# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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. 
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data_jw130_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1894241'
loop_
_audit_author_name
_audit_author_address
'James F. Britten'
;McMaster University
Canada
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H150 Ag4 F12 N6 O18 S4 Te6, 4(C H2 Cl2)'
_chemical_formula_sum            'C116 H158 Ag4 Cl8 F12 N6 O18 S4 Te6'
_chemical_formula_weight         3761.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6097(6)
_cell_length_b                   16.7724(8)
_cell_length_c                   17.9715(9)
_cell_angle_alpha                88.457(2)
_cell_angle_beta                 88.965(2)
_cell_angle_gamma                87.865(2)
_cell_volume                     3796.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.270
_cell_measurement_theta_min      2.257
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0590 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.8594. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11919
_reflns_number_total             15445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         2.739
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.155
_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     805
_refine_ls_number_reflns         15445
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.066
_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)+(0.0533P)²+18.0291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1170
_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. Rigid body (RIGU) restrains
 Te2, Te1, Te3, Ag04, Ag05
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C24(H24), C8(H8), C10(H10), C44(H44), C46(H46), C28(H28), C2(H2),
 C38(H38), C26(H26), C42(H42), C20(H20)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C48(H48A,H48B,
 H48C), C22(H22A,H22B,H22C), C40(H40A,H40B,H40C), C52(H52A,H52B,H52C), C34(H34A,
 H34B,H34C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C54(H54A,H54B,H54C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C49(H49A,H49B,H49C), C18(H18A,H18B,
 H18C), C50(H50A,H50B,H50C), C31(H31A,H31B,H31C), C53(H53A,H53B,H53C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Te2 Te 0.60026(3) 0.61650(2) 0.33185(2) 0.01502(9) Uani 1 1 d . U . . .
Te1 Te 0.60590(3) 0.72608(2) 0.53552(2) 0.01522(9) Uani 1 1 d . U . . .
Te3 Te 0.51187(3) 0.39084(2) 0.28761(2) 0.01586(9) Uani 1 1 d . U . . .
Ag04 Ag 0.48755(4) 0.41995(2) 0.43652(2) 0.02217(11) Uani 1 1 d . U . . .
Ag05 Ag 0.61321(4) 0.69510(3) 0.19904(2) 0.02498(11) Uani 1 1 d . U . . .
S006 S 0.69461(11) 0.42402(9) 0.55308(9) 0.0232(3) Uani 1 1 d . . . . .
S007 S 0.76523(14) 0.83827(10) 0.14425(9) 0.0315(4) Uani 1 1 d . . . . .
O1 O 0.5300(3) 0.7314(2) 0.3638(2) 0.0173(8) Uani 1 1 d . . . . .
O3 O 0.3214(3) 0.2852(2) 0.3527(2) 0.0178(8) Uani 1 1 d . . . . .
F3 F 0.8516(3) 0.4892(2) 0.4780(2) 0.0400(10) Uani 1 1 d . . . . .
F1 F 0.7909(3) 0.5590(2) 0.5694(2) 0.0419(10) Uani 1 1 d . . . . .
O2 O 0.6631(3) 0.4465(2) 0.2566(2) 0.0189(8) Uani 1 1 d . . . . .
F6 F 0.6990(4) 0.8428(3) 0.0072(2) 0.0501(11) Uani 1 1 d . . . . .
F2 F 0.8904(3) 0.4527(3) 0.5897(2) 0.0442(10) Uani 1 1 d . . . . .
O7 O 0.6571(4) 0.8216(3) 0.1678(3) 0.0384(12) Uani 1 1 d . . . . .
O5 O 0.6192(3) 0.4746(2) 0.5087(2) 0.0256(9) Uani 1 1 d . . . . .
F4 F 0.8332(4) 0.9150(3) 0.0251(3) 0.0679(15) Uani 1 1 d . . . . .
O6 O 0.7266(4) 0.3511(2) 0.5179(3) 0.0369(11) Uani 1 1 d . . . . .
O4 O 0.6672(4) 0.4205(3) 0.6305(3) 0.0397(12) Uani 1 1 d . . . . .
F5 F 0.6786(4) 0.9555(2) 0.0637(3) 0.0561(13) Uani 1 1 d . . . . .
N1 N 0.5042(3) 0.7475(3) 0.4359(2) 0.0151(9) Uani 1 1 d . . . . .
O8 O 0.8168(4) 0.8946(3) 0.1884(3) 0.0453(13) Uani 1 1 d . . . . .
N2 N 0.6984(4) 0.5116(3) 0.2915(3) 0.0173(10) Uani 1 1 d . . . . .
C6 C 0.3627(4) 0.7998(3) 0.6948(3) 0.0172(11) Uani 1 1 d . . . . .
H6 H 0.3088 0.7745 0.6711 0.021 Uiso 1 1 calc R . . . .
N3 N 0.3485(4) 0.3477(3) 0.3068(3) 0.0174(10) Uani 1 1 d . . . . .
O9 O 0.8270(5) 0.7682(3) 0.1249(3) 0.0562(15) Uani 1 1 d . . . . .
C45 C 0.5910(4) 0.5806(3) 0.0815(3) 0.0180(11) Uani 1 1 d . . . . .
C24 C 0.8637(4) 0.7190(3) 0.4438(3) 0.0169(11) Uani 1 1 d . . . . .
H24 H 0.8961 0.6701 0.4572 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4294(5) 0.8620(3) 0.8018(3) 0.0228(12) Uani 1 1 d . . . . .
H8 H 0.4198 0.8781 0.8507 0.027 Uiso 1 1 calc R . . . .
C1 C 0.4701(4) 0.7903(3) 0.5780(3) 0.0173(11) Uani 1 1 d . . . . .
C5 C 0.4581(4) 0.8132(3) 0.6560(3) 0.0164(11) Uani 1 1 d . . . . .
C10 C 0.5397(5) 0.8517(3) 0.6921(3) 0.0191(12) Uani 1 1 d . . . . .
H10 H 0.6036 0.8603 0.6671 0.023 Uiso 1 1 calc R . . . .
C37 C 0.4169(4) 0.4678(3) 0.2188(3) 0.0173(11) Uani 1 1 d . . . . .
C7 C 0.3467(4) 0.8235(3) 0.7678(3) 0.0195(12) Uani 1 1 d . . . . .
C44 C 0.5322(4) 0.6539(3) 0.0777(3) 0.0187(12) Uani 1 1 d . . . . .
H44 H 0.5571 0.6945 0.0465 0.022 Uiso 1 1 calc R . . . .
C23 C 0.7878(4) 0.7225(3) 0.3880(3) 0.0183(11) Uani 1 1 d . . . . .
C43 C 0.4373(5) 0.6686(3) 0.1189(3) 0.0188(12) Uani 1 1 d . . . . .
C46 C 0.5511(5) 0.5202(3) 0.1285(3) 0.0184(12) Uani 1 1 d . . . . .
H46 H 0.5872 0.4709 0.1311 0.022 Uiso 1 1 calc R . . . .
C9 C 0.5253(5) 0.8770(3) 0.7653(3) 0.0204(12) Uani 1 1 d . . . . .
C3 C 0.4149(4) 0.7872(3) 0.4486(3) 0.0175(11) Uani 1 1 d . . . . .
C21 C 0.8003(4) 0.5159(3) 0.3019(3) 0.0180(11) Uani 1 1 d . . . . .
C28 C 0.7391(4) 0.7962(3) 0.3673(3) 0.0169(11) Uani 1 1 d . . . . .
H28 H 0.6911 0.7991 0.3285 0.020 Uiso 1 1 calc R . . . .
C27 C 0.7625(4) 0.8651(3) 0.4047(3) 0.0188(12) Uani 1 1 d . . . . .
C4 C 0.3391(4) 0.8112(3) 0.3875(3) 0.0221(12) Uani 1 1 d . . . . .
H4A H 0.3761 0.8399 0.3488 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.2825 0.8446 0.4072 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.3103 0.7642 0.3675 0.033 Uiso 1 1 calc GR . . . .
C39 C 0.2753(4) 0.3831(3) 0.2653(3) 0.0184(11) Uani 1 1 d . . . . .
C2 C 0.3973(4) 0.8085(3) 0.5249(3) 0.0180(11) Uani 1 1 d . . . . .
H2 H 0.3343 0.8355 0.5383 0.022 Uiso 1 1 calc R . . . .
C29 C 0.9756(5) 0.7873(4) 0.5416(3) 0.0241(13) Uani 1 1 d . . . . .
C19 C 0.7605(4) 0.6478(3) 0.3521(3) 0.0182(11) Uani 1 1 d . . . . .
C41 C 0.4589(4) 0.5321(3) 0.1715(3) 0.0186(11) Uani 1 1 d . . . . .
C38 C 0.3140(4) 0.4478(3) 0.2196(3) 0.0189(12) Uani 1 1 d . . . . .
H38 H 0.2666 0.4771 0.1896 0.023 Uiso 1 1 calc R . . . .
C25 C 0.8919(4) 0.7883(3) 0.4802(3) 0.0200(12) Uani 1 1 d . . . . .
C51 C 0.6942(5) 0.5648(3) 0.0371(3) 0.0223(12) Uani 1 1 d . . . . .
C30 C 0.9245(5) 0.8228(4) 0.6125(3) 0.0297(14) Uani 1 1 d . . . . .
H30A H 0.8969 0.8758 0.6015 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.9770 0.8246 0.6504 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.8678 0.7900 0.6298 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.2134(5) 0.8707(4) 0.8670(4) 0.0345(16) Uani 1 1 d . . . . .
H12A H 0.2653 0.8707 0.9054 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.1450 0.8608 0.8888 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.2112 0.9217 0.8413 0.052 Uiso 1 1 calc GR . . . .
C47 C 0.3701(5) 0.7468(3) 0.1112(3) 0.0218(12) Uani 1 1 d . . . . .
C48 C 0.4196(5) 0.8076(3) 0.0571(4) 0.0275(14) Uani 1 1 d . . . . .
H48A H 0.4880 0.8210 0.0745 0.041 Uiso 1 1 calc GR . . . .
H48B H 0.3744 0.8549 0.0540 0.041 Uiso 1 1 calc GR . . . .
H48C H 0.4273 0.7850 0.0087 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.7033(5) 0.9461(3) 0.3899(4) 0.0257(13) Uani 1 1 d . . . . .
C22 C 0.8786(5) 0.4506(4) 0.2803(4) 0.0266(14) Uani 1 1 d . . . . .
H22A H 0.8601 0.4016 0.3053 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.9486 0.4643 0.2945 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.8773 0.4441 0.2275 0.040 Uiso 1 1 calc GR . . . .
C40 C 0.1626(5) 0.3576(4) 0.2650(4) 0.0278(14) Uani 1 1 d . . . . .
H40A H 0.1604 0.3049 0.2458 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.1213 0.3941 0.2341 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.1340 0.3576 0.3148 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.8393(4) 0.8597(3) 0.4597(3) 0.0200(12) Uani 1 1 d . . . . .
H26 H 0.8560 0.9059 0.4838 0.024 Uiso 1 1 calc R . . . .
C42 C 0.4028(5) 0.6062(3) 0.1672(3) 0.0187(12) Uani 1 1 d . . . . .
H42 H 0.3421 0.6144 0.1965 0.022 Uiso 1 1 calc R . . . .
C20 C 0.8320(4) 0.5899(3) 0.3336(3) 0.0190(12) Uani 1 1 d . . . . .
H20 H 0.9036 0.5974 0.3412 0.023 Uiso 1 1 calc R . . . .
C52 C 0.7862(5) 0.5636(4) 0.0928(4) 0.0303(14) Uani 1 1 d . . . . .
H52A H 0.7874 0.6142 0.1165 0.045 Uiso 1 1 calc GR . . . .
H52B H 0.8523 0.5538 0.0667 0.045 Uiso 1 1 calc GR . . . .
H52C H 0.7761 0.5221 0.1298 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.2437(5) 0.8048(4) 0.8115(3) 0.0229(12) Uani 1 1 d . . . . .
C15 C 0.6159(5) 0.9207(4) 0.8018(3) 0.0273(14) Uani 1 1 d . . . . .
C58 C 0.8129(5) 0.4842(4) 0.5474(4) 0.0253(13) Uani 1 1 d . . . . .
C34 C 0.6471(6) 0.9721(4) 0.4629(4) 0.0372(16) Uani 1 1 d . . . . .
H34A H 0.6036 0.9300 0.4816 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.6034 1.0192 0.4533 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.6993 0.9831 0.4991 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.1499(5) 0.7968(5) 0.7597(4) 0.0368(17) Uani 1 1 d . . . . .
H13A H 0.1390 0.8455 0.7311 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.0872 0.7862 0.7888 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.1648 0.7536 0.7267 0.055 Uiso 1 1 calc GR . . . .
C32 C 1.0199(5) 0.7033(4) 0.5591(4) 0.0301(14) Uani 1 1 d . . . . .
H32A H 0.9626 0.6692 0.5725 0.045 Uiso 1 1 calc GR . . . .
H32B H 1.0679 0.7047 0.5999 0.045 Uiso 1 1 calc GR . . . .
H32C H 1.0570 0.6829 0.5161 0.045 Uiso 1 1 calc GR . . . .
C54 C 0.6930(5) 0.4834(4) -0.0003(3) 0.0268(13) Uani 1 1 d . . . . .
H54A H 0.6898 0.4417 0.0372 0.040 Uiso 1 1 calc GR . . . .
H54B H 0.7564 0.4759 -0.0301 0.040 Uiso 1 1 calc GR . . . .
H54C H 0.6321 0.4819 -0.0314 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.7826(5) 1.0091(4) 0.3644(4) 0.0323(15) Uani 1 1 d . . . . .
H35A H 0.8350 1.0140 0.4020 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.7456 1.0596 0.3566 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.8169 0.9931 0.3188 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.6178(5) 0.9411(4) 0.3302(4) 0.0347(16) Uani 1 1 d . . . . .
H36A H 0.6510 0.9278 0.2835 0.052 Uiso 1 1 calc GR . . . .
H36B H 0.5801 0.9917 0.3252 0.052 Uiso 1 1 calc GR . . . .
H36C H 0.5690 0.9008 0.3449 0.052 Uiso 1 1 calc GR . . . .
C49 C 0.2598(5) 0.7268(4) 0.0818(4) 0.0303(14) Uani 1 1 d . . . . .
H49A H 0.2684 0.7018 0.0345 0.045 Uiso 1 1 calc GR . . . .
H49B H 0.2170 0.7750 0.0761 0.045 Uiso 1 1 calc GR . . . .
H49C H 0.2258 0.6910 0.1165 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.6548(6) 0.9882(4) 0.7499(4) 0.0388(17) Uani 1 1 d . . . . .
H18A H 0.6828 0.9660 0.7046 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.7094 1.0159 0.7740 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.5966 1.0248 0.7388 0.058 Uiso 1 1 calc GR . . . .
C50 C 0.3562(6) 0.7841(4) 0.1880(4) 0.0323(15) Uani 1 1 d . . . . .
H50A H 0.3264 0.7460 0.2225 0.048 Uiso 1 1 calc GR . . . .
H50B H 0.3094 0.8305 0.1842 0.048 Uiso 1 1 calc GR . . . .
H50C H 0.4239 0.7993 0.2053 0.048 Uiso 1 1 calc GR . . . .
C31 C 1.0685(5) 0.8392(4) 0.5145(4) 0.0392(17) Uani 1 1 d . . . . .
H31A H 1.0987 0.8182 0.4694 0.059 Uiso 1 1 calc GR . . . .
H31B H 1.1217 0.8386 0.5520 0.059 Uiso 1 1 calc GR . . . .
H31C H 1.0425 0.8931 0.5054 0.059 Uiso 1 1 calc GR . . . .
C53 C 0.7138(5) 0.6302(4) -0.0232(4) 0.0304(14) Uani 1 1 d . . . . .
H53A H 0.6532 0.6361 -0.0547 0.046 Uiso 1 1 calc GR . . . .
H53B H 0.7754 0.6154 -0.0526 0.046 Uiso 1 1 calc GR . . . .
H53C H 0.7251 0.6799 0.0002 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.5805(6) 0.9573(5) 0.8753(4) 0.0410(18) Uani 1 1 d . . . . .
H16A H 0.5244 0.9966 0.8665 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.6394 0.9822 0.8971 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.5553 0.9162 0.9087 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.7065(6) 0.8592(4) 0.8161(4) 0.0390(17) Uani 1 1 d . . . . .
H17A H 0.6818 0.8175 0.8490 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.7644 0.8847 0.8385 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.7300 0.8368 0.7698 0.058 Uiso 1 1 calc GR . . . .
C57 C 0.7446(7) 0.8913(4) 0.0559(4) 0.0440(19) Uani 1 1 d . . . . .
C14 C 0.2636(6) 0.7248(4) 0.8552(4) 0.0343(15) Uani 1 1 d . . . . .
H14A H 0.2781 0.6828 0.8207 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.2017 0.7128 0.8847 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.3232 0.7292 0.8871 0.051 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.92870(15) 0.76395(11) -0.08652(11) 0.0440(4) Uani 1 1 d . . . . .
Cl2 Cl 1.02827(17) 0.61075(13) -0.04058(15) 0.0648(7) Uani 1 1 d . . . . .
C55 C 0.9878(6) 0.7072(5) -0.0127(4) 0.0439(18) Uani 1 1 d . . . . .
H55A H 1.0488 0.7344 0.0046 0.053 Uiso 1 1 calc R . . . .
H55B H 0.9373 0.7030 0.0285 0.053 Uiso 1 1 calc R . . . .
Cl4 Cl 1.02524(19) 0.62939(17) 0.18375(14) 0.0688(7) Uani 1 1 d . . . . .
Cl3 Cl 1.1000(2) 0.7146(2) 0.30930(14) 0.0829(9) Uani 1 1 d . . . . .
C56 C 1.0169(8) 0.7200(6) 0.2318(5) 0.067(3) Uani 1 1 d . . . . .
H56A H 1.0377 0.7634 0.1986 0.080 Uiso 1 1 calc R . . . .
H56B H 0.9442 0.7308 0.2481 0.080 Uiso 1 1 calc R . . . .


_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
Te2 Ag05 2.7008(6) . ?
Te2 O1 2.178(4) . ?
Te2 N2 2.242(5) . ?
Te2 C19 2.147(5) . ?
Te1 Ag04 2.7871(6) 2_666 ?
Te1 O3 2.223(4) 2_666 ?
Te1 N1 2.235(4) . ?
Te1 C1 2.129(5) . ?
Te3 Ag04 2.7430(6) . ?
Te3 O2 2.211(4) . ?
Te3 N3 2.226(4) . ?
Te3 C37 2.117(5) . ?
Ag04 Te1 2.7871(6) 2_666 ?
Ag04 O5 2.404(4) 2_666 ?
Ag04 O5 2.352(4) . ?
Ag05 O7 2.267(4) . ?
Ag05 C44 2.548(5) . ?
S006 O5 1.481(4) . ?
S006 O6 1.433(5) . ?
S006 O4 1.428(5) . ?
S006 C58 1.831(6) . ?
S007 O7 1.455(5) . ?
S007 O8 1.431(5) . ?
S007 O9 1.434(6) . ?
S007 C57 1.816(8) . ?
O1 N1 1.361(6) . ?
O3 Te1 2.223(4) 2_666 ?
O3 N3 1.367(6) . ?
F3 C58 1.334(7) . ?
F1 C58 1.343(7) . ?
O2 N2 1.366(5) . ?
F6 C57 1.360(9) . ?
F2 C58 1.334(7) . ?
O5 Ag04 2.404(4) 2_666 ?
F4 C57 1.308(9) . ?
F5 C57 1.345(9) . ?
N1 C3 1.306(7) . ?
N2 C21 1.307(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.402(8) . ?
C6 C7 1.390(8) . ?
N3 C39 1.312(7) . ?
C45 C44 1.413(8) . ?
C45 C46 1.403(8) . ?
C45 C51 1.532(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.398(8) . ?
C24 C25 1.409(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.404(8) . ?
C8 C9 1.394(8) . ?
C1 C5 1.467(8) . ?
C1 C2 1.357(8) . ?
C5 C10 1.411(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.398(8) . ?
C37 C41 1.464(8) . ?
C37 C38 1.351(8) . ?
C7 C11 1.543(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.412(8) . ?
C23 C28 1.404(8) . ?
C23 C19 1.477(7) . ?
C43 C47 1.540(8) . ?
C43 C42 1.417(8) . ?
C46 H46 0.9300 . ?
C46 C41 1.395(8) . ?
C9 C15 1.547(8) . ?
C3 C4 1.505(8) . ?
C3 C2 1.439(8) . ?
C21 C22 1.501(8) . ?
C21 C20 1.451(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.397(7) . ?
C27 C33 1.545(8) . ?
C27 C26 1.395(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C39 C38 1.439(8) . ?
C39 C40 1.498(8) . ?
C2 H2 0.9300 . ?
C29 C25 1.539(8) . ?
C29 C30 1.542(9) . ?
C29 C32 1.523(9) . ?
C29 C31 1.549(9) . ?
C19 C20 1.345(8) . ?
C41 C42 1.408(8) . ?
C38 H38 0.9300 . ?
C25 C26 1.391(8) . ?
C51 C52 1.544(8) . ?
C51 C54 1.539(8) . ?
C51 C53 1.545(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.542(8) . ?
C47 C48 1.533(8) . ?
C47 C49 1.549(8) . ?
C47 C50 1.535(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C33 C34 1.545(9) . ?
C33 C35 1.537(8) . ?
C33 C36 1.541(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
C20 H20 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C11 C13 1.530(9) . ?
C11 C14 1.551(9) . ?
C15 C18 1.536(10) . ?
C15 C16 1.524(9) . ?
C15 C17 1.531(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Cl1 C55 1.772(8) . ?
Cl2 C55 1.761(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
Cl4 C56 1.766(11) . ?
Cl3 C56 1.756(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?

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
O1 Te2 Ag05 80.91(10) . . ?
O1 Te2 N2 169.25(15) . . ?
N2 Te2 Ag05 92.88(12) . . ?
C19 Te2 Ag05 88.53(15) . . ?
C19 Te2 O1 94.89(18) . . ?
C19 Te2 N2 76.08(19) . . ?
O3 Te1 Ag04 88.65(9) 2_666 2_666 ?
O3 Te1 N1 168.36(15) 2_666 . ?
N1 Te1 Ag04 90.17(11) . 2_666 ?
C1 Te1 Ag04 91.88(14) . 2_666 ?
C1 Te1 O3 92.27(18) . 2_666 ?
C1 Te1 N1 76.19(19) . . ?
O2 Te3 Ag04 103.76(10) . . ?
O2 Te3 N3 171.46(16) . . ?
N3 Te3 Ag04 80.36(12) . . ?
C37 Te3 Ag04 113.59(14) . . ?
C37 Te3 O2 95.14(18) . . ?
C37 Te3 N3 76.33(19) . . ?
Te3 Ag04 Te1 92.147(16) . 2_666 ?
O5 Ag04 Te1 109.90(10) 2_666 2_666 ?
O5 Ag04 Te1 125.73(11) . 2_666 ?
O5 Ag04 Te3 126.67(10) 2_666 . ?
O5 Ag04 Te3 123.75(11) . . ?
O5 Ag04 O5 81.74(14) . 2_666 ?
O7 Ag05 Te2 131.88(12) . . ?
O7 Ag05 C44 100.24(17) . . ?
C44 Ag05 Te2 126.35(13) . . ?
O5 S006 C58 100.9(3) . . ?
O6 S006 O5 113.5(3) . . ?
O6 S006 C58 104.4(3) . . ?
O4 S006 O5 113.1(3) . . ?
O4 S006 O6 118.0(3) . . ?
O4 S006 C58 104.5(3) . . ?
O7 S007 C57 102.0(3) . . ?
O8 S007 O7 115.0(3) . . ?
O8 S007 O9 116.3(3) . . ?
O8 S007 C57 103.8(3) . . ?
O9 S007 O7 113.3(3) . . ?
O9 S007 C57 104.2(4) . . ?
N1 O1 Te2 122.0(3) . . ?
N3 O3 Te1 118.5(3) . 2_666 ?
N2 O2 Te3 122.6(3) . . ?
S007 O7 Ag05 120.0(3) . . ?
Ag04 O5 Ag04 98.26(14) . 2_666 ?
S006 O5 Ag04 121.8(2) . 2_666 ?
S006 O5 Ag04 122.1(2) . . ?
O1 N1 Te1 127.2(3) . . ?
C3 N1 Te1 114.9(4) . . ?
C3 N1 O1 117.4(4) . . ?
O2 N2 Te2 127.1(3) . . ?
C21 N2 Te2 114.7(3) . . ?
C21 N2 O2 118.2(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
O3 N3 Te3 125.8(3) . . ?
C39 N3 Te3 115.1(4) . . ?
C39 N3 O3 118.9(4) . . ?
C44 C45 C51 123.2(5) . . ?
C46 C45 C44 117.2(5) . . ?
C46 C45 C51 119.6(5) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C9 C8 C7 122.6(5) . . ?
C5 C1 Te1 123.3(4) . . ?
C2 C1 Te1 112.7(4) . . ?
C2 C1 C5 124.0(5) . . ?
C6 C5 C1 119.8(5) . . ?
C6 C5 C10 119.0(5) . . ?
C10 C5 C1 121.1(5) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C41 C37 Te3 123.9(4) . . ?
C38 C37 Te3 112.5(4) . . ?
C38 C37 C41 123.5(5) . . ?
C6 C7 C8 117.8(5) . . ?
C6 C7 C11 121.3(5) . . ?
C8 C7 C11 120.9(5) . . ?
Ag05 C44 H44 98.9 . . ?
C45 C44 Ag05 90.1(3) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 Ag05 81.4(3) . . ?
C43 C44 C45 123.2(5) . . ?
C43 C44 H44 118.4 . . ?
C24 C23 C28 119.7(5) . . ?
C24 C23 C19 118.8(5) . . ?
C28 C23 C19 121.5(5) . . ?
C44 C43 C47 123.0(5) . . ?
C44 C43 C42 117.0(5) . . ?
C42 C43 C47 119.9(5) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 C45 121.9(5) . . ?
C41 C46 H46 119.0 . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 C15 122.9(5) . . ?
C10 C9 C15 118.7(5) . . ?
N1 C3 C4 122.4(5) . . ?
N1 C3 C2 114.4(5) . . ?
C2 C3 C4 123.1(5) . . ?
N2 C21 C22 122.6(5) . . ?
N2 C21 C20 114.7(5) . . ?
C20 C21 C22 122.8(5) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C28 C27 C33 122.5(5) . . ?
C26 C27 C28 118.7(5) . . ?
C26 C27 C33 118.8(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C39 C38 113.4(5) . . ?
N3 C39 C40 123.1(5) . . ?
C38 C39 C40 123.5(5) . . ?
C1 C2 C3 121.8(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C25 C29 C30 108.9(5) . . ?
C25 C29 C31 108.6(5) . . ?
C30 C29 C31 109.5(5) . . ?
C32 C29 C25 112.1(5) . . ?
C32 C29 C30 109.5(5) . . ?
C32 C29 C31 108.4(5) . . ?
C23 C19 Te2 123.2(4) . . ?
C20 C19 Te2 112.6(4) . . ?
C20 C19 C23 124.0(5) . . ?
C46 C41 C37 121.2(5) . . ?
C46 C41 C42 119.5(5) . . ?
C42 C41 C37 119.3(5) . . ?
C37 C38 C39 122.4(5) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C24 C25 C29 122.9(5) . . ?
C26 C25 C24 117.3(5) . . ?
C26 C25 C29 119.8(5) . . ?
C45 C51 C52 107.3(5) . . ?
C45 C51 C54 110.6(5) . . ?
C45 C51 C53 112.4(5) . . ?
C52 C51 C53 108.6(5) . . ?
C54 C51 C52 109.0(5) . . ?
C54 C51 C53 108.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C43 C47 C49 108.2(5) . . ?
C48 C47 C43 112.9(5) . . ?
C48 C47 C49 108.2(5) . . ?
C48 C47 C50 109.0(5) . . ?
C50 C47 C43 109.2(5) . . ?
C50 C47 C49 109.2(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C34 C33 C27 108.4(5) . . ?
C35 C33 C27 109.9(5) . . ?
C35 C33 C34 109.7(5) . . ?
C35 C33 C36 108.8(5) . . ?
C36 C33 C27 112.4(5) . . ?
C36 C33 C34 107.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C26 H26 118.5 . . ?
C25 C26 C27 122.9(5) . . ?
C25 C26 H26 118.5 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.1(5) . . ?
C41 C42 H42 119.4 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.8(5) . . ?
C19 C20 H20 119.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C7 C11 C14 107.6(5) . . ?
C12 C11 C7 111.4(5) . . ?
C12 C11 C14 109.0(5) . . ?
C13 C11 C7 111.9(5) . . ?
C13 C11 C12 107.7(5) . . ?
C13 C11 C14 109.1(5) . . ?
C18 C15 C9 110.4(5) . . ?
C16 C15 C9 112.0(5) . . ?
C16 C15 C18 107.9(6) . . ?
C16 C15 C17 109.2(6) . . ?
C17 C15 C9 107.4(5) . . ?
C17 C15 C18 109.9(6) . . ?
F3 C58 S006 111.5(4) . . ?
F3 C58 F1 107.3(5) . . ?
F1 C58 S006 111.2(4) . . ?
F2 C58 S006 111.5(4) . . ?
F2 C58 F3 106.9(5) . . ?
F2 C58 F1 108.1(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F6 C57 S007 109.9(5) . . ?
F4 C57 S007 112.6(6) . . ?
F4 C57 F6 107.4(6) . . ?
F4 C57 F5 108.2(6) . . ?
F5 C57 S007 111.4(5) . . ?
F5 C57 F6 107.0(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl1 C55 H55A 109.3 . . ?
Cl1 C55 H55B 109.3 . . ?
Cl2 C55 Cl1 111.7(4) . . ?
Cl2 C55 H55A 109.3 . . ?
Cl2 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
Cl4 C56 H56A 109.6 . . ?
Cl4 C56 H56B 109.6 . . ?
Cl3 C56 Cl4 110.5(6) . . ?
Cl3 C56 H56A 109.6 . . ?
Cl3 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 358.1 150.6 ?
2 0.485 0.303 0.107 22.6 0.0 ?
3 0.515 0.697 0.893 22.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT232_jw130_0m_a          
;
PROBLEM: Hirshfeld Test Diff (M-X) Te1 --Ag04_a . 17.0 s.u.
RESPONSE: This alert is due to weak interactions between Te and Ag atoms
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jw007_0m
_database_code_depnum_ccdc_archive 'CCDC 1894691'
loop_
_audit_author_name
_audit_author_address
'James F. Britten'
;McMaster University
Canada
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C64 H54 Ag4 F12 N6 O18 S4 Te6)'
_chemical_formula_sum            'C64 H54 Ag4 F12 N6 O18 S4 Te6'
_chemical_formula_weight         2748.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.968(2)
_cell_length_b                   19.968(2)
_cell_length_c                   26.815(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9260(2)
_cell_formula_units_Z            2.99988
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.966
_cell_measurement_theta_min      2.279
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0798 before and 0.0392 after correction. The Ratio of minimum to maximum transmission is 0.8875. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            79012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.401
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3354
_reflns_number_total             4566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         4.263
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1169
_refine_ls_restrained_S_all      1.650
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3546
_refine_ls_wR_factor_ref         0.3885
_refine_special_details          SQUEEZE
_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
F4 \\sim C12 \\sim F6 \\sim F5 \\sim O5 \\sim O6 \\sim S2 \\sim O7: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
O2 \\sim S1 \\sim O3 \\sim O4 \\sim C11 \\sim F7 \\sim F8 \\sim F9: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Ag1(0.33333) Ag2(0.33333) S2(0.33333) O6(0.33333) O7(0.33333)
 O5(0.33333) C12(0.33333) F5(0.33333) F4(0.33333) F6(0.33333) S1(0.33333)
 O3(0.33333) O4(0.33333) O2(0.33333) C11(0.33333) F7(0.33333) F8(0.33333)
 F9(0.33333)
5.a Free rotating group:
 S2(O6,O7,O5,C12,F5,F4,F6), S1(O3,O4,O2,C11,F7,F8,F9)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C6(H6), C8(H8), C7(H7), C9(H9)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Te1 Te 0.89030(4) 1.13308(4) 0.49990(3) 0.0640(4) Uani 1 1 d . U . . .
Ag1 Ag 0.85019(12) 1.23160(10) 0.47318(7) 0.0460(5) Uani 0.3333 1 d . U P A -1
Ag2 Ag 1.0015(2) 1.09533(19) 0.49624(10) 0.0909(11) Uani 0.3333 1 d . U P A -1
O1 O 0.7839(5) 1.0537(4) 0.4600(3) 0.0687(19) Uani 1 1 d . U . . .
N1 N 0.7717(5) 0.9800(5) 0.4456(4) 0.064(2) Uani 1 1 d . U . . .
C3 C 0.7627(6) 0.9622(7) 0.4005(5) 0.068(2) Uani 1 1 d . U . . .
C1 C 0.7357(5) 0.8353(6) 0.4314(4) 0.059(2) Uani 1 1 d . U . . .
C5 C 0.7161(6) 0.7539(7) 0.4216(4) 0.064(2) Uani 1 1 d . U . . .
C4 C 0.7670(7) 1.0153(8) 0.3598(5) 0.082(3) Uani 1 1 d . U . . .
H4A H 0.7640 1.0579 0.3740 0.122 Uiso 1 1 calc GR . . . .
H4B H 0.7247 0.9876 0.3371 0.122 Uiso 1 1 calc GR . . . .
H4C H 0.8150 1.0344 0.3422 0.122 Uiso 1 1 calc GR . . . .
C2 C 0.7442(6) 0.8861(7) 0.3899(5) 0.068(3) Uani 1 1 d . U . . .
H2 H 0.7376 0.8685 0.3571 0.082 Uiso 1 1 calc R . . . .
C10 C 0.7608(7) 0.7410(9) 0.3849(5) 0.077(3) Uani 1 1 d . U . . .
H10 H 0.7998 0.7828 0.3677 0.093 Uiso 1 1 calc R . . . .
C6 C 0.6588(7) 0.6958(8) 0.4459(6) 0.081(3) Uani 1 1 d . U . . .
H6 H 0.6309 0.7055 0.4697 0.097 Uiso 1 1 calc R . . . .
C8 C 0.6854(10) 0.6057(10) 0.4028(8) 0.106(4) Uani 1 1 d . U . . .
H8 H 0.6763 0.5557 0.3982 0.127 Uiso 1 1 calc R . . . .
C7 C 0.6407(9) 0.6204(9) 0.4358(7) 0.091(3) Uani 1 1 d . U . . .
H7 H 0.5983 0.5794 0.4512 0.109 Uiso 1 1 calc R . . . .
C9 C 0.7472(9) 0.6707(9) 0.3754(6) 0.095(4) Uani 1 1 d . U . . .
H9 H 0.7762 0.6623 0.3517 0.114 Uiso 1 1 calc R . . . .
S2 S 1.0161(6) 0.9873(7) 0.3999(3) 0.066(2) Uani 0.3333 1 d . U P A -1
O6 O 1.0984(5) 1.0397(11) 0.3956(5) 0.082(6) Uani 0.3333 1 d G U P A -1
O7 O 0.9892(12) 0.9091(7) 0.3832(5) 0.091(6) Uani 0.3333 1 d G U P A -1
O5 O 0.9807(9) 0.9945(12) 0.4451(3) 0.067(5) Uani 0.3333 1 d G U P A -1
C12 C 0.9763(9) 1.0245(8) 0.3519(4) 0.100(6) Uani 0.3333 1 d G U P A -1
F5 F 0.8991(9) 0.9829(13) 0.3498(7) 0.132(8) Uani 0.3333 1 d G U P A -1
F4 F 0.9952(14) 1.0979(10) 0.3607(7) 0.134(8) Uani 0.3333 1 d G U P A -1
F6 F 1.0027(12) 1.0227(11) 0.3062(3) 0.103(8) Uani 0.3333 1 d G U P A -1
S1 S 0.6778(14) 1.1647(16) 0.4140(15) 0.288(15) Uani 0.3333 1 d . U P A -1
O3 O 0.629(2) 1.1940(19) 0.396(2) 0.31(2) Uani 0.3333 1 d G U P A -1
O4 O 0.7152(18) 1.143(3) 0.3763(15) 0.272(18) Uani 0.3333 1 d G U P A -1
O2 O 0.7248(18) 1.2047(18) 0.4568(17) 0.261(17) Uani 0.3333 1 d G U P A -1
C11 C 0.6063(14) 1.0699(16) 0.4406(15) 0.295(17) Uani 0.3333 1 d G U P A -1
F7 F 0.6402(19) 1.0327(18) 0.4600(19) 0.300(19) Uani 0.3333 1 d G U P A -1
F8 F 0.5646(18) 1.077(3) 0.4770(17) 0.288(19) Uani 0.3333 1 d G U P A -1
F9 F 0.5561(17) 1.0232(18) 0.4061(19) 0.31(2) Uani 0.3333 1 d G U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Ag1 2.5692(18) . ?
Te1 Ag2 2.679(4) . ?
Te1 O1 2.191(8) . ?
Te1 N1 2.216(9) 11_566 ?
Te1 C1 2.076(11) 11_566 ?
Ag1 O2 2.32(3) . ?
Ag2 O5 2.296(16) . ?
O1 N1 1.419(12) . ?
N1 Te1 2.216(9) 12_656 ?
N1 C3 1.247(15) . ?
C3 C4 1.494(18) . ?
C3 C2 1.402(17) . ?
C1 Te1 2.076(11) 12_656 ?
C1 C5 1.493(16) . ?
C1 C2 1.459(17) . ?
C5 C10 1.435(17) . ?
C5 C6 1.323(17) . ?
C10 C9 1.31(2) . ?
C6 C7 1.39(2) . ?
C8 C7 1.39(3) . ?
C8 C9 1.46(3) . ?
S2 O6 1.4449 . ?
S2 O7 1.4451 . ?
S2 O5 1.4451 . ?
S2 C12 1.8526 . ?
C12 F5 1.3376 . ?
C12 F4 1.3389 . ?
C12 F6 1.3398 . ?
S1 O3 1.4452 . ?
S1 O4 1.4450 . ?
S1 O2 1.4456 . ?
S1 C11 1.8510 . ?
C11 F7 1.3385 . ?
C11 F8 1.3390 . ?
C11 F9 1.3381 . ?

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
Ag1 Te1 Ag2 145.54(9) . . ?
O1 Te1 Ag1 81.8(2) . . ?
O1 Te1 Ag2 114.7(2) . . ?
O1 Te1 N1 167.2(4) . 11_566 ?
N1 Te1 Ag1 97.0(2) 11_566 . ?
N1 Te1 Ag2 73.3(2) 11_566 . ?
C1 Te1 Ag1 100.2(3) 11_566 . ?
C1 Te1 Ag2 108.8(3) 11_566 . ?
C1 Te1 O1 92.0(4) 11_566 . ?
C1 Te1 N1 75.6(4) 11_566 11_566 ?
O2 Ag1 Te1 126.0(9) . . ?
O5 Ag2 Te1 117.2(4) . . ?
N1 O1 Te1 119.0(6) . . ?
O1 N1 Te1 122.9(7) . 12_656 ?
C3 N1 Te1 117.8(8) . 12_656 ?
C3 N1 O1 119.0(10) . . ?
N1 C3 C4 123.8(12) . . ?
N1 C3 C2 115.4(12) . . ?
C2 C3 C4 120.7(12) . . ?
C5 C1 Te1 127.3(8) . 12_656 ?
C2 C1 Te1 112.8(8) . 12_656 ?
C2 C1 C5 119.9(10) . . ?
C10 C5 C1 117.9(11) . . ?
C6 C5 C1 120.5(11) . . ?
C6 C5 C10 121.5(12) . . ?
C3 C2 C1 118.3(11) . . ?
C9 C10 C5 120.5(15) . . ?
C5 C6 C7 119.8(15) . . ?
C7 C8 C9 118.6(15) . . ?
C6 C7 C8 120.4(16) . . ?
C10 C9 C8 118.9(15) . . ?
O6 S2 O7 115.5 . . ?
O6 S2 O5 115.6 . . ?
O6 S2 C12 102.4 . . ?
O7 S2 O5 115.5 . . ?
O7 S2 C12 102.4 . . ?
O5 S2 C12 102.3 . . ?
S2 O5 Ag2 134.8(10) . . ?
F5 C12 S2 111.8 . . ?
F5 C12 F4 107.0 . . ?
F5 C12 F6 107.0 . . ?
F4 C12 S2 111.9 . . ?
F4 C12 F6 107.0 . . ?
F6 C12 S2 111.8 . . ?
O3 S1 O2 115.6 . . ?
O3 S1 C11 102.4 . . ?
O4 S1 O3 115.5 . . ?
O4 S1 O2 115.5 . . ?
O4 S1 C11 102.4 . . ?
O2 S1 C11 102.4 . . ?
S1 O2 Ag1 127.3(16) . . ?
F7 C11 S1 111.9 . . ?
F7 C11 F8 107.0 . . ?
F8 C11 S1 111.9 . . ?
F9 C11 S1 111.9 . . ?
F9 C11 F7 107.0 . . ?
F9 C11 F8 106.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 670.2 229.8 ?
2 0.333 0.667 0.667 670.2 229.8 ?
3 0.667 0.333 0.333 670.2 229.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_jw007_0m            
;
PROBLEM: Check Calcd Positive Resid. Density on Ag1 4.30 eA-3
RESPONSE: It appears that there are disordered solvents in the voids
left by the disordered triflate anions. Attempts to model the disorder is
unsuccessful and SQUEEZE/solvent mask is ineffective.
;
_vrf_PLAT084_jw007_0m            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.39 Report
RESPONSE: Please refer to the level A response
;
_vrf_PLAT342_jw007_0m            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0208 Ang.
RESPONSE: Please refer to the level A response
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jw1004
_database_code_depnum_ccdc_archive 'CCDC 1894244'
loop_
_audit_author_name
_audit_author_address
'James F. Britten'
;McMaster University
Canada
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40.4 H36 Cu0.4 F1.21 N4 O5.21 S0.4 Te4, 0.6(C4 H8 O)'
_chemical_formula_sum            'C42.78 H40.76 Cu0.41 F1.22 N4 O5.81 S0.41 Te4'
_chemical_formula_weight         1276.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   11.5411(4)
_cell_length_b                   11.5411(4)
_cell_length_c                   43.659(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5815.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.749
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0664 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.8733. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_min         1.825
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2906
_reflns_number_total             3623
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details 
;
 Flack x determined using 1108 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.032
_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)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
;
Please refer to the reference. The structure of the ligand in the 
  complex does not deviate significant enough from the free 
  ligand which allows free ligands to co-crystalize with the 
  complex with THF occupying the void. Furthermore, the 
  metal can occupy at one of the two site above and below the plane 
  defined by the Te atoms. The same compound crystalized by vapour 
  diffusion instead gave crystals that were poorly diffracting, never the
  less, elemental analysis was consistent with the compound with 
  100% Cu occupancy.
;
_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
 Sof(Cu1)=Sof(S2)=Sof(O4)=Sof(O2)=Sof(O3)=Sof(C11)=Sof(F3)=Sof(F2)=Sof(F1)=
 0.25*(1-FVAR(2))
 Sof(O5)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=0.25*FVAR(2)
 Uiso(S2)=Uiso(O4)=Uiso(O2)=Uiso(O3)=Uiso(C11)=Uiso(F3)=Uiso(F2)=Uiso(F1)=
 Uiso(O5)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=FVAR(2)
 Uiso(H12A)=Uiso(H12B)=Uiso(H13A)=Uiso(H13B)=Uiso(H14A)=Uiso(H14B)=Uiso(H15A)=
 Uiso(H15B)=1.2*FVAR(3)
3.a Free rotating group:
 S2(O4,O2,O3,C11,F3,F2,F1), O5(C12,H12A,H12B,C13,H13A,H13B,C14,H14A,H14B,C15,
 H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C10(H10), C9(H9), C7(H7), C8(H8)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Te1 Te 0.27565(6) 0.47903(7) 0.50299(2) 0.0229(2) Uani 1 1 d . . . . .
O1 O 0.3566(7) 0.2436(7) 0.47069(16) 0.0266(18) Uani 1 1 d . . . . .
N1 N 0.2926(7) 0.3396(7) 0.46798(18) 0.0182(18) Uani 1 1 d . . . . .
C4 C 0.2344(10) 0.2694(11) 0.4169(2) 0.029(2) Uani 1 1 d . . . . .
H4A H 0.3069 0.2749 0.4062 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.1721 0.2866 0.4031 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.2251 0.1924 0.4248 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.1116(9) 0.7220(12) 0.4429(3) 0.031(3) Uani 1 1 d . . . . .
H6 H 0.1595 0.7032 0.4265 0.038 Uiso 1 1 calc R . . . .
C2 C 0.1665(9) 0.4660(11) 0.4429(2) 0.025(2) Uani 1 1 d . . . . .
H2 H 0.1225 0.4848 0.4258 0.030 Uiso 1 1 calc R . . . .
C10 C 0.0288(9) 0.6769(9) 0.4929(2) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.0257 0.6301 0.5102 0.025 Uiso 1 1 calc R . . . .
C1 C 0.1693(9) 0.5392(10) 0.4674(2) 0.022(2) Uani 1 1 d . . . . .
C9 C -0.0410(10) 0.7762(11) 0.4909(3) 0.033(3) Uani 1 1 d . . . . .
H9 H -0.0928 0.7940 0.5066 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2332(10) 0.3565(10) 0.4435(2) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.0465(10) 0.8252(11) 0.4423(3) 0.034(3) Uani 1 1 d . . . . .
H7 H 0.0555 0.8783 0.4265 0.041 Uiso 1 1 calc R . . . .
C8 C -0.0319(13) 0.8458(10) 0.4661(3) 0.038(3) Uani 1 1 d . . . . .
H8 H -0.0801 0.9102 0.4648 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1045(9) 0.6479(11) 0.4681(2) 0.024(2) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.51395(18) 0.027(3) Uani 0.202(7) 2 d S T P . .
S2 S 0.421(2) 0.468(2) 0.5769(6) 0.037(4) Uiso 0.101(3) 1 d . . . A -1
O4 O 0.534(3) 0.484(4) 0.5633(7) 0.037(4) Uiso 0.101(3) 1 d G . . A -1
O2 O 0.393(4) 0.351(2) 0.5856(9) 0.037(4) Uiso 0.101(3) 1 d G . . A -1
O3 O 0.328(3) 0.533(4) 0.5629(7) 0.037(4) Uiso 0.101(3) 1 d G . . A -1
C11 C 0.437(3) 0.541(3) 0.6144(6) 0.037(4) Uiso 0.101(3) 1 d G . . A -1
F3 F 0.340(3) 0.536(4) 0.6310(7) 0.037(4) Uiso 0.101(3) 1 d G . . A -1
F2 F 0.464(4) 0.653(3) 0.6113(9) 0.037(4) Uiso 0.101(3) 1 d G . . A -1
F1 F 0.521(3) 0.493(5) 0.6313(7) 0.037(4) Uiso 0.101(3) 1 d G . . A -1
O5 O 0.455(6) 0.466(6) 0.5788(10) 0.037(4) Uiso 0.149(3) 1 d . . . A -2
C12 C 0.441(5) 0.423(6) 0.6097(14) 0.037(4) Uiso 0.149(3) 1 d G . . A -2
H12A H 0.4833 0.3368 0.6115 0.045(5) Uiso 0.149(3) 1 d G . . A -2
H12B H 0.3473 0.4117 0.6141 0.045(5) Uiso 0.149(3) 1 d G . . A -2
C13 C 0.499(7) 0.512(8) 0.6309(7) 0.037(4) Uiso 0.149(3) 1 d G . . A -2
H13A H 0.4378 0.5823 0.6366 0.045(5) Uiso 0.149(3) 1 d G . . A -2
H13B H 0.5299 0.4731 0.6524 0.045(5) Uiso 0.149(3) 1 d G . . A -2
C14 C 0.597(5) 0.558(6) 0.6103(15) 0.037(4) Uiso 0.149(3) 1 d G . . A -2
H14A H 0.6297 0.6434 0.6173 0.045(5) Uiso 0.149(3) 1 d G . . A -2
H14B H 0.6706 0.4963 0.6102 0.045(5) Uiso 0.149(3) 1 d G . . A -2
C15 C 0.538(7) 0.560(7) 0.5788(11) 0.037(4) Uiso 0.149(3) 1 d G . . A -2
H15A H 0.4910 0.6426 0.5751 0.045(5) Uiso 0.149(3) 1 d G . . A -2
H15B H 0.5981 0.5463 0.5595 0.045(5) Uiso 0.149(3) 1 d G . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 2.248(8) 3_566 ?
Te1 N1 2.228(8) . ?
Te1 C1 2.099(10) . ?
Te1 Cu1 2.6442(17) . ?
Te1 Cu1 2.704(2) 3_566 ?
O1 Te1 2.248(8) 4_656 ?
O1 N1 1.338(11) . ?
N1 C3 1.284(13) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.536(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(18) . ?
C6 C5 1.396(16) . ?
C2 H2 0.9300 . ?
C2 C1 1.363(15) . ?
C2 C3 1.480(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.403(15) . ?
C10 C5 1.428(15) . ?
C1 C5 1.460(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.354(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(18) . ?
C8 H8 0.9300 . ?
Cu1 Te1 2.704(2) 4_656 ?
Cu1 Te1 2.6442(17) 2_665 ?
Cu1 Te1 2.704(2) 3_566 ?
Cu1 Cu1 1.218(16) 3_566 ?
Cu1 O4 2.20(4) . ?
S2 O4 1.4459 . ?
S2 O2 1.4444 . ?
S2 O3 1.4447 . ?
S2 C11 1.8503 . ?
C11 F3 1.3391 . ?
C11 F2 1.3383 . ?
C11 F1 1.3384 . ?
O5 C12 1.4437 . ?
O5 C15 1.4449(10) . ?
C12 H12A 1.1125 . ?
C12 H12B 1.1026 . ?
C12 C13 1.5336(11) . ?
C13 H13A 1.1047 . ?
C13 H13B 1.1029 . ?
C13 C14 1.5403(10) . ?
C14 H14A 1.1036 . ?
C14 H14B 1.1063 . ?
C14 C15 1.5333 . ?
C15 H15A 1.1099 . ?
C15 H15B 1.1048 . ?

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
O1 Te1 Cu1 89.5(2) 3_566 . ?
O1 Te1 Cu1 102.8(2) 3_566 3_566 ?
N1 Te1 O1 167.0(3) . 3_566 ?
N1 Te1 Cu1 78.1(2) . 3_566 ?
N1 Te1 Cu1 96.0(3) . . ?
C1 Te1 O1 90.2(4) . 3_566 ?
C1 Te1 N1 77.4(4) . . ?
C1 Te1 Cu1 132.6(3) . . ?
C1 Te1 Cu1 109.1(3) . 3_566 ?
Cu1 Te1 Cu1 26.3(3) . 3_566 ?
N1 O1 Te1 112.0(6) . 4_656 ?
O1 N1 Te1 125.9(6) . . ?
C3 N1 Te1 114.5(7) . . ?
C3 N1 O1 119.6(9) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(12) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(9) . . ?
C3 C2 H2 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C5 119.8(10) . . ?
C5 C10 H10 120.1 . . ?
C2 C1 Te1 112.9(8) . . ?
C2 C1 C5 122.6(10) . . ?
C5 C1 Te1 124.5(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(12) . . ?
C8 C9 H9 120.4 . . ?
N1 C3 C4 121.7(10) . . ?
N1 C3 C2 114.9(9) . . ?
C2 C3 C4 123.4(9) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(12) . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 122.9(12) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C6 C5 C10 119.2(11) . . ?
C6 C5 C1 118.5(10) . . ?
C10 C5 C1 122.2(10) . . ?
Te1 Cu1 Te1 87.16(7) . 4_656 ?
Te1 Cu1 Te1 159.2(3) 2_665 . ?
Te1 Cu1 Te1 148.3(3) 4_656 3_566 ?
Te1 Cu1 Te1 87.16(7) 2_665 4_656 ?
Te1 Cu1 Te1 87.16(7) . 3_566 ?
Te1 Cu1 Te1 87.16(7) 2_665 3_566 ?
Cu1 Cu1 Te1 79.58(17) 3_566 2_665 ?
Cu1 Cu1 Te1 74.13(16) 3_566 3_566 ?
Cu1 Cu1 Te1 79.58(17) 3_566 . ?
Cu1 Cu1 Te1 74.13(16) 3_566 4_656 ?
Cu1 Cu1 O4 168.7(9) 3_566 . ?
O4 Cu1 Te1 90.6(7) . 2_665 ?
O4 Cu1 Te1 99.9(12) . 4_656 ?
O4 Cu1 Te1 110.1(8) . . ?
O4 Cu1 Te1 111.3(12) . 3_566 ?
O4 S2 C11 102.4 . . ?
O2 S2 O4 115.5 . . ?
O2 S2 O3 115.5 . . ?
O2 S2 C11 102.5 . . ?
O3 S2 O4 115.5 . . ?
O3 S2 C11 102.4 . . ?
S2 O4 Cu1 104.7(16) . . ?
F3 C11 S2 111.8 . . ?
F2 C11 S2 112.0 . . ?
F2 C11 F3 107.0 . . ?
F2 C11 F1 106.9 . . ?
F1 C11 S2 111.8 . . ?
F1 C11 F3 107.0 . . ?
C12 O5 C15 109.41(6) . . ?
O5 C12 H12A 108.8 . . ?
O5 C12 H12B 108.3 . . ?
O5 C12 C13 106.49(10) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 113.6 . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 112.8 . . ?
C12 C13 C14 101.5 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 113.5 . . ?
C13 C14 H14A 113.4 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 101.54(10) . . ?
C15 C14 H14A 112.9 . . ?
C15 C14 H14B 110.5 . . ?
O5 C15 C14 106.4 . . ?
O5 C15 H15A 109.0 . . ?
O5 C15 H15B 108.2 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 113.5 . . ?
H15A C15 H15B 108.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.056 0.000 0.375 337.2 53.5 ?
2 0.000 -0.727 0.625 337.2 53.5 ?
3 0.098 0.500 0.875 337.2 53.5 ?
4 0.500 -0.494 0.125 337.2 53.5 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT411_jw1004              
;
PROBLEM: Short Inter H...H Contact H2 ..H13B . 1.51 Ang.
RESPONSE: This is due to a partial occupied disordered solvent molecule.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jw181_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1894242'
loop_
_audit_author_name
_audit_author_address
'James F. Britten'
;McMaster University
Canada
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H18 Au Cl N2 O2 Te2)'
_chemical_formula_sum            'C40 H36 Au2 Cl2 N4 O4 Te4'
_chemical_formula_weight         1611.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.4627(16)
_cell_length_b                   11.961(2)
_cell_length_c                   19.749(3)
_cell_angle_alpha                90.599(3)
_cell_angle_beta                 99.141(3)
_cell_angle_gamma                96.104(3)
_cell_volume                     2193.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      2.193
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    9.454
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0971 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.6949. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52282
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.712
_diffrn_reflns_theta_min         1.045
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7151
_reflns_number_total             9240
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9240
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.055
_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)+(0.0184P)²+14.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0839
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C12(H12), C26(H26), C39(H39), C36(H36), C22(H22), C30(H30),
 C10(H10), C20(H20), C16(H16), C2(H2), C18(H18), C6(H6), C38(H38), C17(H17),
 C29(H29), C19(H19), C28(H28), C27(H27), C9(H9), C40(H40), C7(H7), C37(H37),
 C8(H8)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C4(H4A,H4B,H4C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.58372(3) 0.12675(3) 0.56382(2) 0.02172(8) Uani 1 1 d . U . . .
Au2 Au 0.51170(3) 0.34925(3) -0.05228(2) 0.02394(9) Uani 1 1 d . U . . .
Te2 Te 0.31359(5) 0.12092(4) 0.55225(2) 0.01844(11) Uani 1 1 d . U . . .
Te4 Te 0.76067(6) 0.40491(4) 0.01212(2) 0.02052(12) Uani 1 1 d . U . . .
Te3 Te 0.44144(6) 0.39620(4) 0.11754(2) 0.02076(12) Uani 1 1 d . U . . .
Te1 Te 0.51575(5) 0.14600(4) 0.38165(2) 0.01819(11) Uani 1 1 d . U . . .
Cl1 Cl 0.8305(2) 0.13855(17) 0.57137(11) 0.0305(5) Uani 1 1 d . U . . .
Cl2 Cl 0.2889(2) 0.29335(19) -0.11459(12) 0.0359(5) Uani 1 1 d . U . . .
O1 O 0.3008(6) 0.2417(4) 0.4696(3) 0.0230(12) Uani 1 1 d . U . . .
O4 O 0.7780(6) 0.5584(4) -0.1221(3) 0.0261(13) Uani 1 1 d . U . . .
O3 O 0.7401(6) 0.3000(4) 0.0999(3) 0.0253(12) Uani 1 1 d . U . . .
O2 O 0.3108(6) -0.0750(4) 0.6648(3) 0.0219(12) Uani 1 1 d . U . . .
N1 N 0.3108(7) 0.1845(5) 0.4105(3) 0.0193(13) Uani 1 1 d . U . . .
N2 N 0.3045(7) 0.0373(5) 0.6541(3) 0.0197(13) Uani 1 1 d . U . . .
N3 N 0.6666(7) 0.3527(5) 0.1442(3) 0.0184(13) Uani 1 1 d . U . . .
C31 C 0.8914(8) 0.2855(6) -0.0155(4) 0.0200(15) Uani 1 1 d . U . . .
C11 C 0.2688(8) 0.2515(6) 0.6169(4) 0.0196(15) Uani 1 1 d . U . . .
C32 C 0.9491(9) 0.3130(7) -0.0726(4) 0.0237(17) Uani 1 1 d . U . . .
H32 H 1.0169 0.2681 -0.0865 0.028 Uiso 1 1 calc R . . . .
N4 N 0.8171(7) 0.4645(5) -0.0894(3) 0.0203(13) Uani 1 1 d . U . . .
C13 C 0.2500(8) 0.0974(6) 0.6970(3) 0.0157(14) Uani 1 1 d . U . . .
C12 C 0.2409(8) 0.2149(7) 0.6778(4) 0.0225(16) Uani 1 1 d . U . . .
H12 H 0.2145 0.2663 0.7093 0.027 Uiso 1 1 calc R . . . .
C26 C 0.3299(9) 0.4227(7) 0.3072(4) 0.0238(17) Uani 1 1 d . U . . .
H26 H 0.3315 0.3434 0.3058 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4983(8) 0.4367(6) 0.2225(4) 0.0199(15) Uani 1 1 d . U . . .
C23 C 0.7193(9) 0.3602(6) 0.2097(4) 0.0220(15) Uani 1 1 d . U . . .
C3 C 0.1939(8) 0.1413(6) 0.3692(4) 0.0214(15) Uani 1 1 d . U . . .
C15 C 0.2570(9) 0.3687(7) 0.5928(4) 0.0232(16) Uani 1 1 d . U . . .
C39 C 0.8695(10) 0.0070(7) 0.0730(4) 0.0296(18) Uani 1 1 d . U . . .
H39 H 0.8007 -0.0555 0.0768 0.035 Uiso 1 1 calc R . . . .
C1 C 0.3600(9) 0.0808(6) 0.2985(4) 0.0207(15) Uani 1 1 d . U . . .
C35 C 0.9292(8) 0.1895(6) 0.0286(4) 0.0210(15) Uani 1 1 d . U . . .
C14 C 0.1994(9) 0.0546(7) 0.7603(4) 0.0260(18) Uani 1 1 d . U . . .
H14A H 0.0953 0.0581 0.7562 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.2491 0.1011 0.7999 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.2202 -0.0234 0.7667 0.039 Uiso 1 1 calc GR . . . .
C36 C 1.0697(9) 0.1881(7) 0.0605(5) 0.031(2) Uani 1 1 d . U . . .
H36 H 1.1397 0.2495 0.0558 0.037 Uiso 1 1 calc R . . . .
C24 C 0.8567(9) 0.3130(7) 0.2391(4) 0.0314(19) Uani 1 1 d . U . . .
H24A H 0.8337 0.2395 0.2585 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.9116 0.3644 0.2751 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.9143 0.3043 0.2026 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.6302(9) 0.4096(6) 0.2505(4) 0.0224(16) Uani 1 1 d . U . . .
H22 H 0.6635 0.4239 0.2981 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4018(8) 0.0349(6) 0.2362(4) 0.0203(15) Uani 1 1 d . U . . .
C30 C 0.3940(9) 0.6033(7) 0.2637(4) 0.0253(17) Uani 1 1 d . U . . .
H30 H 0.4406 0.6496 0.2333 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4913(8) 0.1007(6) 0.1981(4) 0.0225(16) Uani 1 1 d . U . . .
H10 H 0.5306 0.1744 0.2142 0.027 Uiso 1 1 calc R . . . .
C20 C 0.3705(9) 0.4337(6) 0.5711(4) 0.0216(16) Uani 1 1 d . U . . .
H20 H 0.4593 0.4038 0.5702 0.026 Uiso 1 1 calc R . . . .
C16 C 0.1255(9) 0.4139(7) 0.5948(4) 0.0260(17) Uani 1 1 d . U . . .
H16 H 0.0473 0.3696 0.6097 0.031 Uiso 1 1 calc R . . . .
C4 C 0.0469(9) 0.1490(7) 0.3863(4) 0.0281(18) Uani 1 1 d . U . . .
H4A H 0.0344 0.1039 0.4265 0.042 Uiso 1 1 calc GR . . . .
H4B H -0.0257 0.1204 0.3472 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.0356 0.2277 0.3964 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.2227(9) 0.0894(6) 0.3079(4) 0.0238(16) Uani 1 1 d . U . . .
H2 H 0.1449 0.0607 0.2736 0.029 Uiso 1 1 calc R . . . .
C18 C 0.2252(9) 0.5882(7) 0.5525(4) 0.0245(17) Uani 1 1 d . U . . .
H18 H 0.2148 0.6630 0.5386 0.029 Uiso 1 1 calc R . . . .
C25 C 0.4022(8) 0.4874(6) 0.2634(4) 0.0210(15) Uani 1 1 d . U . . .
C6 C 0.3480(9) -0.0739(6) 0.2110(4) 0.0251(17) Uani 1 1 d . U . . .
H6 H 0.2866 -0.1200 0.2355 0.030 Uiso 1 1 calc R . . . .
C38 C 1.0103(9) 0.0074(7) 0.1051(4) 0.0294(18) Uani 1 1 d . U . . .
H38 H 1.0378 -0.0554 0.1311 0.035 Uiso 1 1 calc R . . . .
C17 C 0.1119(9) 0.5232(7) 0.5749(4) 0.0256(17) Uani 1 1 d . U . . .
H17 H 0.0242 0.5543 0.5765 0.031 Uiso 1 1 calc R . . . .
C29 C 0.3159(9) 0.6511(7) 0.3099(4) 0.0290(18) Uani 1 1 d . U . . .
H29 H 0.3093 0.7298 0.3101 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3535(9) 0.5430(7) 0.5507(4) 0.0267(17) Uani 1 1 d . U . . .
H19 H 0.4309 0.5873 0.5354 0.032 Uiso 1 1 calc R . . . .
C33 C 0.9102(8) 0.4092(7) -0.1132(4) 0.0223(16) Uani 1 1 d . U . . .
C28 C 0.2499(9) 0.5848(7) 0.3539(4) 0.0306(18) Uani 1 1 d . U . . .
H28 H 0.1999 0.6182 0.3856 0.037 Uiso 1 1 calc R . . . .
C27 C 0.2547(9) 0.4702(7) 0.3533(4) 0.0297(18) Uani 1 1 d . U . . .
H27 H 0.2075 0.4244 0.3838 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5223(9) 0.0585(7) 0.1374(4) 0.0277(17) Uani 1 1 d . U . . .
H9 H 0.5800 0.1050 0.1114 0.033 Uiso 1 1 calc R . . . .
C40 C 0.8294(9) 0.0992(7) 0.0351(4) 0.0275(18) Uani 1 1 d . U . . .
H40 H 0.7324 0.0999 0.0134 0.033 Uiso 1 1 calc R . . . .
C7 C 0.3836(9) -0.1149(7) 0.1506(4) 0.0291(18) Uani 1 1 d . U . . .
H7 H 0.3467 -0.1890 0.1345 0.035 Uiso 1 1 calc R . . . .
C37 C 1.1096(10) 0.0959(7) 0.1002(5) 0.034(2) Uani 1 1 d . U . . .
H37 H 1.2057 0.0958 0.1232 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4712(9) -0.0503(7) 0.1136(4) 0.0305(18) Uani 1 1 d . U . . .
H8 H 0.4963 -0.0793 0.0727 0.037 Uiso 1 1 calc R . . . .
C34 C 0.9739(10) 0.4394(9) -0.1765(5) 0.039(2) Uani 1 1 d . U . . .
H34A H 1.0670 0.4848 -0.1634 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.9086 0.4827 -0.2066 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.9876 0.3706 -0.2008 0.058 Uiso 1 1 calc GR . . . .


_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 Te2 2.5233(7) . ?
Au1 Cl1 2.305(2) . ?
Au2 Te4 2.5115(7) . ?
Au2 Cl2 2.295(2) . ?
Te2 O1 2.189(5) . ?
Te2 N2 2.265(6) . ?
Te2 C11 2.126(8) . ?
Te4 O3 2.173(5) . ?
Te4 C31 2.107(8) . ?
Te4 N4 2.259(6) . ?
Te3 O4 2.217(5) 2_665 ?
Te3 N3 2.230(6) . ?
Te3 C21 2.095(7) . ?
Te1 O2 2.240(5) 2_656 ?
Te1 N1 2.199(6) . ?
Te1 C1 2.107(8) . ?
O1 N1 1.367(8) . ?
O4 Te3 2.217(5) 2_665 ?
O4 N4 1.357(8) . ?
O3 N3 1.385(8) . ?
O2 Te1 2.240(5) 2_656 ?
O2 N2 1.367(8) . ?
N1 C3 1.319(10) . ?
N2 C13 1.306(10) . ?
N3 C23 1.310(9) . ?
C31 C32 1.357(10) . ?
C31 C35 1.489(10) . ?
C11 C12 1.339(10) . ?
C11 C15 1.496(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.455(10) . ?
N4 C33 1.298(10) . ?
C13 C12 1.467(10) . ?
C13 C14 1.487(10) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.380(10) . ?
C26 C27 1.393(11) . ?
C21 C22 1.357(11) . ?
C21 C25 1.478(11) . ?
C23 C24 1.506(11) . ?
C23 C22 1.422(11) . ?
C3 C4 1.495(11) . ?
C3 C2 1.432(11) . ?
C15 C20 1.384(11) . ?
C15 C16 1.415(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(12) . ?
C39 C40 1.392(11) . ?
C1 C5 1.468(11) . ?
C1 C2 1.355(11) . ?
C35 C36 1.380(11) . ?
C35 C40 1.378(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.409(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22 0.9500 . ?
C5 C10 1.405(11) . ?
C5 C6 1.402(11) . ?
C30 H30 0.9500 . ?
C30 C25 1.397(11) . ?
C30 C29 1.413(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.388(11) . ?
C18 C19 1.386(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(11) . ?
C38 H38 0.9500 . ?
C38 C37 1.354(12) . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.363(12) . ?
C19 H19 0.9500 . ?
C33 C34 1.503(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.376(12) . ?
C27 H27 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.389(12) . ?
C40 H40 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.373(12) . ?
C37 H37 0.9500 . ?
C8 H8 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
Cl1 Au1 Te2 177.56(5) . . ?
Cl2 Au2 Te4 177.29(6) . . ?
O1 Te2 Au1 93.21(15) . . ?
O1 Te2 N2 163.3(2) . . ?
N2 Te2 Au1 93.72(16) . . ?
C11 Te2 Au1 107.5(2) . . ?
C11 Te2 O1 87.2(2) . . ?
C11 Te2 N2 76.2(3) . . ?
O3 Te4 Au2 96.67(15) . . ?
O3 Te4 N4 160.9(2) . . ?
C31 Te4 Au2 106.7(2) . . ?
C31 Te4 O3 85.0(2) . . ?
C31 Te4 N4 76.2(3) . . ?
N4 Te4 Au2 86.08(16) . . ?
O4 Te3 N3 164.3(2) 2_665 . ?
C21 Te3 O4 89.1(3) . 2_665 ?
C21 Te3 N3 75.6(3) . . ?
N1 Te1 O2 165.9(2) . 2_656 ?
C1 Te1 O2 90.7(3) . 2_656 ?
C1 Te1 N1 76.1(3) . . ?
N1 O1 Te2 107.3(4) . . ?
N4 O4 Te3 117.4(4) . 2_665 ?
N3 O3 Te4 109.4(4) . . ?
N2 O2 Te1 113.6(4) . 2_656 ?
O1 N1 Te1 123.7(4) . . ?
C3 N1 Te1 115.4(5) . . ?
C3 N1 O1 120.7(6) . . ?
O2 N2 Te2 124.9(4) . . ?
C13 N2 Te2 112.9(5) . . ?
C13 N2 O2 119.4(6) . . ?
O3 N3 Te3 124.9(4) . . ?
C23 N3 Te3 114.9(5) . . ?
C23 N3 O3 119.0(6) . . ?
C32 C31 Te4 113.0(6) . . ?
C32 C31 C35 124.3(7) . . ?
C35 C31 Te4 122.3(5) . . ?
C12 C11 Te2 112.9(6) . . ?
C12 C11 C15 124.7(7) . . ?
C15 C11 Te2 122.1(5) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(7) . . ?
C33 C32 H32 119.0 . . ?
O4 N4 Te4 126.6(5) . . ?
C33 N4 Te4 114.6(5) . . ?
C33 N4 O4 118.3(6) . . ?
N2 C13 C12 114.3(6) . . ?
N2 C13 C14 124.8(7) . . ?
C12 C13 C14 120.8(7) . . ?
C11 C12 C13 121.6(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 121.9(7) . . ?
C27 C26 H26 119.0 . . ?
C22 C21 Te3 114.1(6) . . ?
C22 C21 C25 122.5(7) . . ?
C25 C21 Te3 123.4(5) . . ?
N3 C23 C24 122.5(7) . . ?
N3 C23 C22 113.9(7) . . ?
C22 C23 C24 123.6(7) . . ?
N1 C3 C4 121.6(7) . . ?
N1 C3 C2 113.7(7) . . ?
C2 C3 C4 124.7(7) . . ?
C20 C15 C11 122.3(7) . . ?
C20 C15 C16 120.1(7) . . ?
C16 C15 C11 117.5(7) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(8) . . ?
C40 C39 H39 120.3 . . ?
C5 C1 Te1 121.3(6) . . ?
C2 C1 Te1 113.6(6) . . ?
C2 C1 C5 125.1(7) . . ?
C36 C35 C31 119.0(7) . . ?
C40 C35 C31 121.6(7) . . ?
C40 C35 C36 119.3(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(8) . . ?
C37 C36 H36 120.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 C23 120.9(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C10 C5 C1 121.0(7) . . ?
C6 C5 C1 121.0(7) . . ?
C6 C5 C10 117.9(7) . . ?
C25 C30 H30 120.3 . . ?
C25 C30 C29 119.4(7) . . ?
C29 C30 H30 120.3 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C15 C20 H20 120.3 . . ?
C15 C20 C19 119.5(8) . . ?
C19 C20 H20 120.3 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.6(7) . . ?
C1 C2 H2 119.7 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.5(7) . . ?
C26 C25 C21 120.5(7) . . ?
C26 C25 C30 118.5(8) . . ?
C30 C25 C21 120.7(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(8) . . ?
C7 C6 H6 119.7 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.0(8) . . ?
C37 C38 H38 119.5 . . ?
C16 C17 C18 120.7(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(8) . . ?
C28 C29 H29 119.9 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(8) . . ?
C18 C19 H19 119.5 . . ?
C32 C33 C34 122.0(7) . . ?
N4 C33 C32 113.7(7) . . ?
N4 C33 C34 124.3(7) . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.0(8) . . ?
C27 C28 H28 119.5 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(8) . . ?
C28 C27 H27 120.6 . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.6(8) . . ?
C8 C9 H9 119.2 . . ?
C39 C40 H40 119.7 . . ?
C35 C40 C39 120.6(8) . . ?
C35 C40 H40 119.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(8) . . ?
C8 C7 H7 119.4 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(8) . . ?
C38 C37 H37 120.2 . . ?
C9 C8 H8 120.8 . . ?
C7 C8 C9 118.4(8) . . ?
C7 C8 H8 120.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT232_jw181_1_0m_a        
;
PROBLEM: Hirshfeld Test Diff (M-X) Au2 --Te3_b . 17.0 s.u.
RESPONSE: This alert is due to weak interactions between Au and Te atoms
;
# end Validation Reply Form
