539(2)
_cell_length_b                   18.7716(4)
_cell_length_c                   20.4333(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.630(2)
_cell_angle_gamma                90
_cell_volume                     4099.87(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.8320
_cell_measurement_theta_min      4.7470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 4 -7 0.0648
-6 -3 9 0.0350
0 0 13 0.0370
0 12 -2 0.0479
-1 -12 -1 0.0491
3 -1 10 0.0281
-3 3 -10 0.0274
1 4 12 0.0355
0 -4 -12 0.0288

_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.061
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
6.3380 3.5121 -7.1183 0.2311 0.9673 0.1045
-5.8478 -3.2986 8.8620 -0.2322 -0.9707 0.0617
0.1114 -0.2673 12.8885 -0.1038 -0.4266 0.8985
-0.2810 12.0337 -1.8929 -0.8521 0.5212 -0.0474
-0.5313 -12.1134 -0.8613 0.8332 -0.5090 -0.2161
3.0421 -0.9554 10.4124 0.1587 -0.0994 0.9823
-2.9458 2.7080 -10.2216 -0.2787 0.1727 -0.9447
0.7760 3.5846 11.9667 -0.3248 -0.1790 0.9287
-0.1841 -4.0727 -12.1116 0.3990 0.2193 -0.8904

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13081
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.244
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  32.00   1.00    1.00    --  -36.03  77.00 -30.00   56
  2  ω    -31.00  65.00   1.00    1.00    --   36.03 -19.00-150.00   96
  3  ω     35.00  89.00   1.00    1.00    --   36.03-125.00 -30.00   54
  4  ω      8.00  49.00   1.00    1.00    --   36.03 -57.00   0.00   41
  5  ω    104.00 175.00   1.00   15.00    --  105.15 111.00-180.00   71
  6  ω     43.00 109.00   1.00   15.00    --  105.15-111.00 120.00   66
  7  ω     36.00 106.00   1.00   15.00    --  105.15 -95.00 -90.00   70
  8  ω     35.00 127.00   1.00   15.00    --  105.15 -30.00-180.00   92
  9  ω     84.00 175.00   1.00   15.00    --  105.15  30.00-180.00   91
 10  ω     55.00 123.00   1.00   15.00    --  105.15 -45.00-120.00   68
;
_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      0.0644192000
_diffrn_orient_matrix_UB_12      -0.0708920000
_diffrn_orient_matrix_UB_13      -0.0100818000
_diffrn_orient_matrix_UB_21      0.0931595000
_diffrn_orient_matrix_UB_22      0.0402860000
_diffrn_orient_matrix_UB_23      -0.0330669000
_diffrn_orient_matrix_UB_31      0.0891257000
_diffrn_orient_matrix_UB_32      0.0090130000
_diffrn_orient_matrix_UB_33      0.0691275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5956
_reflns_number_total             7171
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.005
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.025
_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)+(0.0457P)²+3.9490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C12(H12), C6(H6), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C2A(H2AA,H2AB)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C27(H27), C22(H22)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C19(H19A,H19B,
 H19C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C24(H24A,
 H24B,H24C), C8(H8A,H8B,H8C), C1A(H1AA,H1AB,H1AC), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.49912(2) 0.76616(2) 0.43047(2) 0.02547(8) Uani 1 1 d . . . . .
Te1 Te 0.71755(4) 0.64715(2) 0.35974(2) 0.03574(11) Uani 1 1 d . . . . .
Cu1 Cu 0.53963(7) 0.63556(4) 0.48534(4) 0.02773(17) Uani 1 1 d . . . . .
Cu2 Cu 0.62377(7) 0.47729(4) 0.41827(4) 0.02828(17) Uani 1 1 d . . . . .
Cl2 Cl 0.58185(13) 0.36429(7) 0.43911(6) 0.0324(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66143(12) 0.53653(7) 0.51611(6) 0.0315(3) Uani 1 1 d . . . . .
Si1 Si 0.53747(16) 0.43028(9) 0.24865(7) 0.0364(3) Uani 1 1 d . . . . .
N5 N 0.5458(4) 0.7916(2) 0.5401(2) 0.0272(9) Uani 1 1 d . . . . .
N6 N 0.4606(4) 0.8260(2) 0.5679(2) 0.0294(9) Uani 1 1 d . . . . .
N1 N 0.4317(4) 0.8789(2) 0.4211(2) 0.0290(9) Uani 1 1 d . . . . .
N4 N 0.2616(4) 0.7897(3) 0.4882(2) 0.0316(9) Uani 1 1 d . . . . .
N3 N 0.3087(4) 0.7478(2) 0.4447(2) 0.0289(9) Uani 1 1 d . . . . .
N2 N 0.3703(4) 0.9036(2) 0.4691(2) 0.0311(9) Uani 1 1 d . . . . .
O2 O 0.7553(4) 0.8296(3) 0.4113(3) 0.0454(10) Uani 1 1 d . . . . .
O1 O 0.4119(6) 0.7480(3) 0.2743(2) 0.0548(13) Uani 1 1 d . . . . .
C1 C 0.5920(5) 0.6848(3) 0.4146(3) 0.0302(11) Uani 1 1 d . . . . .
C4 C 0.6537(5) 0.5444(3) 0.3493(3) 0.0321(11) Uani 1 1 d . . . . .
C16 C 0.4440(5) 0.9338(3) 0.3811(3) 0.0341(12) Uani 1 1 d . . . . .
C26 C 0.6443(5) 0.7775(3) 0.5892(3) 0.0285(10) Uani 1 1 d . . . . .
C17 C 0.3909(6) 0.9938(3) 0.4033(3) 0.0377(13) Uani 1 1 d . . . . .
H17 H 0.387134 1.039194 0.384735 0.045 Uiso 1 1 calc R . . . .
C18 C 0.3448(5) 0.9733(3) 0.4582(3) 0.0325(12) Uani 1 1 d . . . . .
C2 C 0.4410(6) 0.7554(3) 0.3305(3) 0.0389(13) Uani 1 1 d . . . . .
C23 C 0.1481(6) 0.7653(4) 0.4928(3) 0.0400(14) Uani 1 1 d . . . . .
C25 C 0.7578(6) 0.7388(4) 0.5786(3) 0.0415(14) Uani 1 1 d . . . . .
H25A H 0.740271 0.688660 0.574382 0.062 Uiso 1 1 calc GR . . . .
H25B H 0.826093 0.746925 0.616153 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.779733 0.755855 0.538395 0.062 Uiso 1 1 calc GR . . . .
C3 C 0.6601(6) 0.8072(3) 0.4183(3) 0.0329(12) Uani 1 1 d . . . . .
C5 C 0.6180(6) 0.4872(3) 0.3191(3) 0.0321(11) Uani 1 1 d . . . . .
C27 C 0.6218(6) 0.8031(3) 0.6492(3) 0.0366(12) Uani 1 1 d . . . . .
H27 H 0.675440 0.800531 0.691276 0.044 Uiso 1 1 calc R . . . .
C22 C 0.1207(6) 0.7072(4) 0.4514(3) 0.0425(14) Uani 1 1 d . . . . .
H22 H 0.048166 0.679887 0.444158 0.051 Uiso 1 1 calc R . . . .
C20 C 0.2427(7) 0.6395(4) 0.3759(4) 0.0468(15) Uani 1 1 d . . . . .
H20A H 0.257047 0.660190 0.335253 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.169967 0.609574 0.365653 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.314052 0.611597 0.396745 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.2225(6) 0.6974(3) 0.4225(3) 0.0361(12) Uani 1 1 d . . . . .
C28 C 0.5049(6) 0.8329(3) 0.6342(3) 0.0348(12) Uani 1 1 d . . . . .
C15 C 0.5055(7) 0.9284(3) 0.3232(3) 0.0424(14) Uani 1 1 d . . . . .
H15A H 0.594339 0.933526 0.338779 0.064 Uiso 1 1 calc GR . . . .
H15B H 0.474609 0.965451 0.291528 0.064 Uiso 1 1 calc GR . . . .
H15C H 0.487307 0.882839 0.302086 0.064 Uiso 1 1 calc GR . . . .
C3A C 0.4988(6) 1.0028(4) 0.0371(3) 0.0425(14) Uani 1 1 d . . . . .
H3AA H 0.566966 1.033245 0.059083 0.051 Uiso 1 1 calc R . . . .
H3AB H 0.421116 1.025313 0.041164 0.051 Uiso 1 1 calc R . . . .
C19 C 0.2802(7) 1.0174(3) 0.5004(4) 0.0445(14) Uani 1 1 d . . . . .
H19A H 0.201646 0.995741 0.502285 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.265718 1.064186 0.481350 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.331431 1.020769 0.544853 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.5813(7) 0.3344(4) 0.2637(3) 0.0440(14) Uani 1 1 d . . . . .
H12 H 0.546816 0.318006 0.301474 0.053 Uiso 1 1 calc R . . . .
C2A C 0.5099(7) 0.9324(5) 0.0727(4) 0.0551(18) Uani 1 1 d . . . . .
H2AA H 0.589152 0.910531 0.070502 0.066 Uiso 1 1 calc R . . . .
H2AB H 0.443522 0.901079 0.049957 0.066 Uiso 1 1 calc R . . . .
C13 C 0.5229(9) 0.2885(5) 0.2024(4) 0.0584(19) Uani 1 1 d . . . . .
H13A H 0.434912 0.298381 0.189263 0.088 Uiso 1 1 calc GR . . . .
H13B H 0.535157 0.239021 0.213762 0.088 Uiso 1 1 calc GR . . . .
H13C H 0.562093 0.299553 0.165975 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.4332(7) 0.8688(4) 0.6793(3) 0.0460(15) Uani 1 1 d . . . . .
H29A H 0.412034 0.916357 0.663483 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.483565 0.870658 0.724054 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.358026 0.842529 0.679242 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.3658(6) 0.4437(4) 0.2432(4) 0.0487(16) Uani 1 1 d . . . . .
H6 H 0.322783 0.426305 0.198902 0.058 Uiso 1 1 calc R . . . .
B1 B 0.3377(6) 0.8527(3) 0.5230(3) 0.0304(12) Uani 1 1 d D . . . .
C14 C 0.7241(7) 0.3233(5) 0.2829(5) 0.0600(19) Uani 1 1 d . . . . .
H14A H 0.762082 0.345815 0.250142 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.742444 0.273268 0.284431 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.756792 0.344020 0.326176 0.090 Uiso 1 1 calc GR . . . .
C24 C 0.0713(7) 0.8003(5) 0.5371(4) 0.0586(19) Uani 1 1 d . . . . .
H24A H 0.106104 0.788713 0.583131 0.088 Uiso 1 1 calc GR . . . .
H24B H -0.013401 0.783401 0.524915 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.072349 0.851032 0.531251 0.088 Uiso 1 1 calc GR . . . .
C9 C 0.5938(8) 0.4618(5) 0.1717(4) 0.0562(18) Uani 1 1 d . . . . .
H9 H 0.665349 0.431633 0.168538 0.067 Uiso 1 1 calc R . . . .
C8 C 0.3156(7) 0.4002(8) 0.2944(5) 0.083(4) Uani 1 1 d . . . . .
H8A H 0.333284 0.350652 0.289313 0.125 Uiso 1 1 calc GR . . . .
H8B H 0.226837 0.406924 0.287467 0.125 Uiso 1 1 calc GR . . . .
H8C H 0.355135 0.415512 0.338833 0.125 Uiso 1 1 calc GR . . . .
C1A C 0.5019(10) 0.9399(7) 0.1455(5) 0.083(3) Uani 1 1 d . . . . .
H1AA H 0.420753 0.957595 0.147862 0.125 Uiso 1 1 calc GR . . . .
H1AB H 0.564917 0.972611 0.167712 0.125 Uiso 1 1 calc GR . . . .
H1AC H 0.515082 0.894279 0.167159 0.125 Uiso 1 1 calc GR . . . .
C11 C 0.4966(8) 0.4501(6) 0.1079(4) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.472971 0.400771 0.104317 0.099 Uiso 1 1 calc GR . . . .
H11B H 0.530551 0.463305 0.070095 0.099 Uiso 1 1 calc GR . . . .
H11C H 0.424380 0.478811 0.108627 0.099 Uiso 1 1 calc GR . . . .
C10 C 0.6401(13) 0.5374(6) 0.1756(5) 0.090(4) Uani 1 1 d . . . . .
H10A H 0.571501 0.569210 0.175605 0.136 Uiso 1 1 calc GR . . . .
H10B H 0.675461 0.547371 0.137529 0.136 Uiso 1 1 calc GR . . . .
H10C H 0.702736 0.543778 0.216037 0.136 Uiso 1 1 calc GR . . . .
C7 C 0.3354(9) 0.5236(6) 0.2448(6) 0.087(4) Uani 1 1 d . . . . .
H7A H 0.363400 0.541297 0.289686 0.130 Uiso 1 1 calc GR . . . .
H7B H 0.246686 0.530428 0.230630 0.130 Uiso 1 1 calc GR . . . .
H7C H 0.377137 0.548889 0.215231 0.130 Uiso 1 1 calc GR . . . .
H1 H 0.286(7) 0.885(4) 0.555(3) 0.05(2) Uiso 1 1 d D . . . .


_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 Cu1 2.6921(8) . ?
W1 N5 2.237(4) . ?
W1 N1 2.236(5) . ?
W1 N3 2.195(5) . ?
W1 C1 1.902(6) . ?
W1 C2 2.013(7) . ?
W1 C3 1.990(6) . ?
Te1 C1 2.079(6) . ?
Te1 C4 2.046(6) . ?
Cu1 Cl2 2.2476(15) 3_666 ?
Cu1 Cl1 2.2943(14) . ?
Cu1 C1 1.907(5) . ?
Cu2 Cl2 2.2309(14) . ?
Cu2 Cl1 2.2457(14) . ?
Cu2 C4 1.971(6) . ?
Cu2 C5 2.022(5) . ?
Si1 C5 1.854(6) . ?
Si1 C12 1.871(7) . ?
Si1 C6 1.877(7) . ?
Si1 C9 1.905(8) . ?
N5 N6 1.357(7) . ?
N5 C26 1.330(7) . ?
N6 C28 1.342(8) . ?
N6 B1 1.537(8) . ?
N1 N2 1.385(7) . ?
N1 C16 1.341(8) . ?
N4 N3 1.371(7) . ?
N4 C23 1.348(8) . ?
N4 B1 1.529(8) . ?
N3 C21 1.344(8) . ?
N2 C18 1.345(7) . ?
N2 B1 1.559(8) . ?
O2 C3 1.162(8) . ?
O1 C2 1.130(9) . ?
C4 C5 1.257(8) . ?
C16 C17 1.388(9) . ?
C16 C15 1.486(9) . ?
C26 C25 1.496(9) . ?
C26 C27 1.388(8) . ?
C17 C18 1.382(9) . ?
C18 C19 1.482(9) . ?
C23 C22 1.373(10) . ?
C23 C24 1.514(10) . ?
C27 C28 1.369(9) . ?
C22 C21 1.383(10) . ?
C20 C21 1.493(10) . ?
C28 C29 1.496(9) . ?
C3A C3A 1.524(12) 3_675 ?
C3A C2A 1.501(11) . ?
C12 C13 1.539(9) . ?
C12 C14 1.541(10) . ?
C2A C1A 1.517(11) . ?
C6 C8 1.523(12) . ?
C6 C7 1.538(13) . ?
C9 C11 1.508(11) . ?
C9 C10 1.503(13) . ?

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
N5 W1 Cu1 78.28(12) . . ?
N1 W1 Cu1 156.79(12) . . ?
N1 W1 N5 83.26(17) . . ?
N3 W1 Cu1 82.94(12) . . ?
N3 W1 N5 85.24(16) . . ?
N3 W1 N1 81.61(17) . . ?
C1 W1 Cu1 45.10(16) . . ?
C1 W1 N5 109.2(2) . . ?
C1 W1 N1 157.6(2) . . ?
C1 W1 N3 117.1(2) . . ?
C1 W1 C2 79.0(2) . . ?
C1 W1 C3 76.6(2) . . ?
C2 W1 Cu1 108.55(17) . . ?
C2 W1 N5 171.9(2) . . ?
C2 W1 N1 89.0(2) . . ?
C2 W1 N3 91.1(2) . . ?
C3 W1 Cu1 109.56(16) . . ?
C3 W1 N5 91.6(2) . . ?
C3 W1 N1 84.7(2) . . ?
C3 W1 N3 166.2(2) . . ?
C3 W1 C2 90.2(2) . . ?
C4 Te1 C1 97.2(2) . . ?
Cl2 Cu1 W1 102.50(4) 3_666 . ?
Cl2 Cu1 Cl1 102.06(5) 3_666 . ?
Cl1 Cu1 W1 152.25(5) . . ?
C1 Cu1 W1 44.95(17) . . ?
C1 Cu1 Cl2 147.30(18) . 3_666 ?
C1 Cu1 Cl1 110.31(18) . . ?
Cl2 Cu2 Cl1 107.84(6) . . ?
C4 Cu2 Cl2 144.88(17) . . ?
C4 Cu2 Cl1 107.04(17) . . ?
C4 Cu2 C5 36.7(2) . . ?
C5 Cu2 Cl2 108.44(16) . . ?
C5 Cu2 Cl1 143.70(17) . . ?
Cu2 Cl2 Cu1 107.90(6) . 3_666 ?
Cu2 Cl1 Cu1 100.06(5) . . ?
C5 Si1 C12 111.4(3) . . ?
C5 Si1 C6 105.6(3) . . ?
C5 Si1 C9 106.1(3) . . ?
C12 Si1 C6 110.9(3) . . ?
C12 Si1 C9 108.4(4) . . ?
C6 Si1 C9 114.2(4) . . ?
N6 N5 W1 119.5(3) . . ?
C26 N5 W1 133.1(4) . . ?
C26 N5 N6 107.3(4) . . ?
N5 N6 B1 119.8(4) . . ?
C28 N6 N5 109.8(5) . . ?
C28 N6 B1 130.3(5) . . ?
N2 N1 W1 117.3(3) . . ?
C16 N1 W1 134.8(4) . . ?
C16 N1 N2 107.6(5) . . ?
N3 N4 B1 120.0(4) . . ?
C23 N4 N3 109.5(5) . . ?
C23 N4 B1 130.5(5) . . ?
N4 N3 W1 120.0(3) . . ?
C21 N3 W1 133.1(4) . . ?
C21 N3 N4 106.6(5) . . ?
N1 N2 B1 121.1(4) . . ?
C18 N2 N1 108.9(5) . . ?
C18 N2 B1 129.9(5) . . ?
W1 C1 Te1 143.8(3) . . ?
W1 C1 Cu1 90.0(2) . . ?
Cu1 C1 Te1 126.0(3) . . ?
Cu2 C4 Te1 129.4(3) . . ?
C5 C4 Te1 156.7(5) . . ?
C5 C4 Cu2 73.9(4) . . ?
N1 C16 C17 108.6(5) . . ?
N1 C16 C15 123.8(6) . . ?
C17 C16 C15 127.6(5) . . ?
N5 C26 C25 123.3(5) . . ?
N5 C26 C27 109.0(5) . . ?
C27 C26 C25 127.6(5) . . ?
C18 C17 C16 107.0(5) . . ?
N2 C18 C17 107.8(5) . . ?
N2 C18 C19 123.7(6) . . ?
C17 C18 C19 128.5(6) . . ?
O1 C2 W1 177.6(6) . . ?
N4 C23 C22 107.9(6) . . ?
N4 C23 C24 122.4(6) . . ?
C22 C23 C24 129.7(6) . . ?
O2 C3 W1 178.4(5) . . ?
Si1 C5 Cu2 129.1(3) . . ?
C4 C5 Cu2 69.5(3) . . ?
C4 C5 Si1 156.5(5) . . ?
C28 C27 C26 106.3(5) . . ?
C23 C22 C21 106.4(5) . . ?
N3 C21 C22 109.5(6) . . ?
N3 C21 C20 122.5(6) . . ?
C22 C21 C20 128.0(6) . . ?
N6 C28 C27 107.5(5) . . ?
N6 C28 C29 122.8(6) . . ?
C27 C28 C29 129.6(6) . . ?
C2A C3A C3A 113.9(8) . 3_675 ?
C13 C12 Si1 111.0(5) . . ?
C13 C12 C14 110.5(6) . . ?
C14 C12 Si1 112.4(5) . . ?
C3A C2A C1A 112.2(8) . . ?
C8 C6 Si1 113.2(5) . . ?
C8 C6 C7 113.3(9) . . ?
C7 C6 Si1 110.4(6) . . ?
N6 B1 N2 108.4(5) . . ?
N4 B1 N6 110.1(5) . . ?
N4 B1 N2 109.4(5) . . ?
C11 C9 Si1 111.9(6) . . ?
C10 C9 Si1 114.6(6) . . ?
C10 C9 C11 110.4(8) . . ?


_ins_header                      
;
TITL CO_TeTIPS_CuCl_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  10.953928  18.771622  20.433281  90.0000 102.6295  90.0000
ZERR    4.00   0.000238   0.000356   0.000420   0.0000   0.0022   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O Si Cl Cu Te W
UNIT 116.00 172.00 4.00 24.00 8.00 4.00 8.00 8.00 4.00 4.00
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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_co47_co_wte_imidazole_scale
_database_code_depnum_ccdc_archive 'CCDC 2033028'
loop_
_audit_author_name
_audit_author_address
'Chee Sheng Onn'
;Australian National University
Australia
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Thesis - Compound A.10 - CO47'
_chemical_name_systematic        CO47
_chemical_formula_moiety         'C24 H27 B N8 O2 Te W'
_chemical_formula_sum            'C24 H27 B N8 O2 Te W'
_chemical_formula_weight         781.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H27 B1 N8 O2 Te1 W1'
_chemical_oxdiff_usercomment     'DCM ethanol'
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'

# start Validation Reply Form
_vrf_PLAT342_co47_co_wte_imidazole_scale 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02733 Ang.  
RESPONSE: Data quality was a bit poor.
;
_vrf_PLAT987_co47_co_wte_imidazole_scale 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Absolute configuration is not of interest here.
;
# end Validation Reply Form

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.9095(2)
_cell_length_b                   18.2594(4)
_cell_length_c                   9.7522(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.742(2)
_cell_angle_gamma                90
_cell_volume                     1388.13(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8512
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.5190
_cell_measurement_theta_min      4.8510
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.172
_exptl_absorpt_coefficient_mu    16.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58790
_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_absorpt_special_details   ?
_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    1.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -12 1 0.0158
0 2 6 0.0210
0 0 -6 0.0158
4 1 3 0.0578
-4 -1 -3 0.0490
0 12 -1 0.0227

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.039
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
-0.0078 -11.9938 1.0123 0.0248 -0.0630 -1.0225
0.0029 2.0324 5.9883 -0.8504 -0.4770 0.0271
-0.0016 -0.0325 -5.9907 0.8234 0.4743 0.1394
4.0005 1.0171 2.9919 -0.1585 -0.9815 0.0459
-4.0005 -1.0171 -2.9919 0.1585 0.9815 -0.0459
0.0078 11.9938 -1.0123 -0.0248 0.0630 1.0225

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14026
_diffrn_reflns_point_group_measured_fraction_full 0.723
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         4.600
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -34.00   1.00    2.04    --  -37.04 -77.00  90.00   71
  2  ω    -27.00  81.00   1.00    2.04    --   37.04 -11.00 -85.00  108
  3  ω     80.00 105.00   1.00    2.04    --   37.04  77.00-120.00   25
  4  ω      1.00  28.00   1.00    2.04    --   37.04 -99.00-120.00   27
  5  ω    -30.00  54.00   1.00    2.04    --   37.04 -57.00-120.00   84
  6  ω     22.00  54.00   1.00    2.04    --   37.04 -57.00 -90.00   32
  7  ω    -20.00   5.00   1.00    2.04    --   37.04 -57.00 -90.00   25
  8  ω     -7.00  46.00   1.00    2.04    --   37.04 -57.00 120.00   53
  9  ω     34.00  89.00   1.00    2.04    --   37.04-125.00  60.00   55
 10  ω      2.00  54.00   1.00    2.04    --   37.04 -99.00 120.00   52
 11  ω     31.00  90.00   1.00    2.04    --   37.04-125.00-120.00   59
 12  ω     25.00  52.00   1.00    2.04    --   37.04  77.00-120.00   27
 13  ω     44.00 136.00   1.00    8.18    --  111.00 -25.00 -60.00   92
 14  ω     80.00 109.00   1.00    8.18    --  111.00-111.00 120.00   29
 15  ω     49.00  86.00   1.00    8.18    --  111.00-111.00 -60.00   37
 16  ω     43.00  68.00   1.00    8.18    --  111.00-111.00 120.00   25
 17  ω     55.00 105.00   1.00    8.18    --  111.00 -50.00  30.00   50
 18  ω     57.00  84.00   1.00    8.18    --  111.00 -25.00  60.00   27
 19  ω    136.00 177.00   1.00    8.18    --  111.00  64.00-120.00   41
 20  ω     51.00 111.00   1.00    8.18    --  111.00-111.00 -30.00   60
 21  ω    101.00 162.00   1.00    8.18    --  111.00 111.00 -30.00   61
 22  ω     42.00  68.00   1.00    8.18    --  111.00 -92.00  30.00   26
 23  ω     43.00  68.00   1.00    8.18    --  111.00 -92.00 150.00   25
 24  ω     76.00 102.00   1.00    8.18    --  111.00-111.00  90.00   26
 25  ω     92.00 128.00   1.00    8.18    --  111.00 -64.00  60.00   36
 26  ω     78.00 105.00   1.00    8.18    --  111.00-111.00-180.00   27
 27  ω    125.00 151.00   1.00    8.18    --  111.00  64.00-180.00   26
 28  ω    120.00 146.00   1.00    8.18    --  111.00  77.00  30.00   26
 29  ω     88.00 113.00   1.00    8.18    --  111.00-111.00  60.00   25
 30  ω     99.00 124.00   1.00    8.18    --  111.00  50.00 -60.00   25
 31  ω     47.00 130.00   1.00    8.18    --  111.00 -25.00 150.00   83
 32  ω     92.00 117.00   1.00    8.18    --  111.00  64.00-120.00   25
 33  ω     80.00 113.00   1.00    8.18    --  111.00-111.00 -90.00   33
 34  ω     89.00 128.00   1.00    8.18    --  111.00 -64.00 150.00   39
 35  ω    101.00 154.00   1.00    8.18    --  111.00  64.00 -30.00   53
 36  ω     71.00  97.00   1.00    8.18    --  111.00 -92.00 -30.00   26
 37  ω     83.00 113.00   1.00    8.18    --  111.00-111.00-150.00   30
 38  ω     41.00  68.00   1.00    8.18    --  111.00-111.00  60.00   27
 39  ω     64.00 107.00   1.00    8.18    --  111.00-111.00  30.00   43
 40  ω     47.00  98.00   1.00    8.18    --  111.00 -64.00  30.00   51
 41  ω     84.00 110.00   1.00    8.18    --  111.00 -50.00 150.00   26
 42  ω     88.00 136.00   1.00    8.18    --  111.00 -25.00   0.00   48
 43  ω     61.00  87.00   1.00    8.18    --  111.00 -12.00  90.00   26
 44  ω    118.00 144.00   1.00    8.18    --  111.00 -12.00  90.00   26
 45  ω     44.00  70.00   1.00    8.18    --  111.00 -92.00   0.00   26
 46  ω     66.00  91.00   1.00    8.18    --  111.00 -92.00  90.00   25
 47  ω    142.00 176.00   1.00    8.18    --  111.00  50.00 -60.00   34
 48  ω     58.00  94.00   1.00    8.18    --  111.00-111.00-120.00   36
 49  ω     51.00 114.00   1.00    8.18    --  111.00 -50.00-120.00   63
 50  ω     96.00 123.00   1.00    8.18    --  111.00  50.00 -30.00   27
 51  ω     97.00 131.00   1.00    8.18    --  111.00 -72.00 106.36   34
 52  ω     42.00  82.00   1.00    8.18    --  111.00 -38.00 120.00   40
 53  ω    103.00 128.00   1.00    8.18    --  111.00 178.00   0.00   25
 54  ω     93.00 128.00   1.00    8.18    --  111.00 -77.00 -90.00   35
 55  ω    102.00 127.00   1.00    8.18    --  111.00 -77.00 -60.00   25
 56  ω     45.00  74.00   1.00    8.18    --  111.00 -72.00 106.36   29
;
_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      0.0666128000
_diffrn_orient_matrix_UB_12      -0.0137078000
_diffrn_orient_matrix_UB_13      -0.1373887000
_diffrn_orient_matrix_UB_21      -0.1858420000
_diffrn_orient_matrix_UB_22      -0.0013055000
_diffrn_orient_matrix_UB_23      -0.0791256000
_diffrn_orient_matrix_UB_31      0.0080530000
_diffrn_orient_matrix_UB_32      0.0832437000
_diffrn_orient_matrix_UB_33      -0.0237237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.398
_reflns_Friedel_fraction_full    0.427
_reflns_Friedel_fraction_max     0.426
_reflns_number_gt                3584
_reflns_number_total             3673
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Flack x determined using 957 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.503(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²+4.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(C23) = Uanis(C22)
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C8(H8), C23(H23), C22(H22)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C10(H10A,H10B,
 H10C), C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.81273(6) 0.58232(3) 0.27296(5) 0.02642(19) Uani 1 1 d . . . . .
Te1 Te 0.52205(17) 0.48753(7) -0.03939(15) 0.0508(4) Uani 1 1 d . . . . .
N1 N 0.9850(16) 0.6419(7) 0.4483(11) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.9312(14) 0.6652(7) 0.1494(12) 0.027(2) Uani 1 1 d . . . . .
O2 O 1.0803(17) 0.4591(7) 0.2437(16) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.9983(15) 0.7181(7) 0.4471(13) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.6407(13) 0.6755(8) 0.3066(12) 0.027(2) Uani 1 1 d . . . . .
C7 C 1.094(2) 0.6206(9) 0.5620(15) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.9882(19) 0.5045(9) 0.2571(18) 0.0385(19) Uani 1 1 d . . . . .
N6 N 0.9445(14) 0.7383(7) 0.1882(12) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.366(2) 0.6071(13) 0.2909(19) 0.052(5) Uani 1 1 d . . . . .
H11A H 0.380913 0.583872 0.205353 0.079 Uiso 1 1 calc R U . . .
H11B H 0.247483 0.618694 0.288108 0.079 Uiso 1 1 calc R U . . .
H11C H 0.404060 0.574481 0.367241 0.079 Uiso 1 1 calc R U . . .
N8 N 0.378(2) 0.2355(12) 0.2229(16) 0.055(4) Uani 1 1 d . . . . .
C19 C 1.010(2) 0.7785(9) 0.0919(17) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.4735(17) 0.6780(10) 0.3104(14) 0.033(3) Uani 1 1 d . . . . .
C18 C 1.039(2) 0.7309(12) -0.0107(17) 0.044(4) Uani 1 1 d . . . . .
H18 H 1.083340 0.742781 -0.090288 0.052 Uiso 1 1 calc R U . . .
O1 O 0.661(2) 0.4805(10) 0.480(2) 0.083(6) Uani 1 1 d . . . . .
C9 C 1.1096(19) 0.7426(10) 0.5596(17) 0.035(3) Uani 1 1 d . . . . .
N4 N 0.7010(16) 0.7466(7) 0.3212(12) 0.029(3) Uani 1 1 d . . . . .
C17 C 0.9882(19) 0.6597(11) 0.0281(15) 0.038(4) Uani 1 1 d . . . . .
C6 C 1.121(3) 0.5396(14) 0.6012(19) 0.057(6) Uani 1 1 d . . . . .
H6A H 1.012473 0.516941 0.604000 0.085 Uiso 1 1 calc R U . . .
H6B H 1.192497 0.535818 0.691027 0.085 Uiso 1 1 calc R U . . .
H6C H 1.176225 0.515380 0.533207 0.085 Uiso 1 1 calc R U . . .
C13 C 0.428(2) 0.7506(11) 0.3237(16) 0.041(4) Uani 1 1 d . . . . .
H13 H 0.317733 0.767308 0.326017 0.050 Uiso 1 1 calc R U . . .
N7 N 0.446(3) 0.1288(11) 0.1314(19) 0.067(6) Uani 1 1 d . . . . .
C16 C 1.003(2) 0.5904(15) -0.0437(16) 0.050(4) Uani 1 1 d . . . . .
H16A H 1.099037 0.563267 0.004735 0.076 Uiso 1 1 calc R U . . .
H16B H 1.020566 0.600004 -0.137087 0.076 Uiso 1 1 calc R U . . .
H16C H 0.900058 0.562471 -0.045816 0.076 Uiso 1 1 calc R U . . .
C1 C 0.675(2) 0.5347(10) 0.1278(19) 0.0385(19) Uani 1 1 d . . . . .
C8 C 1.173(2) 0.6815(10) 0.6352(16) 0.037(3) Uani 1 1 d . . . . .
H8 H 1.251742 0.680763 0.717560 0.044 Uiso 1 1 calc R U . . .
C14 C 0.568(2) 0.7931(10) 0.3327(16) 0.038(4) Uani 1 1 d . . . . .
C21 C 0.453(2) 0.2533(10) 0.1124(17) 0.042(4) Uani 1 1 d . . . . .
C10 C 1.148(3) 0.8207(11) 0.589(2) 0.047(4) Uani 1 1 d . . . . .
H10A H 1.146291 0.846453 0.502504 0.071 Uiso 1 1 calc R U . . .
H10B H 1.259844 0.825262 0.644688 0.071 Uiso 1 1 calc R U . . .
H10C H 1.063806 0.841263 0.637468 0.071 Uiso 1 1 calc R U . . .
C20 C 1.036(3) 0.8584(11) 0.103(2) 0.058(5) Uani 1 1 d . . . . .
H20A H 0.927402 0.882206 0.101277 0.088 Uiso 1 1 calc R U . . .
H20B H 1.086832 0.875343 0.026025 0.088 Uiso 1 1 calc R U . . .
H20C H 1.110537 0.869696 0.188558 0.088 Uiso 1 1 calc R U . . .
C4 C 0.509(3) 0.3884(12) 0.045(2) 0.055(5) Uani 1 1 d . . . . .
C23 C 0.371(3) 0.1621(12) 0.227(2) 0.056(4) Uani 1 1 d . . . . .
H23 H 0.318915 0.136567 0.290456 0.067 Uiso 1 1 calc R U . . .
C5 C 0.484(3) 0.3231(13) 0.076(2) 0.052(5) Uani 1 1 d . . . . .
C15 C 0.597(3) 0.8735(11) 0.353(2) 0.051(4) Uani 1 1 d . . . . .
H15A H 0.682960 0.881828 0.433191 0.076 Uiso 1 1 calc R U . . .
H15B H 0.491819 0.896643 0.365401 0.076 Uiso 1 1 calc R U . . .
H15C H 0.634792 0.893730 0.272108 0.076 Uiso 1 1 calc R U . . .
C2 C 0.717(2) 0.5177(10) 0.4086(18) 0.0385(19) Uani 1 1 d . . . . .
B1 B 0.891(2) 0.7620(10) 0.3260(18) 0.034(4) Uani 1 1 d . . . . .
H1 H 0.913323 0.814510 0.340497 0.041 Uiso 1 1 calc R U . . .
C22 C 0.492(3) 0.1867(13) 0.061(2) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.546164 0.181963 -0.015831 0.067 Uiso 1 1 calc R U . . .
C24 C 0.306(4) 0.2861(18) 0.309(3) 0.082(8) Uani 1 1 d . . . . .
H24A H 0.389254 0.323085 0.342007 0.123 Uiso 1 1 calc R U . . .
H24B H 0.273999 0.260560 0.386588 0.123 Uiso 1 1 calc R U . . .
H24C H 0.206344 0.308738 0.255733 0.123 Uiso 1 1 calc R U . . .


_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 N1 2.275(11) . ?
W1 N5 2.237(11) . ?
W1 N3 2.237(12) . ?
W1 C3 2.011(17) . ?
W1 C1 1.850(17) . ?
W1 C2 2.012(18) . ?
Te1 C1 2.049(17) . ?
Te1 C4 2.00(2) . ?
N1 N2 1.396(17) . ?
N1 C7 1.342(18) . ?
N5 N6 1.385(18) . ?
N5 C17 1.339(17) . ?
O2 C3 1.13(2) . ?
N2 C9 1.36(2) . ?
N2 B1 1.55(2) . ?
N3 C12 1.330(17) . ?
N3 N4 1.381(19) . ?
C7 C6 1.53(3) . ?
C7 C8 1.41(2) . ?
N6 C19 1.362(19) . ?
N6 B1 1.54(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.54(3) . ?
N8 C21 1.36(3) . ?
N8 C23 1.34(3) . ?
N8 C24 1.43(3) . ?
C19 C18 1.37(3) . ?
C19 C20 1.48(3) . ?
C12 C13 1.38(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.43(3) . ?
O1 C2 1.11(2) . ?
C9 C8 1.38(3) . ?
C9 C10 1.48(3) . ?
N4 C14 1.370(19) . ?
N4 B1 1.53(2) . ?
C17 C16 1.46(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.34(3) . ?
N7 C23 1.33(3) . ?
N7 C22 1.34(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8 0.9300 . ?
C14 C15 1.49(3) . ?
C21 C5 1.35(3) . ?
C21 C22 1.37(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 C5 1.26(3) . ?
C23 H23 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B1 H1 0.9800 . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N5 W1 N1 80.2(4) . . ?
N5 W1 N3 83.4(4) . . ?
N3 W1 N1 80.1(4) . . ?
C3 W1 N1 93.6(6) . . ?
C3 W1 N5 94.5(6) . . ?
C3 W1 N3 173.6(6) . . ?
C3 W1 C2 88.7(7) . . ?
C1 W1 N1 178.8(7) . . ?
C1 W1 N5 98.7(7) . . ?
C1 W1 N3 100.2(6) . . ?
C1 W1 C3 86.2(7) . . ?
C1 W1 C2 89.4(7) . . ?
C2 W1 N1 91.7(5) . . ?
C2 W1 N5 171.4(6) . . ?
C2 W1 N3 92.6(6) . . ?
C4 Te1 C1 96.6(7) . . ?
N2 N1 W1 120.5(9) . . ?
C7 N1 W1 134.6(12) . . ?
C7 N1 N2 104.9(13) . . ?
N6 N5 W1 121.5(8) . . ?
C17 N5 W1 131.3(12) . . ?
C17 N5 N6 107.0(12) . . ?
N1 N2 B1 119.2(12) . . ?
C9 N2 N1 111.1(13) . . ?
C9 N2 B1 129.6(14) . . ?
C12 N3 W1 131.4(12) . . ?
C12 N3 N4 107.1(13) . . ?
N4 N3 W1 121.5(8) . . ?
N1 C7 C6 122.0(14) . . ?
N1 C7 C8 111.0(15) . . ?
C8 C7 C6 127.1(14) . . ?
O2 C3 W1 176.5(14) . . ?
N5 N6 B1 119.5(11) . . ?
C19 N6 N5 110.5(12) . . ?
C19 N6 B1 130.0(14) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C21 N8 C24 126(2) . . ?
C23 N8 C21 106.5(18) . . ?
C23 N8 C24 128(2) . . ?
N6 C19 C18 107.0(15) . . ?
N6 C19 C20 123.2(17) . . ?
C18 C19 C20 129.8(17) . . ?
N3 C12 C11 119.8(15) . . ?
N3 C12 C13 108.0(15) . . ?
C13 C12 C11 132.1(14) . . ?
C19 C18 H18 126.5 . . ?
C19 C18 C17 107.1(13) . . ?
C17 C18 H18 126.5 . . ?
N2 C9 C8 106.9(15) . . ?
N2 C9 C10 123.8(16) . . ?
C8 C9 C10 129.3(16) . . ?
N3 N4 B1 119.9(12) . . ?
C14 N4 N3 109.6(13) . . ?
C14 N4 B1 130.5(14) . . ?
N5 C17 C18 108.5(15) . . ?
N5 C17 C16 123.7(16) . . ?
C18 C17 C16 127.7(14) . . ?
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 . . ?
C12 C13 H13 125.2 . . ?
C14 C13 C12 109.7(14) . . ?
C14 C13 H13 125.2 . . ?
C23 N7 C22 101(2) . . ?
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 . . ?
W1 C1 Te1 176.7(11) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 C7 106.1(13) . . ?
C9 C8 H8 127.0 . . ?
N4 C14 C15 121.2(16) . . ?
C13 C14 N4 105.7(16) . . ?
C13 C14 C15 133.1(16) . . ?
N8 C21 C22 103.5(19) . . ?
C5 C21 N8 123.6(19) . . ?
C5 C21 C22 133(2) . . ?
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 . . ?
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 . . ?
C5 C4 Te1 168.9(16) . . ?
N8 C23 H23 122.8 . . ?
N7 C23 N8 114.4(19) . . ?
N7 C23 H23 122.8 . . ?
C4 C5 C21 178(2) . . ?
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 . . ?
O1 C2 W1 177.6(18) . . ?
N2 B1 H1 109.6 . . ?
N6 B1 N2 109.0(13) . . ?
N6 B1 H1 109.6 . . ?
N4 B1 N2 109.6(12) . . ?
N4 B1 N6 109.6(13) . . ?
N4 B1 H1 109.6 . . ?
N7 C22 C21 115(2) . . ?
N7 C22 H22 122.7 . . ?
C21 C22 H22 122.7 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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 N1 N2 C9 -179.0(8) . . . . ?
W1 N1 N2 B1 1.2(16) . . . . ?
W1 N1 C7 C6 -2(3) . . . . ?
W1 N1 C7 C8 178.4(10) . . . . ?
W1 N5 N6 C19 -175.8(10) . . . . ?
W1 N5 N6 B1 5.5(16) . . . . ?
W1 N5 C17 C18 175.2(10) . . . . ?
W1 N5 C17 C16 -8(2) . . . . ?
W1 N3 C12 C11 1(2) . . . . ?
W1 N3 C12 C13 -175.4(10) . . . . ?
W1 N3 N4 C14 176.7(9) . . . . ?
W1 N3 N4 B1 -4.8(16) . . . . ?
N1 N2 C9 C8 1.0(16) . . . . ?
N1 N2 C9 C10 -178.9(14) . . . . ?
N1 N2 B1 N6 -61.0(16) . . . . ?
N1 N2 B1 N4 59.0(17) . . . . ?
N1 C7 C8 C9 -1.0(18) . . . . ?
N5 N6 C19 C18 0.1(17) . . . . ?
N5 N6 C19 C20 178.7(16) . . . . ?
N5 N6 B1 N2 57.5(17) . . . . ?
N5 N6 B1 N4 -62.4(17) . . . . ?
N2 N1 C7 C6 -178.9(16) . . . . ?
N2 N1 C7 C8 1.6(17) . . . . ?
N2 C9 C8 C7 0.0(17) . . . . ?
N3 C12 C13 C14 -2.0(18) . . . . ?
N3 N4 C14 C13 -0.6(16) . . . . ?
N3 N4 C14 C15 178.8(14) . . . . ?
N3 N4 B1 N2 -57.5(17) . . . . ?
N3 N4 B1 N6 62.1(17) . . . . ?
C7 N1 N2 C9 -1.6(16) . . . . ?
C7 N1 N2 B1 178.6(12) . . . . ?
N6 N5 C17 C18 0.1(16) . . . . ?
N6 N5 C17 C16 176.7(14) . . . . ?
N6 C19 C18 C17 -0.1(18) . . . . ?
C11 C12 C13 C14 -177.4(16) . . . . ?
N8 C21 C22 N7 0(3) . . . . ?
C19 N6 B1 N2 -120.9(16) . . . . ?
C19 N6 B1 N4 119.2(16) . . . . ?
C19 C18 C17 N5 0.0(18) . . . . ?
C19 C18 C17 C16 -176.4(16) . . . . ?
C12 N3 N4 C14 -0.6(16) . . . . ?
C12 N3 N4 B1 177.9(12) . . . . ?
C12 C13 C14 N4 1.5(17) . . . . ?
C12 C13 C14 C15 -177.7(18) . . . . ?
C9 N2 B1 N6 119.3(15) . . . . ?
C9 N2 B1 N4 -120.8(15) . . . . ?
N4 N3 C12 C11 177.7(13) . . . . ?
N4 N3 C12 C13 1.5(16) . . . . ?
C17 N5 N6 C19 -0.1(16) . . . . ?
C17 N5 N6 B1 -178.9(13) . . . . ?
C6 C7 C8 C9 179.5(18) . . . . ?
C14 N4 B1 N2 120.7(16) . . . . ?
C14 N4 B1 N6 -119.7(16) . . . . ?
C21 N8 C23 N7 4(3) . . . . ?
C10 C9 C8 C7 179.8(17) . . . . ?
C20 C19 C18 C17 -178.5(19) . . . . ?
C23 N8 C21 C5 -179.2(19) . . . . ?
C23 N8 C21 C22 -2(2) . . . . ?
C23 N7 C22 C21 2(3) . . . . ?
C5 C21 C22 N7 177(2) . . . . ?
B1 N2 C9 C8 -179.2(14) . . . . ?
B1 N2 C9 C10 1(2) . . . . ?
B1 N6 C19 C18 178.7(15) . . . . ?
B1 N6 C19 C20 -3(3) . . . . ?
B1 N4 C14 C13 -178.9(14) . . . . ?
B1 N4 C14 C15 0(2) . . . . ?
C22 N7 C23 N8 -3(3) . . . . ?
C24 N8 C21 C5 6(3) . . . . ?
C24 N8 C21 C22 -177(2) . . . . ?
C24 N8 C23 N7 178(2) . . . . ?


_ins_header                      
;
TITL CO_WTe_imidazole_scale in P2(1) 
REM P2(1) (#4 in standard setting)
CELL 1.54184   7.909495  18.259374   9.752195  90.0000  99.7417  90.0000
ZERR    2.00   0.000207   0.000385   0.000264   0.0000   0.0025   0.0000
LATT -1
SYMM -x, y+1/2,-z 
SFAC C H B N O Te W
UNIT 48.00 54.00 2.00 16.00 4.00 2.00 2.00
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 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.715

####################################################################### 
# 
# 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_co298_wstms_aucl_scale_abscorr
_database_code_depnum_ccdc_archive 'CCDC 2033073'
loop_
_audit_author_name
_audit_author_address
'Chee Sheng Onn'
;Australian National University
Australia
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Thesis - Compound A.2 - CO298'
_chemical_name_systematic        CO298
_chemical_formula_moiety         'C23 H31 Au B Cl N6 O2 S Si W'
_chemical_formula_sum            'C23 H31 Au B Cl N6 O2 S Si W'
_chemical_formula_weight         910.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H31 B1 N6 O2 S1 Si1 W1 Au1 Cl1'
_chemical_oxdiff_usercomment     'D/H slow evap'
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'
Au Au -4.4197 7.2980 '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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'

# start Validation Reply Form
_vrf_PLAT234_co298_wstms_aucl_scale_abscorr 
;
PROBLEM: Large Hirshfeld Difference Si1      --C6       .       0.30 Ang.  
RESPONSE: Problems with refining a small atom near big heavy ones. The atoms are
definitely there based on compound history and other characterisation data.
;
_vrf_PLAT342_co298_wstms_aucl_scale_abscorr 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03409 Ang.  
RESPONSE: Data quality was a bit poor.
;
_vrf_PLAT601_co298_wstms_aucl_scale_abscorr 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        178 Ang**3
RESPONSE: No solvent was able to be modelled satisfactorily. Also, solvent
SQUEEZE did not help.
;
# end Validation Reply Form

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.3181(4)
_cell_length_b                   24.9472(13)
_cell_length_c                   16.5061(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.592(4)
_cell_angle_gamma                90
_cell_volume                     4807.6(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.8930
_cell_measurement_theta_min      3.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.992
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 10 0.0185
-1 -15 -4 0.0245
8 2 -2 0.0315
-8 -2 3 0.0415
2 -14 -6 0.0280
-1 15 3 0.0242
2 2 -11 0.0313

_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.054
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
-0.9982 -1.1527 10.4835 0.0234 0.1061 0.9941
-0.8234 -14.7290 -3.7316 0.3724 -0.8981 -0.2338
7.8642 2.2499 -2.2097 0.7552 0.6465 -0.1079
-7.8996 -2.4690 3.2955 -0.7421 -0.6356 0.2128
1.7514 -13.7342 -5.6526 0.6005 -0.7005 -0.3856
-1.4421 15.3767 3.2154 -0.6437 0.7518 0.1431
1.5587 2.2559 -10.5314 -0.0002 -0.0093 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15801
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.543
_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 0.990
_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   -104.00 -21.00   1.00   15.50    --  -36.59 -57.00  60.00   83
  2  ω    -87.00 -11.00   1.00   15.50    --  -36.59 125.00-150.00   76
  3  ω    -37.00 -11.00   1.00   15.50    --  -36.59 -19.00 120.00   26
  4  ω   -107.00 -63.00   1.00   15.50    --  -36.59 -19.00 120.00   44
  5  ω    112.00 148.00   1.00   62.00    --  104.89 111.00-150.00   36
  6  ω    104.00 172.00   1.00   62.00    --  104.89 111.00-180.00   68
  7  ω     78.00 106.00   1.00   62.00    --  104.89 -95.00 120.00   28
  8  ω     59.00 123.00   1.00   62.00    --  104.89 -61.00  90.00   64
  9  ω     69.00 173.00   1.00   62.00    --  104.89  15.00 -90.00  104
 10  ω     64.00 146.00   1.00   62.00    --  104.89 178.00-150.00   82
 11  ω    106.00 171.00   1.00   62.00    --  104.89  77.00 -60.00   65
;
_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      0.1081176000
_diffrn_orient_matrix_UB_12      -0.0335679000
_diffrn_orient_matrix_UB_13      0.0088313000
_diffrn_orient_matrix_UB_21      0.0740033000
_diffrn_orient_matrix_UB_22      0.0510688000
_diffrn_orient_matrix_UB_23      0.0227797000
_diffrn_orient_matrix_UB_31      0.0156821000
_diffrn_orient_matrix_UB_32      -0.0091518000
_diffrn_orient_matrix_UB_33      0.0953106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6818
_reflns_number_total             8618
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (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)'
_refine_diff_density_max         3.108
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.164
_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)+(0.0448P)²+193.6506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2006
_refine_special_details          ?
_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. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
 B01G-H01J
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00J) = Uanis(C00W) = Uanis(C00W)
Uanis(C00N) = Uanis(C010) = Uanis(C010)
Uanis(C1) = Uanis(C3) = Uanis(C2)
Uanis(C8) = Uanis(C6) = Uanis(C7)
Uanis(C4AA) = Uanis(C2AA) = Uanis(C8) = Uanis(C7) = Uanis(C6)
Uanis(C01P) = Uanis(C3AA) = Uanis(C4) = Uanis(C5)
Uanis(C01C) = Uanis(C01I)
4. Others
 Fixed Sof: H01D(0.5) H01E(0.5) H01F(0.5) H01G(0.5) H01H(0.5) H01I(0.5)
 H2AA(0.5) H2AB(0.5) H2AC(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C21(H21), C16(H16), C010(H010), C11(H11)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C01B(H01A,H01B,
 H01C), C01C(H01D,H01E,H01F), C19(H19A,H19B,H19C), C01E(H01G,H01H,H01I),
 C01I(H01K,H01L,H01M), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C4AA(H4AA,H4AB,H4AC), C2AA(H2AA,H2AB,H2AC), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Au1 Au 0.17505(6) 0.51360(3) 0.08860(4) 0.03254(19) Uani 1 1 d . . . . .
W002 W 0.14191(9) 0.250000 0.28003(8) 0.0389(3) Uani 1 2 d S T P . .
W1 W 0.36056(6) 0.54458(4) 0.22899(5) 0.0395(2) Uani 1 1 d . . . . .
Au0A Au -0.09093(10) 0.250000 0.25883(8) 0.0512(3) Uani 1 2 d S T P . .
S1 S 0.0801(3) 0.5428(2) 0.2407(3) 0.0439(12) Uani 1 1 d . . . . .
S008 S 0.0439(8) 0.250000 0.4592(5) 0.081(3) Uani 1 2 d S T P . .
Si1 Si 0.2084(6) 0.5968(5) 0.5304(4) 0.085(3) Uani 1 1 d . . . . .
N00A N 0.2994(16) 0.250000 0.2500(14) 0.037(5) Uani 1 2 d S T P . .
Si0A Si 0.3969(17) 0.250000 0.6779(11) 0.125(6) Uani 1 2 d S T P . .
N6 N 0.5497(11) 0.4800(7) 0.1809(9) 0.035(3) Uani 1 1 d . . . . .
C1 C 0.2074(14) 0.5391(10) 0.2171(11) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.4138(11) 0.5856(6) 0.1285(9) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.5193(12) 0.5735(7) 0.1203(10) 0.040(4) Uani 1 1 d . . . . .
N00G N 0.2810(17) 0.250000 0.1589(17) 0.043(6) Uani 1 2 d S T P . .
N5 N 0.4448(11) 0.4728(7) 0.1953(9) 0.037(4) Uani 1 1 d . . . . .
N00I N 0.0987(11) 0.3001(6) 0.0984(9) 0.035(3) Uani 1 1 d . . . . .
C00J C 0.4157(19) 0.250000 0.2829(18) 0.040(4) Uani 1 2 d S T P . .
N2 N 0.6236(12) 0.5585(9) 0.2760(10) 0.052(5) Uani 1 1 d . . . . .
C00L C 0.388(2) 0.250000 0.1486(19) 0.039(6) Uani 1 2 d S T P . .
N00M N 0.0844(12) 0.3096(6) 0.1765(11) 0.040(4) Uani 1 1 d . . . . .
C00N C 0.469(2) 0.250000 0.229(2) 0.050(4) Uani 1 2 d S T P . .
H00N H 0.548469 0.250000 0.241273 0.060 Uiso 1 2 calc R U P . .
O2 O 0.2908(15) 0.6555(9) 0.2858(13) 0.082(6) Uani 1 1 d . . . . .
O1 O 0.3507(16) 0.4814(11) 0.3922(11) 0.097(8) Uani 1 1 d . . . . .
C21 C 0.5200(16) 0.3927(9) 0.1830(13) 0.049(5) Uani 1 1 d . . . . .
H21 H 0.529601 0.355849 0.180720 0.059 Uiso 1 1 calc R U . . .
N1 N 0.5355(12) 0.5631(9) 0.3115(10) 0.056(5) Uani 1 1 d . . . . .
C5 C 0.1635(19) 0.5772(12) 0.4176(15) 0.067(4) Uani 1 1 d . . . . .
C16 C 0.4411(16) 0.6363(8) 0.0276(14) 0.047(5) Uani 1 1 d . . . . .
H16 H 0.429136 0.661485 -0.015942 0.056 Uiso 1 1 calc R U . . .
O00U O 0.2630(16) 0.1588(8) 0.4082(12) 0.083(6) Uani 1 1 d . . . . .
C22 C 0.5936(16) 0.4315(9) 0.1740(13) 0.047(5) Uani 1 1 d . . . . .
C00W C 0.0385(13) 0.3591(8) 0.1718(13) 0.040(4) Uani 1 1 d . . . . .
C00X C 0.0572(15) 0.3427(8) 0.0482(13) 0.042(5) Uani 1 1 d . . . . .
C00Y C 0.054(2) 0.250000 0.3584(15) 0.051(8) Uani 1 2 d S T P . .
C3 C 0.3205(14) 0.6134(10) 0.2663(12) 0.045(3) Uani 1 1 d . . . . .
C010 C 0.0187(14) 0.3792(9) 0.0915(14) 0.050(4) Uani 1 1 d . . . . .
H010 H -0.015057 0.411933 0.071009 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1319(19) 0.5633(12) 0.3436(15) 0.067(4) Uani 1 1 d . . . . .
C14 C 0.2532(15) 0.6503(10) 0.0629(15) 0.054(6) Uani 1 1 d . . . . .
H14A H 0.203776 0.624441 0.076381 0.081 Uiso 1 1 calc R U . . .
H14B H 0.219232 0.662379 0.005138 0.081 Uiso 1 1 calc R U . . .
H14C H 0.263745 0.680232 0.101174 0.081 Uiso 1 1 calc R U . . .
C12 C 0.7210(16) 0.5736(13) 0.3340(14) 0.074(9) Uani 1 1 d . . . . .
C23 C 0.7085(16) 0.4250(9) 0.1623(14) 0.052(5) Uani 1 1 d . . . . .
H23A H 0.704934 0.437358 0.106470 0.077 Uiso 1 1 calc R U . . .
H23B H 0.730032 0.387844 0.168164 0.077 Uiso 1 1 calc R U . . .
H23C H 0.764279 0.445592 0.204872 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3684(15) 0.6246(8) 0.0726(12) 0.042(4) Uani 1 1 d . . . . .
C016 C 0.2188(16) 0.1915(9) 0.3619(14) 0.048(5) Uani 1 1 d . . . . .
C2 C 0.3533(14) 0.5031(9) 0.3325(12) 0.045(3) Uani 1 1 d . . . . .
C17 C 0.5355(15) 0.6039(9) 0.0589(13) 0.046(5) Uani 1 1 d . . . . .
C20 C 0.4270(16) 0.4196(9) 0.1962(12) 0.046(5) Uani 1 1 d . . . . .
C18 C 0.643(2) 0.5999(11) 0.0342(16) 0.067(7) Uani 1 1 d . . . . .
H18A H 0.708930 0.606144 0.083652 0.101 Uiso 1 1 calc R U . . .
H18B H 0.641268 0.626267 -0.008637 0.101 Uiso 1 1 calc R U . . .
H18C H 0.648482 0.564776 0.011971 0.101 Uiso 1 1 calc R U . . .
C01B C 0.0561(18) 0.3426(9) -0.0429(15) 0.055(6) Uani 1 1 d . . . . .
H01A H 0.133310 0.343777 -0.044401 0.082 Uiso 1 1 calc R U . . .
H01B H 0.014899 0.373402 -0.071907 0.082 Uiso 1 1 calc R U . . .
H01C H 0.019287 0.310596 -0.070702 0.082 Uiso 1 1 calc R U . . .
C01C C 0.463(3) 0.250000 0.378(2) 0.071(6) Uani 1 2 d S T P . .
H01D H 0.512275 0.219633 0.397130 0.106 Uiso 0.5 1 calc R U P A -1
H01E H 0.400833 0.247992 0.401754 0.106 Uiso 0.5 1 calc R U P A -1
H01F H 0.505362 0.282376 0.397417 0.106 Uiso 0.5 1 calc R U P A -1
C19 C 0.3227(17) 0.3954(11) 0.2103(14) 0.059(6) Uani 1 1 d . . . . .
H19A H 0.286203 0.421608 0.235481 0.089 Uiso 1 1 calc R U . . .
H19B H 0.345035 0.365130 0.247958 0.089 Uiso 1 1 calc R U . . .
H19C H 0.270194 0.383882 0.156566 0.089 Uiso 1 1 calc R U . . .
C01E C 0.401(3) 0.250000 0.062(2) 0.059(8) Uani 1 2 d S T P . .
H01G H 0.389742 0.285686 0.039225 0.088 Uiso 0.5 1 calc R U P B -1
H01H H 0.344903 0.226493 0.025290 0.088 Uiso 0.5 1 calc R U P B -1
H01I H 0.476282 0.237821 0.066121 0.088 Uiso 0.5 1 calc R U P B -1
B1 B 0.6016(15) 0.5363(10) 0.1870(14) 0.039(5) Uani 1 1 d D . . . .
B01G B 0.165(3) 0.250000 0.086(2) 0.041(7) Uani 1 2 d DS T P . .
C11 C 0.699(2) 0.5905(17) 0.4094(18) 0.109(15) Uani 1 1 d . . . . .
H11 H 0.750562 0.602622 0.460556 0.131 Uiso 1 1 calc R U . . .
C01I C 0.015(2) 0.3857(11) 0.2457(16) 0.071(6) Uani 1 1 d . . . . .
H01K H -0.017625 0.360087 0.274879 0.106 Uiso 1 1 calc R U . . .
H01L H -0.038393 0.414642 0.225153 0.106 Uiso 1 1 calc R U . . .
H01M H 0.084832 0.399507 0.284473 0.106 Uiso 1 1 calc R U . . .
C13 C 0.8321(16) 0.5729(15) 0.3150(16) 0.091(12) Uani 1 1 d . . . . .
H13A H 0.832184 0.543628 0.277367 0.136 Uiso 1 1 calc R U . . .
H13B H 0.894297 0.568728 0.367319 0.136 Uiso 1 1 calc R U . . .
H13C H 0.841016 0.606066 0.288194 0.136 Uiso 1 1 calc R U . . .
C9 C 0.514(2) 0.5979(17) 0.4498(17) 0.109(14) Uani 1 1 d . . . . .
H9A H 0.458890 0.625215 0.425043 0.164 Uiso 1 1 calc R U . . .
H9B H 0.566088 0.610421 0.503189 0.164 Uiso 1 1 calc R U . . .
H9C H 0.476026 0.566211 0.459460 0.164 Uiso 1 1 calc R U . . .
C10 C 0.583(2) 0.5846(14) 0.3877(15) 0.084(10) Uani 1 1 d . . . . .
C7 C 0.340(3) 0.560(2) 0.586(3) 0.152(9) Uani 1 1 d . . . . .
H7A H 0.325862 0.522299 0.580175 0.229 Uiso 1 1 calc R U . . .
H7B H 0.364857 0.569481 0.645795 0.229 Uiso 1 1 calc R U . . .
H7C H 0.398967 0.569479 0.562051 0.229 Uiso 1 1 calc R U . . .
C01P C 0.166(3) 0.250000 0.529(2) 0.067(4) Uani 1 2 d S T P . .
C8 C 0.089(3) 0.581(2) 0.568(2) 0.152(9) Uani 1 1 d . . . . .
H8A H 0.021843 0.599793 0.533287 0.229 Uiso 1 1 calc R U . . .
H8B H 0.106592 0.592805 0.626357 0.229 Uiso 1 1 calc R U . . .
H8C H 0.075387 0.543465 0.564415 0.229 Uiso 1 1 calc R U . . .
C3AA C 0.260(3) 0.250000 0.593(2) 0.067(4) Uani 1 2 d S T P . .
Cl1 Cl 0.1221(3) 0.48810(19) -0.0522(3) 0.0383(9) Uani 1 1 d . . . . .
Cl4 Cl -0.2700(6) 0.250000 0.1628(6) 0.083(3) Uani 1 2 d S T P . .
C4AA C 0.412(3) 0.195(2) 0.751(2) 0.152(9) Uani 1 1 d . . . . .
H4AA H 0.343338 0.191726 0.766627 0.229 Uiso 1 1 calc R U . . .
H4AB H 0.475873 0.201549 0.801575 0.229 Uiso 1 1 calc R U . . .
H4AC H 0.424419 0.162468 0.724472 0.229 Uiso 1 1 calc R U . . .
C2AA C 0.508(5) 0.250000 0.621(4) 0.152(9) Uani 1 2 d S T P . .
H2AA H 0.572033 0.271541 0.652227 0.229 Uiso 0.5 1 calc R U P C -1
H2AB H 0.474825 0.264512 0.564447 0.229 Uiso 0.5 1 calc R U P C -1
H2AC H 0.532905 0.213947 0.616894 0.229 Uiso 0.5 1 calc R U P C -1
C6 C 0.246(3) 0.670(2) 0.543(3) 0.152(9) Uani 1 1 d . . . . .
H6A H 0.266730 0.682304 0.494906 0.229 Uiso 1 1 calc R U . . .
H6B H 0.309771 0.675363 0.594496 0.229 Uiso 1 1 calc R U . . .
H6C H 0.181537 0.690254 0.547056 0.229 Uiso 1 1 calc R U . . .
H1 H 0.679(10) 0.535(8) 0.163(11) 0.04(5) Uiso 1 1 d D . . . .
H01J H 0.181(18) 0.250000 0.022(7) 0.02(6) Uiso 1 2 d DS . P . .


_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
Au1 W1 2.7950(10) . ?
Au1 C1 2.126(17) . ?
Au1 Cl1 2.294(4) . ?
W002 Au0A 2.7764(16) . ?
W002 N00A 2.15(2) . ?
W002 N00M 2.205(16) . ?
W002 N00M 2.205(16) 4_565 ?
W002 C00Y 1.93(3) . ?
W002 C016 2.01(2) 4_565 ?
W002 C016 2.01(2) . ?
W1 C1 1.838(16) . ?
W1 N3 2.218(15) . ?
W1 N5 2.227(17) . ?
W1 N1 2.200(15) . ?
W1 C3 1.94(2) . ?
W1 C2 2.02(2) . ?
Au0A C00Y 2.00(2) . ?
Au0A Cl4 2.269(8) . ?
S1 C1 1.736(15) . ?
S1 C4 1.69(2) . ?
S008 C00Y 1.71(3) . ?
S008 C01P 1.58(3) . ?
Si1 C5 1.83(2) . ?
Si1 C7 1.84(4) . ?
Si1 C8 1.81(4) . ?
Si1 C6 1.88(5) . ?
N00A N00G 1.45(3) . ?
N00A C00J 1.36(3) . ?
Si0A C3AA 1.82(4) . ?
Si0A C4AA 1.80(5) 4_565 ?
Si0A C4AA 1.80(5) . ?
Si0A C2AA 1.89(6) . ?
N6 N5 1.398(18) . ?
N6 C22 1.34(3) . ?
N6 B1 1.53(3) . ?
N3 N4 1.383(19) . ?
N3 C15 1.34(3) . ?
N4 C17 1.33(3) . ?
N4 B1 1.55(3) . ?
N00G C00L 1.38(3) . ?
N00G B01G 1.55(4) . ?
N5 C20 1.34(3) . ?
N00I N00M 1.38(2) . ?
N00I C00X 1.35(2) . ?
N00I B01G 1.54(2) . ?
C00J C00N 1.26(4) . ?
C00J C01C 1.49(4) . ?
N2 N1 1.39(2) . ?
N2 C12 1.33(2) . ?
N2 B1 1.51(3) . ?
C00L C00N 1.39(4) . ?
C00L C01E 1.49(4) . ?
N00M C00W 1.35(2) . ?
C00N H00N 0.9300 . ?
O2 C3 1.19(3) . ?
O1 C2 1.13(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.36(3) . ?
C21 C20 1.40(3) . ?
N1 C10 1.32(3) . ?
C5 C4 1.21(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.36(3) . ?
C16 C17 1.37(3) . ?
O00U C016 1.13(3) . ?
C22 C23 1.50(2) . ?
C00W C010 1.36(3) . ?
C00W C01I 1.50(3) . ?
C00X C010 1.33(3) . ?
C00X C01B 1.50(3) . ?
C010 H010 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.52(2) . ?
C12 C11 1.42(3) . ?
C12 C13 1.50(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 C18 1.51(3) . ?
C20 C19 1.51(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C01B H01A 0.9600 . ?
C01B H01B 0.9600 . ?
C01B H01C 0.9600 . ?
C01C H01D 0.9600 . ?
C01C H01E 0.9600 . ?
C01C H01F 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C01E H01G 0.9600 . ?
C01E H01H 0.9600 . ?
C01E H01I 0.9600 . ?
B1 H1 1.15(2) . ?
B01G H01J 1.15(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.37(3) . ?
C01I H01K 0.9600 . ?
C01I H01L 0.9600 . ?
C01I H01M 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.56(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C01P C3AA 1.30(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 Au1 W1 41.1(4) . . ?
C1 Au1 Cl1 174.5(5) . . ?
Cl1 Au1 W1 144.06(11) . . ?
N00A W002 Au0A 160.5(5) . . ?
N00A W002 N00M 84.9(5) . 4_565 ?
N00A W002 N00M 84.9(5) . . ?
N00M W002 Au0A 80.7(4) 4_565 . ?
N00M W002 Au0A 80.7(4) . . ?
N00M W002 N00M 84.8(9) 4_565 . ?
C00Y W002 Au0A 46.2(7) . . ?
C00Y W002 N00A 153.3(9) . . ?
C00Y W002 N00M 114.1(6) . 4_565 ?
C00Y W002 N00M 114.1(6) . . ?
C00Y W002 C016 78.1(7) . 4_565 ?
C00Y W002 C016 78.1(7) . . ?
C016 W002 Au0A 109.4(5) . . ?
C016 W002 Au0A 109.4(5) 4_565 . ?
C016 W002 N00A 83.6(7) 4_565 . ?
C016 W002 N00A 83.6(7) . . ?
C016 W002 N00M 89.8(8) . 4_565 ?
C016 W002 N00M 89.8(8) 4_565 . ?
C016 W002 N00M 167.7(7) 4_565 4_565 ?
C016 W002 N00M 167.7(7) . . ?
C016 W002 C016 93.2(12) 4_565 . ?
C1 W1 Au1 49.5(5) . . ?
C1 W1 N3 119.5(7) . . ?
C1 W1 N5 117.2(8) . . ?
C1 W1 N1 148.3(7) . . ?
C1 W1 C3 75.1(9) . . ?
C1 W1 C2 74.5(8) . . ?
N3 W1 Au1 82.3(3) . . ?
N3 W1 N5 85.0(5) . . ?
N5 W1 Au1 83.9(3) . . ?
N1 W1 Au1 162.2(4) . . ?
N1 W1 N3 84.3(6) . . ?
N1 W1 N5 83.2(6) . . ?
C3 W1 Au1 106.5(5) . . ?
C3 W1 N3 89.7(7) . . ?
C3 W1 N5 167.6(6) . . ?
C3 W1 N1 85.2(8) . . ?
C3 W1 C2 95.8(8) . . ?
C2 W1 Au1 108.3(6) . . ?
C2 W1 N3 166.0(6) . . ?
C2 W1 N5 87.0(7) . . ?
C2 W1 N1 83.3(7) . . ?
C00Y Au0A W002 44.2(8) . . ?
C00Y Au0A Cl4 170.4(9) . . ?
Cl4 Au0A W002 145.4(3) . . ?
C4 S1 C1 99.4(10) . . ?
C01P S008 C00Y 111.1(16) . . ?
C5 Si1 C7 108.0(16) . . ?
C5 Si1 C6 111.0(17) . . ?
C7 Si1 C6 106(2) . . ?
C8 Si1 C5 106.1(16) . . ?
C8 Si1 C7 114(2) . . ?
C8 Si1 C6 111(2) . . ?
N00G N00A W002 112.7(13) . . ?
C00J N00A W002 145(2) . . ?
C00J N00A N00G 102(2) . . ?
C3AA Si0A C2AA 105(2) . . ?
C4AA Si0A C3AA 113.1(17) 4_565 . ?
C4AA Si0A C3AA 113.1(17) . . ?
C4AA Si0A C4AA 99(3) 4_565 . ?
C4AA Si0A C2AA 113.5(19) . . ?
C4AA Si0A C2AA 113.5(19) 4_565 . ?
N5 N6 B1 119.7(14) . . ?
C22 N6 N5 108.5(16) . . ?
C22 N6 B1 131.2(14) . . ?
W1 C1 Au1 89.4(6) . . ?
S1 C1 Au1 110.1(9) . . ?
S1 C1 W1 160.5(12) . . ?
N4 N3 W1 119.0(11) . . ?
C15 N3 W1 134.0(12) . . ?
C15 N3 N4 106.8(15) . . ?
N3 N4 B1 118.9(15) . . ?
C17 N4 N3 109.0(15) . . ?
C17 N4 B1 131.4(15) . . ?
N00A N00G B01G 127(2) . . ?
C00L N00G N00A 107(2) . . ?
C00L N00G B01G 126(3) . . ?
N6 N5 W1 118.0(12) . . ?
C20 N5 W1 134.5(12) . . ?
C20 N5 N6 106.9(16) . . ?
N00M N00I B01G 119.5(17) . . ?
C00X N00I N00M 107.7(16) . . ?
C00X N00I B01G 132.5(19) . . ?
N00A C00J C01C 115(3) . . ?
C00N C00J N00A 116(3) . . ?
C00N C00J C01C 129(3) . . ?
N1 N2 B1 121.1(14) . . ?
C12 N2 N1 108.7(15) . . ?
C12 N2 B1 130.1(15) . . ?
N00G C00L C00N 108(3) . . ?
N00G C00L C01E 121(3) . . ?
C00N C00L C01E 131(2) . . ?
N00I N00M W002 120.3(11) . . ?
C00W N00M W002 133.4(14) . . ?
C00W N00M N00I 106.3(15) . . ?
C00J C00N C00L 107(2) . . ?
C00J C00N H00N 126.5 . . ?
C00L C00N H00N 126.5 . . ?
C22 C21 H21 126.8 . . ?
C22 C21 C20 106(2) . . ?
C20 C21 H21 126.8 . . ?
N2 N1 W1 117.6(11) . . ?
C10 N1 W1 136.4(15) . . ?
C10 N1 N2 105.4(17) . . ?
C4 C5 Si1 178(3) . . ?
C15 C16 H16 126.5 . . ?
C15 C16 C17 107.1(19) . . ?
C17 C16 H16 126.5 . . ?
N6 C22 C21 109.2(16) . . ?
N6 C22 C23 122.0(19) . . ?
C21 C22 C23 129(2) . . ?
N00M C00W C010 109.5(18) . . ?
N00M C00W C01I 123.1(19) . . ?
C010 C00W C01I 127(2) . . ?
N00I C00X C01B 119.8(19) . . ?
C010 C00X N00I 109.8(19) . . ?
C010 C00X C01B 130.4(19) . . ?
W002 C00Y Au0A 89.6(10) . . ?
S008 C00Y W002 151.9(16) . . ?
S008 C00Y Au0A 118.5(16) . . ?
O2 C3 W1 176.7(18) . . ?
C00W C010 H010 126.7 . . ?
C00X C010 C00W 106.6(19) . . ?
C00X C010 H010 126.7 . . ?
C5 C4 S1 177(2) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N2 C12 C11 109.6(18) . . ?
N2 C12 C13 121.5(18) . . ?
C11 C12 C13 129(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C15 C16 109.2(17) . . ?
N3 C15 C14 123.4(18) . . ?
C16 C15 C14 127(2) . . ?
O00U C016 W002 179(2) . . ?
O1 C2 W1 178(2) . . ?
N4 C17 C16 107.9(16) . . ?
N4 C17 C18 121.7(18) . . ?
C16 C17 C18 130(2) . . ?
N5 C20 C21 109.1(18) . . ?
N5 C20 C19 123.2(19) . . ?
C21 C20 C19 128(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C00X C01B H01A 109.5 . . ?
C00X C01B H01B 109.5 . . ?
C00X C01B H01C 109.5 . . ?
H01A C01B H01B 109.5 . . ?
H01A C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
C00J C01C H01D 109.5 . . ?
C00J C01C H01E 109.5 . . ?
C00J C01C H01F 109.5 . . ?
H01D C01C H01E 109.5 . . ?
H01D C01C H01F 109.5 . . ?
H01E C01C H01F 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C00L C01E H01G 109.5 . . ?
C00L C01E H01H 109.5 . . ?
C00L C01E H01I 109.5 . . ?
H01G C01E H01H 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
N6 B1 N4 109.8(14) . . ?
N6 B1 H1 109(10) . . ?
N4 B1 H1 101(9) . . ?
N2 B1 N6 110.0(17) . . ?
N2 B1 N4 110.2(17) . . ?
N2 B1 H1 116(9) . . ?
N00G B01G H01J 109(10) . . ?
N00I B01G N00G 107.3(16) . . ?
N00I B01G N00G 107.3(16) 4_565 . ?
N00I B01G N00I 109(2) 4_565 . ?
N00I B01G H01J 112(5) . . ?
N00I B01G H01J 112(5) 4_565 . ?
C12 C11 H11 128.8 . . ?
C10 C11 C12 102(2) . . ?
C10 C11 H11 128.8 . . ?
C00W C01I H01K 109.5 . . ?
C00W C01I H01L 109.5 . . ?
C00W C01I H01M 109.5 . . ?
H01K C01I H01L 109.5 . . ?
H01K C01I H01M 109.5 . . ?
H01L C01I H01M 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N1 C10 C11 114(2) . . ?
N1 C10 C9 123(2) . . ?
C11 C10 C9 123(2) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3AA C01P S008 173(3) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01P C3AA Si0A 177(3) . . ?
Si0A C4AA H4AA 109.5 . . ?
Si0A C4AA H4AB 109.5 . . ?
Si0A C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
Si0A C2AA H2AA 109.5 . . ?
Si0A C2AA H2AB 109.5 . . ?
Si0A C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
Au1 W1 C1 S1 -176(5) . . . . ?
W002 N00A N00G C00L 180.000(2) . . . . ?
W002 N00A N00G B01G 0.000(3) . . . . ?
W002 N00A C00J C00N 180.000(4) . . . . ?
W002 N00A C00J C01C 0.000(8) . . . . ?
W002 N00M C00W C010 179.7(12) . . . . ?
W002 N00M C00W C01I 0(3) . . . . ?
W1 N3 N4 C17 -177.6(13) . . . . ?
W1 N3 N4 B1 -6(2) . . . . ?
W1 N3 C15 C16 177.0(13) . . . . ?
W1 N3 C15 C14 -3(3) . . . . ?
W1 N5 C20 C21 -169.2(13) . . . . ?
W1 N5 C20 C19 10(3) . . . . ?
W1 N1 C10 C11 -176(3) . . . . ?
W1 N1 C10 C9 8(6) . . . . ?
N00A N00G C00L C00N 0.000(3) . . . . ?
N00A N00G C00L C01E 180.000(2) . . . . ?
N00A N00G B01G N00I -58.3(15) . . . 4_565 ?
N00A N00G B01G N00I 58.3(15) . . . . ?
N00A C00J C00N C00L 0.000(4) . . . . ?
N6 N5 C20 C21 0(2) . . . . ?
N6 N5 C20 C19 179.8(17) . . . . ?
N3 W1 C1 Au1 46.8(11) . . . . ?
N3 W1 C1 S1 -129(4) . . . . ?
N3 N4 C17 C16 1(2) . . . . ?
N3 N4 C17 C18 -180(2) . . . . ?
N3 N4 B1 N6 65(2) . . . . ?
N3 N4 B1 N2 -56(2) . . . . ?
N4 N3 C15 C16 2(2) . . . . ?
N4 N3 C15 C14 -178.6(18) . . . . ?
N00G N00A C00J C00N 0.000(4) . . . . ?
N00G N00A C00J C01C 180.000(4) . . . . ?
N00G C00L C00N C00J 0.000(4) . . . . ?
N5 W1 C1 Au1 -53.4(10) . . . . ?
N5 W1 C1 S1 131(4) . . . . ?
N5 N6 C22 C21 0(2) . . . . ?
N5 N6 C22 C23 -177.1(17) . . . . ?
N5 N6 B1 N4 -60.6(19) . . . . ?
N5 N6 B1 N2 60.7(19) . . . . ?
N00I N00M C00W C010 3.1(19) . . . . ?
N00I N00M C00W C01I -177.0(17) . . . . ?
N00I C00X C010 C00W 1(2) . . . . ?
C00J N00A N00G C00L 0.000(3) . . . . ?
C00J N00A N00G B01G 180.000(3) . . . . ?
N2 N1 C10 C11 -5(4) . . . . ?
N2 N1 C10 C9 179(3) . . . . ?
N2 C12 C11 C10 -1(4) . . . . ?
C00L N00G B01G N00I -121.7(15) . . . . ?
C00L N00G B01G N00I 121.7(15) . . . 4_565 ?
N00M N00I C00X C010 1(2) . . . . ?
N00M N00I C00X C01B -177.1(16) . . . . ?
N00M N00I B01G N00G -52(2) . . . . ?
N00M N00I B01G N00I 63(3) . . . 4_565 ?
N00M C00W C010 C00X -3(2) . . . . ?
N1 W1 C1 Au1 -178.8(13) . . . . ?
N1 W1 C1 S1 5(6) . . . . ?
N1 N2 C12 C11 -2(4) . . . . ?
N1 N2 C12 C13 180(3) . . . . ?
N1 N2 B1 N6 -57(3) . . . . ?
N1 N2 B1 N4 64(3) . . . . ?
C22 N6 N5 W1 171.1(12) . . . . ?
C22 N6 N5 C20 -0.5(19) . . . . ?
C22 N6 B1 N4 129.2(19) . . . . ?
C22 N6 B1 N2 -109(2) . . . . ?
C22 C21 C20 N5 0(2) . . . . ?
C22 C21 C20 C19 -180(2) . . . . ?
C00X N00I N00M W002 -179.6(11) . . . . ?
C00X N00I N00M C00W -2.4(18) . . . . ?
C00X N00I B01G N00G 120(2) . . . . ?
C00X N00I B01G N00I -124(2) . . . 4_565 ?
C3 W1 C1 Au1 127.8(10) . . . . ?
C3 W1 C1 S1 -48(4) . . . . ?
C4 S1 C1 Au1 179.9(13) . . . . ?
C4 S1 C1 W1 -4(5) . . . . ?
C12 N2 N1 W1 177(2) . . . . ?
C12 N2 N1 C10 4(3) . . . . ?
C12 N2 B1 N6 119(3) . . . . ?
C12 N2 B1 N4 -120(3) . . . . ?
C12 C11 C10 N1 4(5) . . . . ?
C12 C11 C10 C9 180(4) . . . . ?
C15 N3 N4 C17 -1(2) . . . . ?
C15 N3 N4 B1 170.0(16) . . . . ?
C15 C16 C17 N4 0(3) . . . . ?
C15 C16 C17 C18 -179(2) . . . . ?
C2 W1 C1 Au1 -131.7(10) . . . . ?
C2 W1 C1 S1 52(4) . . . . ?
C17 N4 B1 N6 -125(2) . . . . ?
C17 N4 B1 N2 113(2) . . . . ?
C17 C16 C15 N3 -1(2) . . . . ?
C17 C16 C15 C14 179(2) . . . . ?
C20 C21 C22 N6 0(2) . . . . ?
C20 C21 C22 C23 177(2) . . . . ?
C01B C00X C010 C00W 178.7(18) . . . . ?
C01C C00J C00N C00L 180.000(5) . . . . ?
C01E C00L C00N C00J 180.000(3) . . . . ?
B1 N6 N5 W1 -1.1(19) . . . . ?
B1 N6 N5 C20 -172.7(16) . . . . ?
B1 N6 C22 C21 171.4(18) . . . . ?
B1 N6 C22 C23 -6(3) . . . . ?
B1 N4 C17 C16 -169.4(19) . . . . ?
B1 N4 C17 C18 10(4) . . . . ?
B1 N2 N1 W1 -6(3) . . . . ?
B1 N2 N1 C10 -179(2) . . . . ?
B1 N2 C12 C11 -178(3) . . . . ?
B1 N2 C12 C13 3(5) . . . . ?
B01G N00G C00L C00N 180.000(3) . . . . ?
B01G N00G C00L C01E 0.000(3) . . . . ?
B01G N00I N00M W002 -5(2) . . . . ?
B01G N00I N00M C00W 171.7(16) . . . . ?
B01G N00I C00X C010 -172(2) . . . . ?
B01G N00I C00X C01B 10(3) . . . . ?
C01I C00W C010 C00X 177.5(19) . . . . ?
C13 C12 C11 C10 177(4) . . . . ?
C01P S008 C00Y W002 0.000(7) . . . . ?
C01P S008 C00Y Au0A 180.000(2) . . . . ?


_ins_header                      
;
TITL CO_WSTMS_AuCl_scale_abs corr in P2(1)/m 
REM P2(1)/m (#11 in standard setting)
CELL 1.54184  12.318106  24.947157  16.506084  90.0000 108.5919  90.0000
ZERR    7.00   0.000405   0.001272   0.000601   0.0000   0.0037   0.0000
LATT  1
SYMM -x, y+1/2,-z 
SFAC C H B N O Si S Cl W Au
UNIT 161.00 217.00 7.00 42.00 14.00 7.00 7.00 7.00 7.00 7.00
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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.340
_oxdiff_exptl_absorpt_empirical_full_min 0.694

####################################################################### 
# 
# 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_co5_co_wteph_scale
_database_code_depnum_ccdc_archive 'CCDC 2033039'
loop_
_audit_author_name
_audit_author_address
'Chee Sheng Onn'
;Australian National University
Australia
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Thesis - Compound A.8 - CO5'
_chemical_name_systematic        CO5
_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_melting_point          ?
_chemical_oxdiff_formula         'C26 H27 B1 N6 O2 Te1 W1'
_chemical_oxdiff_usercomment     'DCM hexane, orange'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   20.5319(5)
_cell_length_b                   14.2779(2)
_cell_length_c                   21.6073(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.804(3)
_cell_angle_gamma                90
_cell_volume                     5602.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39264
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5650
_cell_measurement_theta_min      3.9270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
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

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.078
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10540
_reflns_number_total             11248
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.632
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.110
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_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 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_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_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) . . . . ?


_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
