#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:55:31 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/51/7125122.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_7125122
loop_
_publ_author_name
'Surinwong, Sireenart'
'Yoshinari, Nobuto'
'Kojima, Tatsuhiro'
'Konno, Takumi'
_publ_section_title
;
 A drastic change in the superhydrophilic crystal porosities of
 metallosupramolecular structures via a slight change in pH.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12893
_journal_page_last               12896
_journal_paper_doi               10.1039/c6cc06943f
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'(Na2 H20 O10), (C4 O4 H8 Zn), 3(C30 H54 Au3 Co2 N6 O12 S6)'
_chemical_formula_sum            'C94 H168 Au9 Co6 N18 Na2 O50 S18 Zn'
_chemical_formula_weight         5165.16
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   44.24850(10)
_cell_length_b                   44.24850(10)
_cell_length_c                   28.44460(10)
_cell_measurement_reflns_used    604824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.396
_cell_measurement_theta_min      1.385
_cell_volume                     48231.1(2)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            604824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.396
_diffrn_reflns_theta_min         1.554
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  0.3011
_exptl_absorpt_correction_T_min  0.2614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             14826
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
;
_refine_diff_density_max         1.137
_refine_diff_density_min         -4.013
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Flack x determined using 17202 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0055(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         53395
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0627
_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)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                42041
_reflns_number_total             53395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc06943f2.cif
_cod_data_source_block           '[2]'
_cod_original_cell_volume        48231.1(3)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               7125122
_shelxl_version_number           2014-3
_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_min   0.513
_shelx_estimated_absorpt_t_max   0.650
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, -x, -z+5/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
'-x, -x+y, -z+2/3'
'-y, x-y, z+1/3'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'-x+y, -x, z+2/3'
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
Au1 Au 0.27581(2) 0.36768(2) -0.03805(2) 0.05213(9) Uani 1 1 d . . .
Au2 Au 0.23533(2) 0.28870(2) -0.04827(2) 0.04960(8) Uani 1 1 d . . .
Au3 Au 0.26891(2) 0.32208(2) 0.04276(2) 0.04768(8) Uani 1 1 d . . .
Co1 Co 0.18500(3) 0.32467(3) 0.01606(5) 0.0457(2) Uani 1 1 d . . .
Co2 Co 0.33503(3) 0.32886(3) -0.04715(5) 0.0504(3) Uani 1 1 d . . .
S1 S 0.22056(6) 0.36007(6) -0.04078(10) 0.0532(5) Uani 1 1 d . . .
C1 C 0.2245(3) 0.4029(3) -0.0243(4) 0.059(2) Uani 1 1 d . . .
C2 C 0.1878(2) 0.3909(2) -0.0026(4) 0.0509(19) Uani 1 1 d . . .
H2 H 0.1696 0.3787 -0.0273 0.061 Uiso 1 1 calc R U .
N1 N 0.1814(2) 0.36688(19) 0.0363(3) 0.0496(16) Uani 1 1 d . . .
H1A H 0.1596 0.3595 0.0480 0.060 Uiso 1 1 calc R U .
H1B H 0.1971 0.3784 0.0596 0.060 Uiso 1 1 calc R U .
C3 C 0.1856(3) 0.4234(3) 0.0156(4) 0.055(2) Uani 1 1 d . . .
O1 O 0.1921(2) 0.4324(2) 0.0550(3) 0.0603(17) Uani 1 1 d . . .
O2 O 0.1768(2) 0.4376(2) -0.0163(3) 0.0635(18) Uani 1 1 d . . .
C4 C 0.2534(2) 0.4229(3) 0.0104(4) 0.059(2) Uani 1 1 d . . .
H4A H 0.2488 0.4091 0.0392 0.088 Uiso 1 1 calc R U .
H4B H 0.2757 0.4275 -0.0032 0.088 Uiso 1 1 calc R U .
H4C H 0.2546 0.4450 0.0179 0.088 Uiso 1 1 calc R U .
C5 C 0.2311(4) 0.4231(4) -0.0670(5) 0.075(3) Uani 1 1 d . . .
H5A H 0.2122 0.4099 -0.0895 0.112 Uiso 1 1 calc R U .
H5B H 0.2322 0.4452 -0.0598 0.112 Uiso 1 1 calc R U .
H5C H 0.2533 0.4277 -0.0808 0.112 Uiso 1 1 calc R U .
S2 S 0.22916(5) 0.33819(5) 0.06622(9) 0.0481(4) Uani 1 1 d . . .
C6 C 0.2056(2) 0.3106(2) 0.1175(3) 0.0489(18) Uani 1 1 d . . .
C7 C 0.1699(2) 0.3098(2) 0.1178(3) 0.0497(18) Uani 1 1 d . . .
H7 H 0.1745 0.3341 0.1229 0.060 Uiso 1 1 calc R U .
N2 N 0.15405(18) 0.29804(18) 0.0711(3) 0.0447(14) Uani 1 1 d . . .
H2A H 0.1344 0.2997 0.0698 0.054 Uiso 1 1 calc R U .
H2B H 0.1475 0.2751 0.0678 0.054 Uiso 1 1 calc R U .
C8 C 0.1467(3) 0.2874(3) 0.1556(3) 0.055(2) Uani 1 1 d . . .
O3 O 0.1556(2) 0.30039(19) 0.1969(3) 0.0588(16) Uani 1 1 d . . .
O4 O 0.1202(2) 0.2573(2) 0.1475(3) 0.073(2) Uani 1 1 d . . .
C9 C 0.2008(3) 0.2741(3) 0.1150(4) 0.058(2) Uani 1 1 d . . .
H9A H 0.1865 0.2619 0.0876 0.086 Uiso 1 1 calc R U .
H9B H 0.2237 0.2758 0.1122 0.086 Uiso 1 1 calc R U .
H9C H 0.1892 0.2612 0.1436 0.086 Uiso 1 1 calc R U .
C10 C 0.2278(3) 0.3298(3) 0.1601(4) 0.065(3) Uani 1 1 d . . .
H10A H 0.2308 0.3533 0.1616 0.097 Uiso 1 1 calc R U .
H10B H 0.2162 0.3169 0.1887 0.097 Uiso 1 1 calc R U .
H10C H 0.2507 0.3315 0.1573 0.097 Uiso 1 1 calc R U .
S3 S 0.18449(6) 0.27630(6) -0.01074(9) 0.0519(5) Uani 1 1 d . . .
C11 C 0.1496(2) 0.2614(3) -0.0557(4) 0.053(2) Uani 1 1 d . . .
C12 C 0.1241(3) 0.2722(3) -0.0354(4) 0.055(2) Uani 1 1 d . . .
H12 H 0.1149 0.2598 -0.0048 0.066 Uiso 1 1 calc R U .
N3 N 0.1440(2) 0.3098(2) -0.0264(3) 0.0537(17) Uani 1 1 d . . .
H3A H 0.1295 0.3165 -0.0134 0.064 Uiso 1 1 calc R U .
H3B H 0.1517 0.3212 -0.0543 0.064 Uiso 1 1 calc R U .
C13 C 0.0929(4) 0.2635(4) -0.0682(5) 0.075(3) Uani 1 1 d . . .
O5 O 0.0673(3) 0.2319(4) -0.0637(4) 0.102(3) Uani 1 1 d . . .
O6 O 0.0947(3) 0.2844(3) -0.0974(4) 0.087(3) Uani 1 1 d . . .
C14 C 0.1640(3) 0.2773(3) -0.1044(4) 0.060(2) Uani 1 1 d . . .
H14A H 0.1799 0.2696 -0.1155 0.090 Uiso 1 1 calc R U .
H14B H 0.1446 0.2697 -0.1267 0.090 Uiso 1 1 calc R U .
H14C H 0.1765 0.3028 -0.1022 0.090 Uiso 1 1 calc R U .
C15 C 0.1333(4) 0.2215(4) -0.0570(6) 0.084(4) Uani 1 1 d . . .
H15A H 0.1502 0.2156 -0.0700 0.127 Uiso 1 1 calc R U .
H15B H 0.1270 0.2122 -0.0250 0.127 Uiso 1 1 calc R U .
H15C H 0.1123 0.2113 -0.0767 0.127 Uiso 1 1 calc R U .
S4 S 0.28443(6) 0.29948(6) -0.08870(10) 0.0536(5) Uani 1 1 d . . .
C16 C 0.2823(2) 0.2567(2) -0.0994(4) 0.052(2) Uani 1 1 d . . .
C17 C 0.3224(2) 0.2691(2) -0.1041(4) 0.0495(18) Uani 1 1 d . . .
H17 H 0.3320 0.2861 -0.1308 0.059 Uiso 1 1 calc R U .
N4 N 0.34094(19) 0.28754(19) -0.0611(3) 0.0450(14) Uani 1 1 d . . .
H4D H 0.3641 0.2949 -0.0644 0.054 Uiso 1 1 calc R U .
H4E H 0.3327 0.2725 -0.0364 0.054 Uiso 1 1 calc R U .
C18 C 0.3280(2) 0.2380(2) -0.1159(3) 0.0510(19) Uani 1 1 d . . .
O7 O 0.3313(2) 0.22106(19) -0.0837(3) 0.0604(17) Uani 1 1 d . . .
O8 O 0.3275(2) 0.2315(2) -0.1599(3) 0.072(2) Uani 1 1 d . . .
C19 C 0.2649(3) 0.2320(2) -0.0599(4) 0.062(3) Uani 1 1 d . . .
H19A H 0.2782 0.2419 -0.0309 0.093 Uiso 1 1 calc R U .
H19B H 0.2412 0.2280 -0.0560 0.093 Uiso 1 1 calc R U .
H19C H 0.2639 0.2098 -0.0667 0.093 Uiso 1 1 calc R U .
C20 C 0.2627(3) 0.2426(4) -0.1466(5) 0.076(3) Uani 1 1 d . . .
H20A H 0.2751 0.2596 -0.1716 0.114 Uiso 1 1 calc R U .
H20B H 0.2616 0.2205 -0.1544 0.114 Uiso 1 1 calc R U .
H20C H 0.2389 0.2387 -0.1437 0.114 Uiso 1 1 calc R U .
S5 S 0.30947(5) 0.30620(6) 0.02273(10) 0.0537(5) Uani 1 1 d . . .
C21 C 0.3466(3) 0.3277(3) 0.0631(4) 0.060(2) Uani 1 1 d . . .
C22 C 0.3784(2) 0.3327(2) 0.0341(4) 0.053(2) Uani 1 1 d . . .
H22 H 0.3752 0.3091 0.0270 0.064 Uiso 1 1 calc R U .
N5 N 0.3801(2) 0.3505(2) -0.0118(3) 0.0568(19) Uani 1 1 d . . .
H5D H 0.3967 0.3500 -0.0303 0.068 Uiso 1 1 calc R U .
H5E H 0.3869 0.3732 -0.0059 0.068 Uiso 1 1 calc R U .
C23 C 0.4133(3) 0.3539(4) 0.0624(6) 0.075(3) Uani 1 1 d . . .
O9 O 0.4337(3) 0.3852(3) 0.0488(5) 0.115(4) Uani 1 1 d . . .
O10 O 0.4198(3) 0.3381(3) 0.0894(4) 0.092(3) Uani 1 1 d . . .
C24 C 0.3514(3) 0.3628(3) 0.0811(5) 0.074(3) Uani 1 1 d . . .
H24A H 0.3308 0.3585 0.0992 0.111 Uiso 1 1 calc R U .
H24B H 0.3721 0.3741 0.1013 0.111 Uiso 1 1 calc R U .
H24C H 0.3544 0.3779 0.0543 0.111 Uiso 1 1 calc R U .
C25 C 0.3393(3) 0.3023(4) 0.1049(5) 0.076(3) Uani 1 1 d . . .
H25A H 0.3363 0.2802 0.0930 0.115 Uiso 1 1 calc R U .
H25B H 0.3590 0.3128 0.1268 0.115 Uiso 1 1 calc R U .
H25C H 0.3180 0.2981 0.1212 0.115 Uiso 1 1 calc R U .
S6 S 0.33228(6) 0.37833(6) -0.03799(11) 0.0595(6) Uani 1 1 d . . .
C26 C 0.3529(3) 0.4038(3) -0.0927(6) 0.078(4) Uani 1 1 d . . .
C27 C 0.3797(3) 0.3907(3) -0.1066(5) 0.077(3) Uani 1 1 d D . .
H27 H 0.3979 0.3988 -0.0815 0.093 Uiso 1 1 calc R U .
N6 N 0.3603(2) 0.3513(2) -0.1064(4) 0.063(2) Uani 1 1 d . . .
H6A H 0.3759 0.3440 -0.1124 0.075 Uiso 1 1 calc R U .
H6B H 0.3446 0.3437 -0.1304 0.075 Uiso 1 1 calc R U .
C28 C 0.3986(6) 0.4081(7) -0.1537(8) 0.132(8) Uani 1 1 d D U .
O11 O 0.3866(3) 0.3888(3) -0.1902(5) 0.100(3) Uani 1 1 d . . .
O12 O 0.4238(4) 0.4374(4) -0.1496(6) 0.116(4) Uani 1 1 d . U .
C29 C 0.3254(5) 0.3928(4) -0.1314(5) 0.091(4) Uani 1 1 d . . .
H29A H 0.3146 0.3676 -0.1367 0.137 Uiso 1 1 calc R U .
H29B H 0.3076 0.3985 -0.1219 0.137 Uiso 1 1 calc R U .
H29C H 0.3366 0.4053 -0.1605 0.137 Uiso 1 1 calc R U .
C30 C 0.3664(5) 0.4390(5) -0.0880(7) 0.103(5) Uani 1 1 d . . .
H30A H 0.3844 0.4478 -0.0634 0.154 Uiso 1 1 calc R U .
H30B H 0.3768 0.4506 -0.1178 0.154 Uiso 1 1 calc R U .
H30C H 0.3478 0.4438 -0.0792 0.154 Uiso 1 1 calc R U .
Au4 Au 0.15034(2) 0.57517(2) 0.0833 0.05935(15) Uani 1 2 d S T P
Au5 Au 0.21801(2) 0.61749(2) 0.03242(2) 0.05659(10) Uani 1 1 d . . .
Co3 Co 0.19527(3) 0.52356(3) 0.05358(6) 0.0537(3) Uani 1 1 d . . .
S7 S 0.14929(6) 0.53168(6) 0.03895(12) 0.0633(7) Uani 1 1 d . . .
C31 C 0.1123(3) 0.4892(2) 0.0602(4) 0.056(2) Uani 1 1 d . . .
C32 C 0.1246(3) 0.4636(2) 0.0481(4) 0.059(2) Uani 1 1 d . . .
H32 H 0.1285 0.4643 0.0134 0.071 Uiso 1 1 calc R U .
N7 N 0.1587(2) 0.4748(2) 0.0723(3) 0.0531(17) Uani 1 1 d . . .
H7A H 0.1663 0.4597 0.0650 0.064 Uiso 1 1 calc R U .
H7B H 0.1554 0.4740 0.1040 0.064 Uiso 1 1 calc R U .
C33 C 0.0979(3) 0.4264(3) 0.0619(4) 0.056(2) Uani 1 1 d . . .
O13 O 0.09794(19) 0.41640(18) 0.1055(3) 0.0618(17) Uani 1 1 d . . .
O14 O 0.0762(2) 0.4074(2) 0.0314(3) 0.072(2) Uani 1 1 d . . .
C34 C 0.1041(3) 0.4903(3) 0.1099(4) 0.067(3) Uani 1 1 d . . .
H34A H 0.1240 0.4942 0.1293 0.101 Uiso 1 1 calc R U .
H34B H 0.0992 0.5094 0.1148 0.101 Uiso 1 1 calc R U .
H34C H 0.0835 0.4682 0.1187 0.101 Uiso 1 1 calc R U .
C35 C 0.0824(4) 0.4834(4) 0.0318(7) 0.103(6) Uani 1 1 d . . .
H35A H 0.0876 0.4826 -0.0015 0.155 Uiso 1 1 calc R U .
H35B H 0.0619 0.4613 0.0408 0.155 Uiso 1 1 calc R U .
H35C H 0.0776 0.5026 0.0370 0.155 Uiso 1 1 calc R U .
S8 S 0.20175(6) 0.54245(6) 0.12868(11) 0.0576(6) Uani 1 1 d . . .
C36 C 0.2396(3) 0.5383(3) 0.1485(4) 0.060(2) Uani 1 1 d . . .
C37 C 0.2347(3) 0.5061(3) 0.1234(5) 0.066(3) Uani 1 1 d . . .
H37 H 0.2125 0.4854 0.1344 0.079 Uiso 1 1 calc R U .
N8 N 0.2319(2) 0.5114(2) 0.0706(3) 0.0563(18) Uani 1 1 d . . .
H8A H 0.2272 0.4914 0.0553 0.068 Uiso 1 1 calc R U .
H8B H 0.2530 0.5287 0.0602 0.068 Uiso 1 1 calc R U .
C38 C 0.2646(4) 0.4989(4) 0.1299(7) 0.092(4) Uani 1 1 d . . .
O15 O 0.2877(3) 0.5056(4) 0.0962(5) 0.109(4) Uani 1 1 d . . .
O16 O 0.2656(3) 0.4873(3) 0.1727(4) 0.098(3) Uani 1 1 d . . .
C39 C 0.2733(3) 0.5710(3) 0.1335(5) 0.068(3) Uani 1 1 d . . .
H39A H 0.2735 0.5735 0.0992 0.101 Uiso 1 1 calc R U .
H39B H 0.2746 0.5916 0.1485 0.101 Uiso 1 1 calc R U .
H39C H 0.2934 0.5689 0.1431 0.101 Uiso 1 1 calc R U .
C40 C 0.2389(4) 0.5340(4) 0.1994(5) 0.080(4) Uani 1 1 d . . .
H40A H 0.2421 0.5553 0.2147 0.121 Uiso 1 1 calc R U .
H40B H 0.2164 0.5142 0.2088 0.121 Uiso 1 1 calc R U .
H40C H 0.2577 0.5297 0.2089 0.121 Uiso 1 1 calc R U .
S9 S 0.23515(6) 0.57655(6) 0.02477(12) 0.0628(7) Uani 1 1 d . . .
C41 C 0.2341(3) 0.5666(3) -0.0384(5) 0.071(3) Uani 1 1 d . . .
C42 C 0.2257(4) 0.5286(3) -0.0421(5) 0.078(3) Uani 1 1 d . . .
H42 H 0.2449 0.5272 -0.0255 0.094 Uiso 1 1 calc R U .
N9 N 0.1927(2) 0.5068(2) -0.0136(3) 0.062(2) Uani 1 1 d . . .
H9D H 0.1882 0.4844 -0.0129 0.074 Uiso 1 1 calc R U .
H9E H 0.1746 0.5070 -0.0284 0.074 Uiso 1 1 calc R U .
C43 C 0.2236(5) 0.5145(4) -0.0900(6) 0.093(5) Uani 1 1 d . . .
O17 O 0.1935(4) 0.4975(4) -0.1076(5) 0.113(4) Uani 1 1 d . . .
O18 O 0.2506(4) 0.5182(4) -0.1097(5) 0.110(4) Uani 1 1 d . . .
C44 C 0.2063(4) 0.5715(4) -0.0642(5) 0.081(4) Uani 1 1 d . . .
H44A H 0.2121 0.5959 -0.0615 0.122 Uiso 1 1 calc R U .
H44B H 0.2057 0.5655 -0.0975 0.122 Uiso 1 1 calc R U .
H44C H 0.1834 0.5563 -0.0500 0.122 Uiso 1 1 calc R U .
C45 C 0.2722(4) 0.5915(4) -0.0571(6) 0.097(5) Uani 1 1 d . . .
H45A H 0.2887 0.5872 -0.0395 0.146 Uiso 1 1 calc R U .
H45B H 0.2734 0.5869 -0.0905 0.146 Uiso 1 1 calc R U .
H45C H 0.2782 0.6158 -0.0529 0.146 Uiso 1 1 calc R U .
Zn1 Zn 0.13389(3) 0.26778(5) 0.2500 0.0842(7) Uani 1 2 d S T P
C46 C 0.0650(5) 0.2561(4) 0.2404(8) 0.108(6) Uani 1 1 d D U .
C47 C 0.0253(5) 0.2407(7) 0.2453(14) 0.207(15) Uani 1 1 d D U .
H47A H 0.0197 0.2595 0.2425 0.310 Uiso 1 1 calc R U .
H47B H 0.0177 0.2295 0.2762 0.310 Uiso 1 1 calc R U .
H47C H 0.0132 0.2234 0.2206 0.310 Uiso 1 1 calc R U .
O19 O 0.0828(4) 0.2396(3) 0.2529(5) 0.119(4) Uani 1 1 d D . .
O20 O 0.0815(4) 0.2860(3) 0.2308(5) 0.110(4) Uani 1 1 d D . .
Na1 Na 0.16671(14) 0.40182(13) 0.20984(18) 0.0722(11) Uani 1 1 d . . .
O21 O 0.18126(13) 0.3625(3) 0.2500 0.059(2) Uani 1 2 d S T P
O22 O 0.1973(2) 0.4005(2) 0.1382(3) 0.070(2) Uani 1 1 d . . .
O23 O 0.1115(2) 0.3504(2) 0.1787(3) 0.074(2) Uani 1 1 d . . .
O24 O 0.1537(2) 0.4435(2) 0.1711(3) 0.077(2) Uani 1 1 d . . .
O25 O 0.22364(16) 0.4473(3) 0.2500 0.075(3) Uani 1 2 d S T P
O26 O 0.1325(3) 0.4017(3) 0.2704(4) 0.103(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -1.7722 8.6100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3512 0.9493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1220 0.1202 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2937 1.3977 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
S1 Au1 S6 176.53(9) . .
S1 Au1 Au3 100.73(7) . .
S6 Au1 Au3 82.57(8) . .
S1 Au1 Au2 81.73(6) . .
S6 Au1 Au2 100.99(6) . .
Au3 Au1 Au2 59.471(12) . .
S4 Au2 S3 177.22(9) . .
S4 Au2 Au3 98.46(7) . .
S3 Au2 Au3 84.30(6) . .
S4 Au2 Au1 81.73(6) . .
S3 Au2 Au1 100.01(6) . .
Au3 Au2 Au1 59.118(12) . .
S5 Au3 S2 177.45(10) . .
S5 Au3 Au1 100.64(7) . .
S2 Au3 Au1 81.31(6) . .
S5 Au3 Au2 84.57(7) . .
S2 Au3 Au2 97.85(6) . .
Au1 Au3 Au2 61.411(13) . .
N3 Co1 N2 92.1(3) . .
N3 Co1 N1 89.8(3) . .
N2 Co1 N1 88.6(3) . .
N3 Co1 S2 176.4(3) . .
N2 Co1 S2 84.8(2) . .
N1 Co1 S2 91.9(2) . .
N3 Co1 S1 89.9(3) . .
N2 Co1 S1 173.2(2) . .
N1 Co1 S1 85.0(2) . .
S2 Co1 S1 93.36(10) . .
N3 Co1 S3 84.7(2) . .
N2 Co1 S3 91.5(2) . .
N1 Co1 S3 174.5(2) . .
S2 Co1 S3 93.56(9) . .
S1 Co1 S3 95.11(10) . .
N6 Co2 N5 90.6(4) . .
N6 Co2 N4 89.4(3) . .
N5 Co2 N4 89.0(3) . .
N6 Co2 S5 176.1(3) . .
N5 Co2 S5 85.8(3) . .
N4 Co2 S5 92.0(2) . .
N6 Co2 S6 84.5(3) . .
N5 Co2 S6 90.2(2) . .
N4 Co2 S6 173.8(2) . .
S5 Co2 S6 94.06(10) . .
N6 Co2 S4 89.5(3) . .
N5 Co2 S4 174.1(2) . .
N4 Co2 S4 85.2(2) . .
S5 Co2 S4 94.14(10) . .
S6 Co2 S4 95.66(10) . .
C1 S1 Co1 101.7(3) . .
C1 S1 Au1 106.8(3) . .
Co1 S1 Au1 113.57(11) . .
C5 C1 C4 109.9(10) . .
C5 C1 C2 113.3(9) . .
C4 C1 C2 111.9(9) . .
C5 C1 S1 107.6(9) . .
C4 C1 S1 112.4(7) . .
C2 C1 S1 101.6(6) . .
N1 C2 C1 109.8(7) . .
N1 C2 C3 109.7(8) . .
C1 C2 C3 110.4(8) . .
C2 N1 Co1 112.2(6) . .
O1 C3 O2 126.7(10) . .
O1 C3 C2 120.3(9) . .
O2 C3 C2 113.0(9) . .
C6 S2 Co1 101.3(3) . .
C6 S2 Au3 106.9(3) . .
Co1 S2 Au3 115.53(11) . .
C10 C6 C9 109.7(9) . .
C10 C6 C7 112.0(8) . .
C9 C6 C7 111.9(8) . .
C10 C6 S2 105.4(7) . .
C9 C6 S2 113.2(7) . .
C7 C6 S2 104.4(6) . .
N2 C7 C8 111.9(7) . .
N2 C7 C6 107.7(7) . .
C8 C7 C6 112.0(8) . .
C7 N2 Co1 115.4(5) . .
O4 C8 O3 123.3(10) . .
O4 C8 C7 122.3(9) . .
O3 C8 C7 114.4(9) . .
C8 O3 Zn1 116.4(7) . .
C11 S3 Co1 100.4(3) . .
C11 S3 Au2 107.8(3) . .
Co1 S3 Au2 112.69(10) . .
C12 C11 C15 111.6(9) . .
C12 C11 C14 113.2(9) . .
C15 C11 C14 110.7(10) . .
C12 C11 S3 103.9(7) . .
C15 C11 S3 104.6(8) . .
C14 C11 S3 112.3(7) . .
N3 C12 C11 107.5(8) . .
N3 C12 C13 110.1(9) . .
C11 C12 C13 113.4(9) . .
C12 N3 Co1 114.2(6) . .
O6 C13 O5 125.2(14) . .
O6 C13 C12 120.8(13) . .
O5 C13 C12 113.8(13) . .
C16 S4 Co2 101.5(3) . .
C16 S4 Au2 108.0(3) . .
Co2 S4 Au2 114.72(12) . .
C19 C16 C20 112.3(9) . .
C19 C16 C17 113.6(9) . .
C20 C16 C17 111.9(8) . .
C19 C16 S4 111.3(6) . .
C20 C16 S4 106.3(8) . .
C17 C16 S4 100.5(6) . .
N4 C17 C18 112.3(8) . .
N4 C17 C16 109.9(7) . .
C18 C17 C16 111.0(7) . .
C17 N4 Co2 112.3(5) . .
O7 C18 O8 125.3(9) . .
O7 C18 C17 119.9(9) . .
O8 C18 C17 114.7(9) . .
C21 S5 Co2 101.6(4) . .
C21 S5 Au3 108.6(3) . .
Co2 S5 Au3 112.09(11) . .
C24 C21 C22 112.0(9) . .
C24 C21 C25 110.2(11) . .
C22 C21 C25 110.8(9) . .
C24 C21 S5 111.6(7) . .
C22 C21 S5 104.8(7) . .
C25 C21 S5 107.2(8) . .
N5 C22 C21 109.8(8) . .
N5 C22 C23 110.9(9) . .
C21 C22 C23 111.5(9) . .
C22 N5 Co2 114.2(6) . .
O10 C23 O9 126.8(13) . .
O10 C23 C22 116.2(12) . .
O9 C23 C22 116.2(13) . .
C26 S6 Co2 104.0(4) . .
C26 S6 Au1 105.9(4) . .
Co2 S6 Au1 112.30(10) . .
C30 C26 C29 105.2(14) . .
C30 C26 C27 116.8(12) . .
C29 C26 C27 108.6(12) . .
C30 C26 S6 114.1(13) . .
C29 C26 S6 109.7(9) . .
C27 C26 S6 102.2(9) . .
N6 C27 C28 115.3(14) . .
N6 C27 C26 108.6(9) . .
C28 C27 C26 109.9(13) . .
C27 N6 Co2 115.6(8) . .
O12 C28 O11 129.9(17) . .
O12 C28 C27 115(2) . .
O11 C28 C27 115.2(19) . .
S7 Au4 S7 177.98(12) . 7_565
S7 Au4 Au5 81.50(6) . .
S7 Au4 Au5 100.28(7) 7_565 .
S7 Au4 Au5 100.28(7) . 7_565
S7 Au4 Au5 81.50(6) 7_565 7_565
Au5 Au4 Au5 59.965(19) . 7_565
S9 Au5 S8 178.25(11) . 7_565
S9 Au5 Au5 81.51(8) . 7_565
S8 Au5 Au5 100.03(8) 7_565 7_565
S9 Au5 Au4 100.02(6) . .
S8 Au5 Au4 81.51(6) 7_565 .
Au5 Au5 Au4 60.020(9) 7_565 .
N8 Co3 N7 88.5(3) . .
N8 Co3 N9 92.0(4) . .
N7 Co3 N9 89.5(3) . .
N8 Co3 S8 84.3(3) . .
N7 Co3 S8 91.8(3) . .
N9 Co3 S8 176.0(3) . .
N8 Co3 S9 92.9(2) . .
N7 Co3 S9 174.2(3) . .
N9 Co3 S9 84.8(3) . .
S8 Co3 S9 94.02(11) . .
N8 Co3 S7 173.3(2) . .
N7 Co3 S7 85.0(2) . .
N9 Co3 S7 89.7(3) . .
S8 Co3 S7 94.16(11) . .
S9 Co3 S7 93.77(10) . .
C31 S7 Co3 100.7(3) . .
C31 S7 Au4 107.9(3) . .
Co3 S7 Au4 112.90(13) . .
C35 C31 C34 108.8(11) . .
C35 C31 C32 112.1(10) . .
C34 C31 C32 115.5(9) . .
C35 C31 S7 104.9(9) . .
C34 C31 S7 112.5(8) . .
C32 C31 S7 102.4(6) . .
N7 C32 C33 110.4(8) . .
N7 C32 C31 108.9(9) . .
C33 C32 C31 111.8(8) . .
C32 N7 Co3 111.7(6) . .
O14 C33 O13 123.8(10) . .
O14 C33 C32 117.7(10) . .
O13 C33 C32 118.4(9) . .
C36 S8 Co3 101.8(4) . .
C36 S8 Au5 107.2(4) . 7_565
Co3 S8 Au5 112.90(11) . 7_565
C40 C36 C37 111.4(10) . .
C40 C36 C39 110.3(11) . .
C37 C36 C39 111.9(9) . .
C40 C36 S8 110.6(8) . .
C37 C36 S8 103.7(8) . .
C39 C36 S8 108.7(7) . .
C36 C37 C38 114.3(11) . .
C36 C37 N8 107.8(8) . .
C38 C37 N8 107.1(11) . .
C37 N8 Co3 114.5(6) . .
O15 C38 O16 125.3(14) . .
O15 C38 C37 121.6(14) . .
O16 C38 C37 113.0(15) . .
C41 S9 Co3 101.0(4) . .
C41 S9 Au5 107.6(4) . .
Co3 S9 Au5 112.82(11) . .
C44 C41 C42 110.4(12) . .
C44 C41 C45 113.1(12) . .
C42 C41 C45 109.5(11) . .
C44 C41 S9 110.8(9) . .
C42 C41 S9 107.0(9) . .
C45 C41 S9 105.8(10) . .
C43 C42 N9 112.8(12) . .
C43 C42 C41 117.0(12) . .
N9 C42 C41 106.8(10) . .
C42 N9 Co3 114.3(8) . .
O18 C43 O17 123.7(17) . .
O18 C43 C42 120.1(18) . .
O17 C43 C42 116.1(15) . .
O19 Zn1 O19 113.2(8) . 6
O19 Zn1 O3 102.5(5) . 6
O19 Zn1 O3 118.8(5) 6 6
O19 Zn1 O3 118.8(5) . .
O19 Zn1 O3 102.5(5) 6 .
O3 Zn1 O3 101.4(4) 6 .
O20 C46 O19 117.5(18) . .
O20 C46 C47 116.4(17) . .
O19 C46 C47 125.3(18) . .
C46 O19 Zn1 116.0(11) . .
O26 Na1 O21 93.2(4) . .
O26 Na1 O24 86.3(4) . .
O21 Na1 O24 177.7(4) . .
O26 Na1 O22 172.8(5) . .
O21 Na1 O22 91.5(3) . .
O24 Na1 O22 89.1(3) . .
O26 Na1 O23 85.5(4) . .
O21 Na1 O23 90.2(3) . .
O24 Na1 O23 92.0(4) . .
O22 Na1 O23 89.0(3) . .
O26 Na1 O25 93.2(4) . .
O21 Na1 O25 81.0(3) . .
O24 Na1 O25 96.8(3) . .
O22 Na1 O25 92.9(3) . .
O23 Na1 O25 171.0(4) . .
O26 Na1 Na1 94.2(4) . 6
O21 Na1 Na1 38.5(2) . 6
O24 Na1 Na1 139.3(3) . 6
O22 Na1 Na1 92.9(3) . 6
O23 Na1 Na1 128.6(2) . 6
O25 Na1 Na1 42.6(2) . 6
Na1 O21 Na1 103.1(4) 6 .
Na1 O25 Na1 94.9(4) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.296(2) .
Au1 S6 2.300(2) .
Au1 Au3 2.9722(5) .
Au1 Au2 3.0410(5) .
Au2 S4 2.288(2) .
Au2 S3 2.295(2) .
Au2 Au3 2.9831(5) .
Au3 S5 2.302(2) .
Au3 S2 2.302(2) .
Co1 N3 1.996(9) .
Co1 N2 2.025(7) .
Co1 N1 2.036(7) .
Co1 S2 2.246(3) .
Co1 S1 2.254(3) .
Co1 S3 2.261(2) .
Co2 N6 1.993(9) .
Co2 N5 2.000(8) .
Co2 N4 2.012(7) .
Co2 S5 2.258(3) .
Co2 S6 2.267(2) .
Co2 S4 2.278(3) .
S1 C1 1.873(10) .
C1 C5 1.449(16) .
C1 C4 1.504(15) .
C1 C2 1.562(13) .
C2 N1 1.459(12) .
C2 C3 1.577(14) .
C3 O1 1.176(13) .
C3 O2 1.272(13) .
S2 C6 1.854(10) .
C6 C10 1.521(15) .
C6 C9 1.522(14) .
C6 C7 1.560(12) .
C7 N2 1.469(12) .
C7 C8 1.477(14) .
C8 O4 1.280(13) .
C8 O3 1.281(12) .
O3 Zn1 1.974(7) .
S3 C11 1.853(10) .
C11 C12 1.539(14) .
C11 C15 1.540(17) .
C11 C14 1.540(15) .
C12 N3 1.465(13) .
C12 C13 1.547(17) .
C13 O6 1.215(17) .
C13 O5 1.291(19) .
S4 C16 1.875(8) .
C16 C19 1.486(15) .
C16 C20 1.550(17) .
C16 C17 1.579(12) .
C17 N4 1.471(11) .
C17 C18 1.550(13) .
C18 O7 1.239(12) .
C18 O8 1.282(13) .
S5 C21 1.832(11) .
C21 C24 1.543(15) .
C21 C22 1.551(14) .
C21 C25 1.556(18) .
C22 N5 1.505(14) .
C22 C23 1.570(15) .
C23 O10 1.163(18) .
C23 O9 1.276(18) .
S6 C26 1.871(15) .
C26 C30 1.37(2) .
C26 C29 1.53(2) .
C26 C27 1.611(17) .
C27 N6 1.509(16) .
C27 C28 1.562(14) .
C28 O12 1.22(3) .
C28 O11 1.28(3) .
Au4 S7 2.282(3) .
Au4 S7 2.282(3) 7_565
Au4 Au5 2.9939(5) .
Au4 Au5 2.9941(5) 7_565
Au5 S9 2.297(2) .
Au5 S8 2.301(2) 7_565
Au5 Au5 2.9924(9) 7_565
Co3 N8 2.007(8) .
Co3 N7 2.017(8) .
Co3 N9 2.031(10) .
Co3 S8 2.259(4) .
Co3 S9 2.268(2) .
Co3 S7 2.274(3) .
S7 C31 1.872(10) .
C31 C35 1.46(2) .
C31 C34 1.466(16) .
C31 C32 1.524(14) .
C32 N7 1.497(14) .
C32 C33 1.522(14) .
C33 O14 1.255(13) .
C33 O13 1.315(14) .
S8 C36 1.863(11) .
S8 Au5 2.301(2) 7_565
C36 C40 1.457(19) .
C36 C37 1.507(16) .
C36 C39 1.532(15) .
C37 C38 1.521(19) .
C37 N8 1.534(16) .
C38 O15 1.32(2) .
C38 O16 1.33(2) .
S9 C41 1.845(14) .
C41 C44 1.54(2) .
C41 C42 1.534(18) .
C41 C45 1.574(19) .
C42 C43 1.48(2) .
C42 N9 1.518(15) .
C43 O18 1.25(2) .
C43 O17 1.26(2) .
Zn1 O19 1.961(14) .
Zn1 O19 1.961(14) 6
Zn1 O3 1.974(7) 6
C46 O20 1.180(16) .
C46 O19 1.362(17) .
C46 C47 1.544(14) .
Na1 O26 2.293(13) .
Na1 O21 2.422(8) .
Na1 O24 2.454(11) .
Na1 O22 2.463(10) .
Na1 O23 2.523(11) .
Na1 O25 2.575(10) .
Na1 Na1 3.793(10) 6
O21 Na1 2.422(8) 6
O25 Na1 2.575(9) 6
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 -0.074 -0.005 0.001 29406 7687 ' '
2 0.000 0.275 0.333 25 8 ' '
3 0.000 0.725 0.833 25 8 ' '
4 0.275 0.000 0.000 25 8 ' '
5 0.275 0.275 0.167 25 8 ' '
6 0.725 0.725 0.667 25 8 ' '
7 0.725 1.000 0.500 25 8 ' '
