#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:27:18 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571781
loop_
_publ_author_name
'Zhang, Di'
'Pan, Peiyao'
'Du, Xiaoqin'
'Kang, Xi'
'Zhu, Manzhou'
_publ_section_title
;
 Rethinking the stability of metal nanoclusters: the individual
 versus the collective.
;
_journal_issue                   24
_journal_name_full               Nanoscale
_journal_page_first              11513
_journal_page_last               11517
_journal_paper_doi               10.1039/d4nr01748j
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_sum            'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_weight         2303.39
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jss15
_audit_creation_date             2024-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.0039(6)
_cell_length_b                   21.0039(6)
_cell_length_c                   18.0081(6)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.89
_cell_measurement_theta_min      6.89
_cell_volume                     6880.2(4)
_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  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
 494 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_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4846
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         6.894
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.284
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
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_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3462
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.340
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²+31.8643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1260
_reflns_d_resolution_high        0.821
_reflns_d_resolution_low         6.423
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              16
_reflns_limit_h_min              -24
_reflns_limit_k_max              24
_reflns_limit_k_min              -20
_reflns_limit_l_max              13
_reflns_limit_l_min              -21
_reflns_number_gt                4099
_reflns_number_total             4428
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d4nr01748j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1571780--1571781.cif.'
_cod_original_cell_volume        6880.2(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1571781
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.090
_shelx_estimated_absorpt_t_min   0.090
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00B(H00F), C00E(H00J), C00I(H00P)
1.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00D,H00E), C00D(H00H,H00I), C00F(H00L,H00M), C00H(H00N,
 H00O), C00J(H00Q,H00R)
1.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00G(H00G), C00K(H00K), C00C(H00C), C007(H007)
1.d Fitted hexagon refined as free rotating group:
 C008(C00G,C00K,C00C,C007,C005)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
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 0.333333 0.666667 0.59504(2) 0.01828(19) Uani 1 3 d S T P . .
Cu02 Cu 0.46767(4) 0.70065(4) 0.66620(5) 0.0208(3) Uani 1 1 d . . . . .
P003 P 0.333333 0.666667 0.46654(14) 0.0211(5) Uani 1 3 d S T P . .
S004 S 0.54245(8) 0.81661(8) 0.69908(9) 0.0256(4) Uani 1 1 d . . . . .
C006 C 0.6038(3) 0.8597(3) 0.6177(4) 0.0272(14) Uani 1 1 d . . . . .
C008 C 0.2830(3) 0.72969(18) 0.3621(2) 0.0373(17) Uani 1 1 d G . . . .
H008 H 0.254719 0.682636 0.342637 0.045 Uiso 1 1 calc R U . . .
C00G C 0.2817(3) 0.7888(3) 0.3289(2) 0.053(2) Uani 1 1 d G . . . .
H00G H 0.252568 0.781271 0.287254 0.064 Uiso 1 1 calc R U . . .
C00K C 0.3240(3) 0.8591(2) 0.3579(3) 0.051(2) Uani 1 1 d G . . . .
H00K H 0.323105 0.898649 0.335721 0.061 Uiso 1 1 calc R U . . .
C00C C 0.3675(3) 0.87034(17) 0.4201(3) 0.0414(17) Uani 1 1 d G . . . .
H00C H 0.395793 0.917393 0.439573 0.050 Uiso 1 1 calc R U . . .
C007 C 0.3688(2) 0.8112(2) 0.4533(2) 0.0365(15) Uani 1 1 d G . . . .
H007 H 0.397945 0.818759 0.494957 0.044 Uiso 1 1 calc R U . . .
C005 C 0.3265(2) 0.74092(18) 0.4243(2) 0.0259(13) Uani 1 1 d G . . . .
C009 C 0.6467(5) 0.9410(4) 0.6310(5) 0.0428(18) Uani 1 1 d . . . . .
H00A H 0.674353 0.951124 0.676835 0.051 Uiso 1 1 calc R U . . .
H00B H 0.613365 0.960154 0.635630 0.051 Uiso 1 1 calc R U . . .
C00A C 0.5588(4) 0.8456(5) 0.5454(4) 0.0436(18) Uani 1 1 d . . . . .
H00D H 0.525062 0.864295 0.550491 0.052 Uiso 1 1 calc R U . . .
H00E H 0.530318 0.793269 0.535480 0.052 Uiso 1 1 calc R U . . .
C00B C 0.7001(5) 0.9791(4) 0.5653(5) 0.052(2) Uani 1 1 d . . . . .
H00F H 0.729594 1.032001 0.574788 0.063 Uiso 1 1 calc R U . . .
C00D C 0.6529(4) 0.8268(4) 0.6084(5) 0.046(2) Uani 1 1 d . . . . .
H00H H 0.622830 0.774261 0.600017 0.055 Uiso 1 1 calc R U . . .
H00I H 0.680945 0.834146 0.653511 0.055 Uiso 1 1 calc R U . . .
C00E C 0.6135(4) 0.8857(5) 0.4802(4) 0.0469(19) Uani 1 1 d . . . . .
H00J H 0.585948 0.878585 0.434135 0.056 Uiso 1 1 calc R U . . .
C00F C 0.7515(4) 0.9455(5) 0.5593(6) 0.056(2) Uani 1 1 d . . . . .
H00L H 0.787420 0.970387 0.520306 0.067 Uiso 1 1 calc R U . . .
H00M H 0.777695 0.952843 0.605685 0.067 Uiso 1 1 calc R U . . .
C00H C 0.6610(5) 0.9666(5) 0.4956(5) 0.060(2) Uani 1 1 d . . . . .
H00N H 0.696053 0.989516 0.455553 0.071 Uiso 1 1 calc R U . . .
H00O H 0.630447 0.989205 0.497644 0.071 Uiso 1 1 calc R U . . .
C00I C 0.7064(5) 0.8627(4) 0.5418(6) 0.053(2) Uani 1 1 d . . . . .
H00P H 0.738590 0.841659 0.536040 0.064 Uiso 1 1 calc R U . . .
C00J C 0.6595(5) 0.8489(5) 0.4736(5) 0.057(2) Uani 1 1 d . . . . .
H00Q H 0.627392 0.796360 0.467147 0.068 Uiso 1 1 calc R U . . .
H00R H 0.690820 0.867639 0.430221 0.068 Uiso 1 1 calc R U . . .
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'
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'
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
Au01 Au01 Cu02 63.241(17) 13_566 2_665 ?
Au01 Au01 Cu02 63.240(18) 13_566 . ?
Au01 Au01 Cu02 63.240(18) 13_566 3_565 ?
Au01 Au01 Cu02 62.937(17) 13_566 15_556 ?
Au01 Au01 Cu02 62.936(17) 13_566 13_566 ?
Au01 Au01 Cu02 62.937(17) 13_566 14_456 ?
Cu02 Au01 Cu02 52.957(5) . 15_556 ?
Cu02 Au01 Cu02 52.957(5) 2_665 15_556 ?
Cu02 Au01 Cu02 126.177(19) . 13_566 ?
Cu02 Au01 Cu02 101.30(2) 2_665 . ?
Cu02 Au01 Cu02 126.178(19) 2_665 14_456 ?
Cu02 Au01 Cu02 100.92(2) 15_556 14_456 ?
Cu02 Au01 Cu02 52.956(5) . 14_456 ?
Cu02 Au01 Cu02 101.30(2) 2_665 3_565 ?
Cu02 Au01 Cu02 52.958(5) 3_565 14_456 ?
Cu02 Au01 Cu02 101.30(2) 3_565 . ?
Cu02 Au01 Cu02 100.92(2) 13_566 14_456 ?
Cu02 Au01 Cu02 126.177(19) 3_565 15_556 ?
Cu02 Au01 Cu02 52.955(5) 3_565 13_566 ?
Cu02 Au01 Cu02 100.92(2) 13_566 15_556 ?
Cu02 Au01 Cu02 52.956(5) 2_665 13_566 ?
P003 Au01 Au01 180.0 . 13_566 ?
P003 Au01 Cu02 117.063(17) . 14_456 ?
P003 Au01 Cu02 116.760(18) . . ?
P003 Au01 Cu02 117.063(18) . 13_566 ?
P003 Au01 Cu02 117.063(18) . 15_556 ?
P003 Au01 Cu02 116.759(17) . 2_665 ?
P003 Au01 Cu02 116.760(18) . 3_565 ?
Au01 Cu02 Au01 53.823(19) . 13_566 ?
Cu02 Cu02 Au01 63.367(15) 14_456 13_566 ?
Cu02 Cu02 Au01 63.366(15) 15_556 13_566 ?
Cu02 Cu02 Au01 63.676(15) 15_556 . ?
Cu02 Cu02 Au01 63.676(15) 14_456 . ?
Cu02 Cu02 Cu02 119.995(1) 14_456 15_556 ?
S004 Cu02 Au01 102.81(5) . 13_566 ?
S004 Cu02 Au01 117.50(5) 14_456 13_566 ?
S004 Cu02 Au01 103.15(5) 14_456 . ?
S004 Cu02 Au01 117.66(5) . . ?
S004 Cu02 Cu02 162.92(7) . 14_456 ?
S004 Cu02 Cu02 54.96(5) . 15_556 ?
S004 Cu02 Cu02 55.11(5) 14_456 14_456 ?
S004 Cu02 Cu02 164.00(7) 14_456 15_556 ?
S004 Cu02 S004 134.64(6) 14_456 . ?
C005 P003 Au01 114.9(3) 3_565 . ?
C005 P003 Au01 114.95(15) . . ?
C005 P003 Au01 114.9(3) 2_665 . ?
C005 P003 C005 103.5(3) . 3_565 ?
C005 P003 C005 103.5(3) 2_665 3_565 ?
C005 P003 C005 103.5(4) . 2_665 ?
Cu02 S004 Cu02 69.93(6) 15_556 . ?
C006 S004 Cu02 105.2(2) . . ?
C006 S004 Cu02 106.2(2) . 15_556 ?
C009 C006 S004 107.7(5) . . ?
C009 C006 C00A 108.3(6) . . ?
C009 C006 C00D 112.3(6) . . ?
C00A C006 S004 111.2(4) . . ?
C00D C006 S004 109.3(5) . . ?
C00D C006 C00A 108.1(6) . . ?
C00G C008 H008 120.0 . . ?
C00G C008 C005 120.0 . . ?
C005 C008 H008 120.0 . . ?
C008 C00G H00G 120.0 . . ?
C00K C00G C008 120.0 . . ?
C00K C00G H00G 120.0 . . ?
C00G C00K H00K 120.0 . . ?
C00C C00K C00G 120.0 . . ?
C00C C00K H00K 120.0 . . ?
C00K C00C H00C 120.0 . . ?
C00K C00C C007 120.0 . . ?
C007 C00C H00C 120.0 . . ?
C00C C007 H007 120.0 . . ?
C005 C007 C00C 120.0 . . ?
C005 C007 H007 120.0 . . ?
C008 C005 P003 121.5(2) . . ?
C007 C005 P003 118.4(2) . . ?
C007 C005 C008 120.0 . . ?
C006 C009 H00A 109.8 . . ?
C006 C009 H00B 109.8 . . ?
C006 C009 C00B 109.5(6) . . ?
H00A C009 H00B 108.2 . . ?
C00B C009 H00A 109.8 . . ?
C00B C009 H00B 109.8 . . ?
C006 C00A H00D 110.0 . . ?
C006 C00A H00E 110.0 . . ?
C006 C00A C00E 108.3(6) . . ?
H00D C00A H00E 108.4 . . ?
C00E C00A H00D 110.0 . . ?
C00E C00A H00E 110.0 . . ?
C009 C00B H00F 109.6 . . ?
C009 C00B C00F 107.8(7) . . ?
C00F C00B H00F 109.6 . . ?
C00H C00B C009 111.7(7) . . ?
C00H C00B H00F 109.6 . . ?
C00H C00B C00F 108.4(7) . . ?
C006 C00D H00H 109.5 . . ?
C006 C00D H00I 109.5 . . ?
C006 C00D C00I 110.9(6) . . ?
H00H C00D H00I 108.0 . . ?
C00I C00D H00H 109.5 . . ?
C00I C00D H00I 109.5 . . ?
C00A C00E H00J 109.6 . . ?
C00H C00E C00A 111.3(7) . . ?
C00H C00E H00J 109.6 . . ?
C00H C00E C00J 111.1(7) . . ?
C00J C00E C00A 105.6(7) . . ?
C00J C00E H00J 109.6 . . ?
C00B C00F H00L 109.5 . . ?
C00B C00F H00M 109.5 . . ?
H00L C00F H00M 108.1 . . ?
C00I C00F C00B 110.6(6) . . ?
C00I C00F H00L 109.5 . . ?
C00I C00F H00M 109.5 . . ?
C00B C00H C00E 111.0(7) . . ?
C00B C00H H00N 109.4 . . ?
C00B C00H H00O 109.4 . . ?
C00E C00H H00N 109.4 . . ?
C00E C00H H00O 109.4 . . ?
H00N C00H H00O 108.0 . . ?
C00D C00I H00P 111.0 . . ?
C00F C00I C00D 106.1(7) . . ?
C00F C00I H00P 111.0 . . ?
C00J C00I C00D 106.8(7) . . ?
C00J C00I C00F 110.9(7) . . ?
C00J C00I H00P 111.0 . . ?
C00E C00J H00Q 109.4 . . ?
C00E C00J H00R 109.4 . . ?
C00I C00J C00E 111.1(7) . . ?
C00I C00J H00Q 109.4 . . ?
C00I C00J H00R 109.4 . . ?
H00Q C00J H00R 108.0 . . ?
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 Au01 2.5797(7) 13_566 ?
Au01 Cu02 2.8536(8) 14_456 ?
Au01 Cu02 2.8460(8) 2_665 ?
Au01 Cu02 2.8536(8) 13_566 ?
Au01 Cu02 2.8459(8) 3_565 ?
Au01 Cu02 2.8459(8) . ?
Au01 Cu02 2.8536(8) 15_556 ?
Au01 P003 2.314(2) . ?
Cu02 Cu02 2.5412(8) 14_456 ?
Cu02 Cu02 2.5412(8) 15_556 ?
Cu02 S004 2.2151(17) 14_456 ?
Cu02 S004 2.2192(18) . ?
P003 C005 1.804(6) 3_565 ?
P003 C005 1.804(5) 2_665 ?
P003 C005 1.804(3) . ?
S004 C006 1.860(6) . ?
C006 C009 1.499(9) . ?
C006 C00A 1.549(10) . ?
C006 C00D 1.511(9) . ?
C008 H008 0.9300 . ?
C008 C00G 1.3900 . ?
C008 C005 1.3900 . ?
C00G H00G 0.9300 . ?
C00G C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00C 1.3900 . ?
C00C H00C 0.9300 . ?
C00C C007 1.3900 . ?
C007 H007 0.9300 . ?
C007 C005 1.3900 . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00B 1.549(10) . ?
C00A H00D 0.9700 . ?
C00A H00E 0.9700 . ?
C00A C00E 1.562(10) . ?
C00B H00F 0.9800 . ?
C00B C00F 1.561(12) . ?
C00B C00H 1.449(13) . ?
C00D H00H 0.9700 . ?
C00D H00I 0.9700 . ?
C00D C00I 1.556(11) . ?
C00E H00J 0.9800 . ?
C00E C00H 1.505(13) . ?
C00E C00J 1.514(12) . ?
C00F H00L 0.9700 . ?
C00F H00M 0.9700 . ?
C00F C00I 1.541(12) . ?
C00H H00N 0.9700 . ?
C00H H00O 0.9700 . ?
C00I H00P 0.9800 . ?
C00I C00J 1.510(14) . ?
C00J H00Q 0.9700 . ?
C00J H00R 0.9700 . ?
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
Au01 P003 C005 C008 -139.3(2) . . . . ?
Au01 P003 C005 C007 43.7(3) . . . . ?
Cu02 S004 C006 C009 97.1(5) 15_556 . . . ?
Cu02 S004 C006 C009 170.2(5) . . . . ?
Cu02 S004 C006 C00A 51.7(5) . . . . ?
Cu02 S004 C006 C00A -21.4(5) 15_556 . . . ?
Cu02 S004 C006 C00D -140.6(5) 15_556 . . . ?
Cu02 S004 C006 C00D -67.5(5) . . . . ?
S004 C006 C009 C00B 178.6(6) . . . . ?
S004 C006 C00A C00E 177.9(5) . . . . ?
S004 C006 C00D C00I -178.7(6) . . . . ?
C006 C009 C00B C00F -58.4(9) . . . . ?
C006 C009 C00B C00H 60.6(10) . . . . ?
C006 C00A C00E C00H -57.1(9) . . . . ?
C006 C00A C00E C00J 63.7(8) . . . . ?
C006 C00D C00I C00F 58.8(9) . . . . ?
C006 C00D C00I C00J -59.5(8) . . . . ?
C008 C00G C00K C00C 0.0 . . . . ?
C00G C008 C005 P003 -177.0(4) . . . . ?
C00G C008 C005 C007 0.0 . . . . ?
C00G C00K C00C C007 0.0 . . . . ?
C00K C00C C007 C005 0.0 . . . . ?
C00C C007 C005 P003 177.1(3) . . . . ?
C00C C007 C005 C008 0.0 . . . . ?
C005 P003 C005 C008 94.6(2) 3_565 . . . ?
C005 P003 C005 C008 -13.1(4) 2_665 . . . ?
C005 P003 C005 C007 169.8(3) 2_665 . . . ?
C005 P003 C005 C007 -82.5(5) 3_565 . . . ?
C005 C008 C00G C00K 0.0 . . . . ?
C009 C006 C00A C00E 59.7(8) . . . . ?
C009 C006 C00D C00I -59.2(9) . . . . ?
C009 C00B C00F C00I 62.5(10) . . . . ?
C009 C00B C00H C00E -56.9(9) . . . . ?
C00A C006 C009 C00B -61.0(8) . . . . ?
C00A C006 C00D C00I 60.2(8) . . . . ?
C00A C00E C00H C00B 56.1(10) . . . . ?
C00A C00E C00J C00I -65.6(8) . . . . ?
C00B C00F C00I C00D -61.6(9) . . . . ?
C00B C00F C00I C00J 54.0(9) . . . . ?
C00D C006 C009 C00B 58.2(9) . . . . ?
C00D C006 C00A C00E -62.2(8) . . . . ?
C00D C00I C00J C00E 62.8(8) . . . . ?
C00F C00B C00H C00E 61.7(8) . . . . ?
C00F C00I C00J C00E -52.3(9) . . . . ?
C00H C00B C00F C00I -58.5(9) . . . . ?
C00H C00E C00J C00I 55.2(9) . . . . ?
C00J C00E C00H C00B -61.3(9) . . . . ?
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 0.500 129.3 38.3 ?
2 0.000 0.500 0.500 22.1 0.0 ?
3 0.167 0.833 0.833 22.1 0.0 ?
4 0.167 0.333 0.833 22.1 0.0 ?
5 0.333 0.667 0.167 129.3 38.3 ?
6 0.333 0.167 0.167 22.1 0.0 ?
7 0.500 0.500 0.500 22.1 0.0 ?
8 0.500 0.000 0.500 22.1 0.0 ?
9 0.667 0.333 0.833 129.3 38.3 ?
10 0.667 0.833 0.833 22.1 0.0 ?
11 0.833 0.167 0.167 22.1 0.0 ?
12 0.833 0.667 0.167 22.1 0.0 ?
