Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'John Evans'
'Clare J. Crossland'
'Ivana Radosavljevic Evans'

_publ_contact_author_name        'John Evans'
_publ_contact_author_address     
;
Department of Chemistry
University of Durham
South Road
Durham
DH1 3LE
UNITED KINGDOM
;

_publ_contact_author_email       JOHN.EVANS@DURHAM.AC.UK

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Structural Chemistry of (PPh4)2M(WS4)2 Materials
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 665202'
_chemical_name_mineral           triclinic
_cell_length_a                   9.37308(20)
_cell_length_b                   12.49505(27)
_cell_length_c                   12.51894(26)
_cell_angle_alpha                65.8137(14)
_cell_angle_beta                 83.7511(14)
_cell_angle_gamma                69.5711(14)
_cell_volume                     1252.358(49)
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ni1 Ni 0 0 0 0 1 10.19(12)
W1 W 0 -0.09532(34) 0.26089(30) -0.12355(29) 1 10.19(12)
S1 S 0 -0.2267(17) 0.1422(14) -0.0568(12) 1 10.19(12)
S2 S 0 0.1349(15) 0.1297(12) -0.0848(11) 1 10.19(12)
S3 S 0 -0.1081(14) 0.3546(13) -0.0212(10) 1 10.19(12)
S4 S 0 -0.1366(16) 0.3747(13) -0.3086(11) 1 10.19(12)
P1 P 0 0.5781482 0.2442689 0.3394991 1 12.05(32)
C11 C 0 0.5258962 0.475662 0.1550186 1 12.05(32)
C12 C 0 0.5615078 0.5819636 0.08550252 1 12.05(32)
C13 C 0 0.7557203 0.3957675 0.2728328 1 12.05(32)
C14 C 0 0.7913319 0.5020691 0.2033167 1 12.05(32)
C15 C 0 0.6230024 0.3825639 0.2486838 1 12.05(32)
C16 C 0 0.6942257 0.5951671 0.1096516 1 12.05(32)
C21 C 0 0.4741246 0.1369029 0.2239614 1 12.05(32)
C22 C 0 0.3653535 0.127096 0.1646604 1 12.05(32)
C23 C 0 0.2891983 0.3184838 0.24216 1 12.05(32)
C24 C 0 0.1804272 0.3086768 0.182859 1 12.05(32)
C25 C 0 0.4360471 0.2325968 0.2627112 1 12.05(32)
C26 C 0 0.2185047 0.2129829 0.1441092 1 12.05(32)
C31 C 0 0.9071869 -0.09083622 0.5044038 1 12.05(32)
C32 C 0 0.7765187 0.0132192 0.4815168 1 12.05(32)
C33 C 0 0.9791479 -0.00364128 0.3049023 1 12.05(32)
C35 C 0 1.008502 -0.09926646 0.4160966 1 12.05(32)
C34 C 0 0.8484796 0.1004141 0.2820153 1 12.05(32)
C36 C 0 0.747165 0.1088444 0.3703226 1 12.05(32)
C41 C 0 0.3339508 0.2124368 0.6332736 1 12.05(32)
C42 C 0 0.3900837 0.2060937 0.5277972 1 12.05(32)
C43 C 0 0.5104073 0.3127334 0.6357128 1 12.05(32)
C44 C 0 0.5665401 0.3063903 0.5302365 1 12.05(32)
C45 C 0 0.3941126 0.2657567 0.6872314 1 12.05(32)
C46 C 0 0.5063783 0.2530704 0.4762787 1 12.05(32)
H11 H 0 0.4306066 0.466182 0.1376799 1 12.05(32)
H12 H 0 0.4917869 0.6488066 0.01825229 1 12.05(32)
H13 H 0 0.8254412 0.3289244 0.3400831 1 12.05(32)
H14 H 0 0.8866214 0.511549 0.2206554 1 12.05(32)
H16 H 0 0.7197943 0.6714901 0.05974003 1 12.05(32)
H21 H 0 0.5795599 0.07523731 0.2387168 1 12.05(32)
H22 H 0 0.3926926 0.0583891 0.1368386 1 12.05(32)
H23 H 0 0.2618592 0.3871907 0.2699819 1 12.05(32)
H24 H 0 0.0749919 0.3703425 0.1681036 1 12.05(32)
H26 H 0 0.1404086 0.2059417 0.1015319 1 12.05(32)
H31 H 0 0.9282624 -0.1594937 0.5842397 1 12.05(32)
H32 H 0 0.7037762 0.01927199 0.5449202 1 12.05(32)
H33 H 0 1.05189 -0.009694071 0.2414989 1 12.05(32)
H34 H 0 0.8274041 0.1690716 0.2021794 1 12.05(32)
H35 H 0 1.102319 -0.1739767 0.4325291 1 12.05(32)
H41 H 0 0.2504529 0.1787082 0.6702631 1 12.05(32)
H42 H 0 0.3468884 0.1678108 0.4890563 1 12.05(32)
H43 H 0 0.5536026 0.3510164 0.6744537 1 12.05(32)
H44 H 0 0.650038 0.3401189 0.4932469 1 12.05(32)
H45 H 0 0.35381 0.270311 0.7629619 1 12.05(32)

# Attachment '_PPh4_2Zn_WS4_.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 665203'
_chemical_name_mineral           '[Ph4P]2[Zn(WS4)2]'
_cell_length_a                   18.63971(44)
_cell_length_b                   15.36930(47)
_cell_length_c                   18.98220(53)
_cell_angle_alpha                90
_cell_angle_beta                 109.2386(16)
_cell_angle_gamma                90
_cell_volume                     5134.32(25)
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
W1 W 0 0.18299(30) 0.01952(40) -0.07841(37) 1 9.85(24)
W2 W 0 0.26120(30) 0.37612(46) 0.00789(34) 1 9.85(24)
Zn1 Zn 0 0.22139(67) 0.1941(11) -0.03117(78) 1 6.65(55)
S1 S 0 0.2858(14) 0.0785(23) -0.0465(15) 1 13.27(44)
S2 S 0 0.1678(12) -0.0298(22) -0.1896(16) 1 13.27(44)
S3 S 0 0.1793(14) -0.0875(24) -0.0127(15) 1 13.27(44)
S4 S 0 0.1060(14) 0.1271(23) -0.0649(13) 1 13.27(44)
S5 S 0 0.2531(15) 0.2770(21) 0.0834(19) 1 13.27(44)
S6 S 0 0.2392(15) 0.3202(23) -0.1004(18) 1 13.27(44)
S7 S 0 0.1906(14) 0.4589(22) 0.0178(16) 1 13.27(44)
S8 S 0 0.3823(13) 0.4297(20) 0.0544(16) 1 13.27(44)
P1 P 0 0.88505 0.32731 0.22656 1 8.96(42)
C11 C 0 0.760188 0.2442287 0.1270214 1 8.96(42)
C12 C 0 0.6863514 0.2409259 0.07726912 1 8.96(42)
C13 C 0 0.7447726 0.3967695 0.1470932 1 8.96(42)
C14 C 0 0.670936 0.3934667 0.09734091 1 8.96(42)
C15 C 0 0.7893986 0.3221504 0.1619334 1 8.96(42)
C16 C 0 0.6417254 0.315545 0.06242888 1 8.96(42)
C21 C 0 1.024699 0.3499274 0.2074016 1 8.96(42)
C22 C 0 1.075372 0.3460685 0.1677145 1 8.96(42)
C23 C 0 0.9263518 0.2901387 0.1018976 1 8.96(42)
C24 C 0 0.9770245 0.2862798 0.06221042 1 8.96(42)
C25 C 0 0.9501891 0.3219625 0.1744931 1 8.96(42)
C26 C 0 1.051535 0.3142446 0.09511889 1 8.96(42)
C31 C 0 0.904577 0.5065789 0.3899042 1 8.96(42)
C32 C 0 0.89392 0.4289704 0.3501795 1 8.96(42)
C33 C 0 0.9248969 0.5812692 0.2865958 1 8.96(42)
C35 C 0 0.9200654 0.5827283 0.3581123 1 8.96(42)
C34 C 0 0.9142399 0.5036607 0.2468711 1 8.96(42)
C36 C 0 0.8987515 0.4275113 0.2786629 1 8.96(42)
C41 C 0 0.9860155 0.1279002 0.3642888 1 8.96(42)
C42 C 0 0.9724843 0.1971264 0.3144892 1 8.96(42)
C43 C 0 0.8582997 0.1396529 0.367411 1 8.96(42)
C44 C 0 0.8447685 0.208879 0.3176114 1 8.96(42)
C45 C 0 0.9289232 0.09916349 0.3907497 1 8.96(42)
C46 C 0 0.9018608 0.2376157 0.2911505 1 8.96(42)
H11 H 0 0.7922289 0.1906533 0.1376765 1 8.96(42)
H12 H 0 0.6653786 0.1849792 0.05220278 1 8.96(42)
H13 H 0 0.7657454 0.4527161 0.1721595 1 8.96(42)
H14 H 0 0.6388952 0.4470421 0.08668583 1 8.96(42)
H16 H 0 0.5887118 0.3131737 0.02670746 1 8.96(42)
H21 H 0 1.041814 0.3727765 0.2595242 1 8.96(42)
H22 H 0 1.128869 0.3661469 0.1913423 1 8.96(42)
H23 H 0 0.8728547 0.2700603 0.07826974 1 8.96(42)
H24 H 0 0.9599096 0.2634307 0.01008783 1 8.96(42)
H26 H 0 1.087917 0.311474 0.0666241 1 8.96(42)
H31 H 0 0.901108 0.5076265 0.441252 1 8.96(42)
H32 H 0 0.8827995 0.3742962 0.3730056 1 8.96(42)
H33 H 0 0.9360174 0.6359434 0.2637697 1 8.96(42)
H34 H 0 0.9177088 0.5026131 0.1955232 1 8.96(42)
H35 H 0 0.9277169 0.6384501 0.3866341 1 8.96(42)
H41 H 0 1.036722 0.09882946 0.3810457 1 8.96(42)
H42 H 0 1.013476 0.2177589 0.2954907 1 8.96(42)
H43 H 0 0.8173083 0.1190203 0.3864095 1 8.96(42)
H44 H 0 0.7940619 0.2379498 0.3008545 1 8.96(42)
H45 H 0 0.9386384 0.04946013 0.4265051 1 8.96(42)
P2 P 0 0.53913 0.09191 0.2111 1 8.96(42)
C51 C 0 0.4767277 0.1986353 0.08790909 1 8.96(42)
C52 C 0 0.4622275 0.2234595 0.01409864 1 8.96(42)
C53 C 0 0.5486024 0.075798 0.06928246 1 8.96(42)
C54 C 0 0.5341023 0.1006222 -0.004527997 1 8.96(42)
C55 C 0 0.5199151 0.1248046 0.115501 1 8.96(42)
C56 C 0 0.4909148 0.174453 -0.03211991 1 8.96(42)
C61 C 0 0.6429221 0.1497719 0.3435951 1 8.96(42)
C62 C 0 0.6898788 0.2112299 0.3902645 1 8.96(42)
C63 C 0 0.6036151 0.2561075 0.24517 1 8.96(42)
C64 C 0 0.6505718 0.3175655 0.2918394 1 8.96(42)
C65 C 0 0.5997902 0.1722107 0.2710478 1 8.96(42)
C66 C 0 0.6937037 0.2951267 0.3643867 1 8.96(42)
C71 C 0 0.3837159 0.07792671 0.319445 1 8.96(42)
C72 C 0 0.4516792 0.08458811 0.3045196 1 8.96(42)
C73 C 0 0.3151932 0.06873976 0.1877516 1 8.96(42)
C75 C 0 0.3154729 0.07000253 0.261061 1 8.96(42)
C74 C 0 0.3831565 0.07540116 0.1728262 1 8.96(42)
C76 C 0 0.4513995 0.08332534 0.2312102 1 8.96(42)
C81 C 0 0.6968752 -0.0996166 0.241363 1 8.96(42)
C82 C 0 0.6606723 -0.01923727 0.229406 1 8.96(42)
C83 C 0 0.5825636 -0.1669226 0.2477899 1 8.96(42)
C84 C 0 0.5463607 -0.08654332 0.2358329 1 8.96(42)
C85 C 0 0.6578208 -0.1734593 0.250555 1 8.96(42)
C86 C 0 0.5854151 -0.01270063 0.226641 1 8.96(42)
H51 H 0 0.4561306 0.2338213 0.1210933 1 8.96(42)
H52 H 0 0.4312196 0.276469 -0.005711958 1 8.96(42)
H53 H 0 0.5796104 0.02278857 0.08909305 1 8.96(42)
H54 H 0 0.5546994 0.0654362 -0.03771225 1 8.96(42)
H56 H 0 0.4805039 0.1922764 -0.08511475 1 8.96(42)
H61 H 0 0.6401759 0.08953519 0.362175 1 8.96(42)
H62 H 0 0.7208469 0.1951191 0.4423524 1 8.96(42)
H63 H 0 0.572647 0.2722183 0.1930821 1 8.96(42)
H64 H 0 0.653318 0.3778022 0.2732595 1 8.96(42)
H66 H 0 0.7274179 0.3392526 0.3978947 1 8.96(42)
H71 H 0 0.3839167 0.07883336 0.3720801 1 8.96(42)
H72 H 0 0.5006767 0.09027755 0.3464385 1 8.96(42)
H73 H 0 0.2661957 0.06305031 0.1458327 1 8.96(42)
H74 H 0 0.3829557 0.07449451 0.1201911 1 8.96(42)
H75 H 0 0.2666762 0.06521974 0.2717772 1 8.96(42)
H81 H 0 0.7509088 -0.1043098 0.2433483 1 8.96(42)
H82 H 0 0.6887128 0.03378071 0.2228063 1 8.96(42)
H83 H 0 0.5545231 -0.2199406 0.2543896 1 8.96(42)
H84 H 0 0.4923271 -0.0818501 0.2338477 1 8.96(42)
H85 H 0 0.683814 -0.2311705 0.2591399 1 8.96(42)

# Attachment '_PPh4_2Zn_WS4_2_substructure.cif'

data_CRYSTALS_cif
_database_code_depnum_ccdc_archive 'CCDC 665204'
_audit_creation_date             04-08-13
_audit_creation_method           CRYSTALS_ver_12.39

_oxford_structure_analysis_title '019subsad in I-4'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   13.2295(3)
_cell_length_b                   13.2295(3)
_cell_length_c                   6.7770(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1186.11(5)

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I -4 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
y,-x,-z
y+1/2,-x+1/2,-z+1/2
-x,-y,z
-x+1/2,-y+1/2,z+1/2
-y,x,-z
-y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            1

# Given Formula = C48 H40 P4 S4 W2 Zn1
# Dc = 1.82 Fooo = 664.00 Mu = 56.83 M = 162.76
# Found Formula = C48 H40 P2 S8 W2 Zn1
# Dc = 1.92 FOOO = 664.00 Mu = 57.93 M = 171.05

_chemical_formula_sum            'C48 H40 P2 S8 W2 Zn1'
_chemical_formula_moiety         'C48 H40 P2 S8 W2 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         1368.40

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    5.793

# Sheldrick geometric approximatio 1.00 1.00
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  1.0000
_diffrn_measurement_device_type  Unknown
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            20241
_reflns_number_total             1292
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections with Friedels Law is 1292
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 1273

_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         34.661
_diffrn_measured_fraction_theta_max 0.954

_diffrn_reflns_theta_full        32.582
_diffrn_measured_fraction_theta_full 0.988

_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              10

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.42
_refine_diff_density_max         1.42

_refine_ls_number_reflns         1175
_refine_ls_number_restraints     0
_refine_ls_number_parameters     83

#_refine_ls_R_factor_ref 0.0177
_refine_ls_wR_factor_ref         0.0396
_refine_ls_goodness_of_fit_ref   0.7270

#_reflns_number_all 1289
_refine_ls_R_factor_all          0.0192
_refine_ls_wR_factor_all         0.0402

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                1175
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_gt          0.0396

_refine_ls_shift/su_max          0.000297

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration unk

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.98 3.67 1.18
;

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
User-defined data collection reference

User defined data reduction

User defined cell refinement

Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution
of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994),
Acta Cryst, A50, 411-437

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.0000 0.0000 0.0000 0.0166 0.5000 Uani S T . . . .
W1 W 0.0000 0.0000 -0.43141(3) 0.0115 0.5000 Uani S T . . . .
S1 S 0.12914(9) 0.03952(10) 0.2335(2) 0.0170 0.5000 Uani . . . . . .
S2 S -0.03870(11) 0.12713(11) -0.3831(2) 0.0194 0.5000 Uani . . . . . .
P1 P 0.0000 0.5000 -0.2500 0.0177 1.0000 Uani S T . . . .
C1 C 0.0990(2) 0.4532(2) -0.4054(4) 0.0195 1.0000 Uani . . . . . .
C2 C 0.1280(2) 0.3512(2) -0.4051(5) 0.0242 1.0000 Uani . . . . . .
C3 C 0.2045(3) 0.3195(2) -0.5300(5) 0.0312 1.0000 Uani . . . . . .
C4 C 0.1452(2) 0.5208(2) -0.5349(5) 0.0277 1.0000 Uani . . . . . .
C5 C 0.2529(4) 0.3873(3) -0.6514(6) 0.0407 1.0000 Uani . . . . . .
C6 C 0.2232(3) 0.4889(3) -0.6558(5) 0.0368 1.0000 Uani . . . . . .
H21 H 0.0930 0.3018 -0.3153 0.0291 1.0000 Uiso . . . . . .
H31 H 0.2248 0.2461 -0.5327 0.0358 1.0000 Uiso . . . . . .
H41 H 0.1213 0.5930 -0.5404 0.0320 1.0000 Uiso R . . . . .
H51 H 0.3109 0.3641 -0.7370 0.0485 1.0000 Uiso R . . . . .
H61 H 0.2586 0.5389 -0.7452 0.0431 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0191(3) 0.0191(3) 0.0115(4) 0.0000 0.0000 0.0000
W1 0.01286(15) 0.01047(14) 0.01105(8) 0.0000 0.0000 0.00078(12)
S1 0.0136(5) 0.0210(5) 0.0165(5) 0.0008(5) 0.0015(4) -0.0020(4)
S2 0.0207(6) 0.0186(6) 0.0190(6) -0.0037(5) 0.0020(5) -0.0005(4)
P1 0.0164(3) 0.0164(3) 0.0202(6) 0.0000 0.0000 0.0000
C1 0.0217(11) 0.0183(10) 0.0186(13) 0.0012(10) 0.0011(10) 0.0025(8)
C2 0.0320(14) 0.0161(11) 0.0246(15) -0.0016(11) -0.0019(12) 0.0011(9)
C3 0.0463(17) 0.0245(12) 0.023(3) -0.0011(10) 0.0068(12) 0.0137(12)
C4 0.0329(14) 0.0235(12) 0.027(2) 0.0063(10) 0.0062(11) 0.0099(10)
C5 0.056(3) 0.0371(19) 0.0292(18) 0.0038(14) 0.0171(16) 0.0222(18)
C6 0.046(2) 0.0342(18) 0.0300(17) 0.0105(13) 0.0193(15) 0.0143(16)

_refine_ls_extinction_coef       3.4(14)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_oxford_refine_ls_scale          0.14793(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . W1 3_555 2.9237(3) yes
Zn1 . S1 5_555 2.3866(13) yes
Zn1 . S1 7_555 2.3866(13) yes
Zn1 . S1 3_555 2.3866(13) yes
Zn1 . S2 3_555 3.1356(15) yes
Zn1 . S2 5_555 3.1356(15) yes
Zn1 . S2 7_555 3.1356(15) yes
Zn1 . W1 . 2.9237(3) yes
Zn1 . S1 . 2.3866(13) yes
Zn1 . S2 . 3.1356(15) yes
W1 . S1 1_554 2.8897(13) yes
W1 . S1 5_554 2.8897(13) yes
W1 . S1 3_555 2.2342(13) yes
W1 . S1 7_555 2.2342(13) yes
W1 . S2 3_554 2.1612(14) yes
W1 . S2 7_554 2.1612(14) yes
W1 . S2 5_555 1.7883(15) yes
W1 . S2 . 1.7883(15) yes
P1 . C1 4_454 1.791(3) yes
P1 . C1 5_565 1.791(3) yes
P1 . C1 8_554 1.791(3) yes
P1 . C1 . 1.791(3) yes
C1 . C2 . 1.403(4) yes
C1 . C4 . 1.395(4) yes
C2 . C3 . 1.385(4) yes
C2 . H21 . 1.005 no
C3 . C5 . 1.375(5) yes
C3 . H31 . 1.008 no
C4 . C6 . 1.382(4) yes
C4 . H41 . 1.007 no
C5 . C6 . 1.402(5) yes
C5 . H51 . 1.010 no
C6 . H61 . 1.012 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
W1 3_555 Zn1 . S1 5_555 48.47(3) yes
W1 3_555 Zn1 . S1 7_555 131.53(3) yes
S1 5_555 Zn1 . S1 7_555 116.07(3) yes
W1 3_555 Zn1 . S1 3_555 131.53(3) yes
S1 5_555 Zn1 . S1 3_555 116.07(3) yes
S1 7_555 Zn1 . S1 3_555 96.95(6) yes
W1 3_555 Zn1 . S2 3_555 34.10(3) yes
S1 5_555 Zn1 . S2 3_555 82.58(4) yes
S1 7_555 Zn1 . S2 3_555 123.34(4) yes
S1 3_555 Zn1 . S2 3_555 123.25(4) yes
W1 3_555 Zn1 . S2 5_555 145.90(3) yes
S1 5_555 Zn1 . S2 5_555 123.25(4) yes
S1 7_555 Zn1 . S2 5_555 82.58(4) yes
S1 3_555 Zn1 . S2 5_555 14.37(4) yes
S2 3_555 Zn1 . S2 5_555 133.29(3) yes
W1 3_555 Zn1 . S2 7_555 34.10(3) yes
S1 5_555 Zn1 . S2 7_555 14.37(4) yes
S1 7_555 Zn1 . S2 7_555 123.25(4) yes
S1 3_555 Zn1 . S2 7_555 123.34(4) yes
S2 3_555 Zn1 . S2 7_555 68.20(5) yes
W1 3_555 Zn1 . W1 . 179.996 yes
S1 5_555 Zn1 . W1 . 131.53(3) yes
S1 7_555 Zn1 . W1 . 48.47(3) yes
S1 3_555 Zn1 . W1 . 48.47(3) yes
S2 3_555 Zn1 . W1 . 145.90(3) yes
W1 3_555 Zn1 . S1 . 48.47(3) yes
S1 5_555 Zn1 . S1 . 96.95(6) yes
S1 7_555 Zn1 . S1 . 116.07(3) yes
S1 3_555 Zn1 . S1 . 116.07(3) yes
S2 3_555 Zn1 . S1 . 14.37(4) yes
W1 3_555 Zn1 . S2 . 145.90(3) yes
S1 5_555 Zn1 . S2 . 123.34(4) yes
S1 7_555 Zn1 . S2 . 14.37(4) yes
S1 3_555 Zn1 . S2 . 82.58(4) yes
S2 3_555 Zn1 . S2 . 133.29(3) yes
S2 5_555 Zn1 . S2 7_555 133.29(3) yes
S2 5_555 Zn1 . W1 . 34.10(3) yes
S2 7_555 Zn1 . W1 . 145.90(3) yes
S2 5_555 Zn1 . S1 . 123.34(4) yes
S2 7_555 Zn1 . S1 . 82.58(4) yes
W1 . Zn1 . S1 . 131.53(3) yes
S2 5_555 Zn1 . S2 . 68.20(5) yes
S2 7_555 Zn1 . S2 . 133.29(3) yes
W1 . Zn1 . S2 . 34.10(3) yes
S1 . Zn1 . S2 . 123.25(4) yes
Zn1 . W1 . S1 1_554 141.81(3) yes
Zn1 . W1 . S1 5_554 141.81(3) yes
S1 1_554 W1 . S1 5_554 76.39(5) yes
Zn1 . W1 . S1 3_555 53.10(4) yes
S1 1_554 W1 . S1 3_555 118.16(4) yes
S1 5_554 W1 . S1 3_555 118.16(4) yes
Zn1 . W1 . S1 7_555 53.10(4) yes
S1 1_554 W1 . S1 7_555 118.16(4) yes
S1 5_554 W1 . S1 7_555 118.16(4) yes
S1 3_555 W1 . S1 7_555 106.20(7) yes
Zn1 . W1 . S2 3_554 125.56(4) yes
S1 1_554 W1 . S2 3_554 16.24(5) yes
S1 5_554 W1 . S2 3_554 92.63(5) yes
S1 3_555 W1 . S2 3_554 110.38(5) yes
S1 7_555 W1 . S2 3_554 110.50(5) yes
Zn1 . W1 . S2 7_554 125.56(4) yes
S1 1_554 W1 . S2 7_554 92.63(5) yes
S1 5_554 W1 . S2 7_554 16.24(5) yes
S1 3_555 W1 . S2 7_554 110.50(5) yes
S1 7_555 W1 . S2 7_554 110.38(5) yes
Zn1 . W1 . S2 5_555 79.45(5) yes
S1 1_554 W1 . S2 5_555 98.32(6) yes
S1 5_554 W1 . S2 5_555 98.22(6) yes
S1 3_555 W1 . S2 5_555 26.35(6) yes
S1 7_555 W1 . S2 5_555 132.56(6) yes
Zn1 . W1 . S2 . 79.45(5) yes
S1 1_554 W1 . S2 . 98.22(6) yes
S1 5_554 W1 . S2 . 98.32(6) yes
S1 3_555 W1 . S2 . 132.56(6) yes
S1 7_555 W1 . S2 . 26.35(6) yes
S2 3_554 W1 . S2 7_554 108.88(8) yes
S2 3_554 W1 . S2 5_555 96.11(3) yes
S2 7_554 W1 . S2 5_555 96.11(3) yes
S2 3_554 W1 . S2 . 96.11(3) yes
S2 7_554 W1 . S2 . 96.11(3) yes
S2 5_555 W1 . S2 . 158.91(9) yes
Zn1 . S1 . W1 1_556 93.33(4) yes
Zn1 . S1 . W1 3_555 78.43(4) yes
W1 1_556 S1 . W1 3_555 14.908(14) yes
W1 7_554 S2 . Zn1 . 91.46(5) yes
W1 7_554 S2 . W1 . 25.02(2) yes
Zn1 . S2 . W1 . 66.44(5) yes
C1 4_454 P1 . C1 5_565 110.21(9) yes
C1 4_454 P1 . C1 8_554 107.99(18) yes
C1 5_565 P1 . C1 8_554 110.21(9) yes
C1 4_454 P1 . C1 . 110.21(9) yes
C1 5_565 P1 . C1 . 107.99(18) yes
C1 8_554 P1 . C1 . 110.21(9) yes
P1 . C1 . C2 . 122.1(2) yes
P1 . C1 . C4 . 118.0(2) yes
C2 . C1 . C4 . 119.9(3) yes
C1 . C2 . C3 . 119.3(3) yes
C1 . C2 . H21 . 120.001 no
C3 . C2 . H21 . 120.669 no
C2 . C3 . C5 . 120.6(3) yes
C2 . C3 . H31 . 119.803 no
C5 . C3 . H31 . 119.590 no
C1 . C4 . C6 . 120.3(3) yes
C1 . C4 . H41 . 119.606 no
C6 . C4 . H41 . 120.092 no
C3 . C5 . C6 . 120.5(3) yes
C3 . C5 . H51 . 119.975 no
C6 . C5 . H51 . 119.532 no
C5 . C6 . C4 . 119.3(3) yes
C5 . C6 . H61 . 120.561 no
C4 . C6 . H61 . 120.138 no

# Attachment '_PPh4_2Zn_WS4_2_superstructure.cif'

data_PPh4_2Zn_WS4_2
_database_code_depnum_ccdc_archive 'CCDC 665205'
_audit_creation_date             04-09-15
_audit_creation_method           CRYSTALS_ver_12.39

_oxford_structure_analysis_title 'CIF000 I-4'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   18.723(4)
_cell_length_b                   18.723(4)
_cell_length_c                   13.563(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4754(2)

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I -4 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
y,-x,-z
y+1/2,-x+1/2,-z+1/2
-x,-y,z
-x+1/2,-y+1/2,z+1/2
-y,x,-z
-y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            1

# Given Formula = C384 H320 Mo2 O2 P8 S32 W16 Zn8
# Dc = 3.46 Fooo = 2656.00 Mu = 112.62 M = 1237.15
# Found Formula = C192 H160 P8 S32 W8 Zn4
# Dc = 1.91 FOOO = 2656.00 Mu = 57.81 M = 684.20

_chemical_formula_sum            'C192 H160 P8 S32 W8 Zn4'
_chemical_formula_moiety         'C192 H160 P8 S32 W8 Zn4'
_chemical_compound_source        ?
_chemical_formula_weight         5473.61

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             2656.000
_exptl_absorpt_coefficient_mu    5.781

# Sheldrick geometric approximatio 1.00 1.00
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  1.0000
_diffrn_measurement_device_type  Unknown
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            4564
_reflns_number_total             4564
_diffrn_reflns_av_R_equivalents  0.048
# Number of reflections with Friedels Law is 4564
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 5082

_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         34.708
_diffrn_measured_fraction_theta_max 0.861

_diffrn_reflns_theta_full        32.973
_diffrn_measured_fraction_theta_full 0.900

_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -19
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.66
_refine_diff_density_max         1.07

_refine_ls_number_reflns         2471
_refine_ls_number_restraints     333
_refine_ls_number_parameters     142

#_refine_ls_R_factor_ref 0.0497
_refine_ls_wR_factor_ref         0.0594
_refine_ls_goodness_of_fit_ref   1.0271

#_reflns_number_all 4552
_refine_ls_R_factor_all          0.1721
_refine_ls_wR_factor_all         0.1284

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                2471
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_gt          0.0594

_refine_ls_shift/su_max          0.129484

_refine_ls_abs_structure_Flack   0.37(4)
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.341 0.265 0.106
;

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
User-defined data collection reference

User defined data reduction

User defined cell refinement

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Sheldrick, G.M. (1986). SHELXS86. Program for the solution of
crystal structures. Univ. of Gottingen, Federal Republic of Germany.

Watkin D.J. (1994),
Acta Cryst, A50, 411-437

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.0000 0.0000 0.0000 0.01264(7) 0.64212(3) Uiso S . P . . .
Zn2 Zn -0.5000 0.0000 0.2500 0.01457(7) 0.77202(3) Uiso S . P . . .
Zn3 Zn 0.0000 0.0000 -0.5000 0.01307(7) 0.35788(3) Uiso S . P . . .
Zn4 Zn -0.5000 0.0000 0.7500 0.09228(7) 0.22798(3) Uiso S . P . . .
W1 W -0.5000 0.0000 0.46544(5) 0.01218(6) 0.77202(3) Uiso S . P . . .
W2 W 0.0000 0.0000 -0.21553(7) 0.00539(6) 0.64212(3) Uiso S . P . . .
W3 W -0.5000 0.0000 0.53221(9) 0.09076(7) 0.22798(3) Uiso S . P . . .
W4 W 0.0000 0.0000 -0.28467(7) 0.00978(6) 0.35788(3) Uiso S . P . . .
S1 S -0.08535(8) 0.04132(9) 0.11725(9) 0.01185(3) 0.64212(3) Uiso . . P . . .
S2 S -0.54741(8) -0.08354(8) 0.13360(9) 0.01185(3) 0.77202(3) Uiso . . P . . .
S3 S -0.08666(8) 0.04323(9) -0.30639(9) 0.01185(3) 0.64212(3) Uiso . . P . . .
S4 S -0.54483(8) -0.08040(8) 0.56026(9) 0.01185(3) 0.77202(3) Uiso . . P . . .
S5 S -0.04521(9) -0.08939(9) -0.19561(9) 0.01838(3) 0.35788(3) Uiso . . P . . .
S6 S -0.44409(9) 0.08304(9) 0.63566(9) 0.01838(3) 0.22798(3) Uiso . . P . . .
S7 S -0.57241(9) 0.04575(9) 0.43553(9) 0.01838(3) 0.22798(3) Uiso . . P . . .
S8 S -0.08599(9) 0.03909(9) -0.38189(9) 0.01838(3) 0.35788(3) Uiso . . P . . .
P1 P -0.24958(8) 0.25306(7) 0.12067(9) 0.01256(7) 1.0000 Uiso . . . . . .
C11 C -0.22821(9) 0.17588(9) 0.04485(9) 0.03105(7) 1.0000 Uiso D . . . . .
C12 C -0.17392(7) 0.18958(7) -0.02216(7) 0.02905(7) 1.0000 Uiso D . . . . .
C13 C -0.14999(7) 0.13579(6) -0.08470(7) 0.01126(7) 1.0000 Uiso D . . . . .
C14 C -0.18136(7) 0.06870(7) -0.08112(7) 0.03134(7) 1.0000 Uiso D . . . . .
C15 C -0.23784(7) 0.05573(7) -0.01742(7) 0.03199(7) 1.0000 Uiso D . . . . .
C16 C -0.26126(7) 0.10928(7) 0.04570(7) 0.02628(7) 1.0000 Uiso D . . . . .
C21 C -0.31947(9) 0.22613(9) 0.20336(9) 0.00105(7) 1.0000 Uiso D . . . . .
C22 C -0.31061(7) 0.16833(7) 0.26681(7) 0.01679(7) 1.0000 Uiso D . . . . .
C23 C -0.36745(7) 0.14698(7) 0.32534(7) 0.02966(7) 1.0000 Uiso D . . . . .
C24 C -0.43011(7) 0.18731(7) 0.32772(7) 0.01529(7) 1.0000 Uiso D . . . . .
C25 C -0.43881(6) 0.24562(7) 0.26512(7) 0.00924(7) 1.0000 Uiso D . . . . .
C26 C -0.38315(6) 0.26504(7) 0.20264(7) 0.00943(7) 1.0000 Uiso D . . . . .
C31 C -0.27396(9) 0.32912(9) 0.04362(9) 0.02515(7) 1.0000 Uiso D . . . . .
C32 C -0.32872(7) 0.31333(7) -0.02179(7) 0.04463(7) 1.0000 Uiso D . . . . .
C33 C -0.35306(7) 0.36577(7) -0.08582(7) 0.01495(7) 1.0000 Uiso D . . . . .
C34 C -0.32631(7) 0.43467(7) -0.07970(7) 0.03020(7) 1.0000 Uiso D . . . . .
C35 C -0.27014(7) 0.44976(7) -0.01597(7) 0.02015(7) 1.0000 Uiso D . . . . .
C36 C -0.24272(7) 0.39632(7) 0.04401(7) 0.01686(7) 1.0000 Uiso D . . . . .
C41 C -0.17915(9) 0.27983(9) 0.20211(9) 0.00252(7) 1.0000 Uiso D . . . . .
C42 C -0.11613(6) 0.24058(7) 0.20251(7) 0.01192(7) 1.0000 Uiso D . . . . .
C43 C -0.05972(7) 0.26185(7) 0.26288(7) 0.02237(7) 1.0000 Uiso D . . . . .
C44 C -0.06575(7) 0.32419(7) 0.31873(7) 0.03015(7) 1.0000 Uiso D . . . . .
C45 C -0.12822(7) 0.36433(7) 0.31619(7) 0.01441(7) 1.0000 Uiso D . . . . .
C46 C -0.18605(6) 0.34012(6) 0.26115(7) 0.01161(7) 1.0000 Uiso D . . . . .
H121 H -0.1538 0.2389 -0.0281 0.0441 1.0000 Uiso R . . . . .
H131 H -0.1080 0.1449 -0.1285 0.0493 1.0000 Uiso R . . . . .
H141 H -0.1599 0.0285 -0.1196 0.0525 1.0000 Uiso R . . . . .
H151 H -0.2594 0.0069 -0.0136 0.0559 1.0000 Uiso R . . . . .
H161 H -0.3039 0.1006 0.0885 0.0548 1.0000 Uiso R . . . . .
H221 H -0.2646 0.1413 0.2640 0.0406 1.0000 Uiso R . . . . .
H231 H -0.3602 0.1044 0.3687 0.0394 1.0000 Uiso R . . . . .
H241 H -0.4693 0.1713 0.3727 0.0437 1.0000 Uiso R . . . . .
H251 H -0.4854 0.2718 0.2660 0.0451 1.0000 Uiso R . . . . .
H261 H -0.3894 0.3091 0.1618 0.0457 1.0000 Uiso R . . . . .
H321 H -0.3505 0.2646 -0.0252 0.0525 1.0000 Uiso R . . . . .
H331 H -0.3977 0.3579 -0.1249 0.0478 1.0000 Uiso R . . . . .
H341 H -0.3481 0.4751 -0.1173 0.0486 1.0000 Uiso R . . . . .
H351 H -0.2474 0.4981 -0.0142 0.0514 1.0000 Uiso R . . . . .
H361 H -0.1990 0.4045 0.0849 0.0522 1.0000 Uiso R . . . . .
H421 H -0.1099 0.1975 0.1597 0.0445 1.0000 Uiso R . . . . .
H431 H -0.0141 0.2341 0.2653 0.0458 1.0000 Uiso R . . . . .
H441 H -0.0270 0.3386 0.3654 0.0466 1.0000 Uiso R . . . . .
H451 H -0.1334 0.4090 0.3559 0.0428 1.0000 Uiso R . . . . .
H461 H -0.2319 0.3674 0.2594 0.0436 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.03748(6)

loop_
_oxford_twin_element_scale_factors
0.245(5)
0.755(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . W2 3_555 2.9233(13) yes
Zn1 . S1 3_555 2.3835(15) yes
Zn1 . S1 5_555 2.3835(15) yes
Zn1 . S1 7_555 2.3835(15) yes
Zn1 . W2 . 2.9233(13) yes
Zn1 . S1 . 2.3835(15) yes
Zn2 . W1 4_445 2.9220(12) yes
Zn2 . S2 5_455 2.3931(14) yes
Zn2 . S2 4_445 2.3931(14) yes
Zn2 . S2 8_455 2.3931(14) yes
Zn2 . S7 4_445 2.9839(16) yes
Zn2 . S7 8_455 2.9839(16) yes
Zn2 . S7 5_455 2.9839(16) yes
Zn2 . W1 . 2.9220(12) yes
Zn2 . S2 . 2.3931(14) yes
Zn2 . S7 . 2.9839(16) yes
Zn3 . W4 3_554 2.9206(13) yes
Zn3 . S8 7_554 2.3862(16) yes
Zn3 . S8 3_554 2.3862(16) yes
Zn3 . S8 5_555 2.3862(16) yes
Zn3 . S3 7_554 3.1912(15) yes
Zn3 . S3 3_554 3.1912(15) yes
Zn3 . S3 5_555 3.1912(15) yes
Zn3 . W4 . 2.9206(13) yes
Zn3 . S3 . 3.1912(15) yes
Zn3 . S8 . 2.3862(16) yes
Zn4 . W3 4_446 2.9539(16) yes
Zn4 . S6 4_446 2.4327(16) yes
Zn4 . S6 5_455 2.4327(16) yes
Zn4 . S6 8_456 2.4327(16) yes
Zn4 . S4 5_455 3.0973(15) yes
Zn4 . S4 8_456 3.0973(15) yes
Zn4 . S4 4_446 3.0973(15) yes
Zn4 . W3 . 2.9539(16) yes
Zn4 . S4 . 3.0973(15) yes
Zn4 . S6 . 2.4327(16) yes
W1 . S2 4_445 2.2447(15) yes
W1 . S2 8_455 2.2447(15) yes
W1 . S6 5_455 2.9737(17) yes
W1 . S4 5_455 2.1504(15) yes
W1 . S7 5_455 1.6542(17) yes
W1 . S4 . 2.1504(15) yes
W1 . S6 . 2.9737(17) yes
W1 . S7 . 1.6542(17) yes
W2 . S8 5_555 2.8668(17) yes
W2 . S1 3_555 2.2201(16) yes
W2 . S1 7_555 2.2201(16) yes
W2 . S3 5_555 2.1923(16) yes
W2 . S5 5_555 1.8948(17) yes
W2 . S3 . 2.1923(16) yes
W2 . S5 . 1.8948(17) yes
W2 . S8 . 2.8668(17) yes
W3 . S6 5_455 2.3413(18) yes
W3 . S2 8_455 2.8796(18) yes
W3 . S2 4_445 2.8796(18) yes
W3 . S7 5_455 2.0715(18) yes
W3 . S4 5_455 1.7649(16) yes
W3 . S4 . 1.7649(16) yes
W3 . S6 . 2.3413(18) yes
W3 . S7 . 2.0715(18) yes
W4 . S1 3_555 2.8824(17) yes
W4 . S1 7_555 2.8824(17) yes
W4 . S5 5_555 2.2308(17) yes
W4 . S8 5_555 2.2059(17) yes
W4 . S3 5_555 1.8370(16) yes
W4 . S3 . 1.8370(16) yes
W4 . S5 . 2.2308(17) yes
W4 . S8 . 2.2059(17) yes
P1 . C11 . 1.818(2) yes
P1 . C21 . 1.796(2) yes
P1 . C31 . 1.824(2) yes
P1 . C41 . 1.792(2) yes
C11 . C12 . 1.3876(19) yes
C11 . C16 . 1.392(2) yes
C12 . C13 . 1.3909(16) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.3874(17) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.3870(16) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.3894(16) yes
C15 . H151 . 1.000 no
C16 . H161 . 1.000 no
C21 . C22 . 1.3926(19) yes
C21 . C26 . 1.397(2) yes
C22 . C23 . 1.3866(16) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.3955(17) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.3926(16) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.3916(16) yes
C25 . H251 . 1.000 no
C26 . H261 . 1.000 no
C31 . C32 . 1.3876(19) yes
C31 . C36 . 1.388(2) yes
C32 . C33 . 1.3879(16) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.3863(17) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.3902(16) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.3879(16) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
C41 . C42 . 1.390(2) yes
C41 . C46 . 1.3898(19) yes
C42 . C43 . 1.3943(16) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.3961(16) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.3906(17) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.3912(16) yes
C45 . H451 . 1.000 no
C46 . H461 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
W2 3_555 Zn1 . S1 3_555 131.85(3) yes
W2 3_555 Zn1 . S1 5_555 48.15(3) yes
S1 3_555 Zn1 . S1 5_555 116.44(4) yes
W2 3_555 Zn1 . S1 7_555 131.85(3) yes
S1 3_555 Zn1 . S1 7_555 96.29(7) yes
S1 5_555 Zn1 . S1 7_555 116.44(4) yes
W2 3_555 Zn1 . W2 . 179.996 yes
S1 3_555 Zn1 . W2 . 48.15(4) yes
S1 5_555 Zn1 . W2 . 131.85(4) yes
S1 7_555 Zn1 . W2 . 48.15(4) yes
W2 3_555 Zn1 . S1 . 48.15(3) yes
S1 3_555 Zn1 . S1 . 116.44(4) yes
S1 5_555 Zn1 . S1 . 96.29(7) yes
S1 7_555 Zn1 . S1 . 116.44(4) yes
W2 . Zn1 . S1 . 131.85(3) yes
W1 4_445 Zn2 . S2 5_455 48.72(3) yes
W1 4_445 Zn2 . S2 4_445 131.28(3) yes
S2 5_455 Zn2 . S2 4_445 115.80(4) yes
W1 4_445 Zn2 . S2 8_455 131.28(3) yes
S2 5_455 Zn2 . S2 8_455 115.80(4) yes
S2 4_445 Zn2 . S2 8_455 97.44(7) yes
W1 4_445 Zn2 . S7 4_445 32.51(3) yes
S2 5_455 Zn2 . S7 4_445 16.31(4) yes
S2 4_445 Zn2 . S7 4_445 125.13(5) yes
S2 8_455 Zn2 . S7 4_445 122.50(5) yes
W1 4_445 Zn2 . S7 8_455 32.51(3) yes
S2 5_455 Zn2 . S7 8_455 81.21(5) yes
S2 4_445 Zn2 . S7 8_455 122.50(5) yes
S2 8_455 Zn2 . S7 8_455 125.13(5) yes
S7 4_445 Zn2 . S7 8_455 65.02(6) yes
W1 4_445 Zn2 . S7 5_455 147.49(3) yes
S2 5_455 Zn2 . S7 5_455 125.13(5) yes
S2 4_445 Zn2 . S7 5_455 81.21(5) yes
S2 8_455 Zn2 . S7 5_455 16.31(4) yes
S7 4_445 Zn2 . S7 5_455 135.33(4) yes
W1 4_445 Zn2 . W1 . 179.996 yes
S2 5_455 Zn2 . W1 . 131.28(4) yes
S2 4_445 Zn2 . W1 . 48.72(4) yes
S2 8_455 Zn2 . W1 . 48.72(4) yes
S7 4_445 Zn2 . W1 . 147.49(3) yes
W1 4_445 Zn2 . S2 . 48.72(3) yes
S2 5_455 Zn2 . S2 . 97.44(7) yes
S2 4_445 Zn2 . S2 . 115.80(4) yes
S2 8_455 Zn2 . S2 . 115.80(4) yes
S7 4_445 Zn2 . S2 . 81.21(5) yes
W1 4_445 Zn2 . S7 . 147.49(3) yes
S2 5_455 Zn2 . S7 . 122.50(5) yes
S2 4_445 Zn2 . S7 . 16.31(4) yes
S2 8_455 Zn2 . S7 . 81.21(5) yes
S7 4_445 Zn2 . S7 . 135.33(4) yes
S7 8_455 Zn2 . S7 5_455 135.33(4) yes
S7 8_455 Zn2 . W1 . 147.49(3) yes
S7 5_455 Zn2 . W1 . 32.51(3) yes
S7 8_455 Zn2 . S2 . 16.31(4) yes
S7 5_455 Zn2 . S2 . 122.50(5) yes
W1 . Zn2 . S2 . 131.28(3) yes
S7 8_455 Zn2 . S7 . 135.33(4) yes
S7 5_455 Zn2 . S7 . 65.02(6) yes
W1 . Zn2 . S7 . 32.51(3) yes
S2 . Zn2 . S7 . 125.13(5) yes
W4 3_554 Zn3 . S8 7_554 47.83(4) yes
W4 3_554 Zn3 . S8 3_554 47.83(4) yes
S8 7_554 Zn3 . S8 3_554 95.66(7) yes
W4 3_554 Zn3 . S8 5_555 132.17(4) yes
S8 7_554 Zn3 . S8 5_555 116.79(4) yes
S8 3_554 Zn3 . S8 5_555 116.79(4) yes
W4 3_554 Zn3 . S3 7_554 34.62(3) yes
S8 7_554 Zn3 . S3 7_554 13.27(4) yes
S8 3_554 Zn3 . S3 7_554 82.44(5) yes
S8 5_555 Zn3 . S3 7_554 124.59(5) yes
W4 3_554 Zn3 . S3 3_554 34.62(3) yes
S8 7_554 Zn3 . S3 3_554 82.44(5) yes
S8 3_554 Zn3 . S3 3_554 13.27(4) yes
S8 5_555 Zn3 . S3 3_554 122.50(5) yes
S3 7_554 Zn3 . S3 3_554 69.25(6) yes
W4 3_554 Zn3 . S3 5_555 145.38(3) yes
S8 7_554 Zn3 . S3 5_555 122.50(5) yes
S8 3_554 Zn3 . S3 5_555 124.59(5) yes
S8 5_555 Zn3 . S3 5_555 13.27(4) yes
S3 7_554 Zn3 . S3 5_555 132.62(4) yes
W4 3_554 Zn3 . W4 . 179.996 yes
S8 7_554 Zn3 . W4 . 132.17(4) yes
S8 3_554 Zn3 . W4 . 132.17(4) yes
S8 5_555 Zn3 . W4 . 47.83(4) yes
S3 7_554 Zn3 . W4 . 145.38(3) yes
W4 3_554 Zn3 . S3 . 145.38(3) yes
S8 7_554 Zn3 . S3 . 124.59(5) yes
S8 3_554 Zn3 . S3 . 122.50(5) yes
S8 5_555 Zn3 . S3 . 82.44(5) yes
S3 7_554 Zn3 . S3 . 132.62(4) yes
W4 3_554 Zn3 . S8 . 132.17(4) yes
S8 7_554 Zn3 . S8 . 116.79(4) yes
S8 3_554 Zn3 . S8 . 116.79(4) yes
S8 5_555 Zn3 . S8 . 95.66(7) yes
S3 7_554 Zn3 . S8 . 122.50(5) yes
S3 3_554 Zn3 . S3 5_555 132.62(4) yes
S3 3_554 Zn3 . W4 . 145.38(3) yes
S3 5_555 Zn3 . W4 . 34.62(3) yes
S3 3_554 Zn3 . S3 . 132.62(4) yes
S3 5_555 Zn3 . S3 . 69.25(6) yes
W4 . Zn3 . S3 . 34.62(3) yes
S3 3_554 Zn3 . S8 . 124.59(5) yes
S3 5_555 Zn3 . S8 . 82.44(5) yes
W4 . Zn3 . S8 . 47.83(4) yes
S3 . Zn3 . S8 . 13.27(4) yes
W3 4_446 Zn4 . S6 4_446 50.39(4) yes
W3 4_446 Zn4 . S6 5_455 129.61(4) yes
S6 4_446 Zn4 . S6 5_455 113.98(4) yes
W3 4_446 Zn4 . S6 8_456 50.39(4) yes
S6 4_446 Zn4 . S6 8_456 100.79(7) yes
S6 5_455 Zn4 . S6 8_456 113.98(4) yes
W3 4_446 Zn4 . S4 5_455 146.19(3) yes
S6 4_446 Zn4 . S4 5_455 124.45(5) yes
S6 5_455 Zn4 . S4 5_455 84.12(5) yes
S6 8_456 Zn4 . S4 5_455 119.59(5) yes
W3 4_446 Zn4 . S4 8_456 33.81(3) yes
S6 4_446 Zn4 . S4 8_456 16.89(4) yes
S6 5_455 Zn4 . S4 8_456 124.45(5) yes
S6 8_456 Zn4 . S4 8_456 84.12(5) yes
S4 5_455 Zn4 . S4 8_456 133.66(4) yes
W3 4_446 Zn4 . S4 4_446 33.81(3) yes
S6 4_446 Zn4 . S4 4_446 84.12(5) yes
S6 5_455 Zn4 . S4 4_446 119.59(5) yes
S6 8_456 Zn4 . S4 4_446 16.89(4) yes
S4 5_455 Zn4 . S4 4_446 133.66(4) yes
W3 4_446 Zn4 . W3 . 179.996 yes
S6 4_446 Zn4 . W3 . 129.61(4) yes
S6 5_455 Zn4 . W3 . 50.39(4) yes
S6 8_456 Zn4 . W3 . 129.61(4) yes
S4 5_455 Zn4 . W3 . 33.81(3) yes
W3 4_446 Zn4 . S4 . 146.19(3) yes
S6 4_446 Zn4 . S4 . 119.59(5) yes
S6 5_455 Zn4 . S4 . 16.89(4) yes
S6 8_456 Zn4 . S4 . 124.45(5) yes
S4 5_455 Zn4 . S4 . 67.62(6) yes
W3 4_446 Zn4 . S6 . 129.61(4) yes
S6 4_446 Zn4 . S6 . 113.98(4) yes
S6 5_455 Zn4 . S6 . 100.79(7) yes
S6 8_456 Zn4 . S6 . 113.98(4) yes
S4 5_455 Zn4 . S6 . 16.89(4) yes
S4 8_456 Zn4 . S4 4_446 67.62(6) yes
S4 8_456 Zn4 . W3 . 146.19(3) yes
S4 4_446 Zn4 . W3 . 146.19(3) yes
S4 8_456 Zn4 . S4 . 133.66(4) yes
S4 4_446 Zn4 . S4 . 133.66(4) yes
W3 . Zn4 . S4 . 33.81(3) yes
S4 8_456 Zn4 . S6 . 119.59(5) yes
S4 4_446 Zn4 . S6 . 124.45(5) yes
W3 . Zn4 . S6 . 50.39(4) yes
S4 . Zn4 . S6 . 84.12(5) yes
Zn2 . W1 . S2 4_445 53.24(4) yes
Zn2 . W1 . S2 8_455 53.24(4) yes
S2 4_445 W1 . S2 8_455 106.49(8) yes
Zn2 . W1 . S6 5_455 140.93(3) yes
S2 4_445 W1 . S6 5_455 115.22(5) yes
S2 8_455 W1 . S6 5_455 120.21(5) yes
Zn2 . W1 . S4 5_455 126.73(4) yes
S2 4_445 W1 . S4 5_455 110.67(6) yes
S2 8_455 W1 . S4 5_455 111.27(6) yes
S6 5_455 W1 . S4 5_455 92.24(6) yes
Zn2 . W1 . S7 5_455 75.80(5) yes
S2 4_445 W1 . S7 5_455 128.98(7) yes
S2 8_455 W1 . S7 5_455 22.69(6) yes
S6 5_455 W1 . S7 5_455 102.02(7) yes
S4 5_455 W1 . S7 5_455 100.91(7) yes
Zn2 . W1 . S4 . 126.73(4) yes
S2 4_445 W1 . S4 . 111.27(6) yes
S2 8_455 W1 . S4 . 110.67(6) yes
S6 5_455 W1 . S4 . 14.61(5) yes
S4 5_455 W1 . S4 . 106.54(8) yes
Zn2 . W1 . S6 . 140.93(3) yes
S2 4_445 W1 . S6 . 120.21(5) yes
S2 8_455 W1 . S6 . 115.22(5) yes
S6 5_455 W1 . S6 . 78.14(7) yes
S4 5_455 W1 . S6 . 14.61(5) yes
Zn2 . W1 . S7 . 75.80(5) yes
S2 4_445 W1 . S7 . 22.69(6) yes
S2 8_455 W1 . S7 . 128.98(7) yes
S6 5_455 W1 . S7 . 99.94(6) yes
S4 5_455 W1 . S7 . 95.97(7) yes
S7 5_455 W1 . S4 . 95.97(7) yes
S7 5_455 W1 . S6 . 99.94(7) yes
S4 . W1 . S6 . 92.24(5) yes
S7 5_455 W1 . S7 . 151.61(10) yes
S4 . W1 . S7 . 100.91(7) yes
S6 . W1 . S7 . 102.02(7) yes
Zn1 . W2 . S8 5_555 141.91(3) yes
Zn1 . W2 . S1 3_555 53.10(4) yes
S8 5_555 W2 . S1 3_555 117.43(5) yes
Zn1 . W2 . S1 7_555 53.10(4) yes
S8 5_555 W2 . S1 7_555 118.98(5) yes
S1 3_555 W2 . S1 7_555 106.20(8) yes
Zn1 . W2 . S3 5_555 124.20(4) yes
S8 5_555 W2 . S3 5_555 17.77(5) yes
S1 3_555 W2 . S3 5_555 110.21(6) yes
S1 7_555 W2 . S3 5_555 109.24(6) yes
Zn1 . W2 . S5 5_555 81.80(5) yes
S8 5_555 W2 . S5 5_555 94.98(6) yes
S1 3_555 W2 . S5 5_555 28.72(5) yes
S1 7_555 W2 . S5 5_555 134.90(7) yes
S3 5_555 W2 . S5 5_555 94.34(7) yes
Zn1 . W2 . S3 . 124.20(4) yes
S8 5_555 W2 . S3 . 93.87(6) yes
S1 3_555 W2 . S3 . 109.24(6) yes
S1 7_555 W2 . S3 . 110.21(6) yes
S3 5_555 W2 . S3 . 111.60(8) yes
Zn1 . W2 . S5 . 81.80(5) yes
S8 5_555 W2 . S5 . 97.91(6) yes
S1 3_555 W2 . S5 . 134.90(7) yes
S1 7_555 W2 . S5 . 28.72(5) yes
S3 5_555 W2 . S5 . 94.85(6) yes
Zn1 . W2 . S8 . 141.91(3) yes
S8 5_555 W2 . S8 . 76.18(7) yes
S1 3_555 W2 . S8 . 118.98(5) yes
S1 7_555 W2 . S8 . 117.43(5) yes
S3 5_555 W2 . S8 . 93.87(6) yes
S5 5_555 W2 . S3 . 94.85(7) yes
S5 5_555 W2 . S5 . 163.61(10) yes
S3 . W2 . S5 . 94.34(7) yes
S5 5_555 W2 . S8 . 97.91(6) yes
S3 . W2 . S8 . 17.77(5) yes
S5 . W2 . S8 . 94.98(6) yes
Zn4 . W3 . S6 5_455 53.18(4) yes
Zn4 . W3 . S2 8_455 141.35(3) yes
S6 5_455 W3 . S2 8_455 120.41(5) yes
Zn4 . W3 . S2 4_445 141.35(3) yes
S6 5_455 W3 . S2 4_445 115.46(5) yes
S2 8_455 W3 . S2 4_445 77.30(7) yes
Zn4 . W3 . S7 5_455 129.27(5) yes
S6 5_455 W3 . S7 5_455 113.42(6) yes
S2 8_455 W3 . S7 5_455 12.22(5) yes
S2 4_445 W3 . S7 5_455 89.35(7) yes
Zn4 . W3 . S4 5_455 77.55(6) yes
S6 5_455 W3 . S4 5_455 130.53(9) yes
S2 8_455 W3 . S4 5_455 99.96(6) yes
S2 4_445 W3 . S4 5_455 99.42(6) yes
S7 5_455 W3 . S4 5_455 100.25(7) yes
Zn4 . W3 . S4 . 77.55(6) yes
S6 5_455 W3 . S4 . 24.75(6) yes
S2 8_455 W3 . S4 . 99.42(6) yes
S2 4_445 W3 . S4 . 99.96(6) yes
S7 5_455 W3 . S4 . 95.45(7) yes
Zn4 . W3 . S6 . 53.18(4) yes
S6 5_455 W3 . S6 . 106.36(9) yes
S2 8_455 W3 . S6 . 115.46(5) yes
S2 4_445 W3 . S6 . 120.41(5) yes
S7 5_455 W3 . S6 . 111.18(6) yes
Zn4 . W3 . S7 . 129.27(5) yes
S6 5_455 W3 . S7 . 111.18(6) yes
S2 8_455 W3 . S7 . 89.35(7) yes
S2 4_445 W3 . S7 . 12.22(5) yes
S7 5_455 W3 . S7 . 101.45(10) yes
S4 5_455 W3 . S4 . 155.10(11) yes
S4 5_455 W3 . S6 . 24.75(6) yes
S4 . W3 . S6 . 130.53(8) yes
S4 5_455 W3 . S7 . 95.45(7) yes
S4 . W3 . S7 . 100.25(7) yes
S6 . W3 . S7 . 113.42(6) yes
Zn3 . W4 . S1 3_555 141.98(3) yes
Zn3 . W4 . S1 7_555 141.98(3) yes
S1 3_555 W4 . S1 7_555 76.04(7) yes
Zn3 . W4 . S5 5_555 122.78(4) yes
S1 3_555 W4 . S5 5_555 19.21(5) yes
S1 7_555 W4 . S5 5_555 95.23(6) yes
Zn3 . W4 . S8 5_555 53.29(4) yes
S1 3_555 W4 . S8 5_555 117.32(5) yes
S1 7_555 W4 . S8 5_555 118.87(5) yes
S5 5_555 W4 . S8 5_555 107.20(6) yes
Zn3 . W4 . S3 5_555 80.77(5) yes
S1 3_555 W4 . S3 5_555 97.68(6) yes
S1 7_555 W4 . S3 5_555 96.84(6) yes
S5 5_555 W4 . S3 5_555 94.72(6) yes
S8 5_555 W4 . S3 5_555 27.54(5) yes
Zn3 . W4 . S3 . 80.77(5) yes
S1 3_555 W4 . S3 . 96.84(6) yes
S1 7_555 W4 . S3 . 97.68(6) yes
S5 5_555 W4 . S3 . 95.24(7) yes
S8 5_555 W4 . S3 . 134.03(8) yes
Zn3 . W4 . S5 . 122.78(4) yes
S1 3_555 W4 . S5 . 95.23(6) yes
S1 7_555 W4 . S5 . 19.21(5) yes
S5 5_555 W4 . S5 . 114.43(9) yes
S8 5_555 W4 . S5 . 110.59(6) yes
Zn3 . W4 . S8 . 53.29(4) yes
S1 3_555 W4 . S8 . 118.87(5) yes
S1 7_555 W4 . S8 . 117.32(5) yes
S5 5_555 W4 . S8 . 110.59(6) yes
S8 5_555 W4 . S8 . 106.59(9) yes
S3 5_555 W4 . S3 . 161.55(10) yes
S3 5_555 W4 . S5 . 95.24(6) yes
S3 . W4 . S5 . 94.72(7) yes
S3 5_555 W4 . S8 . 134.03(7) yes
S3 . W4 . S8 . 27.54(5) yes
S5 . W4 . S8 . 107.20(6) yes
Zn1 . S1 . W4 7_555 93.83(6) yes
Zn1 . S1 . W2 7_555 78.75(6) yes
W4 7_555 S1 . W2 7_555 15.08(2) yes
Zn2 . S2 . W3 8_455 92.63(6) yes
Zn2 . S2 . W1 8_455 78.03(5) yes
W3 8_455 S2 . W1 8_455 14.59(2) yes
W2 . S3 . Zn3 . 89.58(5) yes
W2 . S3 . W4 . 24.98(4) yes
Zn3 . S3 . W4 . 64.60(5) yes
W1 . S4 . Zn4 . 92.92(6) yes
W1 . S4 . W3 . 24.28(5) yes
Zn4 . S4 . W3 . 68.64(6) yes
W4 . S5 . W2 . 24.59(4) yes
Zn4 . S6 . W3 . 76.42(6) yes
Zn4 . S6 . W1 . 90.54(6) yes
W3 . S6 . W1 . 14.11(3) yes
Zn2 . S7 . W3 . 96.76(7) yes
Zn2 . S7 . W1 . 71.69(6) yes
W3 . S7 . W1 . 25.08(4) yes
Zn3 . S8 . W2 . 94.08(6) yes
Zn3 . S8 . W4 . 78.88(6) yes
W2 . S8 . W4 . 15.20(2) yes
C11 . P1 . C21 . 106.88(10) yes
C11 . P1 . C31 . 110.58(9) yes
C21 . P1 . C31 . 113.24(11) yes
C11 . P1 . C41 . 114.14(11) yes
C21 . P1 . C41 . 103.29(9) yes
C31 . P1 . C41 . 108.60(10) yes
P1 . C11 . C12 . 112.62(12) yes
P1 . C11 . C16 . 127.55(12) yes
C12 . C11 . C16 . 119.78(13) yes
C11 . C12 . C13 . 120.10(12) yes
C11 . C12 . H121 . 119.959 no
C13 . C12 . H121 . 119.860 no
C12 . C13 . C14 . 119.87(10) yes
C12 . C13 . H131 . 119.443 no
C14 . C13 . H131 . 120.551 no
C13 . C14 . C15 . 120.20(10) yes
C13 . C14 . H141 . 119.557 no
C15 . C14 . H141 . 119.957 no
C14 . C15 . C16 . 119.86(11) yes
C14 . C15 . H151 . 120.046 no
C16 . C15 . H151 . 119.951 no
C11 . C16 . C15 . 120.07(11) yes
C11 . C16 . H161 . 120.338 no
C15 . C16 . H161 . 119.475 no
P1 . C21 . C22 . 121.16(13) yes
P1 . C21 . C26 . 118.10(11) yes
C22 . C21 . C26 . 120.75(13) yes
C21 . C22 . C23 . 119.10(12) yes
C21 . C22 . H221 . 118.238 no
C23 . C22 . H221 . 122.451 no
C22 . C23 . C24 . 120.16(11) yes
C22 . C23 . H231 . 117.552 no
C24 . C23 . H231 . 122.123 no
C23 . C24 . C25 . 120.56(10) yes
C23 . C24 . H241 . 117.934 no
C25 . C24 . H241 . 121.414 no
C24 . C25 . C26 . 119.25(11) yes
C24 . C25 . H251 . 118.611 no
C26 . C25 . H251 . 122.136 no
C21 . C26 . C25 . 119.90(11) yes
C21 . C26 . H261 . 122.219 no
C25 . C26 . H261 . 117.745 no
P1 . C31 . C32 . 112.63(12) yes
P1 . C31 . C36 . 126.87(12) yes
C32 . C31 . C36 . 120.48(13) yes
C31 . C32 . C33 . 119.46(12) yes
C31 . C32 . H321 . 121.714 no
C33 . C32 . H321 . 118.806 no
C32 . C33 . C34 . 120.15(10) yes
C32 . C33 . H331 . 120.087 no
C34 . C33 . H331 . 118.087 no
C33 . C34 . C35 . 119.97(10) yes
C33 . C34 . H341 . 121.807 no
C35 . C34 . H341 . 118.132 no
C34 . C35 . C36 . 119.86(11) yes
C34 . C35 . H351 . 121.402 no
C36 . C35 . H351 . 118.692 no
C35 . C36 . C31 . 119.70(11) yes
C35 . C36 . H361 . 121.197 no
C31 . C36 . H361 . 119.016 no
P1 . C41 . C42 . 118.64(12) yes
P1 . C41 . C46 . 120.92(13) yes
C42 . C41 . C46 . 120.40(13) yes
C41 . C42 . C43 . 119.62(11) yes
C41 . C42 . H421 . 121.533 no
C43 . C42 . H421 . 118.845 no
C42 . C43 . C44 . 119.75(11) yes
C42 . C43 . H431 . 121.116 no
C44 . C43 . H431 . 119.102 no
C43 . C44 . C45 . 120.41(10) yes
C43 . C44 . H441 . 120.691 no
C45 . C44 . H441 . 118.703 no
C44 . C45 . C46 . 119.47(11) yes
C44 . C45 . H451 . 121.305 no
C46 . C45 . H451 . 119.152 no
C45 . C46 . C41 . 120.09(12) yes
C45 . C46 . H461 . 120.980 no
C41 . C46 . H461 . 118.785 no