#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:19 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707541.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_7707541
loop_
_publ_author_name
'Yadav, Ravi'
'Dahlen, Milena'
'Singh, Akhil K.'
'Sun, Xiaofei'
'Gamer, Michael T.'
'Roesky, Peter W.'
_publ_section_title
;
 Nonanuclear zinc-gold [Zn₃Au₆] heterobimetallic
 complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8558
_journal_page_last               8566
_journal_paper_doi               10.1039/d1dt01396c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C110 H100 Au6 Cl6 N4 O12 P6 Zn3'
_chemical_formula_sum            'C110 H100 Au6 Cl6 N4 O12 P6 Zn3'
_chemical_formula_weight         3446.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                106.060(2)
_cell_angle_beta                 104.914(2)
_cell_angle_gamma                104.036(2)
_cell_formula_units_Z            1
_cell_length_a                   13.2692(3)
_cell_length_b                   16.5355(3)
_cell_length_c                   16.8719(3)
_cell_measurement_reflns_used    67500
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.34
_cell_measurement_theta_min      2.88
_cell_volume                     3235.46(14)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
 2289 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34599
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         63.999
_diffrn_reflns_theta_min         2.881
_exptl_absorpt_coefficient_mu    10.453
_exptl_absorpt_correction_T_max  0.0671
_exptl_absorpt_correction_T_min  0.0111
_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.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.923
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         15365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0399
_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)+(0.0875P)²+0.4507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13813
_reflns_number_total             15365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01396c2.cif
_cod_data_source_block           ry405a
_cod_depositor_comments
'Adding full bibliography for 7707538--7707541.cif.'
_cod_original_cell_volume        3235.46(12)
_cod_database_code               7707541
_shelx_shelxl_version_number     2018/3
_audit_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter
;

;
_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   0.744
_shelx_estimated_absorpt_t_min   0.528
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C27(H27A,H27B), C28(H28A,H28B), C42(H42A,
 H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 143 electrons were 
found in a volume of 736 A^3 in 1 void per unit cell. 
This is consistent with the presence of 4 disordered 
molecules of THF per unit cell which account for 160 
electrons per unit cell.
;
_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'
'-x, -y, -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
Au1 Au 0.69077(2) 0.97486(2) 0.45343(2) 0.04778(6) Uani 1 1 d . . . . .
Au2 Au 0.21880(2) 0.23972(2) 0.11078(2) 0.05122(6) Uani 1 1 d . . . . .
Au3 Au 0.84180(2) 0.57101(2) 0.85286(2) 0.05277(6) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.500000 0.500000 0.04232(15) Uani 1 2 d S T P . .
Zn2 Zn 0.32507(4) 0.58171(4) 0.54030(4) 0.04370(11) Uani 1 1 d . . . . .
Cl1 Cl 0.64733(10) 1.09871(8) 0.44690(9) 0.0671(3) Uani 1 1 d . . . . .
Cl2 Cl 0.31019(13) 0.29423(9) 0.02880(9) 0.0779(4) Uani 1 1 d . . . . .
Cl3 Cl 1.00306(9) 0.66416(9) 0.85620(10) 0.0742(3) Uani 1 1 d . . . . .
P1 P 0.74392(7) 0.85732(6) 0.45629(6) 0.04348(18) Uani 1 1 d . . . . .
P2 P 0.14238(8) 0.17529(6) 0.19128(6) 0.04502(18) Uani 1 1 d . . . . .
P3 P 0.68887(8) 0.47000(7) 0.84498(6) 0.04741(19) Uani 1 1 d . . . . .
O1 O 0.5410(2) 0.61986(17) 0.48831(19) 0.0465(5) Uani 1 1 d . . . . .
O2 O 0.4135(2) 0.68071(18) 0.51439(19) 0.0480(5) Uani 1 1 d . . . . .
O3 O 0.4573(2) 0.55867(19) 0.61376(18) 0.0485(5) Uani 1 1 d . . . . .
O4 O 0.3755(3) 0.5219(3) 0.7032(3) 0.0652(8) Uani 1 1 d . . . . .
O5 O 0.3266(2) 0.47752(17) 0.44095(18) 0.0456(5) Uani 1 1 d . . . . .
O6 O 0.1964(3) 0.3812(2) 0.4625(2) 0.0560(6) Uani 1 1 d . . . . .
N1 N 0.1599(3) 0.5697(2) 0.4701(3) 0.0508(7) Uani 1 1 d . . . . .
N2 N 0.2812(3) 0.6598(2) 0.6387(3) 0.0543(8) Uani 1 1 d . . . . .
C1 C 0.1025(4) 0.5214(3) 0.3854(3) 0.0598(10) Uani 1 1 d . . . . .
H1 H 0.137029 0.489899 0.351098 0.072 Uiso 1 1 calc R . . . .
C2 C -0.0059(4) 0.5152(4) 0.3453(4) 0.0702(13) Uani 1 1 d . . . . .
H2 H -0.044314 0.480778 0.284531 0.084 Uiso 1 1 calc R . . . .
C3 C -0.0566(4) 0.5596(4) 0.3950(5) 0.0793(16) Uani 1 1 d . . . . .
H3 H -0.131238 0.555255 0.369105 0.095 Uiso 1 1 calc R . . . .
C4 C 0.0014(4) 0.6103(4) 0.4824(5) 0.0731(15) Uani 1 1 d . . . . .
H4 H -0.032347 0.642105 0.517279 0.088 Uiso 1 1 calc R . . . .
C5 C 0.1110(4) 0.6147(3) 0.5196(3) 0.0562(10) Uani 1 1 d . . . . .
C6 C 0.1799(4) 0.6656(3) 0.6130(4) 0.0591(10) Uani 1 1 d . . . . .
C7 C 0.1413(6) 0.7159(4) 0.6722(5) 0.0803(16) Uani 1 1 d . . . . .
H7 H 0.068861 0.718947 0.653844 0.096 Uiso 1 1 calc R . . . .
C8 C 0.2130(7) 0.7612(5) 0.7588(5) 0.095(2) Uani 1 1 d . . . . .
H8 H 0.189710 0.796324 0.800609 0.114 Uiso 1 1 calc R . . . .
C9 C 0.3153(7) 0.7555(4) 0.7839(4) 0.0847(17) Uani 1 1 d . . . . .
H9 H 0.364354 0.786528 0.843056 0.102 Uiso 1 1 calc R . . . .
C10 C 0.3481(5) 0.7037(3) 0.7220(3) 0.0659(11) Uani 1 1 d . . . . .
H10 H 0.420028 0.699452 0.739664 0.079 Uiso 1 1 calc R . . . .
C11 C 0.4976(3) 0.6806(2) 0.4941(2) 0.0417(6) Uani 1 1 d . . . . .
C12 C 0.5526(3) 0.7588(2) 0.4717(3) 0.0446(7) Uani 1 1 d . . . . .
H12A H 0.528245 0.809632 0.495102 0.053 Uiso 1 1 calc R . . . .
H12B H 0.528542 0.741426 0.406924 0.053 Uiso 1 1 calc R . . . .
C13 C 0.6784(3) 0.7886(3) 0.5094(3) 0.0455(7) Uani 1 1 d . . . . .
H13A H 0.701594 0.735248 0.501664 0.055 Uiso 1 1 calc R . . . .
H13B H 0.703938 0.823230 0.573249 0.055 Uiso 1 1 calc R . . . .
C14 C 0.8911(3) 0.8917(3) 0.5186(3) 0.0467(7) Uani 1 1 d . . . . .
C15 C 0.9401(3) 0.9754(3) 0.5863(3) 0.0533(8) Uani 1 1 d . . . . .
H15 H 0.898554 1.014265 0.595983 0.064 Uiso 1 1 calc R . . . .
C16 C 1.0496(4) 1.0012(3) 0.6393(3) 0.0603(10) Uani 1 1 d . . . . .
H16 H 1.082624 1.057369 0.686547 0.072 Uiso 1 1 calc R . . . .
C17 C 1.1119(4) 0.9461(3) 0.6243(3) 0.0597(10) Uani 1 1 d . . . . .
H17 H 1.187149 0.964741 0.660986 0.072 Uiso 1 1 calc R . . . .
C18 C 1.0651(4) 0.8646(3) 0.5564(4) 0.0634(11) Uani 1 1 d . . . . .
H18 H 1.108364 0.827471 0.545720 0.076 Uiso 1 1 calc R . . . .
C19 C 0.9544(4) 0.8364(3) 0.5033(3) 0.0589(10) Uani 1 1 d . . . . .
H19 H 0.921800 0.779718 0.456794 0.071 Uiso 1 1 calc R . . . .
C20 C 0.7216(3) 0.7818(3) 0.3467(3) 0.0482(8) Uani 1 1 d . . . . .
C21 C 0.7050(3) 0.8128(3) 0.2780(3) 0.0514(8) Uani 1 1 d . . . . .
H21 H 0.699343 0.870634 0.287482 0.062 Uiso 1 1 calc R . . . .
C22 C 0.6966(4) 0.7599(3) 0.1953(3) 0.0585(9) Uani 1 1 d . . . . .
H22 H 0.684704 0.781474 0.148175 0.070 Uiso 1 1 calc R . . . .
C23 C 0.7055(4) 0.6763(3) 0.1813(3) 0.0561(9) Uani 1 1 d . . . . .
H23 H 0.702630 0.641119 0.125155 0.067 Uiso 1 1 calc R . . . .
C24 C 0.7184(4) 0.6435(3) 0.2489(3) 0.0560(9) Uani 1 1 d . . . . .
H24 H 0.722896 0.585271 0.238824 0.067 Uiso 1 1 calc R . . . .
C25 C 0.7250(3) 0.6955(3) 0.3312(3) 0.0513(8) Uani 1 1 d . . . . .
H25 H 0.731812 0.672309 0.377182 0.062 Uiso 1 1 calc R . . . .
C26 C 0.2546(3) 0.3991(2) 0.4199(3) 0.0448(7) Uani 1 1 d . . . . .
C27 C 0.2466(3) 0.3321(3) 0.3362(3) 0.0489(8) Uani 1 1 d . . . . .
H27A H 0.309651 0.309852 0.348775 0.059 Uiso 1 1 calc R . . . .
H27B H 0.254859 0.362839 0.294413 0.059 Uiso 1 1 calc R . . . .
C28 C 0.1398(3) 0.2520(2) 0.2916(2) 0.0461(7) Uani 1 1 d . . . . .
H28A H 0.075965 0.272890 0.276884 0.055 Uiso 1 1 calc R . . . .
H28B H 0.130400 0.220202 0.332443 0.055 Uiso 1 1 calc R . . . .
C29 C 0.2272(3) 0.1147(3) 0.2340(2) 0.0472(7) Uani 1 1 d . . . . .
C30 C 0.3430(3) 0.1559(3) 0.2632(3) 0.0511(8) Uani 1 1 d . . . . .
H30 H 0.373418 0.209265 0.254038 0.061 Uiso 1 1 calc R . . . .
C31 C 0.4125(4) 0.1187(3) 0.3053(3) 0.0558(9) Uani 1 1 d . . . . .
H31 H 0.490419 0.147849 0.326652 0.067 Uiso 1 1 calc R . . . .
C32 C 0.3690(4) 0.0390(3) 0.3166(3) 0.0601(10) Uani 1 1 d . . . . .
H32 H 0.417043 0.013472 0.345197 0.072 Uiso 1 1 calc R . . . .
C33 C 0.2558(4) -0.0026(3) 0.2861(3) 0.0615(10) Uani 1 1 d . . . . .
H33 H 0.226080 -0.057373 0.293338 0.074 Uiso 1 1 calc R . . . .
C34 C 0.1846(4) 0.0347(3) 0.2448(3) 0.0536(8) Uani 1 1 d . . . . .
H34 H 0.106674 0.005353 0.224092 0.064 Uiso 1 1 calc R . . . .
C35 C 0.0010(3) 0.0997(3) 0.1339(3) 0.0497(8) Uani 1 1 d . . . . .
C36 C -0.0606(4) 0.0617(3) 0.1778(3) 0.0622(10) Uani 1 1 d . . . . .
H36 H -0.028246 0.075760 0.239224 0.075 Uiso 1 1 calc R . . . .
C37 C -0.1689(4) 0.0036(4) 0.1331(4) 0.0698(12) Uani 1 1 d . . . . .
H37 H -0.210888 -0.021379 0.163682 0.084 Uiso 1 1 calc R . . . .
C38 C -0.2148(4) -0.0174(4) 0.0434(4) 0.0744(14) Uani 1 1 d . . . . .
H38 H -0.287311 -0.059630 0.011486 0.089 Uiso 1 1 calc R . . . .
C39 C -0.1558(4) 0.0228(4) 0.0005(3) 0.0739(14) Uani 1 1 d . . . . .
H39 H -0.189855 0.010909 -0.060320 0.089 Uiso 1 1 calc R . . . .
C40 C -0.0474(4) 0.0805(4) 0.0443(3) 0.0609(10) Uani 1 1 d . . . . .
H40 H -0.006645 0.106460 0.013513 0.073 Uiso 1 1 calc R . . . .
C41 C 0.4526(3) 0.5298(3) 0.6773(3) 0.0477(7) Uani 1 1 d . . . . .
C42 C 0.5545(4) 0.5094(4) 0.7189(3) 0.0627(11) Uani 1 1 d . . . . .
H42A H 0.558823 0.457844 0.674674 0.075 Uiso 1 1 calc R . . . .
H42B H 0.620781 0.561418 0.733123 0.075 Uiso 1 1 calc R . . . .
C43 C 0.5594(3) 0.4889(3) 0.8000(3) 0.0501(8) Uani 1 1 d . . . . .
H43A H 0.495958 0.434857 0.786167 0.060 Uiso 1 1 calc R . . . .
H43B H 0.553642 0.539271 0.844559 0.060 Uiso 1 1 calc R . . . .
C44 C 0.6920(4) 0.4578(3) 0.9488(3) 0.0537(9) Uani 1 1 d . . . . .
C45 C 0.5974(4) 0.4378(3) 0.9705(3) 0.0608(10) Uani 1 1 d . . . . .
H45 H 0.528961 0.435364 0.932829 0.073 Uiso 1 1 calc R . . . .
C46 C 0.6032(5) 0.4213(4) 1.0472(4) 0.0691(12) Uani 1 1 d . . . . .
H46 H 0.538451 0.408154 1.062228 0.083 Uiso 1 1 calc R . . . .
C47 C 0.7019(6) 0.4237(4) 1.1023(3) 0.0761(15) Uani 1 1 d . . . . .
H47 H 0.704769 0.411222 1.154319 0.091 Uiso 1 1 calc R . . . .
C48 C 0.7967(6) 0.4446(5) 1.0809(4) 0.0817(16) Uani 1 1 d . . . . .
H48 H 0.864935 0.446719 1.118657 0.098 Uiso 1 1 calc R . . . .
C49 C 0.7924(4) 0.4623(4) 1.0058(3) 0.0687(12) Uani 1 1 d . . . . .
H49 H 0.857965 0.477693 0.992214 0.082 Uiso 1 1 calc R . . . .
C50 C 0.6704(3) 0.3583(3) 0.7740(3) 0.0513(8) Uani 1 1 d . . . . .
C51 C 0.7233(4) 0.3476(3) 0.7132(3) 0.0584(9) Uani 1 1 d . . . . .
H51 H 0.770254 0.398421 0.708897 0.070 Uiso 1 1 calc R . . . .
C52 C 0.7072(4) 0.2609(3) 0.6575(3) 0.0625(10) Uani 1 1 d . . . . .
H52 H 0.743069 0.253334 0.615347 0.075 Uiso 1 1 calc R . . . .
C53 C 0.6403(4) 0.1879(3) 0.6640(3) 0.0641(11) Uani 1 1 d . . . . .
H53 H 0.630311 0.129711 0.626447 0.077 Uiso 1 1 calc R . . . .
C54 C 0.5873(5) 0.1976(3) 0.7240(3) 0.0679(12) Uani 1 1 d . . . . .
H54 H 0.541951 0.146113 0.728439 0.082 Uiso 1 1 calc R . . . .
C55 C 0.5996(4) 0.2827(3) 0.7786(3) 0.0633(11) Uani 1 1 d . . . . .
H55 H 0.560436 0.289378 0.818492 0.076 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -5.1040 5.8603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 0 0.2812
6 8 -2 0.1367
-5 1 -8 0.1242
-4 0 8 0.1149
8 -1 -6 0.1566
1 -8 5 0.2331
4 0 -8 0.1376
-2 -8 -8 0.1815
-8 0 6 0.1398
4 -3 8 0.1971
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
P1 Au1 Cl1 175.61(4) . . ?
Cl2 Au2 Au3 83.85(4) . 2_666 ?
P2 Au2 Au3 102.95(3) . 2_666 ?
P2 Au2 Cl2 172.80(5) . . ?
Cl3 Au3 Au2 81.20(3) . 2_666 ?
P3 Au3 Au2 103.64(3) . 2_666 ?
P3 Au3 Cl3 175.05(5) . . ?
Zn2 Zn1 Zn2 180.0 2_666 . ?
O1 Zn1 Zn2 106.04(7) . 2_666 ?
O1 Zn1 Zn2 106.03(7) 2_666 . ?
O1 Zn1 Zn2 73.96(7) 2_666 2_666 ?
O1 Zn1 Zn2 73.96(7) . . ?
O1 Zn1 O1 180.00(15) 2_666 . ?
O1 Zn1 O3 88.91(11) 2_666 2_666 ?
O1 Zn1 O3 91.09(11) 2_666 . ?
O1 Zn1 O3 88.91(11) . . ?
O1 Zn1 O3 91.09(11) . 2_666 ?
O1 Zn1 O5 91.18(10) 2_666 2_666 ?
O1 Zn1 O5 88.81(10) 2_666 . ?
O1 Zn1 O5 91.18(10) . . ?
O1 Zn1 O5 88.82(10) . 2_666 ?
O3 Zn1 Zn2 41.75(7) 2_666 2_666 ?
O3 Zn1 Zn2 138.25(7) . 2_666 ?
O3 Zn1 Zn2 41.75(7) . . ?
O3 Zn1 Zn2 138.25(7) 2_666 . ?
O3 Zn1 O3 180.0 . 2_666 ?
O5 Zn1 Zn2 138.38(7) . 2_666 ?
O5 Zn1 Zn2 41.62(7) 2_666 2_666 ?
O5 Zn1 Zn2 41.62(7) . . ?
O5 Zn1 Zn2 138.38(7) 2_666 . ?
O5 Zn1 O3 102.03(10) . 2_666 ?
O5 Zn1 O3 77.97(10) 2_666 2_666 ?
O5 Zn1 O3 77.97(10) . . ?
O5 Zn1 O3 102.03(10) 2_666 . ?
O5 Zn1 O5 180.00(6) . 2_666 ?
O2 Zn2 Zn1 81.74(8) . . ?
O2 Zn2 O3 96.70(11) . . ?
O2 Zn2 O5 97.32(11) . . ?
O2 Zn2 N1 101.21(12) . . ?
O2 Zn2 N2 98.14(12) . . ?
O3 Zn2 Zn1 44.84(7) . . ?
O3 Zn2 N1 162.00(12) . . ?
O3 Zn2 N2 101.87(13) . . ?
O5 Zn2 Zn1 44.07(7) . . ?
O5 Zn2 O3 82.99(11) . . ?
O5 Zn2 N1 92.98(13) . . ?
O5 Zn2 N2 163.11(13) . . ?
N1 Zn2 Zn1 136.46(10) . . ?
N2 Zn2 Zn1 145.82(11) . . ?
N2 Zn2 N1 77.38(15) . . ?
C13 P1 Au1 115.71(13) . . ?
C14 P1 Au1 111.49(13) . . ?
C14 P1 C13 103.43(17) . . ?
C14 P1 C20 106.37(18) . . ?
C20 P1 Au1 112.58(14) . . ?
C20 P1 C13 106.46(18) . . ?
C28 P2 Au2 115.56(13) . . ?
C29 P2 Au2 109.10(13) . . ?
C29 P2 C28 102.35(17) . . ?
C35 P2 Au2 115.05(14) . . ?
C35 P2 C28 105.09(18) . . ?
C35 P2 C29 108.81(18) . . ?
C43 P3 Au3 114.97(14) . . ?
C44 P3 Au3 114.09(16) . . ?
C44 P3 C43 106.93(19) . . ?
C44 P3 C50 103.7(2) . . ?
C50 P3 Au3 111.24(14) . . ?
C50 P3 C43 104.97(19) . . ?
C11 O1 Zn1 133.9(2) . . ?
C11 O2 Zn2 124.2(2) . . ?
Zn2 O3 Zn1 93.41(11) . . ?
C41 O3 Zn1 127.8(2) . . ?
C41 O3 Zn2 121.9(2) . . ?
Zn2 O5 Zn1 94.30(10) . . ?
C26 O5 Zn1 119.5(2) . . ?
C26 O5 Zn2 117.6(2) . . ?
C1 N1 Zn2 126.2(3) . . ?
C1 N1 C5 119.0(4) . . ?
C5 N1 Zn2 114.7(3) . . ?
C6 N2 Zn2 116.1(3) . . ?
C10 N2 Zn2 124.1(3) . . ?
C10 N2 C6 119.7(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.6(5) . . ?
N1 C5 C6 115.6(4) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C5 116.2(4) . . ?
N2 C6 C7 121.5(5) . . ?
C7 C6 C5 122.3(5) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(6) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(7) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.7(6) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
O1 C11 C12 115.9(3) . . ?
O2 C11 O1 126.1(3) . . ?
O2 C11 C12 117.9(3) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.2(3) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
P1 C13 H13A 109.2 . . ?
P1 C13 H13B 109.2 . . ?
C12 C13 P1 112.0(2) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 P1 117.6(3) . . ?
C15 C14 C19 119.7(4) . . ?
C19 C14 P1 122.6(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P1 118.7(3) . . ?
C21 C20 C25 119.3(4) . . ?
C25 C20 P1 121.9(3) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
O5 C26 C27 113.6(3) . . ?
O6 C26 O5 124.1(3) . . ?
O6 C26 C27 122.3(3) . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
C26 C27 C28 115.6(3) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
C27 C28 P2 110.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 P2 117.0(3) . . ?
C34 C29 P2 123.9(3) . . ?
C34 C29 C30 118.9(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.1(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P2 121.4(3) . . ?
C40 C35 P2 119.3(3) . . ?
C40 C35 C36 119.4(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(5) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.2(5) . . ?
C39 C40 H40 120.4 . . ?
O3 C41 C42 114.3(3) . . ?
O4 C41 O3 123.3(4) . . ?
O4 C41 C42 122.3(4) . . ?
C41 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 C41 115.9(4) . . ?
C43 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
P3 C43 H43A 109.4 . . ?
P3 C43 H43B 109.4 . . ?
C42 C43 P3 111.0(3) . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 P3 122.3(3) . . ?
C45 C44 C49 119.3(4) . . ?
C49 C44 P3 118.2(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(5) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C51 C50 P3 120.0(3) . . ?
C51 C50 C55 119.6(4) . . ?
C55 C50 P3 120.3(3) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(5) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 120.3 . . ?
C54 C55 C50 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
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 Cl1 2.2810(11) . ?
Au1 P1 2.2308(9) . ?
Au2 Au3 3.3512(3) 2_666 ?
Au2 Cl2 2.2845(11) . ?
Au2 P2 2.2346(9) . ?
Au3 Cl3 2.2903(12) . ?
Au3 P3 2.2404(10) . ?
Zn1 Zn2 3.0823(5) 2_666 ?
Zn1 Zn2 3.0824(5) . ?
Zn1 O1 2.003(3) 2_666 ?
Zn1 O1 2.003(3) . ?
Zn1 O3 2.177(3) . ?
Zn1 O3 2.177(3) 2_666 ?
Zn1 O5 2.150(2) . ?
Zn1 O5 2.150(2) 2_666 ?
Zn2 O2 1.994(3) . ?
Zn2 O3 2.056(3) . ?
Zn2 O5 2.053(3) . ?
Zn2 N1 2.137(3) . ?
Zn2 N2 2.108(4) . ?
P1 C13 1.826(4) . ?
P1 C14 1.821(4) . ?
P1 C20 1.824(4) . ?
P2 C28 1.826(4) . ?
P2 C29 1.821(4) . ?
P2 C35 1.810(4) . ?
P3 C43 1.828(4) . ?
P3 C44 1.809(4) . ?
P3 C50 1.820(4) . ?
O1 C11 1.268(4) . ?
O2 C11 1.249(4) . ?
O3 C41 1.298(5) . ?
O4 C41 1.206(5) . ?
O5 C26 1.300(5) . ?
O6 C26 1.222(5) . ?
N1 C1 1.332(6) . ?
N1 C5 1.357(5) . ?
N2 C6 1.337(6) . ?
N2 C10 1.331(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C5 C6 1.477(8) . ?
C6 C7 1.400(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.349(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.518(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.397(6) . ?
C14 C19 1.400(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 C25 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.495(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.409(6) . ?
C29 C34 1.389(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(6) . ?
C35 C40 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.515(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.489(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.387(6) . ?
C44 C49 1.398(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(6) . ?
C50 C55 1.405(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.409(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(7) . ?
C55 H55 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C12 53.0(3) . . . . ?
Au1 P1 C14 C15 28.6(3) . . . . ?
Au1 P1 C14 C19 -154.1(3) . . . . ?
Au1 P1 C20 C21 17.3(3) . . . . ?
Au1 P1 C20 C25 -165.2(3) . . . . ?
Au2 P2 C28 C27 -39.1(3) . . . . ?
Au2 P2 C29 C30 39.9(3) . . . . ?
Au2 P2 C29 C34 -144.9(3) . . . . ?
Au2 P2 C35 C36 -173.5(3) . . . . ?
Au2 P2 C35 C40 5.4(4) . . . . ?
Au3 P3 C43 C42 46.2(4) . . . . ?
Au3 P3 C44 C45 146.9(4) . . . . ?
Au3 P3 C44 C49 -37.9(4) . . . . ?
Au3 P3 C50 C51 -19.9(4) . . . . ?
Au3 P3 C50 C55 162.2(3) . . . . ?
Zn1 O1 C11 O2 3.8(6) . . . . ?
Zn1 O1 C11 C12 -174.5(3) . . . . ?
Zn1 O3 C41 O4 -131.7(4) . . . . ?
Zn1 O3 C41 C42 50.3(5) . . . . ?
Zn1 O5 C26 O6 103.1(4) . . . . ?
Zn1 O5 C26 C27 -78.5(3) . . . . ?
Zn2 O2 C11 O1 -1.4(5) . . . . ?
Zn2 O2 C11 C12 176.9(2) . . . . ?
Zn2 O3 C41 O4 -6.8(6) . . . . ?
Zn2 O3 C41 C42 175.1(3) . . . . ?
Zn2 O5 C26 O6 -9.9(5) . . . . ?
Zn2 O5 C26 C27 168.4(2) . . . . ?
Zn2 N1 C1 C2 178.1(4) . . . . ?
Zn2 N1 C5 C4 -178.0(3) . . . . ?
Zn2 N1 C5 C6 0.9(4) . . . . ?
Zn2 N2 C6 C5 1.5(5) . . . . ?
Zn2 N2 C6 C7 -179.6(4) . . . . ?
Zn2 N2 C10 C9 178.9(4) . . . . ?
P1 C14 C15 C16 175.3(3) . . . . ?
P1 C14 C19 C18 -176.4(4) . . . . ?
P1 C20 C21 C22 174.8(3) . . . . ?
P1 C20 C25 C24 -173.6(3) . . . . ?
P2 C29 C30 C31 172.8(3) . . . . ?
P2 C29 C34 C33 -173.5(4) . . . . ?
P2 C35 C36 C37 -179.8(4) . . . . ?
P2 C35 C40 C39 -179.7(4) . . . . ?
P3 C44 C45 C46 174.2(4) . . . . ?
P3 C44 C49 C48 -173.5(5) . . . . ?
P3 C50 C51 C52 -179.0(4) . . . . ?
P3 C50 C55 C54 -179.5(4) . . . . ?
O1 C11 C12 C13 -41.8(5) . . . . ?
O2 C11 C12 C13 139.8(3) . . . . ?
O3 C41 C42 C43 171.5(4) . . . . ?
O4 C41 C42 C43 -6.6(7) . . . . ?
O5 C26 C27 C28 -159.2(3) . . . . ?
O6 C26 C27 C28 19.2(5) . . . . ?
N1 C1 C2 C3 -0.9(8) . . . . ?
N1 C5 C6 N2 -1.6(5) . . . . ?
N1 C5 C6 C7 179.5(4) . . . . ?
N2 C6 C7 C8 1.1(8) . . . . ?
C1 N1 C5 C4 0.2(6) . . . . ?
C1 N1 C5 C6 179.2(4) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 N1 0.2(7) . . . . ?
C3 C4 C5 C6 -178.7(4) . . . . ?
C4 C5 C6 N2 177.3(4) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C5 N1 C1 C2 0.1(7) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
C6 N2 C10 C9 0.3(7) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C8 C9 C10 N2 0.2(9) . . . . ?
C10 N2 C6 C5 -179.9(4) . . . . ?
C10 N2 C6 C7 -1.0(7) . . . . ?
C11 C12 C13 P1 162.5(3) . . . . ?
C13 P1 C14 C15 -96.4(3) . . . . ?
C13 P1 C14 C19 80.9(4) . . . . ?
C13 P1 C20 C21 145.1(3) . . . . ?
C13 P1 C20 C25 -37.4(4) . . . . ?
C14 P1 C13 C12 175.2(3) . . . . ?
C14 P1 C20 C21 -105.1(3) . . . . ?
C14 P1 C20 C25 72.4(4) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 C14 C19 C18 0.8(6) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C14 0.7(7) . . . . ?
C19 C14 C15 C16 -2.1(6) . . . . ?
C20 P1 C13 C12 -72.9(3) . . . . ?
C20 P1 C14 C15 151.7(3) . . . . ?
C20 P1 C14 C19 -31.1(4) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C20 C25 C24 3.8(6) . . . . ?
C21 C22 C23 C24 2.5(7) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C20 -1.8(6) . . . . ?
C25 C20 C21 C22 -2.7(6) . . . . ?
C26 C27 C28 P2 -179.3(3) . . . . ?
C28 P2 C29 C30 -83.0(3) . . . . ?
C28 P2 C29 C34 92.2(4) . . . . ?
C28 P2 C35 C36 -45.3(4) . . . . ?
C28 P2 C35 C40 133.6(4) . . . . ?
C29 P2 C28 C27 79.3(3) . . . . ?
C29 P2 C35 C36 63.7(4) . . . . ?
C29 P2 C35 C40 -117.4(4) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C30 C29 C34 C33 1.6(6) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C29 0.0(7) . . . . ?
C34 C29 C30 C31 -2.7(6) . . . . ?
C35 P2 C28 C27 -167.0(3) . . . . ?
C35 P2 C29 C30 166.1(3) . . . . ?
C35 P2 C29 C34 -18.6(4) . . . . ?
C35 C36 C37 C38 0.9(8) . . . . ?
C36 C35 C40 C39 -0.8(7) . . . . ?
C36 C37 C38 C39 -3.6(9) . . . . ?
C37 C38 C39 C40 4.1(9) . . . . ?
C38 C39 C40 C35 -1.9(9) . . . . ?
C40 C35 C36 C37 1.3(8) . . . . ?
C41 C42 C43 P3 -177.8(4) . . . . ?
C43 P3 C44 C45 18.6(5) . . . . ?
C43 P3 C44 C49 -166.2(4) . . . . ?
C43 P3 C50 C51 105.0(4) . . . . ?
C43 P3 C50 C55 -72.8(4) . . . . ?
C44 P3 C43 C42 174.0(4) . . . . ?
C44 P3 C50 C51 -142.9(4) . . . . ?
C44 P3 C50 C55 39.2(4) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C45 C44 C49 C48 1.9(8) . . . . ?
C45 C46 C47 C48 1.2(9) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C44 -1.2(10) . . . . ?
C49 C44 C45 C46 -0.9(8) . . . . ?
C50 P3 C43 C42 -76.4(4) . . . . ?
C50 P3 C44 C45 -92.0(4) . . . . ?
C50 P3 C44 C49 83.2(4) . . . . ?
C50 C51 C52 C53 -0.4(7) . . . . ?
C51 C50 C55 C54 2.6(7) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C55 1.1(8) . . . . ?
C53 C54 C55 C50 -2.6(8) . . . . ?
C55 C50 C51 C52 -1.1(7) . . . . ?
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 -0.952 -0.452 1.000 734.5 143.0 '4 C4H8O'
