# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc23461j
_database_code_depnum_ccdc_archive 'CCDC 1940446'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.1c12352 2022
loop_
_audit_author_name
_audit_author_address
'Hao Li'
;Anhui university
China
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2021-11-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C228 H246 Au Cu14 P6 S12, F3 Sb'
_chemical_formula_sum            'C228 H246 Au Cu14 F6 P6 S12 Sb'
_chemical_formula_weight         4879.05
_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 0.0181 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Sb Sb -0.0562 5.8946 '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                   19.0776(8)
_cell_length_b                   19.1978(8)
_cell_length_c                   20.2037(8)
_cell_angle_alpha                65.531(3)
_cell_angle_beta                 62.761(3)
_cell_angle_gamma                66.706(3)
_cell_volume                     5791.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29163
_cell_measurement_temperature    230
_cell_measurement_theta_max      69.82
_cell_measurement_theta_min      8.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.5433
_exptl_absorpt_correction_T_min  0.1028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2486
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 30 0.0683
1 15 -4 0.0776
30 0 29 0.0864
-23 -30 -30 0.1008
-10 6 7 0.1412
0 -1 -10 0.0653
-7 -30 6 0.0800
1 14 30 0.0868
-30 -15 -19 0.0907
15 8 10 0.1003

_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37547
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         4.328
_diffrn_ambient_temperature      230
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      '1778 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.819
_reflns_d_resolution_low         10.217
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              13
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -22
_reflns_limit_l_max              24
_reflns_limit_l_min              -23
_reflns_number_gt                15964
_reflns_number_total             18061
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.807
_refine_diff_density_min         -2.837
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         18061
_refine_ls_number_restraints     1438
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1707P)²+25.0197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2462
_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
 F8-F37
 2.5 with sigma of 0.01
 F8-F18
 2.5 with sigma of 0.01
 C036-C02K \\sim C036-C03N \\sim C036-C03O \\sim C02K-C03N \\sim C02K-C03O
 with sigma of 0.04
 C03J-C036 \\sim C03J-C02K \\sim C03J-C03N \\sim C03J-C03O
 with sigma of 0.02
 C01A-C03E \\sim C01A-C03M \\sim C01A-C03P \\sim C03E-C03M \\sim C03M-C03P
 with sigma of 0.04
 C030-C01A \\sim C030-C03E \\sim C030-C03M \\sim C030-C03P
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim
C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim
C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim
C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim
C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim
C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim
C01W \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C024 \\sim C025 \\sim C026 \\sim C027 \\sim C028 \\sim C029 \\sim C02A \\sim
C02B \\sim C02C \\sim C02D \\sim C02E \\sim C02F \\sim C02G \\sim C02H \\sim
C02I \\sim C02J \\sim C02K \\sim C02L \\sim C02M \\sim C02N \\sim C02O \\sim
C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim C02U \\sim C02V \\sim
C02W \\sim C02X \\sim C02Y \\sim C02Z \\sim C030 \\sim C031 \\sim C032 \\sim
C033 \\sim C034 \\sim C035 \\sim C036 \\sim C037 \\sim C038 \\sim C039 \\sim
C03A \\sim C03B \\sim C03C \\sim C03D \\sim C03E \\sim C03F \\sim C03G \\sim
C03H \\sim C03I \\sim C03J \\sim C03K \\sim C03L \\sim C03M \\sim C03N \\sim
C03O \\sim C03P: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F9 \\sim F18 \\sim F27 \\sim F8 \\sim F23 \\sim F37: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C00J) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00L) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01Y) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq,
Uanis(C035) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03P) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F37) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Sb1(0.5) F9(0.5) F18(0.5) F27(0.5) F8(0.5) F23(0.5) F37(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C010(H010), C011(H011), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G),
 C01J(H01J), C01K(H01K), C01L(H01L), C02T(H5), C03I(H03W), C03L(H03Y),
 C03G(H03U), C027(H027), C01N(H01N), C01O(H01O), C01Q(H01Q), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C026(H026), C02A(H02J), C02C(H02N),
 C02E(H02R), C02F(H02S), C02G(H02T), C02H(H02U), C02I(H02V), C02J(H02W),
 C02L(H02X), C02M(H02Y), C02N(H02Z), C02O(H02), C02P(H1), C02Q(H2), C02R(H3),
 C02S(H4), C02U(H6), C02V(H7), C02W(H8), C031(H031), C032(H032), C033(H033),
 C034(H034), C035(H035), C037(H037), C03A(H03G), C03B(H03H), C03H(H03V),
 C03K(H03X)
5.b Fitted hexagon refined as free rotating group:
 C01M(C02T,C03I,C03L,C03G,C027)
5.c Idealised Me refined as rotating group:
 C024(H02A,H02B,H02C), C025(H02D,H02E,H02F), C028(H02G,H02H,H02I), C02B(H02K,
 H02L,H02M), C02D(H02O,H02P,H02Q), C02X(H9,H,HA), C02Y(H10,HB,HC), C02Z(H11,HD,
 HE), C036(H03A,H03B,H03C), C038(H03D,H03E,H03F), C03C(H03I,H03J,H03K),
 C03D(H03L,H03M,H03N), C03E(H03O,H03P,H03Q), C03F(H03R,H03S,H03T), C03M(H03Z,HF,
 HG), C03N(H03,HH,HI), C03O(H12,HJ,HK), C03P(H13,HL,HM)
;
_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
Au01 Au 0.500000 0.500000 0.500000 0.02885(15) Uani 1 2 d S . P . .
Cu02 Cu 0.65907(6) 0.24768(6) 0.54803(6) 0.0300(2) Uani 1 1 d . . . . .
Cu03 Cu 0.49538(7) 0.41240(6) 0.63826(6) 0.0333(3) Uani 1 1 d . . . . .
Cu04 Cu 0.56325(7) 0.56191(6) 0.66307(6) 0.0318(3) Uani 1 1 d . . . . .
Cu05 Cu 0.45305(7) 0.36898(6) 0.53484(6) 0.0326(3) Uani 1 1 d . . . . .
Cu06 Cu 0.38859(7) 0.57244(6) 0.61383(6) 0.0348(3) Uani 1 1 d . . . . .
Cu07 Cu 0.65030(7) 0.45663(6) 0.50902(6) 0.0350(3) Uani 1 1 d . . . . .
Cu08 Cu 0.26759(6) 0.42171(6) 0.70061(6) 0.0322(3) Uani 1 1 d . . . . .
S009 S 0.58341(10) 0.30869(9) 0.47112(9) 0.0274(4) Uani 1 1 d . . . . .
S00A S 0.63066(11) 0.56822(10) 0.53708(10) 0.0301(4) Uani 1 1 d . . . . .
S00B S 0.28187(11) 0.54280(10) 0.61859(10) 0.0313(4) Uani 1 1 d . . . . .
S00C S 0.46256(11) 0.50879(10) 0.69332(9) 0.0315(4) Uani 1 1 d . . . . .
S00D S 0.39871(10) 0.35361(10) 0.66471(10) 0.0305(4) Uani 1 1 d . . . . .
S00E S 0.62786(11) 0.34197(10) 0.60241(10) 0.0327(4) Uani 1 1 d . . . . .
P00F P 0.74715(12) 0.13146(11) 0.55694(12) 0.0347(4) Uani 1 1 d . . . . .
P00G P 0.15499(12) 0.38723(12) 0.78552(11) 0.0385(4) Uani 1 1 d . . . . .
P00H P 0.57761(14) 0.60996(12) 0.73634(11) 0.0378(5) Uani 1 1 d . . . . .
C00J C 0.5882(5) 0.2402(4) 0.4300(4) 0.0325(14) Uani 1 1 d . U . . .
C00K C 0.8367(5) 0.1253(4) 0.5722(5) 0.0357(15) Uani 1 1 d . U . . .
C00L C 0.6614(5) 0.3068(5) 0.6819(4) 0.0355(15) Uani 1 1 d . U . . .
C00M C 0.7210(5) 0.5998(5) 0.4970(4) 0.0351(15) Uani 1 1 d . U . . .
C00N C 0.6243(6) 0.2481(5) 0.3524(5) 0.0422(17) Uani 1 1 d . U . . .
H00N H 0.642575 0.293696 0.318309 0.051 Uiso 1 1 calc R U . . .
C00O C 0.4147(5) 0.2570(5) 0.7307(5) 0.0394(16) Uani 1 1 d . U . . .
C00P C 0.3811(5) 0.3632(5) 0.9492(4) 0.0386(15) Uani 1 1 d . U . . .
C00Q C 0.1908(5) 0.6185(4) 0.6351(4) 0.0364(15) Uani 1 1 d . U . . .
C00R C 0.4278(4) 0.4537(4) 0.7926(4) 0.0302(14) Uani 1 1 d . U . . .
C00S C 0.4600(5) 0.3665(5) 0.9065(5) 0.0440(18) Uani 1 1 d . U . . .
H00S H 0.499125 0.337774 0.930701 0.053 Uiso 1 1 calc R U . . .
C00T C 0.6333(6) 0.5379(5) 0.8020(5) 0.0442(17) Uani 1 1 d . U . . .
C00U C 0.4809(6) 0.6569(5) 0.8014(5) 0.0440(17) Uani 1 1 d . U . . .
C00V C 0.7135(5) 0.3399(5) 0.6837(5) 0.0393(16) Uani 1 1 d . U . . .
H00V H 0.725923 0.386621 0.645353 0.047 Uiso 1 1 calc R U . . .
C00W C 0.1502(5) 0.6581(5) 0.5812(5) 0.0444(18) Uani 1 1 d . U . . .
H00W H 0.174459 0.647136 0.533113 0.053 Uiso 1 1 calc R U . . .
C00X C 0.8348(5) 0.1833(5) 0.5966(5) 0.0442(17) Uani 1 1 d . U . . .
H00X H 0.789654 0.227580 0.599892 0.053 Uiso 1 1 calc R U . . .
C00Y C 0.6407(5) 0.2396(5) 0.7420(5) 0.0451(18) Uani 1 1 d . U . . .
H00Y H 0.603286 0.217783 0.743888 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.0358(5) 0.7297(5) 0.6690(5) 0.0440(17) Uani 1 1 d . U . . .
C010 C 0.7809(5) 0.5606(6) 0.5321(5) 0.0495(19) Uani 1 1 d . U . . .
H010 H 0.774616 0.514787 0.574232 0.059 Uiso 1 1 calc R U . . .
C011 C 0.3465(5) 0.4521(5) 0.8346(4) 0.0382(16) Uani 1 1 d . U . . .
H011 H 0.306746 0.481685 0.811316 0.046 Uiso 1 1 calc R U . . .
C012 C 0.1496(6) 0.2883(6) 0.8001(6) 0.052(2) Uani 1 1 d . U . . .
C013 C 0.6345(6) 0.1887(5) 0.3226(5) 0.0471(18) Uani 1 1 d . U . . .
H013 H 0.660947 0.194570 0.269003 0.056 Uiso 1 1 calc R U . . .
C014 C 0.7359(6) 0.6647(5) 0.4322(5) 0.0443(17) Uani 1 1 d . U . . .
H014 H 0.699217 0.690115 0.405252 0.053 Uiso 1 1 calc R U . . .
C015 C 0.8025(6) 0.6927(6) 0.4066(5) 0.0512(19) Uani 1 1 d . U . . .
H015 H 0.808471 0.738486 0.364269 0.061 Uiso 1 1 calc R U . . .
C016 C 0.6063(5) 0.1218(5) 0.3708(5) 0.0391(15) Uani 1 1 d . U . . .
C017 C 0.0770(7) 0.2678(7) 0.8313(7) 0.063(2) Uani 1 1 d . U . . .
H017 H 0.027146 0.305446 0.845120 0.075 Uiso 1 1 calc R U . . .
C018 C 0.5553(6) 0.1750(5) 0.4795(5) 0.0500(19) Uani 1 1 d . U . . .
H018 H 0.525807 0.170800 0.532545 0.060 Uiso 1 1 calc R U . . .
C019 C 0.4753(6) 0.7177(6) 0.8248(5) 0.0513(19) Uani 1 1 d . U . . .
H019 H 0.521213 0.736507 0.807049 0.062 Uiso 1 1 calc R U . . .
C01A C 0.8619(6) 0.6556(6) 0.4411(6) 0.0540(19) Uani 1 1 d D U . . .
C01B C 0.1315(5) 0.3887(6) 0.8830(5) 0.0493(19) Uani 1 1 d . U . . .
C01C C 0.0765(5) 0.7122(6) 0.5971(5) 0.0473(18) Uani 1 1 d . U . . .
H01C H 0.052078 0.738431 0.559007 0.057 Uiso 1 1 calc R U . . .
C01D C 0.1544(6) 0.6382(5) 0.7041(5) 0.0493(19) Uani 1 1 d . U . . .
H01D H 0.181432 0.615473 0.739960 0.059 Uiso 1 1 calc R U . . .
C01E C 0.0657(5) 0.4522(5) 0.7615(5) 0.0462(18) Uani 1 1 d . U . . .
C01F C 0.8478(6) 0.5879(7) 0.5061(6) 0.059(2) Uani 1 1 d . U . . .
H01F H 0.885528 0.561167 0.531908 0.071 Uiso 1 1 calc R U . . .
C01G C 0.9039(5) 0.0613(5) 0.5665(5) 0.0428(17) Uani 1 1 d . U . . .
H01G H 0.906661 0.021058 0.549689 0.051 Uiso 1 1 calc R U . . .
C01H C 0.6325(6) 0.6867(5) 0.6815(5) 0.0443(17) Uani 1 1 d . U . . .
C01I C 0.7317(6) 0.2344(5) 0.7992(5) 0.0463(17) Uani 1 1 d . U . . .
C01J C 0.4140(6) 0.6287(6) 0.8278(5) 0.0507(19) Uani 1 1 d . U . . .
H01J H 0.418702 0.586773 0.812151 0.061 Uiso 1 1 calc R U . . .
C01K C 0.6272(6) 0.7325(5) 0.6097(5) 0.0513(19) Uani 1 1 d . U . . .
H01K H 0.596061 0.723011 0.590766 0.062 Uiso 1 1 calc R U . . .
C01L C 0.5916(7) 0.5140(6) 0.8817(6) 0.061(2) Uani 1 1 d . U . . .
H01L H 0.535137 0.534464 0.903556 0.073 Uiso 1 1 calc R U . . .
C01M C 0.7093(4) 0.0499(3) 0.6386(4) 0.053(2) Uani 1 1 d G U . . .
C02T C 0.6594(4) 0.0170(4) 0.6336(4) 0.063(2) Uani 1 1 d G U . . .
H5 H 0.643614 0.038216 0.589890 0.075 Uiso 1 1 calc R U . . .
C03I C 0.6327(5) -0.0471(4) 0.6932(5) 0.082(3) Uani 1 1 d G U . . .
H03W H 0.598951 -0.069351 0.689792 0.099 Uiso 1 1 calc R U . . .
C03L C 0.6560(5) -0.0784(4) 0.7578(5) 0.097(3) Uani 1 1 d G U . . .
H03Y H 0.637983 -0.121830 0.798088 0.117 Uiso 1 1 calc R U . . .
C03G C 0.7059(5) -0.0456(5) 0.7628(4) 0.092(3) Uani 1 1 d G U . . .
H03U H 0.721679 -0.066741 0.806484 0.110 Uiso 1 1 calc R U . . .
C027 C 0.7326(4) 0.0186(4) 0.7032(4) 0.068(2) Uani 1 1 d G U . . .
H027 H 0.766343 0.040827 0.706583 0.081 Uiso 1 1 calc R U . . .
C01N C 0.6754(6) 0.2057(6) 0.7981(5) 0.0492(19) Uani 1 1 d . U . . .
H01N H 0.660485 0.160791 0.838063 0.059 Uiso 1 1 calc R U . . .
C01O C 0.0782(6) 0.6913(6) 0.7209(5) 0.052(2) Uani 1 1 d . U . . .
H01O H 0.054120 0.701885 0.769125 0.062 Uiso 1 1 calc R U . . .
C01P C -0.0477(6) 0.7872(6) 0.6887(6) 0.053(2) Uani 1 1 d . U . . .
C01Q C 0.4404(7) 0.1898(6) 0.7080(6) 0.065(2) Uani 1 1 d . U . . .
H01Q H 0.459140 0.193842 0.654986 0.078 Uiso 1 1 calc R U . . .
C01R C 0.6196(6) 0.0546(5) 0.3409(5) 0.0469(18) Uani 1 1 d . U . . .
C01S C 0.3252(5) 0.4064(5) 0.9107(5) 0.0410(17) Uani 1 1 d . U . . .
H01S H 0.270571 0.404073 0.938082 0.049 Uiso 1 1 calc R U . . .
C01T C 0.4852(5) 0.4095(5) 0.8301(5) 0.0397(16) Uani 1 1 d . U . . .
H01T H 0.540451 0.409585 0.802853 0.048 Uiso 1 1 calc R U . . .
C01U C 0.0744(6) 0.4851(6) 0.6841(6) 0.058(2) Uani 1 1 d . U . . .
H01U H 0.125742 0.474526 0.645505 0.070 Uiso 1 1 calc R U . . .
C01V C 0.3530(6) 0.3140(5) 1.0343(5) 0.0446(18) Uani 1 1 d . U . . .
C01W C 0.8981(6) 0.1780(6) 0.6165(6) 0.0526(19) Uani 1 1 d . U . . .
H01W H 0.895475 0.217844 0.633740 0.063 Uiso 1 1 calc R U . . .
C01Y C 0.7149(6) 0.5059(6) 0.7718(6) 0.0529(19) Uani 1 1 d . U . . .
H01Y H 0.741956 0.521813 0.717762 0.064 Uiso 1 1 calc R U . . .
C01Z C 0.1198(6) 0.4605(7) 0.8939(6) 0.057(2) Uani 1 1 d . U . . .
H01Z H 0.124972 0.505763 0.850936 0.069 Uiso 1 1 calc R U . . .
C020 C 0.7471(6) 0.3047(5) 0.7412(5) 0.0437(17) Uani 1 1 d . U . . .
H020 H 0.781317 0.328679 0.741627 0.052 Uiso 1 1 calc R U . . .
C021 C 0.5671(6) 0.1165(5) 0.4488(5) 0.053(2) Uani 1 1 d . U . . .
H021 H 0.547510 0.071624 0.482735 0.064 Uiso 1 1 calc R U . . .
C022 C 0.0780(8) 0.1902(7) 0.8424(7) 0.072(3) Uani 1 1 d . U . . .
H022 H 0.028414 0.175873 0.865542 0.086 Uiso 1 1 calc R U . . .
C023 C 0.0050(7) 0.5351(7) 0.6632(8) 0.073(3) Uani 1 1 d . U . . .
H023 H 0.010550 0.559257 0.610560 0.088 Uiso 1 1 calc R U . . .
C024 C 0.5385(7) 0.0625(7) 0.3359(7) 0.065(3) Uani 1 1 d . U . . .
H02A H 0.495158 0.064348 0.385672 0.097 Uiso 1 1 calc R U . . .
H02B H 0.543189 0.017463 0.322470 0.097 Uiso 1 1 calc R U . . .
H02C H 0.525944 0.110840 0.296335 0.097 Uiso 1 1 calc R U . . .
C025 C 0.2813(7) 0.3680(7) 1.0836(5) 0.060(2) Uani 1 1 d . U . . .
H02D H 0.299950 0.409779 1.080721 0.089 Uiso 1 1 calc R U . . .
H02E H 0.262125 0.336761 1.137210 0.089 Uiso 1 1 calc R U . . .
H02F H 0.237139 0.391244 1.063404 0.089 Uiso 1 1 calc R U . . .
C026 C 0.9639(5) 0.1140(6) 0.6104(6) 0.0492(18) Uani 1 1 d . U . . .
H026 H 1.007048 0.109679 0.623536 0.059 Uiso 1 1 calc R U . . .
C028 C -0.1080(6) 0.7454(7) 0.7593(7) 0.072(3) Uani 1 1 d . U . . .
H02G H -0.161336 0.782356 0.770834 0.107 Uiso 1 1 calc R U . . .
H02H H -0.090361 0.725229 0.803301 0.107 Uiso 1 1 calc R U . . .
H02I H -0.111172 0.701795 0.749057 0.107 Uiso 1 1 calc R U . . .
C029 C 0.7872(6) 0.0983(6) 0.4720(6) 0.0534(19) Uani 1 1 d . U . . .
C02A C 0.4020(7) 0.7506(6) 0.8744(6) 0.058(2) Uani 1 1 d . U . . .
H02J H 0.397579 0.792206 0.890291 0.069 Uiso 1 1 calc R U . . .
C02B C 0.3222(7) 0.2481(6) 1.0408(6) 0.061(2) Uani 1 1 d . U . . .
H02K H 0.280265 0.270980 1.017892 0.092 Uiso 1 1 calc R U . . .
H02L H 0.299688 0.219958 1.095151 0.092 Uiso 1 1 calc R U . . .
H02M H 0.367089 0.211548 1.013641 0.092 Uiso 1 1 calc R U . . .
C02C C 0.9673(6) 0.0561(6) 0.5853(6) 0.0503(19) Uani 1 1 d . U . . .
H02N H 1.013110 0.012505 0.580873 0.060 Uiso 1 1 calc R U . . .
C02D C 0.6846(7) 0.0588(6) 0.2617(6) 0.057(2) Uani 1 1 d . U . . .
H02O H 0.670714 0.110208 0.226085 0.086 Uiso 1 1 calc R U . . .
H02P H 0.688380 0.017753 0.243160 0.086 Uiso 1 1 calc R U . . .
H02Q H 0.736514 0.051173 0.264737 0.086 Uiso 1 1 calc R U . . .
C02E C 0.7180(7) 0.7606(7) 0.6657(7) 0.068(2) Uani 1 1 d . U . . .
H02R H 0.747527 0.771162 0.685606 0.081 Uiso 1 1 calc R U . . .
C02F C 0.7128(8) 0.8076(7) 0.5917(7) 0.072(3) Uani 1 1 d . U . . .
H02S H 0.739984 0.848175 0.561636 0.087 Uiso 1 1 calc R U . . .
C02G C 0.3407(6) 0.6609(6) 0.8767(6) 0.055(2) Uani 1 1 d . U . . .
H02T H 0.294716 0.642244 0.893927 0.066 Uiso 1 1 calc R U . . .
C02H C 0.2226(7) 0.2310(6) 0.7775(8) 0.069(2) Uani 1 1 d . U . . .
H02U H 0.272477 0.244077 0.757109 0.083 Uiso 1 1 calc R U . . .
C02I C 0.6809(6) 0.7003(6) 0.7083(6) 0.057(2) Uani 1 1 d . U . . .
H02V H 0.687500 0.667553 0.755883 0.068 Uiso 1 1 calc R U . . .
C02J C 0.0949(7) 0.3983(9) 1.0287(7) 0.076(3) Uani 1 1 d . U . . .
H02W H 0.082161 0.401261 1.078425 0.092 Uiso 1 1 calc R U . . .
C02K C 0.4168(8) 0.1058(6) 0.8393(6) 0.067(2) Uani 1 1 d D U . . .
C02L C 0.1264(7) 0.3222(8) 0.9466(6) 0.070(2) Uani 1 1 d . U . . .
H02X H 0.135934 0.272849 0.940702 0.084 Uiso 1 1 calc R U . . .
C02M C -0.0126(6) 0.4679(7) 0.8166(7) 0.062(2) Uani 1 1 d . U . . .
H02Y H -0.020996 0.445071 0.869930 0.075 Uiso 1 1 calc R U . . .
C02N C 0.3354(7) 0.7220(6) 0.9003(6) 0.058(2) Uani 1 1 d . U . . .
H02Z H 0.285563 0.744056 0.934510 0.069 Uiso 1 1 calc R U . . .
C02O C 0.8363(7) 0.0016(8) 0.4021(9) 0.077(3) Uani 1 1 d . U . . .
H02 H 0.846915 -0.050706 0.402391 0.092 Uiso 1 1 calc R U . . .
C02P C -0.0679(7) 0.5476(7) 0.7185(8) 0.074(3) Uani 1 1 d . U . . .
H1 H -0.113607 0.579155 0.703897 0.089 Uiso 1 1 calc R U . . .
C02Q C 0.1009(7) 0.4660(8) 0.9660(7) 0.068(2) Uani 1 1 d . U . . .
H2 H 0.092277 0.514718 0.972885 0.082 Uiso 1 1 calc R U . . .
C02R C 0.8067(6) 0.0186(7) 0.4738(8) 0.064(2) Uani 1 1 d . U . . .
H3 H 0.800374 -0.021958 0.520946 0.077 Uiso 1 1 calc R U . . .
C02S C 0.3898(8) 0.2484(6) 0.8074(6) 0.067(2) Uani 1 1 d . U . . .
H4 H 0.374561 0.293239 0.823688 0.080 Uiso 1 1 calc R U . . .
C02U C 0.6674(7) 0.7928(6) 0.5647(7) 0.066(2) Uani 1 1 d . U . . .
H6 H 0.663351 0.823422 0.515733 0.080 Uiso 1 1 calc R U . . .
C02V C 0.7594(7) 0.4505(6) 0.8187(6) 0.061(2) Uani 1 1 d . U . . .
H7 H 0.815939 0.430240 0.797220 0.073 Uiso 1 1 calc R U . . .
C02W C 0.4389(8) 0.1159(6) 0.7627(7) 0.073(3) Uani 1 1 d . U . . .
H8 H 0.453763 0.071468 0.745864 0.088 Uiso 1 1 calc R U . . .
C02X C 0.8378(8) 0.2254(8) 0.8457(7) 0.076(3) Uani 1 1 d . U . . .
H9 H 0.877386 0.227386 0.793602 0.114 Uiso 1 1 calc R U . . .
H H 0.864846 0.192939 0.883211 0.114 Uiso 1 1 calc R U . . .
HA H 0.813344 0.278562 0.851216 0.114 Uiso 1 1 calc R U . . .
C02Y C 0.6427(7) -0.0264(5) 0.3972(7) 0.063(3) Uani 1 1 d . U . . .
H10 H 0.693675 -0.032276 0.401215 0.095 Uiso 1 1 calc R U . . .
HB H 0.649058 -0.067953 0.377940 0.095 Uiso 1 1 calc R U . . .
HC H 0.600151 -0.030136 0.448024 0.095 Uiso 1 1 calc R U . . .
C02Z C 0.4219(7) 0.2770(7) 1.0683(5) 0.062(3) Uani 1 1 d . U . . .
H11 H 0.469936 0.249051 1.034209 0.092 Uiso 1 1 calc R U . . .
HD H 0.404148 0.240249 1.119251 0.092 Uiso 1 1 calc R U . . .
HE H 0.434970 0.318502 1.072725 0.092 Uiso 1 1 calc R U . . .
C030 C 0.9351(6) 0.6857(6) 0.4169(6) 0.069(2) Uani 1 1 d D U . . .
C031 C 0.8491(7) 0.0568(9) 0.3358(8) 0.080(3) Uani 1 1 d . U . . .
H031 H 0.869765 0.043393 0.289345 0.095 Uiso 1 1 calc R U . . .
C032 C -0.0779(7) 0.5175(8) 0.7921(8) 0.072(2) Uani 1 1 d . U . . .
H032 H -0.130007 0.529451 0.829246 0.086 Uiso 1 1 calc R U . . .
C033 C 0.8016(7) 0.1547(8) 0.4000(7) 0.068(2) Uani 1 1 d . U . . .
H033 H 0.789796 0.208092 0.396961 0.081 Uiso 1 1 calc R U . . .
C034 C 0.1070(9) 0.3291(9) 1.0193(8) 0.085(3) Uani 1 1 d . U . . .
H034 H 0.102373 0.284081 1.062594 0.103 Uiso 1 1 calc R U . . .
C035 C 0.3862(9) 0.1758(7) 0.8624(7) 0.077(3) Uani 1 1 d . U . . .
H035 H 0.363374 0.172719 0.915441 0.092 Uiso 1 1 calc R U . . .
C036 C 0.4158(10) -0.0355(6) 0.8714(7) 0.086(4) Uani 1 1 d D U . . .
H03A H 0.369993 -0.016052 0.854024 0.130 Uiso 1 1 calc R U . . .
H03B H 0.410826 -0.084110 0.913497 0.130 Uiso 1 1 calc R U . . .
H03C H 0.466189 -0.045732 0.828641 0.130 Uiso 1 1 calc R U . . .
C037 C 0.6379(8) 0.4576(7) 0.9284(7) 0.074(3) Uani 1 1 d . U . . .
H037 H 0.611730 0.441855 0.982547 0.089 Uiso 1 1 calc R U . . .
C038 C 0.8109(8) 0.1034(7) 0.8583(7) 0.074(3) Uani 1 1 d . U . . .
H03D H 0.862417 0.099400 0.815331 0.112 Uiso 1 1 calc R U . . .
H03E H 0.774242 0.085107 0.852109 0.112 Uiso 1 1 calc R U . . .
H03F H 0.820112 0.071090 0.906753 0.112 Uiso 1 1 calc R U . . .
C039 C 0.7726(7) 0.1904(6) 0.8597(6) 0.057(2) Uani 1 1 d . U . . .
C03A C 0.1475(8) 0.1365(8) 0.8210(9) 0.081(3) Uani 1 1 d . U . . .
H03G H 0.146395 0.084668 0.830263 0.097 Uiso 1 1 calc R U . . .
C03B C 0.2233(9) 0.1569(8) 0.7843(9) 0.082(3) Uani 1 1 d . U . . .
H03H H 0.272334 0.120604 0.765315 0.099 Uiso 1 1 calc R U . . .
C03C C -0.0815(7) 0.8262(7) 0.6234(7) 0.076(3) Uani 1 1 d . U . . .
H03I H -0.081653 0.785902 0.606401 0.114 Uiso 1 1 calc R U . . .
H03J H -0.047815 0.859946 0.580331 0.114 Uiso 1 1 calc R U . . .
H03K H -0.136818 0.857899 0.641804 0.114 Uiso 1 1 calc R U . . .
C03D C -0.0430(9) 0.8526(8) 0.7112(10) 0.093(4) Uani 1 1 d . U . . .
H03L H -0.095773 0.890470 0.722092 0.140 Uiso 1 1 calc R U . . .
H03M H -0.002497 0.879314 0.668684 0.140 Uiso 1 1 calc R U . . .
H03N H -0.027909 0.828912 0.757108 0.140 Uiso 1 1 calc R U . . .
C03E C 0.9333(9) 0.7021(10) 0.4856(8) 0.098(4) Uani 1 1 d D U . . .
H03O H 0.877214 0.719330 0.517936 0.147 Uiso 1 1 calc R U . . .
H03P H 0.960995 0.743201 0.466477 0.147 Uiso 1 1 calc R U . . .
H03Q H 0.960653 0.654157 0.515978 0.147 Uiso 1 1 calc R U . . .
C03F C 0.7063(8) 0.1961(8) 0.9393(6) 0.073(3) Uani 1 1 d . U . . .
H03R H 0.726681 0.157881 0.980301 0.110 Uiso 1 1 calc R U . . .
H03S H 0.658310 0.185139 0.944490 0.110 Uiso 1 1 calc R U . . .
H03T H 0.692138 0.249011 0.943337 0.110 Uiso 1 1 calc R U . . .
C03H C 0.7183(8) 0.4259(7) 0.8975(7) 0.069(2) Uani 1 1 d . U . . .
H03V H 0.746601 0.386630 0.929945 0.082 Uiso 1 1 calc R U . . .
C03J C 0.4163(8) 0.0261(6) 0.8999(7) 0.089(3) Uani 1 1 d D U . . .
C03K C 0.8331(8) 0.1328(9) 0.3329(8) 0.081(3) Uani 1 1 d . U . . .
H03X H 0.843597 0.171398 0.284434 0.097 Uiso 1 1 calc R U . . .
C03M C 0.9301(9) 0.7666(8) 0.3575(8) 0.099(4) Uani 1 1 d D U . . .
H03Z H 0.927628 0.763376 0.311934 0.148 Uiso 1 1 calc R U . . .
HF H 0.977889 0.783990 0.342643 0.148 Uiso 1 1 calc R U . . .
HG H 0.881498 0.804185 0.379815 0.148 Uiso 1 1 calc R U . . .
C03N C 0.4959(11) -0.0051(9) 0.9163(11) 0.122(5) Uani 1 1 d D U . . .
H03 H 0.541795 -0.012628 0.869280 0.183 Uiso 1 1 calc R U . . .
HH H 0.495704 -0.055272 0.956611 0.183 Uiso 1 1 calc R U . . .
HI H 0.500626 0.032702 0.933300 0.183 Uiso 1 1 calc R U . . .
C03O C 0.3474(14) 0.0328(10) 0.9739(10) 0.150(7) Uani 1 1 d D U . . .
H12 H 0.349553 0.071666 0.991434 0.225 Uiso 1 1 calc R U . . .
HJ H 0.351305 -0.018129 1.012924 0.225 Uiso 1 1 calc R U . . .
HK H 0.296230 0.049228 0.965656 0.225 Uiso 1 1 calc R U . . .
C03P C 1.0095(8) 0.6329(9) 0.3741(12) 0.128(6) Uani 1 1 d D U . . .
H13 H 1.019089 0.580062 0.409110 0.192 Uiso 1 1 calc R U . . .
HL H 1.056331 0.653750 0.354329 0.192 Uiso 1 1 calc R U . . .
HM H 1.001225 0.630845 0.331056 0.192 Uiso 1 1 calc R U . . .
Sb1 Sb 0.0964(3) 0.7505(5) 0.92475(17) 0.265(4) Uani 0.5 1 d . . P A 1
F9 F 0.032(2) 0.781(2) 0.870(2) 0.196(12) Uani 0.5 1 d . U P A 1
F18 F 0.164(3) 0.6577(19) 0.872(2) 0.235(16) Uani 0.5 1 d D U P A 1
F27 F 0.150(3) 0.703(3) 0.988(3) 0.29(2) Uani 0.5 1 d . U P A 1
F8 F 0.1744(16) 0.7919(16) 0.8485(17) 0.207(13) Uani 0.5 1 d D U P . .
F23 F 0.053(2) 0.665(3) 0.988(3) 0.239(17) Uani 0.5 1 d . U P . .
F37 F 0.0765(7) 0.8852(9) 0.9261(6) 0.094(5) Uani 0.5 1 d D U 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
Au01 Cu03 2.5766(10) . ?
Au01 Cu03 2.5767(10) 2_666 ?
Au01 Cu05 2.7133(10) 2_666 ?
Au01 Cu05 2.7134(10) . ?
Au01 Cu06 2.7528(11) 2_666 ?
Au01 Cu06 2.7527(11) . ?
Au01 Cu07 2.7227(11) 2_666 ?
Au01 Cu07 2.7227(11) . ?
Cu02 S009 2.2533(19) . ?
Cu02 S00E 2.244(2) . ?
Cu02 P00F 2.194(2) . ?
Cu03 Cu05 3.0385(15) . ?
Cu03 Cu06 2.9236(15) . ?
Cu03 Cu07 3.0591(15) . ?
Cu03 S00C 2.281(2) . ?
Cu03 S00D 2.281(2) . ?
Cu03 S00E 2.275(2) . ?
Cu04 S00A 2.240(2) . ?
Cu04 S00C 2.250(2) . ?
Cu04 P00H 2.195(2) . ?
Cu05 S009 2.282(2) . ?
Cu05 S00A 2.295(2) 2_666 ?
Cu05 S00D 2.271(2) . ?
Cu06 S009 2.3062(19) 2_666 ?
Cu06 S00B 2.274(2) . ?
Cu06 S00C 2.269(2) . ?
Cu07 S00A 2.286(2) . ?
Cu07 S00B 2.293(2) 2_666 ?
Cu07 S00E 2.270(2) . ?
Cu08 S00B 2.2630(19) . ?
Cu08 S00D 2.243(2) . ?
Cu08 P00G 2.192(2) . ?
S009 C00J 1.779(7) . ?
S00A C00M 1.772(7) . ?
S00B C00Q 1.766(8) . ?
S00C C00R 1.778(7) . ?
S00D C00O 1.785(8) . ?
S00E C00L 1.775(8) . ?
P00F C00K 1.823(8) . ?
P00F C01M 1.833(5) . ?
P00F C029 1.804(10) . ?
P00G C012 1.834(10) . ?
P00G C01B 1.819(9) . ?
P00G C01E 1.808(9) . ?
P00H C00T 1.847(9) . ?
P00H C00U 1.841(9) . ?
P00H C01H 1.816(9) . ?
C00J C00N 1.362(11) . ?
C00J C018 1.404(11) . ?
C00K C00X 1.373(12) . ?
C00K C01G 1.380(12) . ?
C00L C00V 1.394(11) . ?
C00L C00Y 1.402(12) . ?
C00M C010 1.411(12) . ?
C00M C014 1.391(11) . ?
C00N H00N 0.9400 . ?
C00N C013 1.410(12) . ?
C00O C01Q 1.379(13) . ?
C00O C02S 1.352(13) . ?
C00P C00S 1.363(12) . ?
C00P C01S 1.398(12) . ?
C00P C01V 1.532(11) . ?
C00Q C00W 1.408(12) . ?
C00Q C01D 1.382(12) . ?
C00R C011 1.393(11) . ?
C00R C01T 1.409(11) . ?
C00S H00S 0.9400 . ?
C00S C01T 1.369(12) . ?
C00T C01L 1.393(13) . ?
C00T C01Y 1.363(14) . ?
C00U C019 1.381(13) . ?
C00U C01J 1.376(13) . ?
C00V H00V 0.9400 . ?
C00V C020 1.381(12) . ?
C00W H00W 0.9400 . ?
C00W C01C 1.366(13) . ?
C00X H00X 0.9400 . ?
C00X C01W 1.395(12) . ?
C00Y H00Y 0.9400 . ?
C00Y C01N 1.371(12) . ?
C00Z C01C 1.412(13) . ?
C00Z C01O 1.400(13) . ?
C00Z C01P 1.518(13) . ?
C010 H010 0.9400 . ?
C010 C01F 1.365(13) . ?
C011 H011 0.9400 . ?
C011 C01S 1.375(11) . ?
C012 C017 1.378(14) . ?
C012 C02H 1.408(15) . ?
C013 H013 0.9400 . ?
C013 C016 1.385(12) . ?
C014 H014 0.9400 . ?
C014 C015 1.371(12) . ?
C015 H015 0.9400 . ?
C015 C01A 1.397(13) . ?
C016 C01R 1.529(11) . ?
C016 C021 1.379(12) . ?
C017 H017 0.9400 . ?
C017 C022 1.406(16) . ?
C018 H018 0.9400 . ?
C018 C021 1.395(12) . ?
C019 H019 0.9400 . ?
C019 C02A 1.378(14) . ?
C01A C01F 1.424(14) . ?
C01A C030 1.516(10) . ?
C01B C01Z 1.399(15) . ?
C01B C02L 1.384(15) . ?
C01C H01C 0.9400 . ?
C01D H01D 0.9400 . ?
C01D C01O 1.389(13) . ?
C01E C01U 1.377(14) . ?
C01E C02M 1.400(14) . ?
C01F H01F 0.9400 . ?
C01G H01G 0.9400 . ?
C01G C02C 1.382(12) . ?
C01H C01K 1.376(13) . ?
C01H C02I 1.406(13) . ?
C01I C01N 1.398(13) . ?
C01I C020 1.403(12) . ?
C01I C039 1.522(12) . ?
C01J H01J 0.9400 . ?
C01J C02G 1.368(14) . ?
C01K H01K 0.9400 . ?
C01K C02U 1.396(14) . ?
C01L H01L 0.9400 . ?
C01L C037 1.414(15) . ?
C01M C02T 1.3900 . ?
C01M C027 1.3900 . ?
C02T H5 0.9400 . ?
C02T C03I 1.3900 . ?
C03I H03W 0.9400 . ?
C03I C03L 1.3900 . ?
C03L H03Y 0.9400 . ?
C03L C03G 1.3900 . ?
C03G H03U 0.9400 . ?
C03G C027 1.3900 . ?
C027 H027 0.9400 . ?
C01N H01N 0.9400 . ?
C01O H01O 0.9400 . ?
C01P C028 1.510(14) . ?
C01P C03C 1.514(15) . ?
C01P C03D 1.547(17) . ?
C01Q H01Q 0.9400 . ?
C01Q C02W 1.393(15) . ?
C01R C024 1.541(14) . ?
C01R C02D 1.504(14) . ?
C01R C02Y 1.536(13) . ?
C01S H01S 0.9400 . ?
C01T H01T 0.9400 . ?
C01U H01U 0.9400 . ?
C01U C023 1.423(15) . ?
C01V C025 1.557(14) . ?
C01V C02B 1.531(13) . ?
C01V C02Z 1.545(13) . ?
C01W H01W 0.9400 . ?
C01W C026 1.366(14) . ?
C01Y H01Y 0.9400 . ?
C01Y C02V 1.391(14) . ?
C01Z H01Z 0.9400 . ?
C01Z C02Q 1.373(15) . ?
C020 H020 0.9400 . ?
C021 H021 0.9400 . ?
C022 H022 0.9400 . ?
C022 C03A 1.331(18) . ?
C023 H023 0.9400 . ?
C023 C02P 1.332(18) . ?
C024 H02A 0.9700 . ?
C024 H02B 0.9700 . ?
C024 H02C 0.9700 . ?
C025 H02D 0.9700 . ?
C025 H02E 0.9700 . ?
C025 H02F 0.9700 . ?
C026 H026 0.9400 . ?
C026 C02C 1.370(14) . ?
C028 H02G 0.9700 . ?
C028 H02H 0.9700 . ?
C028 H02I 0.9700 . ?
C029 C02R 1.413(14) . ?
C029 C033 1.389(16) . ?
C02A H02J 0.9400 . ?
C02A C02N 1.376(16) . ?
C02B H02K 0.9700 . ?
C02B H02L 0.9700 . ?
C02B H02M 0.9700 . ?
C02C H02N 0.9400 . ?
C02D H02O 0.9700 . ?
C02D H02P 0.9700 . ?
C02D H02Q 0.9700 . ?
C02E H02R 0.9400 . ?
C02E C02F 1.417(18) . ?
C02E C02I 1.360(14) . ?
C02F H02S 0.9400 . ?
C02F C02U 1.373(17) . ?
C02G H02T 0.9400 . ?
C02G C02N 1.393(15) . ?
C02H H02U 0.9400 . ?
C02H C03B 1.366(16) . ?
C02I H02V 0.9400 . ?
C02J H02W 0.9400 . ?
C02J C02Q 1.388(18) . ?
C02J C034 1.34(2) . ?
C02K C02W 1.352(16) . ?
C02K C035 1.419(15) . ?
C02K C03J 1.512(12) . ?
C02L H02X 0.9400 . ?
C02L C034 1.391(18) . ?
C02M H02Y 0.9400 . ?
C02M C032 1.393(16) . ?
C02N H02Z 0.9400 . ?
C02O H02 0.9400 . ?
C02O C02R 1.422(17) . ?
C02O C031 1.31(2) . ?
C02P H1 0.9400 . ?
C02P C032 1.303(18) . ?
C02Q H2 0.9400 . ?
C02R H3 0.9400 . ?
C02S H4 0.9400 . ?
C02S C035 1.380(16) . ?
C02U H6 0.9400 . ?
C02V H7 0.9400 . ?
C02V C03H 1.378(16) . ?
C02W H8 0.9400 . ?
C02X H9 0.9700 . ?
C02X H 0.9700 . ?
C02X HA 0.9700 . ?
C02X C039 1.504(16) . ?
C02Y H10 0.9700 . ?
C02Y HB 0.9700 . ?
C02Y HC 0.9700 . ?
C02Z H11 0.9700 . ?
C02Z HD 0.9700 . ?
C02Z HE 0.9700 . ?
C030 C03E 1.529(12) . ?
C030 C03M 1.519(12) . ?
C030 C03P 1.502(13) . ?
C031 H031 0.9400 . ?
C031 C03K 1.348(19) . ?
C032 H032 0.9400 . ?
C033 H033 0.9400 . ?
C033 C03K 1.379(16) . ?
C034 H034 0.9400 . ?
C035 H035 0.9400 . ?
C036 H03A 0.9700 . ?
C036 H03B 0.9700 . ?
C036 H03C 0.9700 . ?
C036 C03J 1.520(12) . ?
C037 H037 0.9400 . ?
C037 C03H 1.346(17) . ?
C038 H03D 0.9700 . ?
C038 H03E 0.9700 . ?
C038 H03F 0.9700 . ?
C038 C039 1.542(16) . ?
C039 C03F 1.541(15) . ?
C03A H03G 0.9400 . ?
C03A C03B 1.422(18) . ?
C03B H03H 0.9400 . ?
C03C H03I 0.9700 . ?
C03C H03J 0.9700 . ?
C03C H03K 0.9700 . ?
C03D H03L 0.9700 . ?
C03D H03M 0.9700 . ?
C03D H03N 0.9700 . ?
C03E H03O 0.9700 . ?
C03E H03P 0.9700 . ?
C03E H03Q 0.9700 . ?
C03F H03R 0.9700 . ?
C03F H03S 0.9700 . ?
C03F H03T 0.9700 . ?
C03H H03V 0.9400 . ?
C03J C03N 1.533(14) . ?
C03J C03O 1.486(14) . ?
C03K H03X 0.9400 . ?
C03M H03Z 0.9700 . ?
C03M HF 0.9700 . ?
C03M HG 0.9700 . ?
C03N H03 0.9700 . ?
C03N HH 0.9700 . ?
C03N HI 0.9700 . ?
C03O H12 0.9700 . ?
C03O HJ 0.9700 . ?
C03O HK 0.9700 . ?
C03P H13 0.9700 . ?
C03P HL 0.9700 . ?
C03P HM 0.9700 . ?
Sb1 F9 1.80(3) . ?
Sb1 F18 2.11(3) . ?
Sb1 F27 1.73(5) . ?
Sb1 F8 1.74(3) . ?
Sb1 F23 1.84(4) . ?
Sb1 F37 2.471(19) . ?

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
Cu03 Au01 Cu03 180.0 . 2_666 ?
Cu03 Au01 Cu05 70.06(3) 2_666 2_666 ?
Cu03 Au01 Cu05 109.94(3) 2_666 . ?
Cu03 Au01 Cu05 109.94(3) . 2_666 ?
Cu03 Au01 Cu05 70.06(3) . . ?
Cu03 Au01 Cu06 113.55(3) . 2_666 ?
Cu03 Au01 Cu06 113.55(3) 2_666 . ?
Cu03 Au01 Cu06 66.45(3) . . ?
Cu03 Au01 Cu06 66.45(3) 2_666 2_666 ?
Cu03 Au01 Cu07 70.46(3) 2_666 2_666 ?
Cu03 Au01 Cu07 109.54(3) 2_666 . ?
Cu03 Au01 Cu07 70.46(3) . . ?
Cu03 Au01 Cu07 109.55(3) . 2_666 ?
Cu05 Au01 Cu05 180.0 2_666 . ?
Cu05 Au01 Cu06 74.69(3) 2_666 . ?
Cu05 Au01 Cu06 105.31(3) 2_666 2_666 ?
Cu05 Au01 Cu06 74.69(3) . 2_666 ?
Cu05 Au01 Cu06 105.31(3) . . ?
Cu05 Au01 Cu07 70.33(3) 2_666 . ?
Cu05 Au01 Cu07 109.67(3) . . ?
Cu05 Au01 Cu07 70.33(3) . 2_666 ?
Cu05 Au01 Cu07 109.67(3) 2_666 2_666 ?
Cu06 Au01 Cu06 180.0 . 2_666 ?
Cu07 Au01 Cu06 108.70(3) 2_666 2_666 ?
Cu07 Au01 Cu06 108.70(3) . . ?
Cu07 Au01 Cu06 71.30(3) . 2_666 ?
Cu07 Au01 Cu06 71.30(3) 2_666 . ?
Cu07 Au01 Cu07 180.0 . 2_666 ?
S00E Cu02 S009 101.07(7) . . ?
P00F Cu02 S009 128.20(8) . . ?
P00F Cu02 S00E 130.51(8) . . ?
Au01 Cu03 Cu05 57.08(3) . . ?
Au01 Cu03 Cu06 59.67(3) . . ?
Au01 Cu03 Cu07 57.01(3) . . ?
Cu05 Cu03 Cu07 93.57(4) . . ?
Cu06 Cu03 Cu05 93.56(4) . . ?
Cu06 Cu03 Cu07 96.07(4) . . ?
S00C Cu03 Au01 99.04(6) . . ?
S00C Cu03 Cu05 143.10(7) . . ?
S00C Cu03 Cu06 49.84(5) . . ?
S00C Cu03 Cu07 94.83(6) . . ?
S00C Cu03 S00D 120.13(8) . . ?
S00D Cu03 Au01 97.45(6) . . ?
S00D Cu03 Cu05 47.98(5) . . ?
S00D Cu03 Cu06 94.10(6) . . ?
S00D Cu03 Cu07 140.79(7) . . ?
S00E Cu03 Au01 95.82(6) . . ?
S00E Cu03 Cu05 94.41(6) . . ?
S00E Cu03 Cu06 143.22(7) . . ?
S00E Cu03 Cu07 47.63(5) . . ?
S00E Cu03 S00C 117.41(8) . . ?
S00E Cu03 S00D 117.49(8) . . ?
S00A Cu04 S00C 102.10(7) . . ?
P00H Cu04 S00A 130.10(8) . . ?
P00H Cu04 S00C 127.26(8) . . ?
Au01 Cu05 Cu03 52.86(3) . . ?
S009 Cu05 Au01 90.43(5) . . ?
S009 Cu05 Cu03 96.12(6) . . ?
S009 Cu05 S00A 115.31(7) . 2_666 ?
S00A Cu05 Au01 94.45(5) 2_666 . ?
S00A Cu05 Cu03 135.64(6) 2_666 . ?
S00D Cu05 Au01 93.95(5) . . ?
S00D Cu05 Cu03 48.28(5) . . ?
S00D Cu05 S009 124.47(8) . . ?
S00D Cu05 S00A 119.44(8) . 2_666 ?
Au01 Cu06 Cu03 53.89(3) . . ?
S009 Cu06 Au01 88.95(5) 2_666 . ?
S009 Cu06 Cu03 130.84(7) 2_666 . ?
S00B Cu06 Au01 93.60(6) . . ?
S00B Cu06 Cu03 98.18(6) . . ?
S00B Cu06 S009 117.12(7) . 2_666 ?
S00C Cu06 Au01 94.42(6) . . ?
S00C Cu06 Cu03 50.21(5) . . ?
S00C Cu06 S009 113.72(7) . 2_666 ?
S00C Cu06 S00B 128.60(8) . . ?
Au01 Cu07 Cu03 52.54(3) . . ?
S00A Cu07 Au01 94.39(6) . . ?
S00A Cu07 Cu03 95.80(6) . . ?
S00A Cu07 S00B 116.46(7) . 2_666 ?
S00B Cu07 Au01 93.97(6) 2_666 . ?
S00B Cu07 Cu03 136.18(6) 2_666 . ?
S00E Cu07 Au01 92.02(6) . . ?
S00E Cu07 Cu03 47.75(6) . . ?
S00E Cu07 S00A 122.64(8) . . ?
S00E Cu07 S00B 119.83(8) . 2_666 ?
S00D Cu08 S00B 98.91(7) . . ?
P00G Cu08 S00B 128.13(9) . . ?
P00G Cu08 S00D 132.94(8) . . ?
Cu02 S009 Cu05 112.05(8) . . ?
Cu02 S009 Cu06 112.23(8) . 2_666 ?
Cu05 S009 Cu06 92.55(7) . 2_666 ?
C00J S009 Cu02 109.5(2) . . ?
C00J S009 Cu05 112.9(3) . . ?
C00J S009 Cu06 116.7(3) . 2_666 ?
Cu04 S00A Cu05 112.76(8) . 2_666 ?
Cu04 S00A Cu07 113.64(8) . . ?
Cu07 S00A Cu05 86.23(7) . 2_666 ?
C00M S00A Cu04 113.4(3) . . ?
C00M S00A Cu05 115.2(3) . 2_666 ?
C00M S00A Cu07 112.9(3) . . ?
Cu06 S00B Cu07 88.67(7) . 2_666 ?
Cu08 S00B Cu06 112.03(8) . . ?
Cu08 S00B Cu07 113.25(8) . 2_666 ?
C00Q S00B Cu06 112.8(3) . . ?
C00Q S00B Cu07 114.2(3) . 2_666 ?
C00Q S00B Cu08 113.5(3) . . ?
Cu04 S00C Cu03 116.78(9) . . ?
Cu04 S00C Cu06 114.65(8) . . ?
Cu06 S00C Cu03 79.95(7) . . ?
C00R S00C Cu03 98.6(2) . . ?
C00R S00C Cu04 113.3(2) . . ?
C00R S00C Cu06 126.5(3) . . ?
Cu05 S00D Cu03 83.74(7) . . ?
Cu08 S00D Cu03 118.15(8) . . ?
Cu08 S00D Cu05 111.31(8) . . ?
C00O S00D Cu03 109.8(3) . . ?
C00O S00D Cu05 119.7(3) . . ?
C00O S00D Cu08 111.8(3) . . ?
Cu02 S00E Cu03 116.91(8) . . ?
Cu02 S00E Cu07 110.23(8) . . ?
Cu07 S00E Cu03 84.61(7) . . ?
C00L S00E Cu02 113.1(3) . . ?
C00L S00E Cu03 108.8(3) . . ?
C00L S00E Cu07 120.5(3) . . ?
C00K P00F Cu02 115.0(3) . . ?
C00K P00F C01M 101.3(3) . . ?
C01M P00F Cu02 115.7(2) . . ?
C029 P00F Cu02 113.5(3) . . ?
C029 P00F C00K 104.9(4) . . ?
C029 P00F C01M 105.0(4) . . ?
C012 P00G Cu08 117.0(3) . . ?
C01B P00G Cu08 113.8(3) . . ?
C01B P00G C012 103.7(5) . . ?
C01E P00G Cu08 113.0(3) . . ?
C01E P00G C012 103.6(4) . . ?
C01E P00G C01B 104.5(4) . . ?
C00T P00H Cu04 115.8(3) . . ?
C00U P00H Cu04 114.3(3) . . ?
C00U P00H C00T 103.8(4) . . ?
C01H P00H Cu04 113.6(3) . . ?
C01H P00H C00T 103.9(4) . . ?
C01H P00H C00U 104.0(4) . . ?
C00N C00J S009 122.1(6) . . ?
C00N C00J C018 119.0(7) . . ?
C018 C00J S009 118.9(6) . . ?
C00X C00K P00F 118.9(6) . . ?
C00X C00K C01G 118.5(7) . . ?
C01G C00K P00F 122.4(6) . . ?
C00V C00L S00E 122.1(6) . . ?
C00V C00L C00Y 118.5(7) . . ?
C00Y C00L S00E 119.2(6) . . ?
C010 C00M S00A 120.5(6) . . ?
C014 C00M S00A 122.8(6) . . ?
C014 C00M C010 116.7(7) . . ?
C00J C00N H00N 119.6 . . ?
C00J C00N C013 120.7(7) . . ?
C013 C00N H00N 119.6 . . ?
C01Q C00O S00D 121.7(7) . . ?
C02S C00O S00D 119.8(7) . . ?
C02S C00O C01Q 117.8(8) . . ?
C00S C00P C01S 116.4(7) . . ?
C00S C00P C01V 123.2(8) . . ?
C01S C00P C01V 120.4(7) . . ?
C00W C00Q S00B 122.0(6) . . ?
C01D C00Q S00B 120.5(6) . . ?
C01D C00Q C00W 117.5(8) . . ?
C011 C00R S00C 122.8(6) . . ?
C011 C00R C01T 118.7(7) . . ?
C01T C00R S00C 118.5(6) . . ?
C00P C00S H00S 118.4 . . ?
C00P C00S C01T 123.2(8) . . ?
C01T C00S H00S 118.4 . . ?
C01L C00T P00H 120.2(7) . . ?
C01Y C00T P00H 119.6(7) . . ?
C01Y C00T C01L 120.2(9) . . ?
C019 C00U P00H 121.6(7) . . ?
C01J C00U P00H 118.2(7) . . ?
C01J C00U C019 120.3(9) . . ?
C00L C00V H00V 119.7 . . ?
C020 C00V C00L 120.5(7) . . ?
C020 C00V H00V 119.7 . . ?
C00Q C00W H00W 119.2 . . ?
C01C C00W C00Q 121.6(8) . . ?
C01C C00W H00W 119.2 . . ?
C00K C00X H00X 119.2 . . ?
C00K C00X C01W 121.6(8) . . ?
C01W C00X H00X 119.2 . . ?
C00L C00Y H00Y 120.3 . . ?
C01N C00Y C00L 119.5(8) . . ?
C01N C00Y H00Y 120.3 . . ?
C01C C00Z C01P 122.5(8) . . ?
C01O C00Z C01C 115.4(8) . . ?
C01O C00Z C01P 122.1(8) . . ?
C00M C010 H010 119.3 . . ?
C01F C010 C00M 121.5(8) . . ?
C01F C010 H010 119.3 . . ?
C00R C011 H011 120.5 . . ?
C01S C011 C00R 119.0(7) . . ?
C01S C011 H011 120.5 . . ?
C017 C012 P00G 122.9(8) . . ?
C017 C012 C02H 118.3(9) . . ?
C02H C012 P00G 118.9(7) . . ?
C00N C013 H013 119.4 . . ?
C016 C013 C00N 121.3(8) . . ?
C016 C013 H013 119.4 . . ?
C00M C014 H014 119.1 . . ?
C015 C014 C00M 121.9(8) . . ?
C015 C014 H014 119.1 . . ?
C014 C015 H015 118.8 . . ?
C014 C015 C01A 122.3(9) . . ?
C01A C015 H015 118.8 . . ?
C013 C016 C01R 122.6(8) . . ?
C021 C016 C013 117.0(7) . . ?
C021 C016 C01R 120.4(7) . . ?
C012 C017 H017 120.3 . . ?
C012 C017 C022 119.4(11) . . ?
C022 C017 H017 120.3 . . ?
C00J C018 H018 120.5 . . ?
C021 C018 C00J 119.0(8) . . ?
C021 C018 H018 120.5 . . ?
C00U C019 H019 120.1 . . ?
C02A C019 C00U 119.8(10) . . ?
C02A C019 H019 120.1 . . ?
C015 C01A C01F 115.7(8) . . ?
C015 C01A C030 124.4(9) . . ?
C01F C01A C030 119.8(8) . . ?
C01Z C01B P00G 118.3(7) . . ?
C02L C01B P00G 123.4(8) . . ?
C02L C01B C01Z 118.3(9) . . ?
C00W C01C C00Z 122.0(8) . . ?
C00W C01C H01C 119.0 . . ?
C00Z C01C H01C 119.0 . . ?
C00Q C01D H01D 119.7 . . ?
C00Q C01D C01O 120.5(8) . . ?
C01O C01D H01D 119.7 . . ?
C01U C01E P00G 117.9(7) . . ?
C01U C01E C02M 118.0(9) . . ?
C02M C01E P00G 124.0(8) . . ?
C010 C01F C01A 121.9(9) . . ?
C010 C01F H01F 119.1 . . ?
C01A C01F H01F 119.1 . . ?
C00K C01G H01G 119.9 . . ?
C00K C01G C02C 120.3(8) . . ?
C02C C01G H01G 119.9 . . ?
C01K C01H P00H 117.9(7) . . ?
C01K C01H C02I 118.9(8) . . ?
C02I C01H P00H 123.2(7) . . ?
C01N C01I C020 115.5(8) . . ?
C01N C01I C039 120.9(8) . . ?
C020 C01I C039 123.7(8) . . ?
C00U C01J H01J 119.6 . . ?
C02G C01J C00U 120.8(9) . . ?
C02G C01J H01J 119.6 . . ?
C01H C01K H01K 119.6 . . ?
C01H C01K C02U 120.9(10) . . ?
C02U C01K H01K 119.6 . . ?
C00T C01L H01L 121.4 . . ?
C00T C01L C037 117.1(10) . . ?
C037 C01L H01L 121.4 . . ?
C02T C01M P00F 118.8(3) . . ?
C02T C01M C027 120.0 . . ?
C027 C01M P00F 121.1(3) . . ?
C01M C02T H5 120.0 . . ?
C01M C02T C03I 120.0 . . ?
C03I C02T H5 120.0 . . ?
C02T C03I H03W 120.0 . . ?
C03L C03I C02T 120.0 . . ?
C03L C03I H03W 120.0 . . ?
C03I C03L H03Y 120.0 . . ?
C03G C03L C03I 120.0 . . ?
C03G C03L H03Y 120.0 . . ?
C03L C03G H03U 120.0 . . ?
C027 C03G C03L 120.0 . . ?
C027 C03G H03U 120.0 . . ?
C01M C027 H027 120.0 . . ?
C03G C027 C01M 120.0 . . ?
C03G C027 H027 120.0 . . ?
C00Y C01N C01I 123.6(8) . . ?
C00Y C01N H01N 118.2 . . ?
C01I C01N H01N 118.2 . . ?
C00Z C01O H01O 118.6 . . ?
C01D C01O C00Z 122.9(8) . . ?
C01D C01O H01O 118.6 . . ?
C00Z C01P C03D 109.1(9) . . ?
C028 C01P C00Z 110.1(8) . . ?
C028 C01P C03D 106.1(10) . . ?
C03C C01P C00Z 114.2(8) . . ?
C03C C01P C028 108.4(9) . . ?
C03C C01P C03D 108.5(10) . . ?
C00O C01Q H01Q 119.6 . . ?
C00O C01Q C02W 120.8(10) . . ?
C02W C01Q H01Q 119.6 . . ?
C016 C01R C024 107.5(7) . . ?
C016 C01R C02Y 111.0(7) . . ?
C02D C01R C016 111.9(7) . . ?
C02D C01R C024 108.8(8) . . ?
C02D C01R C02Y 109.1(8) . . ?
C02Y C01R C024 108.4(8) . . ?
C00P C01S H01S 118.4 . . ?
C011 C01S C00P 123.1(7) . . ?
C011 C01S H01S 118.4 . . ?
C00R C01T H01T 120.2 . . ?
C00S C01T C00R 119.6(7) . . ?
C00S C01T H01T 120.2 . . ?
C01E C01U H01U 120.3 . . ?
C01E C01U C023 119.4(10) . . ?
C023 C01U H01U 120.3 . . ?
C00P C01V C025 109.1(7) . . ?
C00P C01V C02B 109.3(7) . . ?
C00P C01V C02Z 112.3(7) . . ?
C02B C01V C025 108.3(8) . . ?
C02B C01V C02Z 109.3(8) . . ?
C02Z C01V C025 108.4(8) . . ?
C00X C01W H01W 120.6 . . ?
C026 C01W C00X 118.8(9) . . ?
C026 C01W H01W 120.6 . . ?
C00T C01Y H01Y 119.1 . . ?
C00T C01Y C02V 121.8(10) . . ?
C02V C01Y H01Y 119.1 . . ?
C01B C01Z H01Z 119.3 . . ?
C02Q C01Z C01B 121.3(11) . . ?
C02Q C01Z H01Z 119.3 . . ?
C00V C020 C01I 122.2(8) . . ?
C00V C020 H020 118.9 . . ?
C01I C020 H020 118.9 . . ?
C016 C021 C018 122.8(8) . . ?
C016 C021 H021 118.6 . . ?
C018 C021 H021 118.6 . . ?
C017 C022 H022 119.2 . . ?
C03A C022 C017 121.6(11) . . ?
C03A C022 H022 119.2 . . ?
C01U C023 H023 120.1 . . ?
C02P C023 C01U 119.7(12) . . ?
C02P C023 H023 120.1 . . ?
C01R C024 H02A 109.5 . . ?
C01R C024 H02B 109.5 . . ?
C01R C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
C01V C025 H02D 109.5 . . ?
C01V C025 H02E 109.5 . . ?
C01V C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C01W C026 H026 119.8 . . ?
C01W C026 C02C 120.4(8) . . ?
C02C C026 H026 119.8 . . ?
C01P C028 H02G 109.5 . . ?
C01P C028 H02H 109.5 . . ?
C01P C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C02R C029 P00F 124.4(9) . . ?
C033 C029 P00F 117.7(8) . . ?
C033 C029 C02R 117.9(10) . . ?
C019 C02A H02J 120.3 . . ?
C02N C02A C019 119.4(9) . . ?
C02N C02A H02J 120.3 . . ?
C01V C02B H02K 109.5 . . ?
C01V C02B H02L 109.5 . . ?
C01V C02B H02M 109.5 . . ?
H02K C02B H02L 109.5 . . ?
H02K C02B H02M 109.5 . . ?
H02L C02B H02M 109.5 . . ?
C01G C02C H02N 119.8 . . ?
C026 C02C C01G 120.5(8) . . ?
C026 C02C H02N 119.8 . . ?
C01R C02D H02O 109.5 . . ?
C01R C02D H02P 109.5 . . ?
C01R C02D H02Q 109.5 . . ?
H02O C02D H02P 109.5 . . ?
H02O C02D H02Q 109.5 . . ?
H02P C02D H02Q 109.5 . . ?
C02F C02E H02R 119.7 . . ?
C02I C02E H02R 119.7 . . ?
C02I C02E C02F 120.7(10) . . ?
C02E C02F H02S 120.6 . . ?
C02U C02F C02E 118.8(10) . . ?
C02U C02F H02S 120.6 . . ?
C01J C02G H02T 120.7 . . ?
C01J C02G C02N 118.7(10) . . ?
C02N C02G H02T 120.7 . . ?
C012 C02H H02U 118.9 . . ?
C03B C02H C012 122.2(11) . . ?
C03B C02H H02U 118.9 . . ?
C01H C02I H02V 119.8 . . ?
C02E C02I C01H 120.4(10) . . ?
C02E C02I H02V 119.8 . . ?
C02Q C02J H02W 119.6 . . ?
C034 C02J H02W 119.6 . . ?
C034 C02J C02Q 120.9(12) . . ?
C02W C02K C035 116.2(9) . . ?
C02W C02K C03J 123.5(9) . . ?
C035 C02K C03J 120.1(10) . . ?
C01B C02L H02X 120.3 . . ?
C01B C02L C034 119.5(13) . . ?
C034 C02L H02X 120.3 . . ?
C01E C02M H02Y 120.2 . . ?
C032 C02M C01E 119.6(11) . . ?
C032 C02M H02Y 120.2 . . ?
C02A C02N C02G 121.1(10) . . ?
C02A C02N H02Z 119.5 . . ?
C02G C02N H02Z 119.5 . . ?
C02R C02O H02 119.2 . . ?
C031 C02O H02 119.2 . . ?
C031 C02O C02R 121.6(12) . . ?
C023 C02P H1 118.9 . . ?
C032 C02P C023 122.2(12) . . ?
C032 C02P H1 118.9 . . ?
C01Z C02Q C02J 118.7(12) . . ?
C01Z C02Q H2 120.7 . . ?
C02J C02Q H2 120.7 . . ?
C029 C02R C02O 118.0(12) . . ?
C029 C02R H3 121.0 . . ?
C02O C02R H3 121.0 . . ?
C00O C02S H4 119.0 . . ?
C00O C02S C035 122.0(9) . . ?
C035 C02S H4 119.0 . . ?
C01K C02U H6 119.9 . . ?
C02F C02U C01K 120.3(11) . . ?
C02F C02U H6 119.9 . . ?
C01Y C02V H7 120.9 . . ?
C03H C02V C01Y 118.3(11) . . ?
C03H C02V H7 120.9 . . ?
C01Q C02W H8 118.9 . . ?
C02K C02W C01Q 122.2(10) . . ?
C02K C02W H8 118.9 . . ?
H9 C02X H 109.5 . . ?
H9 C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
C039 C02X H9 109.5 . . ?
C039 C02X H 109.5 . . ?
C039 C02X HA 109.5 . . ?
C01R C02Y H10 109.5 . . ?
C01R C02Y HB 109.5 . . ?
C01R C02Y HC 109.5 . . ?
H10 C02Y HB 109.5 . . ?
H10 C02Y HC 109.5 . . ?
HB C02Y HC 109.5 . . ?
C01V C02Z H11 109.5 . . ?
C01V C02Z HD 109.5 . . ?
C01V C02Z HE 109.5 . . ?
H11 C02Z HD 109.5 . . ?
H11 C02Z HE 109.5 . . ?
HD C02Z HE 109.5 . . ?
C01A C030 C03E 109.8(8) . . ?
C01A C030 C03M 111.4(9) . . ?
C03M C030 C03E 102.8(10) . . ?
C03P C030 C01A 108.3(9) . . ?
C03P C030 C03E 120.3(13) . . ?
C03P C030 C03M 104.1(10) . . ?
C02O C031 H031 119.5 . . ?
C02O C031 C03K 121.1(12) . . ?
C03K C031 H031 119.5 . . ?
C02M C032 H032 119.5 . . ?
C02P C032 C02M 121.1(12) . . ?
C02P C032 H032 119.5 . . ?
C029 C033 H033 119.8 . . ?
C03K C033 C029 120.4(12) . . ?
C03K C033 H033 119.8 . . ?
C02J C034 C02L 121.3(13) . . ?
C02J C034 H034 119.4 . . ?
C02L C034 H034 119.4 . . ?
C02K C035 H035 119.8 . . ?
C02S C035 C02K 120.5(10) . . ?
C02S C035 H035 119.8 . . ?
H03A C036 H03B 109.5 . . ?
H03A C036 H03C 109.5 . . ?
H03B C036 H03C 109.5 . . ?
C03J C036 H03A 109.5 . . ?
C03J C036 H03B 109.5 . . ?
C03J C036 H03C 109.5 . . ?
C01L C037 H037 119.0 . . ?
C03H C037 C01L 121.9(11) . . ?
C03H C037 H037 119.0 . . ?
H03D C038 H03E 109.5 . . ?
H03D C038 H03F 109.5 . . ?
H03E C038 H03F 109.5 . . ?
C039 C038 H03D 109.5 . . ?
C039 C038 H03E 109.5 . . ?
C039 C038 H03F 109.5 . . ?
C01I C039 C038 108.7(8) . . ?
C01I C039 C03F 107.4(9) . . ?
C02X C039 C01I 112.7(8) . . ?
C02X C039 C038 109.0(10) . . ?
C02X C039 C03F 108.2(10) . . ?
C03F C039 C038 110.8(9) . . ?
C022 C03A H03G 119.7 . . ?
C022 C03A C03B 120.5(12) . . ?
C03B C03A H03G 119.7 . . ?
C02H C03B C03A 117.7(13) . . ?
C02H C03B H03H 121.1 . . ?
C03A C03B H03H 121.1 . . ?
C01P C03C H03I 109.5 . . ?
C01P C03C H03J 109.5 . . ?
C01P C03C H03K 109.5 . . ?
H03I C03C H03J 109.5 . . ?
H03I C03C H03K 109.5 . . ?
H03J C03C H03K 109.5 . . ?
C01P C03D H03L 109.5 . . ?
C01P C03D H03M 109.5 . . ?
C01P C03D H03N 109.5 . . ?
H03L C03D H03M 109.5 . . ?
H03L C03D H03N 109.5 . . ?
H03M C03D H03N 109.5 . . ?
C030 C03E H03O 109.5 . . ?
C030 C03E H03P 109.5 . . ?
C030 C03E H03Q 109.5 . . ?
H03O C03E H03P 109.5 . . ?
H03O C03E H03Q 109.5 . . ?
H03P C03E H03Q 109.5 . . ?
C039 C03F H03R 109.5 . . ?
C039 C03F H03S 109.5 . . ?
C039 C03F H03T 109.5 . . ?
H03R C03F H03S 109.5 . . ?
H03R C03F H03T 109.5 . . ?
H03S C03F H03T 109.5 . . ?
C02V C03H H03V 119.7 . . ?
C037 C03H C02V 120.6(10) . . ?
C037 C03H H03V 119.7 . . ?
C02K C03J C036 112.5(9) . . ?
C02K C03J C03N 108.4(10) . . ?
C036 C03J C03N 105.5(11) . . ?
C03O C03J C02K 111.3(10) . . ?
C03O C03J C036 110.9(12) . . ?
C03O C03J C03N 108.0(15) . . ?
C031 C03K C033 120.9(14) . . ?
C031 C03K H03X 119.6 . . ?
C033 C03K H03X 119.6 . . ?
C030 C03M H03Z 109.5 . . ?
C030 C03M HF 109.5 . . ?
C030 C03M HG 109.5 . . ?
H03Z C03M HF 109.5 . . ?
H03Z C03M HG 109.5 . . ?
HF C03M HG 109.5 . . ?
C03J C03N H03 109.5 . . ?
C03J C03N HH 109.5 . . ?
C03J C03N HI 109.5 . . ?
H03 C03N HH 109.5 . . ?
H03 C03N HI 109.5 . . ?
HH C03N HI 109.5 . . ?
C03J C03O H12 109.5 . . ?
C03J C03O HJ 109.5 . . ?
C03J C03O HK 109.5 . . ?
H12 C03O HJ 109.5 . . ?
H12 C03O HK 109.5 . . ?
HJ C03O HK 109.5 . . ?
C030 C03P H13 109.5 . . ?
C030 C03P HL 109.5 . . ?
C030 C03P HM 109.5 . . ?
H13 C03P HL 109.5 . . ?
H13 C03P HM 109.5 . . ?
HL C03P HM 109.5 . . ?
F9 Sb1 F18 86.5(16) . . ?
F9 Sb1 F23 89.7(19) . . ?
F9 Sb1 F37 95.2(13) . . ?
F18 Sb1 F37 149.6(10) . . ?
F27 Sb1 F9 167(2) . . ?
F27 Sb1 F18 88(2) . . ?
F27 Sb1 F23 78(2) . . ?
F27 Sb1 F37 95(2) . . ?
F8 Sb1 F9 96.1(16) . . ?
F8 Sb1 F18 80.0(9) . . ?
F8 Sb1 F27 94(2) . . ?
F8 Sb1 F23 151.2(16) . . ?
F8 Sb1 F37 69.7(6) . . ?
F23 Sb1 F18 72.3(17) . . ?
F23 Sb1 F37 137.9(14) . . ?

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
Cu02 S009 C00J C00N -114.0(7) . . . . ?
Cu02 S009 C00J C018 64.5(7) . . . . ?
Cu02 S00E C00L C00V 122.6(6) . . . . ?
Cu02 S00E C00L C00Y -52.0(7) . . . . ?
Cu02 P00F C00K C00X 16.3(8) . . . . ?
Cu02 P00F C00K C01G -169.1(6) . . . . ?
Cu02 P00F C01M C02T 77.1(5) . . . . ?
Cu02 P00F C01M C027 -105.7(4) . . . . ?
Cu02 P00F C029 C02R -144.6(7) . . . . ?
Cu02 P00F C029 C033 37.0(9) . . . . ?
Cu03 S00C C00R C011 -91.6(6) . . . . ?
Cu03 S00C C00R C01T 87.9(6) . . . . ?
Cu03 S00D C00O C01Q -111.1(8) . . . . ?
Cu03 S00D C00O C02S 78.9(9) . . . . ?
Cu03 S00E C00L C00V -105.7(7) . . . . ?
Cu03 S00E C00L C00Y 79.7(7) . . . . ?
Cu04 S00A C00M C010 53.9(8) . . . . ?
Cu04 S00A C00M C014 -124.0(7) . . . . ?
Cu04 S00C C00R C011 144.3(6) . . . . ?
Cu04 S00C C00R C01T -36.2(7) . . . . ?
Cu04 P00H C00T C01L -107.9(8) . . . . ?
Cu04 P00H C00T C01Y 69.6(8) . . . . ?
Cu04 P00H C00U C019 -151.2(6) . . . . ?
Cu04 P00H C00U C01J 30.2(8) . . . . ?
Cu04 P00H C01H C01K 29.2(9) . . . . ?
Cu04 P00H C01H C02I -149.7(8) . . . . ?
Cu05 S009 C00J C00N 120.4(7) . . . . ?
Cu05 S009 C00J C018 -61.1(7) . . . . ?
Cu05 S00A C00M C010 -174.1(6) 2_666 . . . ?
Cu05 S00A C00M C014 8.1(8) 2_666 . . . ?
Cu05 S00D C00O C01Q -17.0(10) . . . . ?
Cu05 S00D C00O C02S 173.1(8) . . . . ?
Cu06 S009 C00J C00N 14.9(8) 2_666 . . . ?
Cu06 S009 C00J C018 -166.6(6) 2_666 . . . ?
Cu06 S00B C00Q C00W 118.9(7) . . . . ?
Cu06 S00B C00Q C01D -64.4(7) . . . . ?
Cu06 S00C C00R C011 -7.8(8) . . . . ?
Cu06 S00C C00R C01T 171.7(5) . . . . ?
Cu07 S00A C00M C010 -77.2(7) . . . . ?
Cu07 S00A C00M C014 105.0(7) . . . . ?
Cu07 S00B C00Q C00W 19.6(8) 2_666 . . . ?
Cu07 S00B C00Q C01D -163.7(6) 2_666 . . . ?
Cu07 S00E C00L C00V -10.8(8) . . . . ?
Cu07 S00E C00L C00Y 174.6(6) . . . . ?
Cu08 S00B C00Q C00W -112.3(7) . . . . ?
Cu08 S00B C00Q C01D 64.4(8) . . . . ?
Cu08 S00D C00O C01Q 115.8(8) . . . . ?
Cu08 S00D C00O C02S -54.2(9) . . . . ?
Cu08 P00G C012 C017 -159.1(8) . . . . ?
Cu08 P00G C012 C02H 20.0(10) . . . . ?
Cu08 P00G C01B C01Z 60.3(8) . . . . ?
Cu08 P00G C01B C02L -118.2(8) . . . . ?
Cu08 P00G C01E C01U 33.6(8) . . . . ?
Cu08 P00G C01E C02M -149.8(8) . . . . ?
S009 C00J C00N C013 173.5(7) . . . . ?
S009 C00J C018 C021 -172.8(8) . . . . ?
S00A C00M C010 C01F -174.5(8) . . . . ?
S00A C00M C014 C015 173.7(7) . . . . ?
S00B C00Q C00W C01C 174.7(7) . . . . ?
S00B C00Q C01D C01O -172.7(7) . . . . ?
S00C C00R C011 C01S 178.5(6) . . . . ?
S00C C00R C01T C00S -179.8(7) . . . . ?
S00D C00O C01Q C02W -168.7(10) . . . . ?
S00D C00O C02S C035 167.3(10) . . . . ?
S00E C00L C00V C020 -171.4(7) . . . . ?
S00E C00L C00Y C01N 171.2(7) . . . . ?
P00F C00K C00X C01W 173.7(7) . . . . ?
P00F C00K C01G C02C -174.2(7) . . . . ?
P00F C01M C02T C03I 177.2(6) . . . . ?
P00F C01M C027 C03G -177.1(6) . . . . ?
P00F C029 C02R C02O 178.8(8) . . . . ?
P00F C029 C033 C03K 179.2(9) . . . . ?
P00G C012 C017 C022 -178.5(9) . . . . ?
P00G C012 C02H C03B -177.9(11) . . . . ?
P00G C01B C01Z C02Q 179.2(8) . . . . ?
P00G C01B C02L C034 -179.1(9) . . . . ?
P00G C01E C01U C023 178.7(8) . . . . ?
P00G C01E C02M C032 -178.5(8) . . . . ?
P00H C00T C01L C037 178.9(9) . . . . ?
P00H C00T C01Y C02V -178.9(8) . . . . ?
P00H C00U C019 C02A -179.2(7) . . . . ?
P00H C00U C01J C02G 179.6(7) . . . . ?
P00H C01H C01K C02U 179.6(8) . . . . ?
P00H C01H C02I C02E -177.6(9) . . . . ?
C00J C00N C013 C016 1.8(14) . . . . ?
C00J C018 C021 C016 -3.4(16) . . . . ?
C00K P00F C01M C02T -157.8(5) . . . . ?
C00K P00F C01M C027 19.3(5) . . . . ?
C00K P00F C029 C02R 89.0(9) . . . . ?
C00K P00F C029 C033 -89.3(8) . . . . ?
C00K C00X C01W C026 0.9(15) . . . . ?
C00K C01G C02C C026 0.5(14) . . . . ?
C00L C00V C020 C01I 1.0(14) . . . . ?
C00L C00Y C01N C01I -0.3(15) . . . . ?
C00M C010 C01F C01A -1.9(17) . . . . ?
C00M C014 C015 C01A 3.4(15) . . . . ?
C00N C00J C018 C021 5.8(14) . . . . ?
C00N C013 C016 C01R -177.3(8) . . . . ?
C00N C013 C016 C021 0.7(14) . . . . ?
C00O C01Q C02W C02K -4(2) . . . . ?
C00O C02S C035 C02K 7(2) . . . . ?
C00P C00S C01T C00R 0.6(14) . . . . ?
C00Q C00W C01C C00Z -1.8(14) . . . . ?
C00Q C01D C01O C00Z -2.5(15) . . . . ?
C00R C011 C01S C00P 2.2(13) . . . . ?
C00S C00P C01S C011 -1.9(13) . . . . ?
C00S C00P C01V C025 126.9(9) . . . . ?
C00S C00P C01V C02B -114.8(10) . . . . ?
C00S C00P C01V C02Z 6.7(12) . . . . ?
C00T P00H C00U C019 81.8(8) . . . . ?
C00T P00H C00U C01J -96.9(7) . . . . ?
C00T P00H C01H C01K 155.9(8) . . . . ?
C00T P00H C01H C02I -23.0(9) . . . . ?
C00T C01L C037 C03H -2.3(19) . . . . ?
C00T C01Y C02V C03H 2.2(16) . . . . ?
C00U P00H C00T C01L 18.3(9) . . . . ?
C00U P00H C00T C01Y -164.2(7) . . . . ?
C00U P00H C01H C01K -95.8(8) . . . . ?
C00U P00H C01H C02I 85.4(9) . . . . ?
C00U C019 C02A C02N 0.4(14) . . . . ?
C00U C01J C02G C02N -1.2(14) . . . . ?
C00V C00L C00Y C01N -3.6(13) . . . . ?
C00W C00Q C01D C01O 4.1(13) . . . . ?
C00X C00K C01G C02C 0.3(13) . . . . ?
C00X C01W C026 C02C -0.1(15) . . . . ?
C00Y C00L C00V C020 3.3(12) . . . . ?
C010 C00M C014 C015 -4.2(13) . . . . ?
C011 C00R C01T C00S -0.3(12) . . . . ?
C012 P00G C01B C01Z -171.6(7) . . . . ?
C012 P00G C01B C02L 9.9(10) . . . . ?
C012 P00G C01E C01U -93.9(8) . . . . ?
C012 P00G C01E C02M 82.7(9) . . . . ?
C012 C017 C022 C03A -2(2) . . . . ?
C012 C02H C03B C03A -5(2) . . . . ?
C013 C016 C01R C024 -103.4(10) . . . . ?
C013 C016 C01R C02D 16.0(12) . . . . ?
C013 C016 C01R C02Y 138.2(10) . . . . ?
C013 C016 C021 C018 0.1(15) . . . . ?
C014 C00M C010 C01F 3.5(14) . . . . ?
C014 C015 C01A C01F -1.6(15) . . . . ?
C014 C015 C01A C030 -177.8(9) . . . . ?
C015 C01A C01F C010 0.8(16) . . . . ?
C015 C01A C030 C03E 120.4(12) . . . . ?
C015 C01A C030 C03M 7.3(15) . . . . ?
C015 C01A C030 C03P -106.5(14) . . . . ?
C017 C012 C02H C03B 1.2(19) . . . . ?
C017 C022 C03A C03B -1(2) . . . . ?
C018 C00J C00N C013 -5.0(13) . . . . ?
C019 C00U C01J C02G 0.9(14) . . . . ?
C019 C02A C02N C02G -0.7(15) . . . . ?
C01B P00G C012 C017 74.8(10) . . . . ?
C01B P00G C012 C02H -106.1(9) . . . . ?
C01B P00G C01E C01U 157.8(8) . . . . ?
C01B P00G C01E C02M -25.6(9) . . . . ?
C01B C01Z C02Q C02J 1.1(16) . . . . ?
C01B C02L C034 C02J -1(2) . . . . ?
C01C C00Z C01O C01D -1.3(14) . . . . ?
C01C C00Z C01P C028 119.8(11) . . . . ?
C01C C00Z C01P C03C -2.5(14) . . . . ?
C01C C00Z C01P C03D -124.1(11) . . . . ?
C01D C00Q C00W C01C -2.1(13) . . . . ?
C01E P00G C012 C017 -34.1(10) . . . . ?
C01E P00G C012 C02H 145.0(9) . . . . ?
C01E P00G C01B C01Z -63.3(8) . . . . ?
C01E P00G C01B C02L 118.1(9) . . . . ?
C01E C01U C023 C02P -2.1(17) . . . . ?
C01E C02M C032 C02P 2.3(18) . . . . ?
C01F C01A C030 C03E -55.6(14) . . . . ?
C01F C01A C030 C03M -168.8(11) . . . . ?
C01F C01A C030 C03P 77.4(14) . . . . ?
C01G C00K C00X C01W -1.0(13) . . . . ?
C01H P00H C00T C01L 126.8(8) . . . . ?
C01H P00H C00T C01Y -55.7(8) . . . . ?
C01H P00H C00U C019 -26.7(8) . . . . ?
C01H P00H C00U C01J 154.6(7) . . . . ?
C01H C01K C02U C02F -0.3(16) . . . . ?
C01J C00U C019 C02A -0.5(13) . . . . ?
C01J C02G C02N C02A 1.0(15) . . . . ?
C01K C01H C02I C02E 3.6(16) . . . . ?
C01L C00T C01Y C02V -1.5(14) . . . . ?
C01L C037 C03H C02V 3(2) . . . . ?
C01M P00F C00K C00X -109.2(7) . . . . ?
C01M P00F C00K C01G 65.4(8) . . . . ?
C01M P00F C029 C02R -17.4(9) . . . . ?
C01M P00F C029 C033 164.3(8) . . . . ?
C01M C02T C03I C03L 0.0 . . . . ?
C02T C01M C027 C03G 0.0 . . . . ?
C02T C03I C03L C03G 0.0 . . . . ?
C03I C03L C03G C027 0.0 . . . . ?
C03L C03G C027 C01M 0.0 . . . . ?
C027 C01M C02T C03I 0.0 . . . . ?
C01N C01I C020 C00V -4.6(13) . . . . ?
C01N C01I C039 C02X 173.5(10) . . . . ?
C01N C01I C039 C038 52.5(13) . . . . ?
C01N C01I C039 C03F -67.4(12) . . . . ?
C01O C00Z C01C C00W 3.4(13) . . . . ?
C01O C00Z C01P C028 -61.1(13) . . . . ?
C01O C00Z C01P C03C 176.6(10) . . . . ?
C01O C00Z C01P C03D 55.0(13) . . . . ?
C01P C00Z C01C C00W -177.5(8) . . . . ?
C01P C00Z C01O C01D 179.6(9) . . . . ?
C01Q C00O C02S C035 -3.0(18) . . . . ?
C01R C016 C021 C018 178.2(9) . . . . ?
C01S C00P C00S C01T 0.4(13) . . . . ?
C01S C00P C01V C025 -54.6(11) . . . . ?
C01S C00P C01V C02B 63.7(11) . . . . ?
C01S C00P C01V C02Z -174.8(8) . . . . ?
C01T C00R C011 C01S -1.1(12) . . . . ?
C01U C01E C02M C032 -2.0(15) . . . . ?
C01U C023 C02P C032 2(2) . . . . ?
C01V C00P C00S C01T 178.9(8) . . . . ?
C01V C00P C01S C011 179.6(8) . . . . ?
C01W C026 C02C C01G -0.6(15) . . . . ?
C01Y C00T C01L C037 1.5(16) . . . . ?
C01Y C02V C03H C037 -3.0(18) . . . . ?
C01Z C01B C02L C034 2.3(16) . . . . ?
C020 C01I C01N C00Y 4.3(14) . . . . ?
C020 C01I C039 C02X -6.1(14) . . . . ?
C020 C01I C039 C038 -127.1(11) . . . . ?
C020 C01I C039 C03F 113.0(11) . . . . ?
C021 C016 C01R C024 78.7(11) . . . . ?
C021 C016 C01R C02D -161.9(9) . . . . ?
C021 C016 C01R C02Y -39.7(12) . . . . ?
C022 C03A C03B C02H 5(2) . . . . ?
C023 C02P C032 C02M -2(2) . . . . ?
C029 P00F C00K C00X 141.8(7) . . . . ?
C029 P00F C00K C01G -43.7(8) . . . . ?
C029 P00F C01M C02T -48.8(5) . . . . ?
C029 P00F C01M C027 128.3(5) . . . . ?
C029 C033 C03K C031 1.3(18) . . . . ?
C02E C02F C02U C01K 0.1(18) . . . . ?
C02F C02E C02I C01H -3.8(18) . . . . ?
C02H C012 C017 C022 2.5(17) . . . . ?
C02I C01H C01K C02U -1.5(15) . . . . ?
C02I C02E C02F C02U 2.0(18) . . . . ?
C02L C01B C01Z C02Q -2.2(15) . . . . ?
C02M C01E C01U C023 1.9(15) . . . . ?
C02O C031 C03K C033 -1(2) . . . . ?
C02Q C02J C034 C02L 0(2) . . . . ?
C02R C029 C033 C03K 0.8(16) . . . . ?
C02R C02O C031 C03K -1.3(19) . . . . ?
C02S C00O C01Q C02W 1.4(17) . . . . ?
C02W C02K C035 C02S -8(2) . . . . ?
C02W C02K C03J C036 -18.9(18) . . . . ?
C02W C02K C03J C03N 97.4(15) . . . . ?
C02W C02K C03J C03O -144.0(17) . . . . ?
C030 C01A C01F C010 177.2(10) . . . . ?
C031 C02O C02R C029 3.3(17) . . . . ?
C033 C029 C02R C02O -2.9(14) . . . . ?
C034 C02J C02Q C01Z -0.1(18) . . . . ?
C035 C02K C02W C01Q 7(2) . . . . ?
C035 C02K C03J C036 155.5(13) . . . . ?
C035 C02K C03J C03N -88.2(15) . . . . ?
C035 C02K C03J C03O 30.4(19) . . . . ?
C039 C01I C01N C00Y -175.3(9) . . . . ?
C039 C01I C020 C00V 175.0(9) . . . . ?
C03J C02K C02W C01Q -178.6(12) . . . . ?
C03J C02K C035 C02S 177.0(12) . . . . ?

_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 0.000 424.6 0.0 ?
2 0.120 0.616 0.462 15.8 0.0 ?
3 0.209 0.536 0.005 19.7 0.0 ?
4 0.484 0.826 0.076 16.6 0.0 ?
5 0.516 0.174 0.924 16.6 0.0 ?
6 0.791 0.464 -0.005 19.7 0.0 ?
7 0.880 0.384 0.538 15.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_AuCu14
_database_code_depnum_ccdc_archive 'CCDC 2366812'
loop_
_audit_author_name
_audit_author_address
'Yanjun Ding'
;Anhui University
China
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C192 H174 Au0.6 Cu14 P6 S12, F5.4 Sb0.9'
_chemical_formula_sum            'C192 H174 Au0.60 Cu14 F5.40 P6 S12 Sb0.90'
_chemical_formula_weight         4271.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P S Cu Au F Sb'
_chemical_oxdiff_usercomment     'Au Cu C P S H'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Sb Sb -0.0562 5.8946 '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                   16.5353(2)
_cell_length_b                   16.7733(2)
_cell_length_c                   19.1444(3)
_cell_angle_alpha                110.9310(10)
_cell_angle_beta                 109.6290(10)
_cell_angle_gamma                98.0240(10)
_cell_volume                     4463.14(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    35852
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9150
_cell_measurement_theta_min      2.7040
_shelx_estimated_absorpt_T_max   0.340
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         2.719
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -32.00   0.50    0.70    -- -104.50  61.00-150.00   70
  2  ω    -62.00 -33.00   0.50    0.70    -- -104.50  61.00 -90.00   58
  3  ω    -74.00 -32.00   0.50    0.70    -- -104.50  77.00   0.00   84
  4  ω    -67.00 -32.00   0.50    0.70    -- -104.50  61.00 120.00   70
  5  ω    -68.00 -38.00   0.50    0.70    -- -104.50  61.00  30.00   60
  6  ω    -61.00 -33.00   0.50    0.70    -- -104.50  61.00-180.00   56
  7  ω    -23.00  28.00   0.50    0.40    --  -46.41  19.00 -30.00  102
  8  ω    -14.00  29.00   0.50    0.40    --   46.41 -19.00 150.00   86
  9  ω     36.00  62.00   0.50    0.70    --  106.90 -61.00 150.00   52
 10  ω    -29.00  29.00   0.50    0.40    --   46.41 -19.00  60.00  116
 11  ω     68.00 113.00   0.50    0.40    --   46.41 146.00 141.00   90
 12  ω     93.00 118.00   0.50    0.70    --  106.90 146.00 141.00   50
 13  ω     80.00 118.00   0.50    0.70    --  106.90 125.00 -25.00   76
 14  ω     70.00 117.00   0.50    0.40    --   46.41  57.00 -30.00   94
 15  ω    139.00 175.00   0.50    0.70    --  106.90  30.00 -30.00   72
 16  ω    139.00 169.00   0.50    0.70    --  106.90  15.00  90.00   60
 17  ω    113.00 178.00   0.50    0.70    --  106.90  30.00 150.00  130
 18  ω    100.00 129.00   0.50    0.70    --  106.90  15.00  90.00   58
 19  ω     44.00 102.00   0.50    0.70    --  106.90 -95.00 -90.00  116
 20  ω     37.00 106.00   0.50    0.70    --  106.90-125.00-102.00  138
 21  ω     69.00 111.00   0.50    0.70    --  106.90-125.00-150.00   84
 22  ω     20.00  92.00   0.50    0.40    --   46.41-125.00-102.00  144
 23  ω     37.00  76.00   0.50    0.70    --  106.90-125.00   0.00   78
 24  ω     40.00  83.00   0.50    0.70    --  106.90 -95.00  60.00   86
 25  ω     34.00 126.00   0.50    0.70    --  106.90-146.00  90.00  184
 26  ω     35.00  95.00   0.50    0.70    --  106.90 -95.00  90.00  120
 27  ω     43.00  97.00   0.50    0.70    --  106.90 -95.00 120.00  108
 28  ω     61.00 106.00   0.50    0.40    --   46.41-146.00  90.00   90
 29  ω     71.00 102.00   0.50    0.70    --  106.90 -95.00 -60.00   62
 30  ω     35.00  94.00   0.50    0.70    --  106.90 -95.00-120.00  118
 31  ω    -77.00 -52.00   0.50    0.40    --  -46.41 125.00 -25.00   50
 32  ω    -78.00 -40.00   0.50    0.70    -- -104.50 137.00-120.22   76
 33  ω   -122.00 -97.00   0.50    0.70    -- -104.50 139.00  59.60   50
 34  ω    -90.00 -64.00   0.50    0.40    --  -46.41 146.00 141.00   52
 35  ω   -127.00 -78.00   0.50    0.70    -- -104.50 146.00 141.00   98
 36  ω    -59.00 -33.00   0.50    0.70    -- -104.50 139.00  59.60   52
 37  ω   -104.00 -67.00   0.50    0.70    -- -104.50 125.00 -25.00   74
 38  ω   -120.00 -88.00   0.50    0.70    -- -104.50 137.00-120.22   64
 39  ω   -169.00 -90.00   0.50    0.70    -- -104.50 -45.00 -30.00  158
 40  ω   -148.00 -90.00   0.50    0.70    -- -104.50 -45.00 -90.00  116
 41  ω   -117.00 -23.00   0.50    0.40    --  -46.41 -77.00  30.00  188
 42  ω   -161.00-133.00   0.50    0.70    -- -104.50 -45.00 120.00   56
 43  ω   -126.00 -92.00   0.50    0.70    -- -104.50 -45.00 120.00   68
 44  ω    -91.00 -64.00   0.50    0.40    --  -46.41-146.00  90.00   54
 45  ω    -84.00 -59.00   0.50    0.70    -- -104.50-146.00  90.00   50
 46  ω   -115.00 -89.00   0.50    0.70    -- -104.50-146.00  90.00   52
 47  ω   -168.00 -75.00   0.50    0.70    -- -104.50-125.00 -60.00  186
 48  ω   -134.00 -76.00   0.50    0.70    -- -104.50-125.00-102.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0252140000
_diffrn_orient_matrix_UB_12      0.1027566000
_diffrn_orient_matrix_UB_13      0.0408235000
_diffrn_orient_matrix_UB_21      -0.0287673000
_diffrn_orient_matrix_UB_22      0.0000457000
_diffrn_orient_matrix_UB_23      -0.0853214000
_diffrn_orient_matrix_UB_31      -0.0961995000
_diffrn_orient_matrix_UB_32      -0.0057632000
_diffrn_orient_matrix_UB_33      -0.0063402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14224
_reflns_number_total             15529
_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       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15529
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.077
_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)+(0.0641P)²+66.6792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2015
_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
C95: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(C95) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Au1(0.3) Sb1(0.45) F2(0.9) F3(0.9) F1(0.9)
4.a Aromatic/amide H refined with riding coordinates:
 C81(H81), C23(H23), C89(H89), C9(H9), C92(H92), C80(H80), C26(H26), C63(H63),
 C48(H48), C94(H94), C83(H83), C13(H13), C35(H35), C70(H70), C90(H90), C67(H67),
  C40(H40), C12(H12), C55(H55), C39(H39), C43(H43), C2(H2), C53(H53), C14(H14),
 C22(H22), C74(H74), C18(H18), C76(H76), C86(H86), C75(H75), C50(H50), C88(H88),
  C45(H45), C57(H57), C17(H17), C66(H66), C84(H84), C68(H68), C82(H82),
 C56(H56), C28(H28), C96(H96), C58(H58), C7(H7), C69(H69), C64(H64), C25(H25),
 C73(H73), C19(H19), C44(H44), C37(H37), C29(H29), C78(H78), C46(H46), C60(H60),
  C3(H3), C15(H15), C33(H33), C72(H72), C62(H62), C31(H31), C71(H71), C59(H59),
 C65(H65), C41(H41), C77(H77), C87(H87), C47(H47), C85(H85)
4.b Fitted hexagon refined as free rotating group:
 C1(C81,C23,C89,C9,C92), C4(C80,C26,C36,C63,C48), C6(C94,C83,C13,C35,C70),
 C8(C90,C67,C38,C40,C12), C10(C55,C39,C43,C2,C53), C14(C22,C32,C74,C18,C30),
 C16(C76,C86,C51,C75,C50), C20(C88,C45,C79,C57,C17), C24(C66,C84,C68,C82,C56),
 C28(C42,C96,C58,C7,C69), C34(C64,C25,C27,C73,C19), C44(C52,C37,C29,C78,C46),
 C54(C60,C3,C15,C33,C72), C62(C49,C31,C71,C59,C65), C61(C41,C77,C87,C47,C85)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C)
;
_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
Au1 Au 0.500000 0.500000 0.500000 0.02054(17) Uani 0.6 2 d S . P . .
Sb1 Sb 1.000000 1.000000 1.000000 0.0358(2) Uani 0.9 2 d S . P . .
Cu3 Cu 0.53297(7) 0.28245(7) 0.28526(6) 0.0232(2) Uani 1 1 d . . . . .
Cu1 Cu 0.67840(7) 0.74528(8) 0.50152(7) 0.0238(2) Uani 1 1 d . . . . .
Cu4 Cu 0.54774(7) 0.34861(8) 0.50585(7) 0.0276(3) Uani 1 1 d . . . . .
Cu5 Cu 0.65496(7) 0.50554(8) 0.49397(7) 0.0242(3) Uani 1 1 d . . . . .
Cu7 Cu 0.75107(7) 0.48976(8) 0.70291(6) 0.0257(3) Uani 1 1 d . . . . .
Cu2 Cu 0.50031(7) 0.51126(8) 0.35878(7) 0.0281(3) Uani 1 1 d . . . . .
Cu6 Cu 0.62694(8) 0.63828(8) 0.63250(7) 0.0279(3) Uani 1 1 d . . . . .
S1 S 0.64962(12) 0.56598(13) 0.71391(11) 0.0250(4) Uani 1 1 d . . . . .
S2 S 0.69782(12) 0.42168(13) 0.56488(11) 0.0243(4) Uani 1 1 d . . . . .
S5 S 0.60052(12) 0.43165(13) 0.35337(11) 0.0246(4) Uani 1 1 d . . . . .
S6 S 0.53166(12) 0.66282(13) 0.41859(11) 0.0242(4) Uani 1 1 d . . . . .
P3 P 0.75887(13) 0.86118(14) 0.50011(12) 0.0250(4) Uani 1 1 d . . . . .
S4 S 0.46611(12) 0.27134(13) 0.36758(11) 0.0255(4) Uani 1 1 d . . . . .
S3 S 0.71454(12) 0.65728(13) 0.56567(11) 0.0254(4) Uani 1 1 d . . . . .
P1 P 0.85118(13) 0.48455(15) 0.81074(12) 0.0269(4) Uani 1 1 d . . . . .
P2 P 0.52927(14) 0.17288(14) 0.17684(12) 0.0256(4) Uani 1 1 d . . . . .
F2 F 0.9133(4) 0.8942(5) 0.9162(4) 0.0521(16) Uani 0.9 1 d . . P . .
F3 F 0.9274(4) 1.0661(5) 0.9642(5) 0.0618(19) Uani 0.9 1 d . . P . .
F1 F 0.9479(4) 0.9970(6) 1.0721(4) 0.064(2) Uani 0.9 1 d . . P . .
C1 C 0.7818(4) 0.8210(4) 0.4082(3) 0.0295(17) Uani 1 1 d G . . . .
C81 C 0.8463(4) 0.7758(4) 0.4099(3) 0.043(2) Uani 1 1 d G . . . .
H81 H 0.877735 0.768896 0.457969 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8647(4) 0.7408(4) 0.3413(4) 0.049(3) Uani 1 1 d G . . . .
H23 H 0.908754 0.709899 0.342422 0.058 Uiso 1 1 calc R U . . .
C89 C 0.8186(5) 0.7509(5) 0.2710(3) 0.051(3) Uani 1 1 d G . . . .
H89 H 0.831223 0.726961 0.224040 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7541(4) 0.7961(5) 0.2693(3) 0.049(3) Uani 1 1 d G . . . .
H9 H 0.722672 0.803020 0.221204 0.059 Uiso 1 1 calc R U . . .
C92 C 0.7357(4) 0.8311(4) 0.3379(3) 0.041(2) Uani 1 1 d G . . . .
H92 H 0.691651 0.862017 0.336750 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3877(3) 0.1653(3) 0.3304(3) 0.0278(17) Uani 1 1 d G . . . .
C80 C 0.3988(3) 0.1135(3) 0.3737(3) 0.0307(18) Uani 1 1 d G . . . .
H80 H 0.448842 0.134745 0.425204 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3367(4) 0.0306(3) 0.3416(3) 0.0349(19) Uani 1 1 d G . . . .
H26 H 0.344334 -0.004810 0.371192 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2635(3) -0.0005(3) 0.2662(3) 0.037(2) Uani 1 1 d G . . . .
C63 C 0.2524(3) 0.0513(4) 0.2229(3) 0.039(2) Uani 1 1 d G . . . .
H63 H 0.202347 0.030019 0.171421 0.046 Uiso 1 1 calc R U . . .
C48 C 0.3145(3) 0.1342(3) 0.2550(3) 0.0343(19) Uani 1 1 d G . . . .
H48 H 0.306854 0.169574 0.225432 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8720(3) 0.9212(4) 0.5819(3) 0.0286(17) Uani 1 1 d G . . . .
C94 C 0.8885(3) 0.9229(4) 0.6586(3) 0.040(2) Uani 1 1 d G . . . .
H94 H 0.842415 0.891761 0.666629 0.048 Uiso 1 1 calc R U . . .
C83 C 0.9725(4) 0.9702(5) 0.7236(3) 0.055(3) Uani 1 1 d G . . . .
H83 H 0.983779 0.971378 0.776055 0.066 Uiso 1 1 calc R U . . .
C13 C 1.0399(3) 1.0158(4) 0.7119(3) 0.047(3) Uani 1 1 d G . . . .
H13 H 1.097325 1.048101 0.756280 0.057 Uiso 1 1 calc R U . . .
C35 C 1.0234(3) 1.0141(4) 0.6351(4) 0.047(2) Uani 1 1 d G . . . .
H35 H 1.069506 1.045210 0.627080 0.056 Uiso 1 1 calc R U . . .
C70 C 0.9394(4) 0.9668(4) 0.5701(3) 0.037(2) Uani 1 1 d G . . . .
H70 H 0.928142 0.965594 0.517654 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6876(3) 0.4684(4) 0.3262(3) 0.0251(16) Uani 1 1 d G . . . .
C90 C 0.7688(3) 0.4504(4) 0.3549(3) 0.0338(19) Uani 1 1 d G . . . .
H90 H 0.779387 0.424330 0.392591 0.041 Uiso 1 1 calc R U . . .
C67 C 0.8344(3) 0.4704(4) 0.3286(4) 0.043(2) Uani 1 1 d G . . . .
H67 H 0.889860 0.458091 0.348235 0.051 Uiso 1 1 calc R U . . .
C38 C 0.8188(3) 0.5086(4) 0.2735(4) 0.040(2) Uani 1 1 d G . . . .
C40 C 0.7377(4) 0.5266(4) 0.2448(3) 0.039(2) Uani 1 1 d G . . . .
H40 H 0.727066 0.552674 0.207156 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6721(3) 0.5066(4) 0.2711(3) 0.0348(19) Uani 1 1 d G . . . .
H12 H 0.616592 0.518914 0.251512 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8847(4) 0.3818(3) 0.7919(3) 0.0284(17) Uani 1 1 d G . . . .
C55 C 0.9166(4) 0.3534(4) 0.8531(3) 0.038(2) Uani 1 1 d G . . . .
H55 H 0.913900 0.382803 0.904544 0.046 Uiso 1 1 calc R U . . .
C39 C 0.9524(4) 0.2820(4) 0.8391(3) 0.048(2) Uani 1 1 d G . . . .
H39 H 0.974232 0.262634 0.880956 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9564(4) 0.2391(4) 0.7639(4) 0.046(2) Uani 1 1 d G . . . .
H43 H 0.980848 0.190271 0.754320 0.055 Uiso 1 1 calc R U . . .
C2 C 0.9244(4) 0.2675(4) 0.7027(3) 0.044(2) Uani 1 1 d G . . . .
H2 H 0.927131 0.238074 0.651271 0.053 Uiso 1 1 calc R U . . .
C53 C 0.8886(4) 0.3388(4) 0.7167(3) 0.041(2) Uani 1 1 d G . . . .
H53 H 0.866799 0.358242 0.674858 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5150(3) 0.7064(4) 0.2900(3) 0.0298(17) Uani 1 1 d G . . . .
H14 H 0.561437 0.679822 0.286376 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4834(4) 0.7487(4) 0.2404(3) 0.036(2) Uani 1 1 d G . . . .
H22 H 0.508284 0.751027 0.202755 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4155(4) 0.7877(4) 0.2457(3) 0.036(2) Uani 1 1 d G . . . .
C74 C 0.3792(3) 0.7843(4) 0.3007(3) 0.0352(19) Uani 1 1 d G . . . .
H74 H 0.332788 0.810902 0.304393 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4108(3) 0.7420(4) 0.3504(3) 0.0302(18) Uani 1 1 d G . . . .
H18 H 0.385940 0.739697 0.388014 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4787(3) 0.7031(4) 0.3451(3) 0.0247(16) Uani 1 1 d G . . . .
C16 C 0.7652(3) 0.3638(3) 0.5214(3) 0.0249(16) Uani 1 1 d G . . . .
C76 C 0.8581(3) 0.4004(3) 0.5584(3) 0.039(2) Uani 1 1 d G . . . .
H76 H 0.885250 0.457595 0.604006 0.046 Uiso 1 1 calc R U . . .
C86 C 0.9113(2) 0.3531(4) 0.5288(4) 0.045(2) Uani 1 1 d G . . . .
H86 H 0.974783 0.378049 0.554106 0.055 Uiso 1 1 calc R U . . .
C51 C 0.8716(3) 0.2693(4) 0.4621(4) 0.043(2) Uani 1 1 d G . . . .
C75 C 0.7787(4) 0.2328(3) 0.4251(3) 0.047(2) Uani 1 1 d G . . . .
H75 H 0.751591 0.175597 0.379536 0.057 Uiso 1 1 calc R U . . .
C50 C 0.7255(2) 0.2801(3) 0.4547(3) 0.036(2) Uani 1 1 d G . . . .
H50 H 0.662056 0.255142 0.429435 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6766(4) 0.6392(4) 0.8184(2) 0.0294(17) Uani 1 1 d G U . . .
C88 C 0.6186(3) 0.6275(4) 0.8546(3) 0.044(2) Uani 1 1 d G . . . .
H88 H 0.560992 0.584579 0.822312 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6449(4) 0.6785(5) 0.9382(3) 0.057(3) Uani 1 1 d G U . . .
H45 H 0.605262 0.670517 0.963009 0.069 Uiso 1 1 calc R U . . .
C79 C 0.7292(5) 0.7413(4) 0.9855(2) 0.052(3) Uani 1 1 d G U . . .
C57 C 0.7871(3) 0.7531(4) 0.9493(3) 0.048(3) Uani 1 1 d G U . . .
H57 H 0.844725 0.795997 0.981593 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7608(3) 0.7020(4) 0.8657(3) 0.043(2) Uani 1 1 d G . . . .
H17 H 0.800457 0.710060 0.840896 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4218(3) 0.0863(3) 0.1089(3) 0.0296(17) Uani 1 1 d G . . . .
C66 C 0.3458(3) 0.1146(3) 0.0879(4) 0.037(2) Uani 1 1 d G . . . .
H66 H 0.350970 0.176583 0.109758 0.044 Uiso 1 1 calc R U . . .
C84 C 0.2621(3) 0.0523(4) 0.0348(4) 0.043(2) Uani 1 1 d G . . . .
H84 H 0.210134 0.071628 0.020440 0.051 Uiso 1 1 calc R U . . .
C68 C 0.2545(3) -0.0384(3) 0.0028(4) 0.041(2) Uani 1 1 d G . . . .
H68 H 0.197341 -0.080963 -0.033482 0.049 Uiso 1 1 calc R U . . .
C82 C 0.3306(4) -0.0666(3) 0.0238(4) 0.040(2) Uani 1 1 d G . . . .
H82 H 0.325385 -0.128599 0.001914 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4142(3) -0.0043(3) 0.0769(3) 0.038(2) Uani 1 1 d G . . . .
H56 H 0.466223 -0.023645 0.091232 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6655(4) 0.0880(4) 0.1729(4) 0.037(2) Uani 1 1 d G . . . .
H28 H 0.674859 0.113178 0.138028 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6015(4) 0.1057(4) 0.2036(3) 0.0288(17) Uani 1 1 d G . . . .
C96 C 0.5878(4) 0.0689(4) 0.2547(4) 0.037(2) Uani 1 1 d G . . . .
H96 H 0.544067 0.081007 0.275638 0.044 Uiso 1 1 calc R U . . .
C58 C 0.6380(4) 0.0142(4) 0.2751(4) 0.043(2) Uani 1 1 d G . . . .
H58 H 0.628603 -0.010971 0.309976 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7019(4) -0.0035(4) 0.2444(4) 0.047(2) Uani 1 1 d G . . . .
H7 H 0.736268 -0.040875 0.258341 0.056 Uiso 1 1 calc R U . . .
C69 C 0.7157(4) 0.0333(4) 0.1933(4) 0.047(2) Uani 1 1 d G . . . .
H69 H 0.759397 0.021198 0.172366 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8318(2) 0.6812(4) 0.6265(3) 0.0277(17) Uani 1 1 d G . . . .
C64 C 0.8737(3) 0.7491(4) 0.7062(3) 0.038(2) Uani 1 1 d G . . . .
H64 H 0.839280 0.780706 0.730239 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9658(3) 0.7707(4) 0.7506(3) 0.042(2) Uani 1 1 d G . . . .
H25 H 0.994439 0.817115 0.805059 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0161(2) 0.7244(4) 0.7154(3) 0.044(2) Uani 1 1 d G . . . .
C73 C 0.9743(3) 0.6565(4) 0.6357(4) 0.048(3) Uani 1 1 d G . . . .
H73 H 1.008633 0.624884 0.611648 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8821(3) 0.6349(4) 0.5913(3) 0.041(2) Uani 1 1 d G . . . .
H19 H 0.853473 0.588474 0.536826 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6158(3) 0.9276(3) 0.4516(3) 0.0305(18) Uani 1 1 d G . . . .
H44 H 0.580609 0.866980 0.427068 0.037 Uiso 1 1 calc R U . . .
C52 C 0.7085(3) 0.9509(3) 0.4940(3) 0.0272(17) Uani 1 1 d G . . . .
C37 C 0.7599(2) 1.0396(3) 0.5300(4) 0.040(2) Uani 1 1 d G . . . .
H37 H 0.823284 1.055587 0.558924 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7186(3) 1.1050(3) 0.5236(4) 0.047(2) Uani 1 1 d G . . . .
H29 H 0.753750 1.165617 0.548158 0.057 Uiso 1 1 calc R U . . .
C78 C 0.6259(4) 1.0817(3) 0.4812(4) 0.042(2) Uani 1 1 d G . . . .
H78 H 0.597645 1.126330 0.476847 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5744(2) 0.9930(4) 0.4453(4) 0.037(2) Uani 1 1 d G . . . .
H46 H 0.511074 0.977012 0.416302 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5596(4) 0.2084(4) 0.1062(3) 0.0318(18) Uani 1 1 d G . . . .
C60 C 0.5012(3) 0.1763(4) 0.0239(3) 0.039(2) Uani 1 1 d G . . . .
H60 H 0.446116 0.131019 0.001643 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5232(4) 0.2105(4) -0.0258(3) 0.047(2) Uani 1 1 d G . . . .
H3 H 0.483268 0.188597 -0.082013 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6038(5) 0.2768(4) 0.0068(3) 0.049(3) Uani 1 1 d G . . . .
H15 H 0.618850 0.300221 -0.027126 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6622(4) 0.3090(4) 0.0891(4) 0.049(3) Uani 1 1 d G . . . .
H33 H 0.717282 0.354270 0.111418 0.059 Uiso 1 1 calc R U . . .
C72 C 0.6402(4) 0.2748(4) 0.1388(3) 0.039(2) Uani 1 1 d G . . . .
H72 H 0.680132 0.296693 0.195076 0.047 Uiso 1 1 calc R U . . .
C62 C 0.8562(3) 0.5600(4) 0.9709(3) 0.0343(19) Uani 1 1 d G . . . .
H62 H 0.914254 0.597821 0.987934 0.041 Uiso 1 1 calc R U . . .
C49 C 0.8085(3) 0.4968(4) 0.8896(3) 0.0313(18) Uani 1 1 d G . . . .
C31 C 0.7235(3) 0.4415(4) 0.8648(2) 0.040(2) Uani 1 1 d G . . . .
H31 H 0.690933 0.398241 0.809186 0.048 Uiso 1 1 calc R U . . .
C71 C 0.6862(3) 0.4494(4) 0.9212(3) 0.044(2) Uani 1 1 d G . . . .
H71 H 0.628166 0.411652 0.904174 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7339(4) 0.5127(5) 1.0025(3) 0.045(2) Uani 1 1 d G . . . .
H59 H 0.708443 0.518147 1.041042 0.054 Uiso 1 1 calc R U . . .
C65 C 0.8189(4) 0.5680(4) 1.0274(2) 0.040(2) Uani 1 1 d G . . . .
H65 H 0.851487 0.611232 1.082923 0.048 Uiso 1 1 calc R U . . .
C61 C 0.9617(3) 0.5720(4) 0.8679(4) 0.0346(19) Uani 1 1 d G . . . .
C41 C 1.0380(4) 0.5598(3) 0.9170(4) 0.039(2) Uani 1 1 d G . . . .
H41 H 1.036448 0.503009 0.917209 0.046 Uiso 1 1 calc R U . . .
C77 C 1.1165(3) 0.6306(4) 0.9659(4) 0.044(2) Uani 1 1 d G . . . .
H77 H 1.168671 0.622233 0.999527 0.053 Uiso 1 1 calc R U . . .
C87 C 1.1187(3) 0.7136(4) 0.9657(4) 0.050(2) Uani 1 1 d G . . . .
H87 H 1.172428 0.762022 0.999083 0.059 Uiso 1 1 calc R U . . .
C47 C 1.0424(4) 0.7258(3) 0.9165(5) 0.066(4) Uani 1 1 d G . . . .
H47 H 1.043961 0.782587 0.916321 0.080 Uiso 1 1 calc R U . . .
C85 C 0.9639(3) 0.6550(4) 0.8676(4) 0.062(3) Uani 1 1 d G . . . .
H85 H 0.911737 0.663364 0.834003 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8884(8) 0.5233(8) 0.2401(8) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.891853 0.465380 0.205996 0.088 Uiso 1 1 calc R U . . .
H5B H 0.947239 0.558032 0.286067 0.088 Uiso 1 1 calc R U . . .
H5C H 0.870871 0.555919 0.206782 0.088 Uiso 1 1 calc R U . . .
C21 C 0.1940(7) -0.0902(7) 0.2313(7) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.194474 -0.130818 0.179903 0.075 Uiso 1 1 calc R U . . .
H21B H 0.134262 -0.081731 0.220382 0.075 Uiso 1 1 calc R U . . .
H21C H 0.208406 -0.115729 0.271066 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3839(8) 0.8375(8) 0.1934(6) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.430737 0.854991 0.176538 0.081 Uiso 1 1 calc R U . . .
H11B H 0.372082 0.890998 0.225679 0.081 Uiso 1 1 calc R U . . .
H11C H 0.328775 0.798393 0.144387 0.081 Uiso 1 1 calc R U . . .
C91 C 1.1186(7) 0.7495(10) 0.7634(8) 0.072(4) Uani 1 1 d . . . . .
H91A H 1.142745 0.814322 0.796913 0.108 Uiso 1 1 calc R U . . .
H91B H 1.146229 0.731199 0.724590 0.108 Uiso 1 1 calc R U . . .
H91C H 1.131898 0.719107 0.799242 0.108 Uiso 1 1 calc R U . . .
C93 C 0.9295(8) 0.2112(9) 0.4346(7) 0.059(3) Uani 1 1 d . . . . .
H93A H 0.931948 0.167619 0.457714 0.089 Uiso 1 1 calc R U . . .
H93B H 0.990394 0.249375 0.454127 0.089 Uiso 1 1 calc R U . . .
H93C H 0.902809 0.179719 0.374375 0.089 Uiso 1 1 calc R U . . .
C95 C 0.7595(12) 0.7964(11) 1.0777(7) 0.091(5) Uani 1 1 d . U . . .
H95A H 0.811480 0.782049 1.108282 0.136 Uiso 1 1 calc R U . . .
H95B H 0.710301 0.782472 1.093047 0.136 Uiso 1 1 calc R U . . .
H95C H 0.776258 0.860163 1.090895 0.136 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
Au1 Cu4 2.7906(12) . ?
Au1 Cu4 2.7905(12) 2_666 ?
Au1 Cu5 2.5937(11) 2_666 ?
Au1 Cu5 2.5937(11) . ?
Au1 Cu2 2.7783(12) 2_666 ?
Au1 Cu2 2.7783(12) . ?
Au1 Cu6 2.6608(12) 2_666 ?
Au1 Cu6 2.6608(12) . ?
Sb1 F2 1.867(6) . ?
Sb1 F2 1.868(6) 2_777 ?
Sb1 F3 1.872(7) 2_777 ?
Sb1 F3 1.872(7) . ?
Sb1 F1 1.866(6) 2_777 ?
Sb1 F1 1.866(6) . ?
Cu3 S5 2.263(2) . ?
Cu3 S4 2.250(2) . ?
Cu3 P2 2.202(2) . ?
Cu1 S6 2.286(2) . ?
Cu1 P3 2.211(2) . ?
Cu1 S3 2.257(2) . ?
Cu4 S2 2.284(2) . ?
Cu4 S6 2.293(2) 2_666 ?
Cu4 S4 2.273(2) . ?
Cu5 Cu2 3.0076(16) . ?
Cu5 Cu6 3.0166(16) . ?
Cu5 S2 2.307(2) . ?
Cu5 S5 2.295(2) . ?
Cu5 S3 2.287(2) . ?
Cu7 S1 2.266(2) . ?
Cu7 S2 2.250(2) . ?
Cu7 P1 2.210(2) . ?
Cu2 S1 2.293(2) 2_666 ?
Cu2 S5 2.274(2) . ?
Cu2 S6 2.279(2) . ?
Cu6 S1 2.264(2) . ?
Cu6 S4 2.306(2) 2_666 ?
Cu6 S3 2.290(2) . ?
S1 C20 1.789(4) . ?
S2 C16 1.796(4) . ?
S5 C8 1.791(4) . ?
S6 C30 1.795(4) . ?
P3 C1 1.834(4) . ?
P3 C6 1.828(4) . ?
P3 C52 1.840(4) . ?
S4 C4 1.784(4) . ?
S3 C34 1.791(4) . ?
P1 C10 1.834(4) . ?
P1 C49 1.832(4) . ?
P1 C61 1.857(5) . ?
P2 C24 1.826(4) . ?
P2 C42 1.826(4) . ?
P2 C54 1.840(4) . ?
C1 C81 1.3900 . ?
C1 C92 1.3900 . ?
C81 H81 0.9500 . ?
C81 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C92 1.3900 . ?
C92 H92 0.9500 . ?
C4 C80 1.3900 . ?
C4 C48 1.3900 . ?
C80 H80 0.9500 . ?
C80 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C36 1.3900 . ?
C36 C63 1.3900 . ?
C36 C21 1.521(10) . ?
C63 H63 0.9500 . ?
C63 C48 1.3900 . ?
C48 H48 0.9500 . ?
C6 C94 1.3900 . ?
C6 C70 1.3900 . ?
C94 H94 0.9500 . ?
C94 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C70 1.3900 . ?
C70 H70 0.9500 . ?
C8 C90 1.3900 . ?
C8 C12 1.3900 . ?
C90 H90 0.9500 . ?
C90 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C38 1.3900 . ?
C38 C40 1.3900 . ?
C38 C5 1.523(10) . ?
C40 H40 0.9500 . ?
C40 C12 1.3900 . ?
C12 H12 0.9500 . ?
C10 C55 1.3900 . ?
C10 C53 1.3900 . ?
C55 H55 0.9500 . ?
C55 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C53 1.3900 . ?
C53 H53 0.9500 . ?
C14 H14 0.9500 . ?
C14 C22 1.3900 . ?
C14 C30 1.3900 . ?
C22 H22 0.9500 . ?
C22 C32 1.3900 . ?
C32 C74 1.3900 . ?
C32 C11 1.531(10) . ?
C74 H74 0.9500 . ?
C74 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C30 1.3900 . ?
C16 C76 1.3900 . ?
C16 C50 1.3900 . ?
C76 H76 0.9500 . ?
C76 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C51 1.3900 . ?
C51 C75 1.3900 . ?
C51 C93 1.541(11) . ?
C75 H75 0.9500 . ?
C75 C50 1.3900 . ?
C50 H50 0.9500 . ?
C20 C88 1.3900 . ?
C20 C17 1.3900 . ?
C88 H88 0.9500 . ?
C88 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C79 1.3900 . ?
C79 C57 1.3900 . ?
C79 C95 1.526(12) . ?
C57 H57 0.9500 . ?
C57 C17 1.3900 . ?
C17 H17 0.9500 . ?
C24 C66 1.3900 . ?
C24 C56 1.3900 . ?
C66 H66 0.9500 . ?
C66 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C56 1.3900 . ?
C56 H56 0.9500 . ?
C28 H28 0.9500 . ?
C28 C42 1.3900 . ?
C28 C69 1.3900 . ?
C42 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C69 1.3900 . ?
C69 H69 0.9500 . ?
C34 C64 1.3900 . ?
C34 C19 1.3900 . ?
C64 H64 0.9500 . ?
C64 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C27 1.3900 . ?
C27 C73 1.3900 . ?
C27 C91 1.539(11) . ?
C73 H73 0.9500 . ?
C73 C19 1.3900 . ?
C19 H19 0.9500 . ?
C44 H44 0.9500 . ?
C44 C52 1.3900 . ?
C44 C46 1.3900 . ?
C52 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C46 1.3900 . ?
C46 H46 0.9500 . ?
C54 C60 1.3900 . ?
C54 C72 1.3900 . ?
C60 H60 0.9500 . ?
C60 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C72 1.3900 . ?
C72 H72 0.9500 . ?
C62 H62 0.9500 . ?
C62 C49 1.3900 . ?
C62 C65 1.3900 . ?
C49 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C65 1.3900 . ?
C65 H65 0.9500 . ?
C61 C41 1.3900 . ?
C61 C85 1.3900 . ?
C41 H41 0.9500 . ?
C41 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C85 1.3900 . ?
C85 H85 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 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
Cu4 Au1 Cu4 180.0 2_666 . ?
Cu5 Au1 Cu4 69.81(3) 2_666 2_666 ?
Cu5 Au1 Cu4 110.19(3) 2_666 . ?
Cu5 Au1 Cu4 110.19(3) . 2_666 ?
Cu5 Au1 Cu4 69.81(3) . . ?
Cu5 Au1 Cu5 180.0 2_666 . ?
Cu5 Au1 Cu2 67.99(3) 2_666 2_666 ?
Cu5 Au1 Cu2 112.01(3) 2_666 . ?
Cu5 Au1 Cu2 67.99(3) . . ?
Cu5 Au1 Cu2 112.01(3) . 2_666 ?
Cu5 Au1 Cu6 70.06(3) . . ?
Cu5 Au1 Cu6 109.94(3) 2_666 . ?
Cu5 Au1 Cu6 70.06(3) 2_666 2_666 ?
Cu5 Au1 Cu6 109.94(3) . 2_666 ?
Cu2 Au1 Cu4 109.13(3) . . ?
Cu2 Au1 Cu4 70.87(3) . 2_666 ?
Cu2 Au1 Cu4 70.87(3) 2_666 . ?
Cu2 Au1 Cu4 109.13(3) 2_666 2_666 ?
Cu2 Au1 Cu2 180.0 . 2_666 ?
Cu6 Au1 Cu4 74.35(3) 2_666 . ?
Cu6 Au1 Cu4 105.65(3) 2_666 2_666 ?
Cu6 Au1 Cu4 74.35(3) . 2_666 ?
Cu6 Au1 Cu4 105.65(3) . . ?
Cu6 Au1 Cu2 70.27(3) . 2_666 ?
Cu6 Au1 Cu2 70.27(3) 2_666 . ?
Cu6 Au1 Cu2 109.73(3) . . ?
Cu6 Au1 Cu2 109.73(3) 2_666 2_666 ?
Cu6 Au1 Cu6 180.00(5) . 2_666 ?
F2 Sb1 F2 180.0 . 2_777 ?
F2 Sb1 F3 90.0(3) . . ?
F2 Sb1 F3 90.0(3) . 2_777 ?
F2 Sb1 F3 90.0(3) 2_777 . ?
F2 Sb1 F3 90.0(3) 2_777 2_777 ?
F3 Sb1 F3 180.0(4) . 2_777 ?
F1 Sb1 F2 88.9(3) . 2_777 ?
F1 Sb1 F2 88.9(3) 2_777 . ?
F1 Sb1 F2 91.1(3) 2_777 2_777 ?
F1 Sb1 F2 91.1(3) . . ?
F1 Sb1 F3 90.7(4) . . ?
F1 Sb1 F3 89.3(4) . 2_777 ?
F1 Sb1 F3 90.7(4) 2_777 2_777 ?
F1 Sb1 F3 89.3(4) 2_777 . ?
F1 Sb1 F1 180.0 2_777 . ?
S4 Cu3 S5 97.45(8) . . ?
P2 Cu3 S5 135.43(9) . . ?
P2 Cu3 S4 127.09(9) . . ?
P3 Cu1 S6 129.01(8) . . ?
P3 Cu1 S3 133.04(8) . . ?
S3 Cu1 S6 97.27(8) . . ?
S2 Cu4 Au1 92.71(6) . . ?
S2 Cu4 S6 122.73(8) . 2_666 ?
S6 Cu4 Au1 91.37(6) 2_666 . ?
S4 Cu4 Au1 89.97(6) . . ?
S4 Cu4 S2 123.28(8) . . ?
S4 Cu4 S6 113.82(8) . 2_666 ?
Au1 Cu5 Cu2 58.92(3) . . ?
Au1 Cu5 Cu6 56.01(3) . . ?
Cu2 Cu5 Cu6 95.20(4) . . ?
S2 Cu5 Au1 97.47(6) . . ?
S2 Cu5 Cu2 142.95(7) . . ?
S2 Cu5 Cu6 92.79(6) . . ?
S5 Cu5 Au1 96.40(6) . . ?
S5 Cu5 Cu2 48.54(5) . . ?
S5 Cu5 Cu6 143.74(7) . . ?
S5 Cu5 S2 115.78(8) . . ?
S3 Cu5 Au1 95.76(6) . . ?
S3 Cu5 Cu2 94.93(6) . . ?
S3 Cu5 Cu6 48.82(6) . . ?
S3 Cu5 S2 117.04(8) . . ?
S3 Cu5 S5 123.35(8) . . ?
S2 Cu7 S1 98.84(8) . . ?
P1 Cu7 S1 122.08(8) . . ?
P1 Cu7 S2 138.43(9) . . ?
Au1 Cu2 Cu5 53.09(3) . . ?
S1 Cu2 Au1 91.48(6) 2_666 . ?
S1 Cu2 Cu5 135.12(7) 2_666 . ?
S5 Cu2 Au1 91.96(6) . . ?
S5 Cu2 Cu5 49.14(5) . . ?
S5 Cu2 S1 117.64(8) . 2_666 ?
S5 Cu2 S6 127.06(8) . . ?
S6 Cu2 Au1 91.97(6) . . ?
S6 Cu2 Cu5 95.03(6) . . ?
S6 Cu2 S1 114.99(8) . 2_666 ?
Au1 Cu6 Cu5 53.93(3) . . ?
S1 Cu6 Au1 95.25(6) . . ?
S1 Cu6 Cu5 97.43(6) . . ?
S1 Cu6 S4 122.39(8) . 2_666 ?
S1 Cu6 S3 124.52(8) . . ?
S4 Cu6 Au1 92.58(6) 2_666 . ?
S4 Cu6 Cu5 131.35(7) 2_666 . ?
S3 Cu6 Au1 93.87(6) . . ?
S3 Cu6 Cu5 48.72(6) . . ?
S3 Cu6 S4 111.66(8) . 2_666 ?
Cu7 S1 Cu2 118.41(9) . 2_666 ?
Cu6 S1 Cu7 112.59(9) . . ?
Cu6 S1 Cu2 86.82(7) . 2_666 ?
C20 S1 Cu7 112.4(2) . . ?
C20 S1 Cu2 112.4(2) . 2_666 ?
C20 S1 Cu6 111.8(2) . . ?
Cu4 S2 Cu5 84.47(7) . . ?
Cu7 S2 Cu4 111.34(8) . . ?
Cu7 S2 Cu5 117.65(9) . . ?
C16 S2 Cu4 116.18(19) . . ?
C16 S2 Cu5 105.1(2) . . ?
C16 S2 Cu7 117.61(19) . . ?
Cu3 S5 Cu5 121.60(9) . . ?
Cu3 S5 Cu2 112.49(9) . . ?
Cu2 S5 Cu5 82.32(7) . . ?
C8 S5 Cu3 113.5(2) . . ?
C8 S5 Cu5 106.6(2) . . ?
C8 S5 Cu2 117.09(19) . . ?
Cu1 S6 Cu4 111.50(8) . 2_666 ?
Cu2 S6 Cu1 117.59(9) . . ?
Cu2 S6 Cu4 89.85(8) . 2_666 ?
C30 S6 Cu1 112.3(2) . . ?
C30 S6 Cu4 112.22(17) . 2_666 ?
C30 S6 Cu2 111.5(2) . . ?
C1 P3 Cu1 108.2(2) . . ?
C1 P3 C52 104.5(3) . . ?
C6 P3 Cu1 118.8(2) . . ?
C6 P3 C1 101.8(3) . . ?
C6 P3 C52 103.6(3) . . ?
C52 P3 Cu1 117.97(19) . . ?
Cu3 S4 Cu4 117.82(9) . . ?
Cu3 S4 Cu6 107.62(9) . 2_666 ?
Cu4 S4 Cu6 92.05(8) . 2_666 ?
C4 S4 Cu3 115.2(2) . . ?
C4 S4 Cu4 117.66(19) . . ?
C4 S4 Cu6 101.10(19) . 2_666 ?
Cu1 S3 Cu5 119.83(9) . . ?
Cu1 S3 Cu6 113.49(9) . . ?
Cu5 S3 Cu6 82.47(7) . . ?
C34 S3 Cu1 115.9(2) . . ?
C34 S3 Cu5 107.8(2) . . ?
C34 S3 Cu6 112.9(2) . . ?
C10 P1 Cu7 116.44(19) . . ?
C10 P1 C61 101.9(3) . . ?
C49 P1 Cu7 110.5(2) . . ?
C49 P1 C10 105.3(3) . . ?
C49 P1 C61 103.3(3) . . ?
C61 P1 Cu7 117.8(2) . . ?
C24 P2 Cu3 116.80(19) . . ?
C24 P2 C42 100.7(3) . . ?
C24 P2 C54 103.1(3) . . ?
C42 P2 Cu3 113.1(2) . . ?
C42 P2 C54 107.0(3) . . ?
C54 P2 Cu3 114.7(2) . . ?
C81 C1 P3 117.0(3) . . ?
C81 C1 C92 120.0 . . ?
C92 C1 P3 123.0(3) . . ?
C1 C81 H81 120.0 . . ?
C23 C81 C1 120.0 . . ?
C23 C81 H81 120.0 . . ?
C81 C23 H23 120.0 . . ?
C89 C23 C81 120.0 . . ?
C89 C23 H23 120.0 . . ?
C23 C89 H89 120.0 . . ?
C23 C89 C9 120.0 . . ?
C9 C89 H89 120.0 . . ?
C89 C9 H9 120.0 . . ?
C89 C9 C92 120.0 . . ?
C92 C9 H9 120.0 . . ?
C1 C92 H92 120.0 . . ?
C9 C92 C1 120.0 . . ?
C9 C92 H92 120.0 . . ?
C80 C4 S4 122.0(3) . . ?
C80 C4 C48 120.0 . . ?
C48 C4 S4 117.9(3) . . ?
C4 C80 H80 120.0 . . ?
C26 C80 C4 120.0 . . ?
C26 C80 H80 120.0 . . ?
C80 C26 H26 120.0 . . ?
C80 C26 C36 120.0 . . ?
C36 C26 H26 120.0 . . ?
C26 C36 C63 120.0 . . ?
C26 C36 C21 120.6(6) . . ?
C63 C36 C21 119.4(6) . . ?
C36 C63 H63 120.0 . . ?
C48 C63 C36 120.0 . . ?
C48 C63 H63 120.0 . . ?
C4 C48 H48 120.0 . . ?
C63 C48 C4 120.0 . . ?
C63 C48 H48 120.0 . . ?
C94 C6 P3 117.7(3) . . ?
C94 C6 C70 120.0 . . ?
C70 C6 P3 122.2(3) . . ?
C6 C94 H94 120.0 . . ?
C6 C94 C83 120.0 . . ?
C83 C94 H94 120.0 . . ?
C94 C83 H83 120.0 . . ?
C94 C83 C13 120.0 . . ?
C13 C83 H83 120.0 . . ?
C83 C13 H13 120.0 . . ?
C35 C13 C83 120.0 . . ?
C35 C13 H13 120.0 . . ?
C13 C35 H35 120.0 . . ?
C70 C35 C13 120.0 . . ?
C70 C35 H35 120.0 . . ?
C6 C70 H70 120.0 . . ?
C35 C70 C6 120.0 . . ?
C35 C70 H70 120.0 . . ?
C90 C8 S5 118.7(3) . . ?
C90 C8 C12 120.0 . . ?
C12 C8 S5 121.0(3) . . ?
C8 C90 H90 120.0 . . ?
C8 C90 C67 120.0 . . ?
C67 C90 H90 120.0 . . ?
C90 C67 H67 120.0 . . ?
C38 C67 C90 120.0 . . ?
C38 C67 H67 120.0 . . ?
C67 C38 C40 120.0 . . ?
C67 C38 C5 119.2(6) . . ?
C40 C38 C5 120.6(6) . . ?
C38 C40 H40 120.0 . . ?
C12 C40 C38 120.0 . . ?
C12 C40 H40 120.0 . . ?
C8 C12 H12 120.0 . . ?
C40 C12 C8 120.0 . . ?
C40 C12 H12 120.0 . . ?
C55 C10 P1 122.3(3) . . ?
C55 C10 C53 120.0 . . ?
C53 C10 P1 117.2(3) . . ?
C10 C55 H55 120.0 . . ?
C39 C55 C10 120.0 . . ?
C39 C55 H55 120.0 . . ?
C55 C39 H39 120.0 . . ?
C43 C39 C55 120.0 . . ?
C43 C39 H39 120.0 . . ?
C39 C43 H43 120.0 . . ?
C39 C43 C2 120.0 . . ?
C2 C43 H43 120.0 . . ?
C43 C2 H2 120.0 . . ?
C53 C2 C43 120.0 . . ?
C53 C2 H2 120.0 . . ?
C10 C53 H53 120.0 . . ?
C2 C53 C10 120.0 . . ?
C2 C53 H53 120.0 . . ?
C22 C14 H14 120.0 . . ?
C22 C14 C30 120.0 . . ?
C30 C14 H14 120.0 . . ?
C14 C22 H22 120.0 . . ?
C14 C22 C32 120.0 . . ?
C32 C22 H22 120.0 . . ?
C22 C32 C11 119.6(5) . . ?
C74 C32 C22 120.0 . . ?
C74 C32 C11 120.3(5) . . ?
C32 C74 H74 120.0 . . ?
C32 C74 C18 120.0 . . ?
C18 C74 H74 120.0 . . ?
C74 C18 H18 120.0 . . ?
C74 C18 C30 120.0 . . ?
C30 C18 H18 120.0 . . ?
C14 C30 S6 118.8(3) . . ?
C18 C30 S6 120.6(3) . . ?
C18 C30 C14 120.0 . . ?
C76 C16 S2 119.6(3) . . ?
C76 C16 C50 120.0 . . ?
C50 C16 S2 120.2(3) . . ?
C16 C76 H76 120.0 . . ?
C16 C76 C86 120.0 . . ?
C86 C76 H76 120.0 . . ?
C76 C86 H86 120.0 . . ?
C51 C86 C76 120.0 . . ?
C51 C86 H86 120.0 . . ?
C86 C51 C75 120.0 . . ?
C86 C51 C93 120.8(6) . . ?
C75 C51 C93 118.8(6) . . ?
C51 C75 H75 120.0 . . ?
C50 C75 C51 120.0 . . ?
C50 C75 H75 120.0 . . ?
C16 C50 H50 120.0 . . ?
C75 C50 C16 120.0 . . ?
C75 C50 H50 120.0 . . ?
C88 C20 S1 120.8(3) . . ?
C88 C20 C17 120.0 . . ?
C17 C20 S1 118.9(3) . . ?
C20 C88 H88 120.0 . . ?
C20 C88 C45 120.0 . . ?
C45 C88 H88 120.0 . . ?
C88 C45 H45 120.0 . . ?
C88 C45 C79 120.0 . . ?
C79 C45 H45 120.0 . . ?
C45 C79 C57 120.0 . . ?
C45 C79 C95 120.5(8) . . ?
C57 C79 C95 119.5(8) . . ?
C79 C57 H57 120.0 . . ?
C17 C57 C79 120.0 . . ?
C17 C57 H57 120.0 . . ?
C20 C17 H17 120.0 . . ?
C57 C17 C20 120.0 . . ?
C57 C17 H17 120.0 . . ?
C66 C24 P2 117.0(3) . . ?
C66 C24 C56 120.0 . . ?
C56 C24 P2 122.9(3) . . ?
C24 C66 H66 120.0 . . ?
C84 C66 C24 120.0 . . ?
C84 C66 H66 120.0 . . ?
C66 C84 H84 120.0 . . ?
C66 C84 C68 120.0 . . ?
C68 C84 H84 120.0 . . ?
C84 C68 H68 120.0 . . ?
C82 C68 C84 120.0 . . ?
C82 C68 H68 120.0 . . ?
C68 C82 H82 120.0 . . ?
C56 C82 C68 120.0 . . ?
C56 C82 H82 120.0 . . ?
C24 C56 H56 120.0 . . ?
C82 C56 C24 120.0 . . ?
C82 C56 H56 120.0 . . ?
C42 C28 H28 120.0 . . ?
C42 C28 C69 120.0 . . ?
C69 C28 H28 120.0 . . ?
C28 C42 P2 123.1(3) . . ?
C96 C42 P2 116.9(3) . . ?
C96 C42 C28 120.0 . . ?
C42 C96 H96 120.0 . . ?
C42 C96 C58 120.0 . . ?
C58 C96 H96 120.0 . . ?
C96 C58 H58 120.0 . . ?
C7 C58 C96 120.0 . . ?
C7 C58 H58 120.0 . . ?
C58 C7 H7 120.0 . . ?
C58 C7 C69 120.0 . . ?
C69 C7 H7 120.0 . . ?
C28 C69 H69 120.0 . . ?
C7 C69 C28 120.0 . . ?
C7 C69 H69 120.0 . . ?
C64 C34 S3 120.7(3) . . ?
C64 C34 C19 120.0 . . ?
C19 C34 S3 119.2(3) . . ?
C34 C64 H64 120.0 . . ?
C25 C64 C34 120.0 . . ?
C25 C64 H64 120.0 . . ?
C64 C25 H25 120.0 . . ?
C64 C25 C27 120.0 . . ?
C27 C25 H25 120.0 . . ?
C25 C27 C91 120.3(6) . . ?
C73 C27 C25 120.0 . . ?
C73 C27 C91 119.7(6) . . ?
C27 C73 H73 120.0 . . ?
C27 C73 C19 120.0 . . ?
C19 C73 H73 120.0 . . ?
C34 C19 H19 120.0 . . ?
C73 C19 C34 120.0 . . ?
C73 C19 H19 120.0 . . ?
C52 C44 H44 120.0 . . ?
C52 C44 C46 120.0 . . ?
C46 C44 H44 120.0 . . ?
C44 C52 P3 117.8(3) . . ?
C37 C52 P3 122.2(3) . . ?
C37 C52 C44 120.0 . . ?
C52 C37 H37 120.0 . . ?
C29 C37 C52 120.0 . . ?
C29 C37 H37 120.0 . . ?
C37 C29 H29 120.0 . . ?
C37 C29 C78 120.0 . . ?
C78 C29 H29 120.0 . . ?
C29 C78 H78 120.0 . . ?
C46 C78 C29 120.0 . . ?
C46 C78 H78 120.0 . . ?
C44 C46 H46 120.0 . . ?
C78 C46 C44 120.0 . . ?
C78 C46 H46 120.0 . . ?
C60 C54 P2 121.7(3) . . ?
C60 C54 C72 120.0 . . ?
C72 C54 P2 118.1(3) . . ?
C54 C60 H60 120.0 . . ?
C3 C60 C54 120.0 . . ?
C3 C60 H60 120.0 . . ?
C60 C3 H3 120.0 . . ?
C60 C3 C15 120.0 . . ?
C15 C3 H3 120.0 . . ?
C3 C15 H15 120.0 . . ?
C3 C15 C33 120.0 . . ?
C33 C15 H15 120.0 . . ?
C15 C33 H33 120.0 . . ?
C15 C33 C72 120.0 . . ?
C72 C33 H33 120.0 . . ?
C54 C72 H72 120.0 . . ?
C33 C72 C54 120.0 . . ?
C33 C72 H72 120.0 . . ?
C49 C62 H62 120.0 . . ?
C49 C62 C65 120.0 . . ?
C65 C62 H62 120.0 . . ?
C62 C49 P1 122.7(3) . . ?
C62 C49 C31 120.0 . . ?
C31 C49 P1 117.3(3) . . ?
C49 C31 H31 120.0 . . ?
C71 C31 C49 120.0 . . ?
C71 C31 H31 120.0 . . ?
C31 C71 H71 120.0 . . ?
C31 C71 C59 120.0 . . ?
C59 C71 H71 120.0 . . ?
C71 C59 H59 120.0 . . ?
C65 C59 C71 120.0 . . ?
C65 C59 H59 120.0 . . ?
C62 C65 H65 120.0 . . ?
C59 C65 C62 120.0 . . ?
C59 C65 H65 120.0 . . ?
C41 C61 P1 122.2(3) . . ?
C41 C61 C85 120.0 . . ?
C85 C61 P1 117.4(3) . . ?
C61 C41 H41 120.0 . . ?
C77 C41 C61 120.0 . . ?
C77 C41 H41 120.0 . . ?
C41 C77 H77 120.0 . . ?
C41 C77 C87 120.0 . . ?
C87 C77 H77 120.0 . . ?
C77 C87 H87 120.0 . . ?
C47 C87 C77 120.0 . . ?
C47 C87 H87 120.0 . . ?
C87 C47 H47 120.0 . . ?
C87 C47 C85 120.0 . . ?
C85 C47 H47 120.0 . . ?
C61 C85 H85 120.0 . . ?
C47 C85 C61 120.0 . . ?
C47 C85 H85 120.0 . . ?
C38 C5 H5A 109.5 . . ?
C38 C5 H5B 109.5 . . ?
C38 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C36 C21 H21A 109.5 . . ?
C36 C21 H21B 109.5 . . ?
C36 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C11 H11A 109.5 . . ?
C32 C11 H11B 109.5 . . ?
C32 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C27 C91 H91A 109.5 . . ?
C27 C91 H91B 109.5 . . ?
C27 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C51 C93 H93A 109.5 . . ?
C51 C93 H93B 109.5 . . ?
C51 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C79 C95 H95A 109.5 . . ?
C79 C95 H95B 109.5 . . ?
C79 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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
Cu3 S5 C8 C90 -73.7(3) . . . . ?
Cu3 S5 C8 C12 100.1(3) . . . . ?
Cu3 S4 C4 C80 119.5(3) . . . . ?
Cu3 S4 C4 C48 -59.4(3) . . . . ?
Cu3 P2 C24 C66 45.6(4) . . . . ?
Cu3 P2 C24 C56 -136.0(3) . . . . ?
Cu3 P2 C42 C28 -127.5(3) . . . . ?
Cu3 P2 C42 C96 55.1(4) . . . . ?
Cu3 P2 C54 C60 -122.0(3) . . . . ?
Cu3 P2 C54 C72 52.5(4) . . . . ?
Cu1 S6 C30 C14 58.7(3) . . . . ?
Cu1 S6 C30 C18 -112.2(3) . . . . ?
Cu1 P3 C1 C81 -75.0(3) . . . . ?
Cu1 P3 C1 C92 102.7(4) . . . . ?
Cu1 P3 C6 C94 -30.1(4) . . . . ?
Cu1 P3 C6 C70 152.2(3) . . . . ?
Cu1 P3 C52 C44 -31.2(4) . . . . ?
Cu1 P3 C52 C37 148.8(3) . . . . ?
Cu1 S3 C34 C64 82.1(4) . . . . ?
Cu1 S3 C34 C19 -93.7(4) . . . . ?
Cu4 S2 C16 C76 -174.3(3) . . . . ?
Cu4 S2 C16 C50 1.0(4) . . . . ?
Cu4 S6 C30 C14 -174.7(3) 2_666 . . . ?
Cu4 S6 C30 C18 14.4(4) 2_666 . . . ?
Cu4 S4 C4 C80 -26.5(4) . . . . ?
Cu4 S4 C4 C48 154.6(2) . . . . ?
Cu5 S2 C16 C76 94.4(3) . . . . ?
Cu5 S2 C16 C50 -90.2(3) . . . . ?
Cu5 S5 C8 C90 62.9(3) . . . . ?
Cu5 S5 C8 C12 -123.3(3) . . . . ?
Cu5 S3 C34 C64 -140.5(3) . . . . ?
Cu5 S3 C34 C19 43.7(4) . . . . ?
Cu7 S1 C20 C88 -117.9(3) . . . . ?
Cu7 S1 C20 C17 55.0(4) . . . . ?
Cu7 S2 C16 C76 -38.7(4) . . . . ?
Cu7 S2 C16 C50 136.6(3) . . . . ?
Cu7 P1 C10 C55 -154.0(3) . . . . ?
Cu7 P1 C10 C53 34.4(4) . . . . ?
Cu7 P1 C49 C62 -127.1(3) . . . . ?
Cu7 P1 C49 C31 50.8(4) . . . . ?
Cu7 P1 C61 C41 -158.0(3) . . . . ?
Cu7 P1 C61 C85 29.3(4) . . . . ?
Cu2 S1 C20 C88 18.7(4) 2_666 . . . ?
Cu2 S1 C20 C17 -168.4(3) 2_666 . . . ?
Cu2 S5 C8 C90 152.6(3) . . . . ?
Cu2 S5 C8 C12 -33.6(4) . . . . ?
Cu2 S6 C30 C14 -75.6(3) . . . . ?
Cu2 S6 C30 C18 113.5(3) . . . . ?
Cu6 S1 C20 C88 114.4(3) . . . . ?
Cu6 S1 C20 C17 -72.7(4) . . . . ?
Cu6 S4 C4 C80 -124.8(3) 2_666 . . . ?
Cu6 S4 C4 C48 56.3(3) 2_666 . . . ?
Cu6 S3 C34 C64 -51.3(4) . . . . ?
Cu6 S3 C34 C19 132.9(3) . . . . ?
S1 C20 C88 C45 172.9(5) . . . . ?
S1 C20 C17 C57 -173.0(5) . . . . ?
S2 C16 C76 C86 175.4(4) . . . . ?
S2 C16 C50 C75 -175.4(4) . . . . ?
S5 C8 C90 C67 173.9(4) . . . . ?
S5 C8 C12 C40 -173.7(4) . . . . ?
P3 C1 C81 C23 177.7(5) . . . . ?
P3 C1 C92 C9 -177.6(5) . . . . ?
P3 C6 C94 C83 -177.8(4) . . . . ?
P3 C6 C70 C35 177.7(5) . . . . ?
P3 C52 C37 C29 180.0(4) . . . . ?
S4 C4 C80 C26 -178.9(4) . . . . ?
S4 C4 C48 C63 179.0(4) . . . . ?
S3 C34 C64 C25 -175.7(5) . . . . ?
S3 C34 C19 C73 175.8(5) . . . . ?
P1 C10 C55 C39 -171.3(5) . . . . ?
P1 C10 C53 C2 171.7(4) . . . . ?
P1 C49 C31 C71 -178.0(4) . . . . ?
P1 C61 C41 C77 -172.6(5) . . . . ?
P1 C61 C85 C47 173.0(5) . . . . ?
P2 C24 C66 C84 178.5(4) . . . . ?
P2 C24 C56 C82 -178.4(4) . . . . ?
P2 C42 C96 C58 177.6(4) . . . . ?
P2 C54 C60 C3 174.4(5) . . . . ?
P2 C54 C72 C33 -174.6(4) . . . . ?
C1 P3 C6 C94 -148.7(3) . . . . ?
C1 P3 C6 C70 33.6(4) . . . . ?
C1 P3 C52 C44 89.0(4) . . . . ?
C1 P3 C52 C37 -91.0(4) . . . . ?
C1 C81 C23 C89 0.0 . . . . ?
C81 C1 C92 C9 0.0 . . . . ?
C81 C23 C89 C9 0.0 . . . . ?
C23 C89 C9 C92 0.0 . . . . ?
C89 C9 C92 C1 0.0 . . . . ?
C92 C1 C81 C23 0.0 . . . . ?
C4 C80 C26 C36 0.0 . . . . ?
C80 C4 C48 C63 0.0 . . . . ?
C80 C26 C36 C63 0.0 . . . . ?
C80 C26 C36 C21 -178.6(7) . . . . ?
C26 C36 C63 C48 0.0 . . . . ?
C36 C63 C48 C4 0.0 . . . . ?
C48 C4 C80 C26 0.0 . . . . ?
C6 P3 C1 C81 51.0(4) . . . . ?
C6 P3 C1 C92 -131.4(4) . . . . ?
C6 P3 C52 C44 -164.8(3) . . . . ?
C6 P3 C52 C37 15.2(4) . . . . ?
C6 C94 C83 C13 0.0 . . . . ?
C94 C6 C70 C35 0.0 . . . . ?
C94 C83 C13 C35 0.0 . . . . ?
C83 C13 C35 C70 0.0 . . . . ?
C13 C35 C70 C6 0.0 . . . . ?
C70 C6 C94 C83 0.0 . . . . ?
C8 C90 C67 C38 0.0 . . . . ?
C90 C8 C12 C40 0.0 . . . . ?
C90 C67 C38 C40 0.0 . . . . ?
C90 C67 C38 C5 -175.2(7) . . . . ?
C67 C38 C40 C12 0.0 . . . . ?
C38 C40 C12 C8 0.0 . . . . ?
C12 C8 C90 C67 0.0 . . . . ?
C10 P1 C49 C62 106.3(4) . . . . ?
C10 P1 C49 C31 -75.7(4) . . . . ?
C10 P1 C61 C41 -29.2(5) . . . . ?
C10 P1 C61 C85 158.0(4) . . . . ?
C10 C55 C39 C43 0.0 . . . . ?
C55 C10 C53 C2 0.0 . . . . ?
C55 C39 C43 C2 0.0 . . . . ?
C39 C43 C2 C53 0.0 . . . . ?
C43 C2 C53 C10 0.0 . . . . ?
C53 C10 C55 C39 0.0 . . . . ?
C14 C22 C32 C74 0.0 . . . . ?
C14 C22 C32 C11 177.4(7) . . . . ?
C22 C14 C30 S6 -171.0(4) . . . . ?
C22 C14 C30 C18 0.0 . . . . ?
C22 C32 C74 C18 0.0 . . . . ?
C32 C74 C18 C30 0.0 . . . . ?
C74 C18 C30 S6 170.8(4) . . . . ?
C74 C18 C30 C14 0.0 . . . . ?
C30 C14 C22 C32 0.0 . . . . ?
C16 C76 C86 C51 0.0 . . . . ?
C76 C16 C50 C75 0.0 . . . . ?
C76 C86 C51 C75 0.0 . . . . ?
C76 C86 C51 C93 -172.9(8) . . . . ?
C86 C51 C75 C50 0.0 . . . . ?
C51 C75 C50 C16 0.0 . . . . ?
C50 C16 C76 C86 0.0 . . . . ?
C20 C88 C45 C79 0.0 . . . . ?
C88 C20 C17 C57 0.0 . . . . ?
C88 C45 C79 C57 0.0 . . . . ?
C88 C45 C79 C95 -178.8(9) . . . . ?
C45 C79 C57 C17 0.0 . . . . ?
C79 C57 C17 C20 0.0 . . . . ?
C17 C20 C88 C45 0.0 . . . . ?
C24 P2 C42 C28 107.1(4) . . . . ?
C24 P2 C42 C96 -70.4(4) . . . . ?
C24 P2 C54 C60 6.0(4) . . . . ?
C24 P2 C54 C72 -179.5(3) . . . . ?
C24 C66 C84 C68 0.0 . . . . ?
C66 C24 C56 C82 0.0 . . . . ?
C66 C84 C68 C82 0.0 . . . . ?
C84 C68 C82 C56 0.0 . . . . ?
C68 C82 C56 C24 0.0 . . . . ?
C56 C24 C66 C84 0.0 . . . . ?
C28 C42 C96 C58 0.0 . . . . ?
C42 P2 C24 C66 168.4(3) . . . . ?
C42 P2 C24 C56 -13.1(4) . . . . ?
C42 P2 C54 C60 111.7(4) . . . . ?
C42 P2 C54 C72 -73.8(4) . . . . ?
C42 C28 C69 C7 0.0 . . . . ?
C42 C96 C58 C7 0.0 . . . . ?
C96 C58 C7 C69 0.0 . . . . ?
C58 C7 C69 C28 0.0 . . . . ?
C69 C28 C42 P2 -177.4(5) . . . . ?
C69 C28 C42 C96 0.0 . . . . ?
C34 C64 C25 C27 0.0 . . . . ?
C64 C34 C19 C73 0.0 . . . . ?
C64 C25 C27 C73 0.0 . . . . ?
C64 C25 C27 C91 178.5(9) . . . . ?
C25 C27 C73 C19 0.0 . . . . ?
C27 C73 C19 C34 0.0 . . . . ?
C19 C34 C64 C25 0.0 . . . . ?
C44 C52 C37 C29 0.0 . . . . ?
C52 P3 C1 C81 158.5(3) . . . . ?
C52 P3 C1 C92 -23.8(4) . . . . ?
C52 P3 C6 C94 103.1(4) . . . . ?
C52 P3 C6 C70 -74.7(4) . . . . ?
C52 C44 C46 C78 0.0 . . . . ?
C52 C37 C29 C78 0.0 . . . . ?
C37 C29 C78 C46 0.0 . . . . ?
C29 C78 C46 C44 0.0 . . . . ?
C46 C44 C52 P3 -180.0(4) . . . . ?
C46 C44 C52 C37 0.0 . . . . ?
C54 P2 C24 C66 -81.1(4) . . . . ?
C54 P2 C24 C56 97.3(4) . . . . ?
C54 P2 C42 C28 -0.3(4) . . . . ?
C54 P2 C42 C96 -177.8(3) . . . . ?
C54 C60 C3 C15 0.0 . . . . ?
C60 C54 C72 C33 0.0 . . . . ?
C60 C3 C15 C33 0.0 . . . . ?
C3 C15 C33 C72 0.0 . . . . ?
C15 C33 C72 C54 0.0 . . . . ?
C72 C54 C60 C3 0.0 . . . . ?
C62 C49 C31 C71 0.0 . . . . ?
C49 P1 C10 C55 -31.2(4) . . . . ?
C49 P1 C10 C53 157.3(3) . . . . ?
C49 P1 C61 C41 79.9(5) . . . . ?
C49 P1 C61 C85 -92.9(4) . . . . ?
C49 C62 C65 C59 0.0 . . . . ?
C49 C31 C71 C59 0.0 . . . . ?
C31 C71 C59 C65 0.0 . . . . ?
C71 C59 C65 C62 0.0 . . . . ?
C65 C62 C49 P1 177.9(5) . . . . ?
C65 C62 C49 C31 0.0 . . . . ?
C61 P1 C10 C55 76.3(4) . . . . ?
C61 P1 C10 C53 -95.2(4) . . . . ?
C61 P1 C49 C62 -0.2(4) . . . . ?
C61 P1 C49 C31 177.7(3) . . . . ?
C61 C41 C77 C87 0.0 . . . . ?
C41 C61 C85 C47 0.0 . . . . ?
C41 C77 C87 C47 0.0 . . . . ?
C77 C87 C47 C85 0.0 . . . . ?
C87 C47 C85 C61 0.0 . . . . ?
C85 C61 C41 C77 0.0 . . . . ?
C5 C38 C40 C12 175.1(7) . . . . ?
C21 C36 C63 C48 178.7(7) . . . . ?
C11 C32 C74 C18 -177.4(7) . . . . ?
C91 C27 C73 C19 -178.5(9) . . . . ?
C93 C51 C75 C50 173.0(8) . . . . ?
C95 C79 C57 C17 178.8(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 46 electrons were 
found in a volume of 135Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 42 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 135 46 '1 CH2Cl2'

_platon_squeeze_void_probe_radius 1.20
_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 3.556
_oxdiff_exptl_absorpt_empirical_full_min 0.281
####################################################################### 
# 
# 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_aucu_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2496270'
loop_
_audit_author_name
_audit_author_address
'Lin Zhu'
;Anhui University
China
;
_audit_update_record             
;
2025-10-18 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2025-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C216 Cu14 P6 S12'
_chemical_formula_sum            'C216 Au Cu14 P6 S12'
_chemical_formula_weight         4251.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 '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'

_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                   19.4553(2)
_cell_length_b                   27.6070(5)
_cell_length_c                   21.0119(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.8050(10)
_cell_angle_gamma                90
_cell_volume                     11227.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36993
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      77.7290
_cell_measurement_theta_min      2.8030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4126
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -80.00   2.00   0.50    1.00    --  -49.62 100.00  79.00  164
  2  ω    -13.00  24.00   0.50    1.00    --   49.62-100.00 -26.00   74
  3  ω   -102.00 -35.00   0.50    4.00    -- -104.50 100.00  79.00  134
  4  ω   -152.00-127.00   0.50    4.00    -- -104.50-100.00 -26.00   50
  5  ω     63.00 106.00   0.50    4.00    --  106.94-100.00 -26.00   86
  6  ω     92.00 169.00   0.50    4.00    --  106.94 100.00  79.00  154
  7  ω   -120.00 -31.00   0.50    1.00    --  -49.62 -77.00-180.00  178
  8  ω    -21.00   5.00   0.50    1.00    --  -49.62  19.00-120.00   52
  9  ω    -14.00  30.00   0.50    1.00    --   49.62 -19.00 -60.00   88
 10  ω    -62.00 -34.00   0.50    4.00    -- -104.50  57.00-150.00   56
 11  ω    -59.00 -34.00   0.50    4.00    -- -104.50  57.00  90.00   50
 12  ω    -62.00 -36.00   0.50    4.00    -- -104.50  57.00 -60.00   52
 13  ω    -59.00 -32.00   0.50    4.00    -- -104.50  57.00  60.00   54
 14  ω    -62.00 -32.00   0.50    4.00    -- -104.50  57.00-180.00   60
 15  ω    -58.00 -32.00   0.50    4.00    -- -104.50  57.00-120.00   52
 16  ω    -61.00 -32.00   0.50    4.00    -- -104.50  57.00 -90.00   58
 17  ω     36.00 107.00   0.50    4.00    --  106.94 -77.00 -30.00  142
 18  ω     43.00  69.00   0.50    4.00    --  106.94 -57.00-150.00   52
 19  ω     35.00  68.00   0.50    4.00    --  106.94 -57.00  30.00   66
 20  ω     35.00  60.00   0.50    4.00    --  106.94 -57.00-120.00   50
 21  ω     45.00  97.00   0.50    4.00    --  106.94 -99.00-150.00  104
 22  ω     44.00  88.00   0.50    4.00    --  106.94 -99.00-120.00   88
 23  ω     77.00 106.00   0.50    4.00    --  106.94 -99.00 120.00   58
 24  ω     37.00  62.00   0.50    4.00    --  106.94 -57.00 150.00   50
 25  ω    133.00 177.00   0.50    4.00    --  106.94  38.00-120.00   88
 26  ω     35.00  69.00   0.50    4.00    --  106.94 -57.00 120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17315
_reflns_number_total             18938
_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       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -2.816
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18938
_refine_ls_number_restraints     4655
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1663P)²+104.8937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C89-C85 = C89-C19 = C96-C21 = C96-C3 = C87-C83 = C97-C83 = C91-C107 = C91-C47
 = C43-C105 = C53-C105 = C50-C102 = C50-C104
 1.54 with sigma of 0.01
 C43-C105
 1.54 with sigma of 0.01
 C39-C105
 1.52 with sigma of 0.01
 C105-C53
 1.5 with sigma of 0.02
 C85-C19 \\sim C53-C43
 with sigma of 0.02
 C75-C53 \\sim C75-C43
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34 \\sim C36
\\sim C38 \\sim C40 \\sim C42 \\sim C46 \\sim C48 \\sim C50 \\sim C52 \\sim C54
\\sim C56 \\sim C58 \\sim C60 \\sim C62 \\sim C64 \\sim C66 \\sim C68 \\sim C70
\\sim C72 \\sim C74 \\sim C76 \\sim C80 \\sim C82 \\sim C84 \\sim C86 \\sim C88
\\sim C90 \\sim C92 \\sim C94 \\sim C96 \\sim C98 \\sim C100 \\sim C102 \\sim
C104 \\sim C106 \\sim C108 \\sim C27 \\sim C55 \\sim C7 \\sim C57 \\sim C29
\\sim C15 \\sim C61 \\sim C31 \\sim C63 \\sim C2 \\sim C65 \\sim C33 \\sim C67
\\sim C17 \\sim C69 \\sim C35 \\sim C71 \\sim C9 \\sim C73 \\sim C37 \\sim C19
\\sim C77 \\sim C75 \\sim C44 \\sim C20 \\sim C78 \\sim C59 \\sim C39 \\sim C79
\\sim C5 \\sim C81 \\sim C41 \\sim C83 \\sim C21 \\sim C85 \\sim C43 \\sim C87
\\sim C11 \\sim C89 \\sim C45 \\sim C91 \\sim C23 \\sim C93 \\sim C47 \\sim C95
\\sim C3 \\sim C97 \\sim C49 \\sim C99 \\sim C25 \\sim C101 \\sim C51 \\sim
C103 \\sim C13 \\sim C105 \\sim C53 \\sim C107: within 5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 5A
C47 \\sim C107 \\sim C95 \\sim C79 \\sim C2 \\sim C93 \\sim C13 \\sim C97 \\sim
C83 \\sim C87 \\sim C105 \\sim C43 \\sim C53 \\sim C39 \\sim C59 \\sim C78
\\sim C75 \\sim C49 \\sim C99 \\sim C25 \\sim C101 \\sim C51 \\sim C3 \\sim C21
\\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C47) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C51) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Fitted hexagon refined as free rotating group:
 C75(C44,C20,C78,C59,C39), C49(C99,C25,C101,C51,C103)
;
_atom_sites_solution_hydrogens   .
_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 0.500000 0.500000 0.500000 0.03449(16) Uani 1 2 d S . P . .
Cu5 Cu 0.43135(6) 0.43148(4) 0.42665(5) 0.0298(3) Uani 1 1 d . . . . .
Cu7 Cu 0.38459(6) 0.47778(4) 0.54114(5) 0.0301(3) Uani 1 1 d . . . . .
Cu4 Cu 0.44614(6) 0.34438(4) 0.56818(5) 0.0308(3) Uani 1 1 d . . . . .
Cu6 Cu 0.28570(6) 0.51814(4) 0.37964(5) 0.0333(3) Uani 1 1 d . . . . .
Cu3 Cu 0.51802(6) 0.46577(4) 0.62200(5) 0.0331(3) Uani 1 1 d . . . . .
Cu2 Cu 0.41735(6) 0.57292(5) 0.67615(6) 0.0380(3) Uani 1 1 d . . . . .
Cu1 Cu 0.41592(6) 0.57913(4) 0.49931(6) 0.0361(3) Uani 1 1 d . . . . .
S1 S 0.52286(9) 0.54249(6) 0.66388(8) 0.0269(4) Uani 1 1 d . . . . .
S6 S 0.32471(9) 0.45790(6) 0.44545(8) 0.0285(4) Uani 1 1 d . . . . .
S2 S 0.49177(10) 0.37005(6) 0.47928(8) 0.0286(4) Uani 1 1 d . . . . .
S3 S 0.42295(10) 0.41732(6) 0.60930(8) 0.0290(4) Uani 1 1 d . . . . .
S4 S 0.37779(10) 0.56844(7) 0.39412(9) 0.0314(4) Uani 1 1 d . . . . .
S5 S 0.36091(9) 0.55158(7) 0.58225(8) 0.0301(4) Uani 1 1 d . . . . .
P1 P 0.44101(12) 0.26912(7) 0.60274(9) 0.0348(4) Uani 1 1 d . . . . .
P3 P 0.19759(12) 0.52700(9) 0.30615(11) 0.0440(5) Uani 1 1 d . . . . .
P2 P 0.38731(12) 0.61763(10) 0.75529(12) 0.0498(6) Uani 1 1 d . . . . .
C1 C 0.2636(5) 0.4158(4) 0.4697(4) 0.0457(13) Uani 1 1 d . U . . .
C4 C 0.2034(6) 0.4330(4) 0.4924(5) 0.0561(12) Uani 1 1 d . U . . .
C6 C 0.5807(5) 0.5485(4) 0.7345(5) 0.0510(14) Uani 1 1 d . U . . .
C8 C 0.6434(6) 0.5719(4) 0.7340(5) 0.0533(15) Uani 1 1 d . U . . .
C10 C 0.3616(6) 0.6245(4) 0.3531(5) 0.0564(14) Uani 1 1 d . U . . .
C12 C 0.3993(6) 0.6380(4) 0.3036(5) 0.0577(15) Uani 1 1 d . U . . .
C14 C 0.5054(6) 0.3204(4) 0.4280(5) 0.0531(14) Uani 1 1 d . U . . .
C16 C 0.4514(5) 0.2633(4) 0.6904(5) 0.0499(13) Uani 1 1 d . U . . .
C18 C 0.4712(5) 0.2611(4) 0.8231(4) 0.0489(17) Uani 1 1 d . U . . .
C22 C 0.4594(6) 0.6513(4) 0.7968(5) 0.0580(13) Uani 1 1 d . U . . .
C24 C 0.3657(5) 0.4176(4) 0.6704(5) 0.0487(13) Uani 1 1 d . U . . .
C26 C 0.2202(6) 0.5585(4) 0.2348(6) 0.0632(13) Uani 1 1 d . U . . .
C28 C 0.2750(6) 0.3660(4) 0.4666(5) 0.0533(13) Uani 1 1 d . U . . .
C30 C 0.1551(5) 0.3997(4) 0.5100(5) 0.0541(13) Uani 1 1 d . U . . .
C32 C 0.4352(6) 0.3038(4) 0.7252(5) 0.0510(13) Uani 1 1 d . U . . .
C34 C 0.3820(6) 0.6806(4) 0.2703(6) 0.0613(15) Uani 1 1 d . U . . .
C36 C 0.3619(6) 0.2354(4) 0.5771(5) 0.0539(13) Uani 1 1 d . U . . .
C38 C 0.6861(6) 0.5795(4) 0.7913(5) 0.0587(16) Uani 1 1 d . U . . .
C40 C 0.1647(5) 0.3499(4) 0.5057(5) 0.0512(14) Uani 1 1 d . U . . .
C42 C 0.4458(6) 0.3024(4) 0.7927(5) 0.0521(14) Uani 1 1 d . U . . .
C46 C 0.3844(6) 0.4403(4) 0.7286(5) 0.0608(13) Uani 1 1 d . U . . .
C48 C 0.3018(6) 0.3952(4) 0.6594(5) 0.0558(12) Uani 1 1 d . U . . .
C50 C 0.1108(6) 0.3151(4) 0.5267(4) 0.0565(15) Uani 1 1 d D U . . .
C52 C 0.5608(6) 0.5309(5) 0.7920(5) 0.0622(14) Uani 1 1 d . U . . .
C54 C 0.5143(6) 0.6613(4) 0.7635(5) 0.0590(14) Uani 1 1 d . U . . .
C56 C 0.5701(6) 0.7040(5) 0.8546(5) 0.0625(15) Uani 1 1 d . U . . .
C58 C 0.4505(6) 0.2943(4) 0.3998(5) 0.0591(14) Uani 1 1 d . U . . .
C60 C 0.5721(7) 0.3060(4) 0.4180(5) 0.0623(15) Uani 1 1 d . U . . .
C62 C 0.2872(6) 0.5530(4) 0.2207(6) 0.0631(14) Uani 1 1 d . U . . .
C64 C 0.3225(6) 0.6642(5) 0.7336(6) 0.0633(14) Uani 1 1 d . U . . .
C66 C 0.5086(6) 0.2299(4) 0.5771(5) 0.0561(12) Uani 1 1 d . U . . .
C68 C 0.4756(6) 0.2217(4) 0.7209(5) 0.0535(14) Uani 1 1 d . U . . .
C70 C 0.2255(6) 0.3340(4) 0.4849(5) 0.0560(13) Uani 1 1 d . U . . .
C72 C 0.3448(6) 0.2295(4) 0.5117(5) 0.0586(13) Uani 1 1 d . U . . .
C74 C 0.3190(6) 0.7077(5) 0.7642(6) 0.0659(15) Uani 1 1 d . U . . .
C76 C 0.3266(6) 0.7093(4) 0.2833(6) 0.0632(15) Uani 1 1 d . U . . .
C80 C 0.4592(6) 0.6676(5) 0.8594(5) 0.0627(14) Uani 1 1 d . U . . .
C82 C 0.6670(6) 0.5620(5) 0.8488(5) 0.0627(16) Uani 1 1 d . U . . .
C84 C 0.2672(7) 0.7410(5) 0.7458(6) 0.0682(17) Uani 1 1 d . U . . .
C86 C 0.5161(6) 0.6951(5) 0.8861(5) 0.0631(16) Uani 1 1 d . U . . .
C88 C 0.1605(6) 0.4701(5) 0.2752(6) 0.0628(14) Uani 1 1 d . U . . .
C90 C 0.4875(6) 0.2207(4) 0.7882(5) 0.0530(16) Uani 1 1 d . U . . .
C92 C 0.2582(6) 0.3928(4) 0.7077(5) 0.0586(14) Uani 1 1 d . U . . .
C94 C 0.5689(6) 0.6874(5) 0.7897(5) 0.0615(14) Uani 1 1 d . U . . .
C96 C 0.3088(6) 0.7538(4) 0.2424(5) 0.0674(18) Uani 1 1 d D U . . .
C98 C 0.1639(6) 0.4294(4) 0.3139(5) 0.0596(14) Uani 1 1 d . U . . .
C100 C 0.3055(7) 0.6519(5) 0.3649(6) 0.0677(14) Uani 1 1 d . U . . .
C102 C 0.0945(7) 0.2742(4) 0.4774(5) 0.067(2) Uani 1 1 d D U . . .
C104 C 0.1317(6) 0.2951(4) 0.5940(5) 0.062(2) Uani 1 1 d D U . . .
C106 C 0.2768(6) 0.4139(5) 0.7688(6) 0.0642(14) Uani 1 1 d . U . . .
C108 C 0.1750(7) 0.5851(5) 0.1949(6) 0.0687(13) Uani 1 1 d . U . . .
C27 C 0.3399(7) 0.4387(5) 0.7767(6) 0.0654(14) Uani 1 1 d . U . . .
C55 C 0.3486(6) 0.5858(5) 0.8167(6) 0.0655(13) Uani 1 1 d . U . . .
C7 C 0.2869(6) 0.2020(4) 0.4889(5) 0.0612(15) Uani 1 1 d . U . . .
C57 C 0.6040(6) 0.5386(5) 0.8490(5) 0.0649(15) Uani 1 1 d . U . . .
C29 C 0.5277(7) 0.2377(4) 0.3571(6) 0.0659(15) Uani 1 1 d . U . . .
C15 C 0.4614(7) 0.2541(4) 0.3631(6) 0.0642(15) Uani 1 1 d . U . . .
C61 C 0.2886(7) 0.6946(5) 0.3315(6) 0.0680(15) Uani 1 1 d . U . . .
C31 C 0.5833(7) 0.2645(4) 0.3837(6) 0.0653(15) Uani 1 1 d . U . . .
C63 C 0.1388(6) 0.3846(5) 0.2906(6) 0.0634(15) Uani 1 1 d . U . . .
C2 C 0.3861(7) 0.5642(5) 0.8628(6) 0.0687(14) Uani 1 1 d . U . . .
C65 C 0.4976(7) 0.1816(4) 0.5619(6) 0.0631(13) Uani 1 1 d . U . . .
C33 C 0.3095(7) 0.5751(5) 0.1654(6) 0.0660(15) Uani 1 1 d . U . . .
C67 C 0.1306(7) 0.4652(5) 0.2115(6) 0.0701(15) Uani 1 1 d . U . . .
C17 C 0.2161(7) 0.7290(5) 0.6998(7) 0.074(2) Uani 1 1 d . U . . .
C69 C 0.2713(7) 0.6552(5) 0.6822(6) 0.0713(14) Uani 1 1 d . U . . .
C35 C 0.6128(7) 0.1724(5) 0.5390(6) 0.0679(17) Uani 1 1 d . U . . .
C71 C 0.2467(6) 0.1813(5) 0.5295(6) 0.0653(17) Uani 1 1 d . U . . .
C9 C 0.3219(6) 0.2146(4) 0.6171(5) 0.0607(15) Uani 1 1 d . U . . .
C73 C 0.1063(7) 0.4202(5) 0.1891(7) 0.0736(18) Uani 1 1 d . U . . .
C37 C 0.5733(6) 0.2507(4) 0.5746(6) 0.0626(14) Uani 1 1 d . U . . .
C19 C 0.5136(8) 0.1457(4) 0.3512(6) 0.082(3) Uani 1 1 d D U . . .
C77 C 0.1112(7) 0.3791(5) 0.2283(6) 0.072(2) Uani 1 1 d . U . . .
C75 C 0.1637(4) 0.5333(3) 0.6196(4) 0.0711(14) Uani 1 1 d DG U . . .
C44 C 0.2353(4) 0.5305(3) 0.6226(3) 0.0650(12) Uani 1 1 d G U . . .
C20 C 0.2702(3) 0.5540(3) 0.5771(4) 0.0569(13) Uani 1 1 d G U . . .
C78 C 0.2335(4) 0.5804(3) 0.5285(3) 0.0697(14) Uani 1 1 d G U . . .
C59 C 0.1620(4) 0.5832(3) 0.5255(4) 0.0769(14) Uani 1 1 d G U . . .
C39 C 0.1270(3) 0.5597(3) 0.5711(4) 0.0781(16) Uani 1 1 d DG U . . .
C79 C 0.3579(7) 0.5367(5) 0.9128(6) 0.0738(16) Uani 1 1 d . U . . .
C5 C 0.6274(7) 0.2232(5) 0.5571(6) 0.0667(16) Uani 1 1 d . U . . .
C81 C 0.5518(7) 0.1537(4) 0.5417(6) 0.0663(15) Uani 1 1 d . U . . .
C41 C 0.2167(7) 0.6867(5) 0.6689(7) 0.0751(16) Uani 1 1 d . U . . .
C83 C 0.2313(6) 0.4125(4) 0.8213(6) 0.0723(17) Uani 1 1 d D U . . .
C21 C 0.2879(8) 0.7390(5) 0.1718(6) 0.086(3) Uani 1 1 d D U . . .
C85 C 0.5512(9) 0.1977(5) 0.2528(5) 0.088(3) Uani 1 1 d D U . . .
C43 C 0.0179(7) 0.6052(5) 0.5916(7) 0.092(3) Uani 1 1 d D U . . .
C87 C 0.2433(8) 0.3645(5) 0.8590(6) 0.079(3) Uani 1 1 d D U . . .
C11 C 0.1965(7) 0.6078(5) 0.1398(6) 0.0715(15) Uani 1 1 d . U . . .
C89 C 0.5439(7) 0.1911(4) 0.3235(5) 0.0724(18) Uani 1 1 d D U . . .
C45 C 0.2632(7) 0.6022(5) 0.1253(6) 0.0698(17) Uani 1 1 d . U . . .
C91 C 0.7145(6) 0.5730(4) 0.9090(5) 0.0696(18) Uani 1 1 d D U . . .
C23 C 0.2629(7) 0.1853(5) 0.5958(6) 0.0664(16) Uani 1 1 d . U . . .
C93 C 0.2739(7) 0.5803(5) 0.8004(6) 0.0720(13) Uani 1 1 d . U . . .
C47 C 0.7601(8) 0.5295(5) 0.9292(7) 0.091(3) Uani 1 1 d D U . . .
C95 C 0.2846(8) 0.5354(6) 0.9030(7) 0.0786(18) Uani 1 1 d . U . . .
C3 C 0.2529(8) 0.7856(5) 0.2679(8) 0.090(3) Uani 1 1 d D U . . .
C97 C 0.1598(7) 0.4334(6) 0.7983(7) 0.089(3) Uani 1 1 d D U . . .
C49 C 0.1373(4) 0.6124(3) 0.3399(5) 0.0774(14) Uani 1 1 d G U . . .
C99 C 0.0846(5) 0.6407(2) 0.3603(5) 0.0827(16) Uani 1 1 d G U . . .
C25 C 0.0209(4) 0.6199(3) 0.3683(5) 0.0873(19) Uani 1 1 d G U . . .
C101 C 0.0099(4) 0.5709(3) 0.3558(5) 0.0837(17) Uani 1 1 d G U . . .
C51 C 0.0626(5) 0.5427(2) 0.3353(5) 0.0786(15) Uani 1 1 d G U . . .
C103 C 0.1263(4) 0.5634(3) 0.3274(4) 0.0722(14) Uani 1 1 d G U . . .
C13 C 0.2417(7) 0.5521(5) 0.8467(7) 0.0752(15) Uani 1 1 d . U . . .
C105 C 0.0494(5) 0.5658(4) 0.5523(7) 0.0821(17) Uani 1 1 d D U . . .
C53 C 0.0095(7) 0.5208(5) 0.5262(8) 0.095(3) Uani 1 1 d D U . A -1
C107 C 0.6875(8) 0.6150(5) 0.9464(7) 0.089(3) Uani 1 1 d D 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
Au1 Cu5 2.7057(11) . ?
Au1 Cu5 2.7056(11) 3_666 ?
Au1 Cu7 2.5609(11) . ?
Au1 Cu7 2.5609(11) 3_666 ?
Au1 Cu3 2.7214(11) 3_666 ?
Au1 Cu3 2.7214(11) . ?
Au1 Cu1 2.7283(12) . ?
Au1 Cu1 2.7283(12) 3_666 ?
Cu5 Cu7 2.9481(15) . ?
Cu5 S1 2.296(2) 3_666 ?
Cu5 S6 2.271(2) . ?
Cu5 S2 2.284(2) . ?
Cu7 Cu3 2.9739(16) . ?
Cu7 Cu1 3.0135(16) . ?
Cu7 S6 2.286(2) . ?
Cu7 S3 2.275(2) . ?
Cu7 S5 2.278(2) . ?
Cu4 S2 2.262(2) . ?
Cu4 S3 2.255(2) . ?
Cu4 P1 2.207(2) . ?
Cu6 S6 2.245(2) . ?
Cu6 S4 2.263(2) . ?
Cu6 P3 2.202(2) . ?
Cu3 S1 2.292(2) . ?
Cu3 S3 2.276(2) . ?
Cu3 S4 2.292(2) 3_666 ?
Cu2 S1 2.257(2) . ?
Cu2 S5 2.238(2) . ?
Cu2 P2 2.197(2) . ?
Cu1 S2 2.288(2) 3_666 ?
Cu1 S4 2.279(2) . ?
Cu1 S5 2.267(2) . ?
S1 C6 1.778(10) . ?
S6 C1 1.774(9) . ?
S2 C14 1.779(10) . ?
S3 C24 1.781(10) . ?
S4 C10 1.784(10) . ?
S5 C20 1.758(5) . ?
P1 C16 1.840(10) . ?
P1 C36 1.832(11) . ?
P1 C66 1.827(11) . ?
P3 C26 1.825(12) . ?
P3 C88 1.823(13) . ?
P3 C103 1.806(7) . ?
P2 C22 1.830(11) . ?
P2 C64 1.826(13) . ?
P2 C55 1.788(13) . ?
C1 C4 1.391(15) . ?
C1 C28 1.396(15) . ?
C4 C30 1.389(15) . ?
C6 C8 1.381(15) . ?
C6 C52 1.391(16) . ?
C8 C38 1.407(14) . ?
C10 C12 1.383(15) . ?
C10 C100 1.372(17) . ?
C12 C34 1.393(15) . ?
C14 C58 1.374(16) . ?
C14 C60 1.394(16) . ?
C16 C32 1.389(14) . ?
C16 C68 1.376(15) . ?
C18 C42 1.372(15) . ?
C18 C90 1.390(15) . ?
C22 C54 1.363(16) . ?
C22 C80 1.392(15) . ?
C24 C46 1.390(15) . ?
C24 C48 1.386(15) . ?
C26 C62 1.374(17) . ?
C26 C108 1.367(16) . ?
C28 C70 1.388(15) . ?
C30 C40 1.391(15) . ?
C32 C42 1.413(14) . ?
C34 C76 1.387(17) . ?
C36 C72 1.390(15) . ?
C36 C9 1.332(16) . ?
C38 C82 1.386(17) . ?
C40 C50 1.520(14) . ?
C40 C70 1.376(15) . ?
C46 C27 1.397(16) . ?
C48 C92 1.389(15) . ?
C50 C102 1.543(9) . ?
C50 C104 1.535(9) . ?
C52 C57 1.408(16) . ?
C54 C94 1.354(16) . ?
C56 C86 1.322(17) . ?
C56 C94 1.436(15) . ?
C58 C15 1.380(16) . ?
C60 C31 1.383(16) . ?
C62 C33 1.419(17) . ?
C64 C74 1.365(17) . ?
C64 C69 1.416(18) . ?
C66 C65 1.384(16) . ?
C66 C37 1.389(17) . ?
C68 C90 1.408(14) . ?
C72 C7 1.403(16) . ?
C74 C84 1.390(18) . ?
C76 C96 1.520(15) . ?
C76 C61 1.374(17) . ?
C80 C86 1.411(16) . ?
C82 C57 1.388(18) . ?
C82 C91 1.519(15) . ?
C84 C17 1.356(18) . ?
C88 C98 1.383(16) . ?
C88 C67 1.410(17) . ?
C92 C106 1.424(16) . ?
C96 C21 1.551(9) . ?
C96 C3 1.534(9) . ?
C98 C63 1.401(17) . ?
C100 C61 1.394(17) . ?
C106 C27 1.399(17) . ?
C106 C83 1.482(16) . ?
C108 C11 1.416(18) . ?
C55 C2 1.299(19) . ?
C55 C93 1.467(18) . ?
C7 C71 1.342(17) . ?
C29 C15 1.385(18) . ?
C29 C31 1.380(18) . ?
C29 C89 1.517(16) . ?
C63 C77 1.372(17) . ?
C2 C79 1.448(19) . ?
C65 C81 1.404(17) . ?
C33 C45 1.390(16) . ?
C67 C73 1.394(19) . ?
C17 C41 1.337(19) . ?
C69 C41 1.380(19) . ?
C35 C5 1.473(18) . ?
C35 C81 1.301(18) . ?
C71 C23 1.401(17) . ?
C9 C23 1.438(17) . ?
C73 C77 1.400(19) . ?
C37 C5 1.376(17) . ?
C19 C89 1.524(9) . ?
C75 C44 1.3900 . ?
C75 C39 1.3900 . ?
C44 C20 1.3900 . ?
C20 C78 1.3900 . ?
C78 C59 1.3900 . ?
C59 C39 1.3900 . ?
C39 C105 1.532(8) . ?
C79 C95 1.42(2) . ?
C83 C87 1.549(9) . ?
C83 C97 1.539(9) . ?
C85 C89 1.517(9) . ?
C43 C105 1.530(7) . ?
C11 C45 1.371(19) . ?
C91 C47 1.526(9) . ?
C91 C107 1.524(9) . ?
C93 C13 1.44(2) . ?
C95 C13 1.45(2) . ?
C49 C99 1.3900 . ?
C49 C103 1.3900 . ?
C99 C25 1.3900 . ?
C25 C101 1.3900 . ?
C101 C51 1.3900 . ?
C51 C103 1.3900 . ?
C105 C53 1.537(8) . ?

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
Cu5 Au1 Cu5 180.00(3) 3_666 . ?
Cu5 Au1 Cu3 72.37(3) . 3_666 ?
Cu5 Au1 Cu3 72.37(3) 3_666 . ?
Cu5 Au1 Cu3 107.63(3) 3_666 3_666 ?
Cu5 Au1 Cu3 107.63(3) . . ?
Cu5 Au1 Cu1 107.19(3) 3_666 3_666 ?
Cu5 Au1 Cu1 72.81(3) 3_666 . ?
Cu5 Au1 Cu1 107.19(3) . . ?
Cu5 Au1 Cu1 72.81(3) . 3_666 ?
Cu7 Au1 Cu5 68.02(3) 3_666 3_666 ?
Cu7 Au1 Cu5 68.02(3) . . ?
Cu7 Au1 Cu5 111.98(3) 3_666 . ?
Cu7 Au1 Cu5 111.98(3) . 3_666 ?
Cu7 Au1 Cu7 180.0 3_666 . ?
Cu7 Au1 Cu3 111.55(3) . 3_666 ?
Cu7 Au1 Cu3 111.55(3) 3_666 . ?
Cu7 Au1 Cu3 68.45(3) . . ?
Cu7 Au1 Cu3 68.45(3) 3_666 3_666 ?
Cu7 Au1 Cu1 69.38(4) 3_666 3_666 ?
Cu7 Au1 Cu1 69.38(4) . . ?
Cu7 Au1 Cu1 110.62(4) 3_666 . ?
Cu7 Au1 Cu1 110.62(4) . 3_666 ?
Cu3 Au1 Cu3 180.0 . 3_666 ?
Cu3 Au1 Cu1 107.64(3) 3_666 3_666 ?
Cu3 Au1 Cu1 107.64(3) . . ?
Cu3 Au1 Cu1 72.35(3) 3_666 . ?
Cu3 Au1 Cu1 72.36(3) . 3_666 ?
Cu1 Au1 Cu1 180.0 . 3_666 ?
Au1 Cu5 Cu7 53.66(3) . . ?
S1 Cu5 Au1 92.44(6) 3_666 . ?
S1 Cu5 Cu7 135.89(7) 3_666 . ?
S6 Cu5 Au1 94.79(6) . . ?
S6 Cu5 Cu7 49.92(5) . . ?
S6 Cu5 S1 118.78(8) . 3_666 ?
S6 Cu5 S2 126.06(8) . . ?
S2 Cu5 Au1 92.47(6) . . ?
S2 Cu5 Cu7 96.49(6) . . ?
S2 Cu5 S1 114.19(8) . 3_666 ?
Au1 Cu7 Cu5 58.32(3) . . ?
Au1 Cu7 Cu3 58.33(3) . . ?
Au1 Cu7 Cu1 57.93(3) . . ?
Cu5 Cu7 Cu3 95.41(4) . . ?
Cu5 Cu7 Cu1 94.38(4) . . ?
Cu3 Cu7 Cu1 94.56(4) . . ?
S6 Cu7 Au1 98.44(6) . . ?
S6 Cu7 Cu5 49.47(5) . . ?
S6 Cu7 Cu3 144.42(7) . . ?
S6 Cu7 Cu1 93.81(6) . . ?
S3 Cu7 Au1 98.35(6) . . ?
S3 Cu7 Cu5 94.99(6) . . ?
S3 Cu7 Cu3 49.22(6) . . ?
S3 Cu7 Cu1 143.27(7) . . ?
S3 Cu7 S6 118.88(8) . . ?
S3 Cu7 S5 118.91(8) . . ?
S5 Cu7 Au1 97.56(6) . . ?
S5 Cu7 Cu5 142.00(7) . . ?
S5 Cu7 Cu3 94.67(6) . . ?
S5 Cu7 Cu1 48.31(6) . . ?
S5 Cu7 S6 116.33(8) . . ?
S3 Cu4 S2 98.46(7) . . ?
P1 Cu4 S2 126.98(8) . . ?
P1 Cu4 S3 134.21(8) . . ?
S6 Cu6 S4 99.09(8) . . ?
P3 Cu6 S6 134.83(10) . . ?
P3 Cu6 S4 125.16(10) . . ?
Au1 Cu3 Cu7 53.22(3) . . ?
S1 Cu3 Au1 92.12(6) . . ?
S1 Cu3 Cu7 96.65(6) . . ?
S1 Cu3 S4 115.78(8) . 3_666 ?
S3 Cu3 Au1 93.89(6) . . ?
S3 Cu3 Cu7 49.19(5) . . ?
S3 Cu3 S1 126.11(8) . . ?
S3 Cu3 S4 117.44(8) . 3_666 ?
S4 Cu3 Au1 92.03(6) 3_666 . ?
S4 Cu3 Cu7 134.06(7) 3_666 . ?
S5 Cu2 S1 99.92(8) . . ?
P2 Cu2 S1 127.61(9) . . ?
P2 Cu2 S5 132.14(10) . . ?
Au1 Cu1 Cu7 52.69(3) . . ?
S2 Cu1 Au1 91.81(6) 3_666 . ?
S2 Cu1 Cu7 133.64(7) 3_666 . ?
S4 Cu1 Au1 92.15(6) . . ?
S4 Cu1 Cu7 96.15(6) . . ?
S4 Cu1 S2 116.25(8) . 3_666 ?
S5 Cu1 Au1 93.25(6) . . ?
S5 Cu1 Cu7 48.63(6) . . ?
S5 Cu1 S2 118.49(8) . 3_666 ?
S5 Cu1 S4 124.73(9) . . ?
Cu3 S1 Cu5 88.60(7) . 3_666 ?
Cu2 S1 Cu5 114.31(9) . 3_666 ?
Cu2 S1 Cu3 112.67(8) . . ?
C6 S1 Cu5 113.4(4) . 3_666 ?
C6 S1 Cu3 113.9(4) . . ?
C6 S1 Cu2 112.1(3) . . ?
Cu5 S6 Cu7 80.61(7) . . ?
Cu6 S6 Cu5 112.87(8) . . ?
Cu6 S6 Cu7 118.31(9) . . ?
C1 S6 Cu5 119.4(3) . . ?
C1 S6 Cu7 101.6(3) . . ?
C1 S6 Cu6 117.9(3) . . ?
Cu5 S2 Cu1 89.72(7) . 3_666 ?
Cu4 S2 Cu5 114.00(8) . . ?
Cu4 S2 Cu1 113.32(8) . 3_666 ?
C14 S2 Cu5 112.3(4) . . ?
C14 S2 Cu4 110.7(3) . . ?
C14 S2 Cu1 115.4(4) . 3_666 ?
Cu7 S3 Cu3 81.59(7) . . ?
Cu4 S3 Cu7 118.65(8) . . ?
Cu4 S3 Cu3 112.20(9) . . ?
C24 S3 Cu7 105.1(3) . . ?
C24 S3 Cu4 116.3(3) . . ?
C24 S3 Cu3 118.2(3) . . ?
Cu6 S4 Cu3 115.30(9) . 3_666 ?
Cu6 S4 Cu1 112.68(9) . . ?
Cu1 S4 Cu3 89.47(8) . 3_666 ?
C10 S4 Cu6 111.7(4) . . ?
C10 S4 Cu3 113.7(4) . 3_666 ?
C10 S4 Cu1 112.3(4) . . ?
Cu2 S5 Cu7 118.02(9) . . ?
Cu2 S5 Cu1 111.21(9) . . ?
Cu1 S5 Cu7 83.07(7) . . ?
C20 S5 Cu7 104.5(3) . . ?
C20 S5 Cu2 116.4(3) . . ?
C20 S5 Cu1 119.2(3) . . ?
C16 P1 Cu4 114.0(3) . . ?
C36 P1 Cu4 116.5(4) . . ?
C36 P1 C16 104.7(5) . . ?
C66 P1 Cu4 113.8(4) . . ?
C66 P1 C16 103.6(5) . . ?
C66 P1 C36 102.8(5) . . ?
C26 P3 Cu6 113.2(4) . . ?
C88 P3 Cu6 114.0(4) . . ?
C88 P3 C26 103.7(6) . . ?
C103 P3 Cu6 116.8(3) . . ?
C103 P3 C26 101.1(5) . . ?
C103 P3 C88 106.4(5) . . ?
C22 P2 Cu2 113.4(3) . . ?
C64 P2 Cu2 115.9(4) . . ?
C64 P2 C22 103.7(5) . . ?
C55 P2 Cu2 115.7(4) . . ?
C55 P2 C22 105.3(6) . . ?
C55 P2 C64 101.3(6) . . ?
C4 C1 S6 119.1(8) . . ?
C4 C1 C28 119.7(9) . . ?
C28 C1 S6 121.2(8) . . ?
C30 C4 C1 118.8(10) . . ?
C8 C6 S1 121.5(8) . . ?
C8 C6 C52 119.5(9) . . ?
C52 C6 S1 119.0(8) . . ?
C6 C8 C38 120.6(10) . . ?
C12 C10 S4 121.0(9) . . ?
C100 C10 S4 119.8(9) . . ?
C100 C10 C12 118.7(10) . . ?
C10 C12 C34 119.1(11) . . ?
C58 C14 S2 120.5(8) . . ?
C58 C14 C60 118.7(10) . . ?
C60 C14 S2 120.7(9) . . ?
C32 C16 P1 116.7(8) . . ?
C68 C16 P1 122.5(8) . . ?
C68 C16 C32 120.8(9) . . ?
C42 C18 C90 120.8(9) . . ?
C54 C22 P2 117.4(8) . . ?
C54 C22 C80 119.9(10) . . ?
C80 C22 P2 122.6(9) . . ?
C46 C24 S3 120.6(8) . . ?
C48 C24 S3 119.6(7) . . ?
C48 C24 C46 119.8(9) . . ?
C62 C26 P3 115.9(8) . . ?
C108 C26 P3 124.5(10) . . ?
C108 C26 C62 119.5(11) . . ?
C70 C28 C1 119.7(10) . . ?
C4 C30 C40 122.5(10) . . ?
C16 C32 C42 119.2(10) . . ?
C76 C34 C12 122.4(11) . . ?
C72 C36 P1 117.4(8) . . ?
C9 C36 P1 124.0(8) . . ?
C9 C36 C72 118.4(11) . . ?
C82 C38 C8 120.4(11) . . ?
C30 C40 C50 120.5(9) . . ?
C70 C40 C30 117.5(9) . . ?
C70 C40 C50 122.0(10) . . ?
C18 C42 C32 119.9(10) . . ?
C24 C46 C27 119.9(11) . . ?
C24 C48 C92 120.3(10) . . ?
C40 C50 C102 111.8(8) . . ?
C40 C50 C104 111.6(8) . . ?
C104 C50 C102 111.9(9) . . ?
C6 C52 C57 119.5(11) . . ?
C94 C54 C22 121.5(10) . . ?
C86 C56 C94 118.7(10) . . ?
C14 C58 C15 120.4(11) . . ?
C31 C60 C14 121.0(12) . . ?
C26 C62 C33 120.3(11) . . ?
C74 C64 P2 124.6(10) . . ?
C74 C64 C69 116.6(12) . . ?
C69 C64 P2 118.7(9) . . ?
C65 C66 P1 122.7(9) . . ?
C65 C66 C37 120.6(11) . . ?
C37 C66 P1 116.7(8) . . ?
C16 C68 C90 119.8(10) . . ?
C40 C70 C28 121.9(10) . . ?
C36 C72 C7 120.4(11) . . ?
C64 C74 C84 121.4(11) . . ?
C34 C76 C96 119.2(10) . . ?
C61 C76 C34 117.6(10) . . ?
C61 C76 C96 123.1(11) . . ?
C22 C80 C86 118.2(11) . . ?
C38 C82 C57 118.7(10) . . ?
C38 C82 C91 117.6(11) . . ?
C57 C82 C91 123.6(11) . . ?
C17 C84 C74 119.6(12) . . ?
C56 C86 C80 122.1(10) . . ?
C98 C88 P3 119.7(9) . . ?
C98 C88 C67 118.1(12) . . ?
C67 C88 P3 122.1(9) . . ?
C18 C90 C68 119.4(9) . . ?
C48 C92 C106 121.4(10) . . ?
C54 C94 C56 119.5(11) . . ?
C76 C96 C21 110.5(10) . . ?
C76 C96 C3 113.2(10) . . ?
C3 C96 C21 110.9(11) . . ?
C88 C98 C63 121.1(11) . . ?
C10 C100 C61 121.7(11) . . ?
C92 C106 C83 122.8(11) . . ?
C27 C106 C92 116.6(10) . . ?
C27 C106 C83 120.5(11) . . ?
C26 C108 C11 121.0(12) . . ?
C46 C27 C106 122.0(11) . . ?
C2 C55 P2 121.3(10) . . ?
C2 C55 C93 126.4(13) . . ?
C93 C55 P2 111.3(10) . . ?
C71 C7 C72 120.8(11) . . ?
C82 C57 C52 121.2(11) . . ?
C15 C29 C89 123.9(12) . . ?
C31 C29 C15 119.2(11) . . ?
C31 C29 C89 116.9(11) . . ?
C58 C15 C29 120.7(12) . . ?
C76 C61 C100 120.3(12) . . ?
C29 C31 C60 119.7(12) . . ?
C77 C63 C98 121.4(11) . . ?
C55 C2 C79 123.9(13) . . ?
C66 C65 C81 119.6(12) . . ?
C45 C33 C62 119.6(12) . . ?
C73 C67 C88 119.9(12) . . ?
C41 C17 C84 121.2(13) . . ?
C41 C69 C64 120.8(12) . . ?
C81 C35 C5 121.2(11) . . ?
C7 C71 C23 120.8(11) . . ?
C36 C9 C23 123.0(10) . . ?
C67 C73 C77 121.6(12) . . ?
C5 C37 C66 120.2(11) . . ?
C63 C77 C73 117.9(12) . . ?
C44 C75 C39 120.0 . . ?
C75 C44 C20 120.0 . . ?
C44 C20 S5 119.8(4) . . ?
C78 C20 S5 120.2(4) . . ?
C78 C20 C44 120.0 . . ?
C20 C78 C59 120.0 . . ?
C39 C59 C78 120.0 . . ?
C75 C39 C105 131.8(8) . . ?
C59 C39 C75 120.0 . . ?
C59 C39 C105 108.0(8) . . ?
C95 C79 C2 110.9(13) . . ?
C37 C5 C35 117.5(12) . . ?
C35 C81 C65 120.9(12) . . ?
C17 C41 C69 119.8(13) . . ?
C106 C83 C87 109.5(10) . . ?
C106 C83 C97 110.2(10) . . ?
C97 C83 C87 124.5(12) . . ?
C45 C11 C108 119.7(11) . . ?
C29 C89 C19 114.4(9) . . ?
C29 C89 C85 113.4(10) . . ?
C85 C89 C19 123.5(10) . . ?
C11 C45 C33 119.8(12) . . ?
C82 C91 C47 111.3(10) . . ?
C82 C91 C107 111.6(10) . . ?
C107 C91 C47 132.5(12) . . ?
C71 C23 C9 116.5(11) . . ?
C13 C93 C55 112.9(12) . . ?
C79 C95 C13 126.6(13) . . ?
C99 C49 C103 120.0 . . ?
C25 C99 C49 120.0 . . ?
C99 C25 C101 120.0 . . ?
C25 C101 C51 120.0 . . ?
C103 C51 C101 120.0 . . ?
C49 C103 P3 118.8(5) . . ?
C51 C103 P3 121.1(5) . . ?
C51 C103 C49 120.0 . . ?
C93 C13 C95 117.9(12) . . ?
C39 C105 C53 116.8(9) . . ?
C43 C105 C39 112.2(8) . . ?
C43 C105 C53 123.6(11) . . ?

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
Cu5 S1 C6 C8 7.0(10) 3_666 . . . ?
Cu5 S1 C6 C52 -175.6(8) 3_666 . . . ?
Cu5 S6 C1 C4 168.4(7) . . . . ?
Cu5 S6 C1 C28 -11.5(10) . . . . ?
Cu5 S2 C14 C58 -63.7(10) . . . . ?
Cu5 S2 C14 C60 119.1(9) . . . . ?
Cu7 S6 C1 C4 82.7(8) . . . . ?
Cu7 S6 C1 C28 -97.2(8) . . . . ?
Cu7 S3 C24 C46 -99.0(9) . . . . ?
Cu7 S3 C24 C48 80.5(9) . . . . ?
Cu7 S5 C20 C44 79.7(5) . . . . ?
Cu7 S5 C20 C78 -101.9(4) . . . . ?
Cu4 S2 C14 C58 65.0(10) . . . . ?
Cu4 S2 C14 C60 -112.2(9) . . . . ?
Cu4 S3 C24 C46 127.5(9) . . . . ?
Cu4 S3 C24 C48 -53.0(10) . . . . ?
Cu4 P1 C16 C32 23.7(9) . . . . ?
Cu4 P1 C16 C68 -154.7(8) . . . . ?
Cu4 P1 C36 C72 59.4(10) . . . . ?
Cu4 P1 C36 C9 -123.8(10) . . . . ?
Cu4 P1 C66 C65 -144.3(9) . . . . ?
Cu4 P1 C66 C37 37.0(10) . . . . ?
Cu6 S6 C1 C4 -48.3(9) . . . . ?
Cu6 S6 C1 C28 131.8(8) . . . . ?
Cu6 S4 C10 C12 -115.8(10) . . . . ?
Cu6 S4 C10 C100 55.7(11) . . . . ?
Cu6 P3 C26 C62 29.2(12) . . . . ?
Cu6 P3 C26 C108 -152.9(11) . . . . ?
Cu6 P3 C88 C98 29.3(11) . . . . ?
Cu6 P3 C88 C67 -147.8(10) . . . . ?
Cu6 P3 C103 C49 64.6(6) . . . . ?
Cu6 P3 C103 C51 -111.3(5) . . . . ?
Cu3 S1 C6 C8 106.4(9) . . . . ?
Cu3 S1 C6 C52 -76.3(10) . . . . ?
Cu3 S3 C24 C46 -10.5(11) . . . . ?
Cu3 S3 C24 C48 169.0(8) . . . . ?
Cu3 S4 C10 C12 16.8(11) 3_666 . . . ?
Cu3 S4 C10 C100 -171.7(9) 3_666 . . . ?
Cu2 S1 C6 C8 -124.2(8) . . . . ?
Cu2 S1 C6 C52 53.1(10) . . . . ?
Cu2 S5 C20 C44 -52.4(5) . . . . ?
Cu2 S5 C20 C78 126.0(4) . . . . ?
Cu2 P2 C22 C54 24.6(11) . . . . ?
Cu2 P2 C22 C80 -156.8(10) . . . . ?
Cu2 P2 C64 C74 -148.5(10) . . . . ?
Cu2 P2 C64 C69 32.5(12) . . . . ?
Cu2 P2 C55 C2 83.2(11) . . . . ?
Cu2 P2 C55 C93 -86.0(9) . . . . ?
Cu1 S2 C14 C58 -164.6(8) 3_666 . . . ?
Cu1 S2 C14 C60 18.2(10) 3_666 . . . ?
Cu1 S4 C10 C12 116.5(10) . . . . ?
Cu1 S4 C10 C100 -72.0(11) . . . . ?
Cu1 S5 C20 C44 169.8(4) . . . . ?
Cu1 S5 C20 C78 -11.8(6) . . . . ?
S1 C6 C8 C38 175.2(9) . . . . ?
S1 C6 C52 C57 -175.4(9) . . . . ?
S6 C1 C4 C30 178.6(8) . . . . ?
S6 C1 C28 C70 -178.8(8) . . . . ?
S2 C14 C58 C15 -176.2(9) . . . . ?
S2 C14 C60 C31 173.2(9) . . . . ?
S3 C24 C46 C27 -177.7(10) . . . . ?
S3 C24 C48 C92 176.5(9) . . . . ?
S4 C10 C12 C34 175.9(9) . . . . ?
S4 C10 C100 C61 -176.4(11) . . . . ?
S5 C20 C78 C59 -178.4(6) . . . . ?
P1 C16 C32 C42 -176.6(8) . . . . ?
P1 C16 C68 C90 175.1(8) . . . . ?
P1 C36 C72 C7 176.8(9) . . . . ?
P1 C36 C9 C23 -175.2(10) . . . . ?
P1 C66 C65 C81 179.2(9) . . . . ?
P1 C66 C37 C5 178.5(9) . . . . ?
P3 C26 C62 C33 178.5(10) . . . . ?
P3 C26 C108 C11 -179.0(11) . . . . ?
P3 C88 C98 C63 -177.0(10) . . . . ?
P3 C88 C67 C73 176.5(11) . . . . ?
P2 C22 C54 C94 177.8(10) . . . . ?
P2 C22 C80 C86 -177.3(10) . . . . ?
P2 C64 C74 C84 -178.6(10) . . . . ?
P2 C64 C69 C41 172.3(11) . . . . ?
P2 C55 C2 C79 -178.2(10) . . . . ?
P2 C55 C93 C13 176.1(9) . . . . ?
C1 C4 C30 C40 -0.1(17) . . . . ?
C1 C28 C70 C40 0.5(16) . . . . ?
C4 C1 C28 C70 1.4(16) . . . . ?
C4 C30 C40 C50 178.9(10) . . . . ?
C4 C30 C40 C70 1.9(16) . . . . ?
C6 C8 C38 C82 2.4(17) . . . . ?
C6 C52 C57 C82 -2.1(19) . . . . ?
C8 C6 C52 C57 1.9(18) . . . . ?
C8 C38 C82 C57 -2.4(18) . . . . ?
C8 C38 C82 C91 -178.1(10) . . . . ?
C10 C12 C34 C76 -2.4(19) . . . . ?
C10 C100 C61 C76 3(2) . . . . ?
C12 C10 C100 C61 -5(2) . . . . ?
C12 C34 C76 C96 -176.7(12) . . . . ?
C12 C34 C76 C61 1(2) . . . . ?
C14 C58 C15 C29 3.8(18) . . . . ?
C14 C60 C31 C29 2.1(18) . . . . ?
C16 P1 C36 C72 -173.6(9) . . . . ?
C16 P1 C36 C9 3.1(11) . . . . ?
C16 P1 C66 C65 91.3(10) . . . . ?
C16 P1 C66 C37 -87.4(9) . . . . ?
C16 C32 C42 C18 -0.6(16) . . . . ?
C16 C68 C90 C18 3.4(17) . . . . ?
C22 P2 C64 C74 -23.6(13) . . . . ?
C22 P2 C64 C69 157.4(10) . . . . ?
C22 P2 C55 C2 -42.9(12) . . . . ?
C22 P2 C55 C93 148.0(9) . . . . ?
C22 C54 C94 C56 2(2) . . . . ?
C22 C80 C86 C56 -3(2) . . . . ?
C24 C46 C27 C106 1(2) . . . . ?
C24 C48 C92 C106 1.3(19) . . . . ?
C26 P3 C88 C98 152.8(10) . . . . ?
C26 P3 C88 C67 -24.3(12) . . . . ?
C26 P3 C103 C49 -58.7(7) . . . . ?
C26 P3 C103 C51 125.4(6) . . . . ?
C26 C62 C33 C45 0(2) . . . . ?
C26 C108 C11 C45 2(2) . . . . ?
C28 C1 C4 C30 -1.6(16) . . . . ?
C30 C40 C50 C102 134.3(11) . . . . ?
C30 C40 C50 C104 -99.5(12) . . . . ?
C30 C40 C70 C28 -2.1(16) . . . . ?
C32 C16 C68 C90 -3.3(17) . . . . ?
C34 C76 C96 C21 62.6(16) . . . . ?
C34 C76 C96 C3 -172.2(12) . . . . ?
C34 C76 C61 C100 -1(2) . . . . ?
C36 P1 C16 C32 -104.8(9) . . . . ?
C36 P1 C16 C68 76.8(10) . . . . ?
C36 P1 C66 C65 -17.5(11) . . . . ?
C36 P1 C66 C37 163.8(9) . . . . ?
C36 C72 C7 C71 0.4(18) . . . . ?
C36 C9 C23 C71 -2.9(19) . . . . ?
C38 C82 C57 C52 2.3(19) . . . . ?
C38 C82 C91 C47 -100.4(15) . . . . ?
C38 C82 C91 C107 100.6(15) . . . . ?
C42 C18 C90 C68 -2.2(16) . . . . ?
C46 C24 C48 C92 -4.0(17) . . . . ?
C48 C24 C46 C27 2.8(18) . . . . ?
C48 C92 C106 C27 2.5(19) . . . . ?
C48 C92 C106 C83 179.4(12) . . . . ?
C50 C40 C70 C28 -179.1(9) . . . . ?
C52 C6 C8 C38 -2.1(17) . . . . ?
C54 C22 C80 C86 1.3(19) . . . . ?
C58 C14 C60 C31 -4.0(17) . . . . ?
C60 C14 C58 C15 1.0(17) . . . . ?
C62 C26 C108 C11 -1(2) . . . . ?
C62 C33 C45 C11 1(2) . . . . ?
C64 P2 C22 C54 -101.9(10) . . . . ?
C64 P2 C22 C80 76.7(12) . . . . ?
C64 P2 C55 C2 -150.6(11) . . . . ?
C64 P2 C55 C93 40.2(10) . . . . ?
C64 C74 C84 C17 5(2) . . . . ?
C64 C69 C41 C17 8(2) . . . . ?
C66 P1 C16 C32 147.9(9) . . . . ?
C66 P1 C16 C68 -30.6(11) . . . . ?
C66 P1 C36 C72 -65.7(10) . . . . ?
C66 P1 C36 C9 111.1(11) . . . . ?
C66 C65 C81 C35 2.1(19) . . . . ?
C66 C37 C5 C35 2.5(18) . . . . ?
C68 C16 C32 C42 1.9(16) . . . . ?
C70 C40 C50 C102 -48.8(14) . . . . ?
C70 C40 C50 C104 77.3(13) . . . . ?
C72 C36 C9 C23 1.5(18) . . . . ?
C72 C7 C71 C23 -2(2) . . . . ?
C74 C64 C69 C41 -7(2) . . . . ?
C74 C84 C17 C41 -4(2) . . . . ?
C80 C22 C54 C94 -1(2) . . . . ?
C84 C17 C41 C69 -2(2) . . . . ?
C86 C56 C94 C54 -3.1(19) . . . . ?
C88 P3 C26 C62 -94.9(11) . . . . ?
C88 P3 C26 C108 83.1(13) . . . . ?
C88 P3 C103 C49 -166.8(6) . . . . ?
C88 P3 C103 C51 17.4(7) . . . . ?
C88 C98 C63 C77 1(2) . . . . ?
C88 C67 C73 C77 -1(2) . . . . ?
C90 C18 C42 C32 0.8(16) . . . . ?
C92 C106 C27 C46 -4(2) . . . . ?
C92 C106 C83 C87 85.9(15) . . . . ?
C92 C106 C83 C97 -54.5(17) . . . . ?
C94 C56 C86 C80 4(2) . . . . ?
C96 C76 C61 C100 176.4(12) . . . . ?
C98 C88 C67 C73 -1(2) . . . . ?
C98 C63 C77 C73 -3(2) . . . . ?
C100 C10 C12 C34 4.3(18) . . . . ?
C108 C26 C62 C33 0(2) . . . . ?
C108 C11 C45 C33 -1(2) . . . . ?
C27 C106 C83 C87 -97.2(15) . . . . ?
C27 C106 C83 C97 122.3(14) . . . . ?
C55 P2 C22 C54 152.1(10) . . . . ?
C55 P2 C22 C80 -29.3(12) . . . . ?
C55 P2 C64 C74 85.4(12) . . . . ?
C55 P2 C64 C69 -93.6(11) . . . . ?
C55 C2 C79 C95 2.1(19) . . . . ?
C55 C93 C13 C95 3.0(18) . . . . ?
C7 C71 C23 C9 3.1(19) . . . . ?
C57 C82 C91 C47 84.1(16) . . . . ?
C57 C82 C91 C107 -74.8(17) . . . . ?
C15 C29 C31 C60 2.7(19) . . . . ?
C15 C29 C89 C19 -58.4(17) . . . . ?
C15 C29 C89 C85 90.6(16) . . . . ?
C61 C76 C96 C21 -114.6(14) . . . . ?
C61 C76 C96 C3 10.5(19) . . . . ?
C31 C29 C15 C58 -5.7(19) . . . . ?
C31 C29 C89 C19 120.8(14) . . . . ?
C31 C29 C89 C85 -90.3(15) . . . . ?
C2 C55 C93 C13 7.6(19) . . . . ?
C2 C79 C95 C13 9(2) . . . . ?
C65 C66 C37 C5 -0.3(18) . . . . ?
C67 C88 C98 C63 0.2(19) . . . . ?
C67 C73 C77 C63 2(2) . . . . ?
C69 C64 C74 C84 0.4(19) . . . . ?
C9 C36 C72 C7 -0.2(17) . . . . ?
C37 C66 C65 C81 -2.1(17) . . . . ?
C75 C44 C20 S5 178.4(6) . . . . ?
C75 C44 C20 C78 0.0 . . . . ?
C75 C39 C105 C43 84.0(14) . . . . ?
C75 C39 C105 C53 -67.0(15) . . . . ?
C44 C75 C39 C59 0.0 . . . . ?
C44 C75 C39 C105 174.2(10) . . . . ?
C44 C20 C78 C59 0.0 . . . . ?
C20 C78 C59 C39 0.0 . . . . ?
C78 C59 C39 C75 0.0 . . . . ?
C78 C59 C39 C105 -175.4(8) . . . . ?
C59 C39 C105 C43 -101.3(12) . . . . ?
C59 C39 C105 C53 107.7(12) . . . . ?
C39 C75 C44 C20 0.0 . . . . ?
C79 C95 C13 C93 -12(2) . . . . ?
C5 C35 C81 C65 0.2(19) . . . . ?
C81 C35 C5 C37 -2.6(19) . . . . ?
C83 C106 C27 C46 179.2(12) . . . . ?
C89 C29 C15 C58 173.5(11) . . . . ?
C89 C29 C31 C60 -176.5(11) . . . . ?
C91 C82 C57 C52 177.7(11) . . . . ?
C93 C55 C2 C79 -11(2) . . . . ?
C49 C99 C25 C101 0.0 . . . . ?
C99 C49 C103 P3 -175.9(7) . . . . ?
C99 C49 C103 C51 0.0 . . . . ?
C99 C25 C101 C51 0.0 . . . . ?
C25 C101 C51 C103 0.0 . . . . ?
C101 C51 C103 P3 175.8(7) . . . . ?
C101 C51 C103 C49 0.0 . . . . ?
C103 P3 C26 C62 155.0(10) . . . . ?
C103 P3 C26 C108 -27.1(13) . . . . ?
C103 P3 C88 C98 -101.0(10) . . . . ?
C103 P3 C88 C67 81.9(12) . . . . ?
C103 C49 C99 C25 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 517 248 ' '
2 0.000 0.500 1.000 422 113 ' '
3 0.149 0.690 0.242 12 1 ' '
4 0.500 0.500 0.000 517 248 ' '
5 0.500 0.000 0.500 422 112 ' '
6 0.351 0.190 0.258 11 0 ' '
7 0.649 0.810 0.742 12 0 ' '
8 0.851 0.310 0.758 11 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
