#------------------------------------------------------------------------------
#$Date: 2020-12-09 04:23:09 +0100 (Wed 09 de Dec de 2020) $
#$Revision: 259702 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/59/7705900.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_7705900
loop_
_publ_author_name
'Das, Krishna Sundar'
'Pal, Baishakhi'
'Saha, Sayan'
'Akhtar, Sohel'
'De, Avik'
'Ray, Partha Pratim'
'Mondal, Raju'
_publ_section_title
;
 Utilization of counter anions for charge transportation in the electrical
 device fabrication of Zn(II) metal-organic frameworks.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17005
_journal_page_last               17016
_journal_paper_doi               10.1039/d0dt02589e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C56 H104 N32 O44 S6 Zn6'
_chemical_formula_weight         2514.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-21
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-28 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.8720(5)
_cell_length_b                   14.6735(3)
_cell_length_c                   17.4832(4)
_cell_measurement_reflns_used    20238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.713
_cell_measurement_theta_min      2.414
_cell_volume                     4881.18(19)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72029
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.364
_diffrn_reflns_theta_min         2.330
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  1.000000000
_exptl_absorpt_correction_T_min  0.752411575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0894 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         17164
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      19.539
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+11.9281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11892
_reflns_number_total             17164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02589e2.cif
_cod_data_source_block           test_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705900
_shelx_shelxl_version_number     2016/6
_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   0.5616
_shelx_estimated_absorpt_t_max   0.7464
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3WC,H3WD} of O3WT, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H1D,H1E} of O1, {H3WA,H3WB} of O3WS, {H4WE,H4WF} of O4W, {H4WA,H4WB} of
  O4WS, {H2D,H2E} of O2, {H4WC,H4WD} of O4WT, {H1WA,H1WB} of O1WS, {H2WA,H2WB}
  of O2WS, {H1WC,H1WD} of O1W, {H3WE,H3WF} of O3W, {H6WA,H6WB} of O6W, {H5WA,
  H5WB} of O5W, {H3D,H3E} of O3, {H4D,H4E} of O4
2. Restrained distances
 O2WS-H2WA_$1
 0.85 with sigma of 0.005
 H4WF-N2B
 1 with sigma of 0.1
 H2D_$2-O4WT
 1 with sigma of 0.1
 N3C-O3WS \\sim N3C-O3WT
 with sigma of 0.04
 Zn4-N3C \\sim Zn4A-N3C
 with sigma of 0.02
 Zn4-O3WS \\sim Zn4A-O3WT
 with sigma of 0.02
 Zn4-O4WS \\sim Zn4A-O4WT
 with sigma of 0.02
 O3WS-O4WS \\sim O3WT-O4WT
 with sigma of 0.04
 N3C-O4WS \\sim N3C-O4WT
 with sigma of 0.04
 Zn4-H4WA \\sim Zn4-H4WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Zn4A \\sim Zn4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O4WT \\sim Zn4A \\sim O3WT: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(O4WT) \\sim Ueq, Uanis(Zn4A) \\sim Ueq, Uanis(O3WT) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Zn4, N3C, N4C, C4C, C5C, C6C, O3WS, O4WS, Zn4A, O3WT, O4WT
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Zn4, N3C, N4C, C4C, C5C, C6C, C7C, O3WS, O4WS, Zn4A, O3WT, O4WT
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Zn4A, O4WT, O3WT
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Zn4(0.25) O12(0.75) O13(0.75) O14(0.75) O12"(0.25) O13"(0.25)
 O14"(0.25) O1(0.6) H1D(0.6) H1E(0.6) O3WS(0.5) H3WA(0.5) H3WB(0.5) O4WS(0.5)
 H4WA(0.5) H4WB(0.5) O2(0.4) H2D(0.4) H2E(0.4) Zn4A(0.25) O3WT(0.25) H3WC(0.25)
 H3WD(0.25) O4WT(0.25) H4WC(0.25) H4WD(0.25) O3(0.25) H3D(0.25) H3E(0.25)
 O4(0.25) H4D(0.25) H4E(0.25)
6.a Everything fixed:
 H6WA, H6WB, H5WA, H5WB, H2WA, H2WB
6.b Riding coordinates:
 O1(H1D,H1E), O4WS(H4WA,H4WB), O2(H2D,H2E), O3(H3D,H3E), O4(H4D,H4E)
6.c Free rotating group:
 O3W(H3WE,H3WF), O1W(H1WC,H1WD), O4W(H4WE,H4WF)
6.d Rotating group:
 O1WS(H1WA,H1WB), O3WS(H3WA,H3WB), O4WT(H4WC,H4WD)
6.e Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C7C(H7CA,H7CB), O3WT(H3WC,H3WD)
6.f Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C3(H3), C4(H4A), C6(H6), N2A(H2A), N4A(H4AA),
 C1A(H1A), C3A(H3A), C4A(H4AB), C6A(H6A), N2B(H2B), N4B(H4B), C1B(H1B),
 C3B(H3B), C4B(H4BA), C6B(H6B), N2C(H2C), N4C(H4C), C1C(H1C), C3C(H3C),
 C4C(H4CA), C6C(H6C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn1 Zn 0.500000 0.000000 0.000000 0.02375(11) Uani 1 2 d S . P . .
Zn2 Zn 0.81752(2) 0.24644(2) 0.50973(2) 0.02194(8) Uani 1 1 d . . . . .
Zn3 Zn 0.81354(2) 0.73612(2) 0.80483(2) 0.02040(8) Uani 1 1 d . . . . .
Zn4 Zn 0.500000 0.500000 1.000000 0.0355(10) Uani 0.5 2 d DS U P A 1
S1 S 0.64092(4) 0.27247(6) 0.38381(5) 0.02563(16) Uani 1 1 d . . . . .
O11 O 0.71778(13) 0.28582(19) 0.42509(16) 0.0340(5) Uani 1 1 d . . . . .
O12 O 0.62432(19) 0.1822(2) 0.3444(2) 0.0364(8) Uani 0.75 1 d . . P B 1
O13 O 0.60987(19) 0.3447(2) 0.3250(2) 0.0359(8) Uani 0.75 1 d . . P B 1
O14 O 0.6156(2) 0.2748(4) 0.4532(3) 0.0446(13) Uani 0.75 1 d . . P B 1
O12" O 0.6009(7) 0.3653(9) 0.3649(8) 0.046(3) Uani 0.25 1 d . . P B 2
O13" O 0.6149(7) 0.2228(13) 0.4302(10) 0.064(5) Uani 0.25 1 d . . P B 2
O14" O 0.6255(7) 0.2354(11) 0.2974(8) 0.060(4) Uani 0.25 1 d . . P B 2
S2 S 0.99976(3) 0.66225(5) 0.85464(4) 0.01672(12) Uani 1 1 d . . . . .
O21 O 0.99945(10) 0.58702(14) 0.91167(12) 0.0193(4) Uani 1 1 d . . . . .
O22 O 0.93676(11) 0.71956(14) 0.83802(13) 0.0211(4) Uani 1 1 d . . . . .
O23 O 0.99762(11) 0.62387(15) 0.77579(12) 0.0227(4) Uani 1 1 d . . . . .
O24 O 1.06341(11) 0.71759(15) 0.89692(13) 0.0216(4) Uani 1 1 d . . . . .
S3 S 0.63559(4) 0.77685(6) 0.74670(5) 0.02834(17) Uani 1 1 d . . . . .
O31 O 0.71211(12) 0.76462(17) 0.78667(15) 0.0301(5) Uani 1 1 d . . . . .
O32 O 0.60850(14) 0.7359(3) 0.6621(2) 0.0539(9) Uani 1 1 d . . . . .
O33 O 0.60475(16) 0.7350(2) 0.7994(2) 0.0475(7) Uani 1 1 d . . . . .
O34 O 0.62175(18) 0.8756(2) 0.73957(18) 0.0506(8) Uani 1 1 d . . . . .
N1 N 0.59542(13) 0.0228(2) 0.09988(15) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.60818(14) -0.0015(2) 0.17931(16) 0.0278(6) Uani 1 1 d . . . . .
H2 H 0.576238 -0.023111 0.195209 0.033 Uiso 1 1 calc R U . . .
N3 N 0.83122(13) 0.16711(16) 0.42536(14) 0.0188(4) Uani 1 1 d . . . . .
N4 N 0.88949(13) 0.11988(17) 0.43587(15) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.927080 0.116265 0.483485 0.027 Uiso 1 1 calc R U . . .
C1 C 0.65709(15) 0.0517(2) 0.10303(18) 0.0224(6) Uani 1 1 d . . . . .
H1 H 0.664192 0.073247 0.055877 0.027 Uiso 1 1 calc R U . . .
C2 C 0.70986(15) 0.0462(2) 0.18418(17) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.67574(17) 0.0115(2) 0.2307(2) 0.0290(7) Uani 1 1 d . . . . .
H3 H 0.696629 -0.001069 0.289160 0.035 Uiso 1 1 calc R U . . .
C4 C 0.78720(15) 0.1557(2) 0.34462(17) 0.0197(5) Uani 1 1 d . . . . .
H4A H 0.741550 0.181632 0.318832 0.024 Uiso 1 1 calc R U . . .
C5 C 0.81765(14) 0.10065(19) 0.30379(17) 0.0178(5) Uani 1 1 d . . . . .
C6 C 0.88296(15) 0.0793(2) 0.36490(18) 0.0217(5) Uani 1 1 d . . . . .
H6 H 0.917307 0.042119 0.357648 0.026 Uiso 1 1 calc R U . . .
C7 C 0.78585(15) 0.0714(2) 0.21338(17) 0.0219(5) Uani 1 1 d . . . . .
H7A H 0.790295 0.121658 0.178085 0.026 Uiso 1 1 calc R U . . .
H7B H 0.812234 0.018400 0.206243 0.026 Uiso 1 1 calc R U . . .
N1A N 0.78833(13) 0.20582(17) 0.59916(15) 0.0218(5) Uani 1 1 d . . . . .
N2A N 0.72247(14) 0.2131(2) 0.59537(17) 0.0276(6) Uani 1 1 d . . . . .
H2A H 0.686175 0.234244 0.551908 0.033 Uiso 1 1 calc R U . . .
N3A N 0.83919(12) -0.13134(17) 0.81040(15) 0.0195(4) Uani 1 1 d . . . . .
N4A N 0.90036(14) -0.09846(19) 0.81318(17) 0.0260(5) Uani 1 1 d . . . . .
H4AA H 0.935649 -0.132571 0.815031 0.031 Uiso 1 1 calc R U . . .
C1A C 0.82722(16) 0.1727(2) 0.67530(18) 0.0214(5) Uani 1 1 d . . . . .
H1A H 0.876236 0.160999 0.696142 0.026 Uiso 1 1 calc R U . . .
C2A C 0.78650(16) 0.1575(2) 0.72012(18) 0.0210(5) Uani 1 1 d . . . . .
C3A C 0.71987(17) 0.1837(2) 0.6667(2) 0.0281(6) Uani 1 1 d . . . . .
H3A H 0.679214 0.181513 0.678234 0.034 Uiso 1 1 calc R U . . .
C4A C 0.79997(16) -0.0581(2) 0.80560(17) 0.0209(5) Uani 1 1 d . . . . .
H4AB H 0.752706 -0.060365 0.799800 0.025 Uiso 1 1 calc R U . . .
C5A C 0.83688(16) 0.0223(2) 0.81015(18) 0.0215(5) Uani 1 1 d . . . . .
C6A C 0.90060(17) -0.0070(2) 0.8128(2) 0.0274(6) Uani 1 1 d . . . . .
H6A H 0.937948 0.030856 0.814023 0.033 Uiso 1 1 calc R U . . .
C7A C 0.81161(17) 0.1184(2) 0.80691(18) 0.0241(6) Uani 1 1 d . . . . .
H7AA H 0.850370 0.156508 0.846082 0.029 Uiso 1 1 calc R U . . .
H7AB H 0.772738 0.119856 0.825449 0.029 Uiso 1 1 calc R U . . .
N1B N 0.84821(13) 0.37655(17) 0.51941(15) 0.0213(5) Uani 1 1 d . . . . .
N2B N 0.91090(14) 0.40812(18) 0.52351(17) 0.0247(5) Uani 1 1 d D . . . .
H2B H 0.946726 0.373430 0.528235 0.030 Uiso 1 1 calc R U . . .
N3B N 0.78887(13) 0.68706(17) 0.69050(15) 0.0205(5) Uani 1 1 d . . . . .
N4B N 0.72238(13) 0.68567(19) 0.63030(16) 0.0237(5) Uani 1 1 d . . . . .
H4B H 0.684519 0.697394 0.638892 0.028 Uiso 1 1 calc R U . . .
C1B C 0.80881(16) 0.4503(2) 0.51074(19) 0.0224(6) Uani 1 1 d . . . . .
H1B H 0.761236 0.448685 0.503807 0.027 Uiso 1 1 calc R U . . .
C2B C 0.84544(16) 0.52968(19) 0.51300(18) 0.0205(5) Uani 1 1 d . . . . .
C3B C 0.91046(17) 0.5000(2) 0.51933(19) 0.0250(6) Uani 1 1 d . . . . .
H3B H 0.947942 0.537545 0.520514 0.030 Uiso 1 1 calc R U . . .
C4B C 0.83058(15) 0.66629(19) 0.65164(18) 0.0203(5) Uani 1 1 d . . . . .
H4BA H 0.880360 0.662310 0.678552 0.024 Uiso 1 1 calc R U . . .
C5B C 0.79087(15) 0.65136(19) 0.56639(17) 0.0193(5) Uani 1 1 d . . . . .
C6B C 0.72227(16) 0.6639(2) 0.55549(18) 0.0244(6) Uani 1 1 d . . . . .
H6B H 0.681887 0.658091 0.504090 0.029 Uiso 1 1 calc R U . . .
C7B C 0.81846(17) 0.6258(2) 0.50274(18) 0.0225(6) Uani 1 1 d . . . . .
H7BA H 0.856940 0.668007 0.507589 0.027 Uiso 1 1 calc R U . . .
H7BB H 0.780477 0.632982 0.445870 0.027 Uiso 1 1 calc R U . . .
N1C N 0.82856(13) 0.66241(16) 0.90693(15) 0.0191(4) Uani 1 1 d . . . . .
N2C N 0.88861(13) 0.62021(18) 0.95718(16) 0.0228(5) Uani 1 1 d . . . . .
H2C H 0.926149 0.615781 0.946428 0.027 Uiso 1 1 calc R U . . .
N3C N 0.60333(19) 0.5058(3) 1.0140(2) 0.0475(8) Uani 1 1 d D . . . .
N4C N 0.62695(18) 0.4566(2) 0.9665(2) 0.0400(7) Uani 1 1 d . . . . .
H4C H 0.601435 0.416211 0.929188 0.048 Uiso 1 1 calc R U . . .
C1C C 0.78488(16) 0.6541(2) 0.94577(18) 0.0213(5) Uani 1 1 d . . . . .
H1C H 0.738342 0.677440 0.924861 0.026 Uiso 1 1 calc R U . . .
C2C C 0.81758(16) 0.6064(2) 1.02100(18) 0.0212(5) Uani 1 1 d . . . . .
C3C C 0.88363(17) 0.5858(2) 1.02584(19) 0.0254(6) Uani 1 1 d . . . . .
H3C H 0.919216 0.553151 1.069785 0.030 Uiso 1 1 calc R U . . .
C4C C 0.6589(2) 0.5559(3) 1.0622(3) 0.0497(11) Uani 1 1 d . . . . .
H4CA H 0.658811 0.596741 1.104366 0.060 Uiso 1 1 calc R U . . .
C5C C 0.71642(19) 0.5414(2) 1.0438(2) 0.0305(6) Uani 1 1 d . . . . .
C6C C 0.6938(2) 0.4759(3) 0.9823(2) 0.0360(7) Uani 1 1 d . . . . .
H6C H 0.720809 0.449143 0.955703 0.043 Uiso 1 1 calc R U . . .
C7C C 0.78757(18) 0.5841(2) 1.08358(19) 0.0270(6) Uani 1 1 d . . . . .
H7CA H 0.819838 0.541874 1.126240 0.032 Uiso 1 1 calc R U . . .
H7CB H 0.784362 0.640639 1.112656 0.032 Uiso 1 1 calc R U . . .
O6W O 1.01027(13) 0.18832(17) 0.99221(15) 0.0318(5) Uani 1 1 d . . . . .
H6WA H 0.999160 0.213310 0.942030 0.048 Uiso 1 1 d . U . . .
H6WB H 1.036580 0.231750 1.034520 0.048 Uiso 1 1 d . U . . .
O5W O 0.52438(13) 0.57788(19) 0.76041(16) 0.0366(6) Uani 1 1 d . . . . .
H5WA H 0.483040 0.596340 0.724940 0.055 Uiso 1 1 d . U . . .
H5WB H 0.556370 0.617060 0.766440 0.055 Uiso 1 1 d . U . . .
O1WS O 0.44836(14) 0.0687(2) 0.06425(16) 0.0390(6) Uani 1 1 d . . . . .
H1WA H 0.478432 0.102237 0.104164 0.059 Uiso 1 1 d R U . . .
H1WB H 0.433361 0.029314 0.090739 0.059 Uiso 1 1 d R U . . .
O2WS O 0.50606(13) 0.12783(19) -0.05670(17) 0.0385(6) Uani 1 1 d D . . . .
H2WA H 0.469480 0.157470 -0.088110 0.058 Uiso 1 1 d . U . . .
H2WB H 0.537240 0.156370 -0.073090 0.058 Uiso 1 1 d . U . . .
O3W O 0.9931(2) 0.2555(2) 0.83925(18) 0.0481(8) Uani 1 1 d G . . . .
H3WE H 0.997943 0.212741 0.807585 0.072 Uiso 1 1 d G U . . .
H3WF H 0.989412 0.305397 0.810834 0.072 Uiso 1 1 d G U . . .
O1W O 0.65215(16) 0.5209(2) 0.38384(18) 0.0427(6) Uani 1 1 d G . . . .
H1WC H 0.647440 0.464338 0.367478 0.064 Uiso 1 1 d G U . . .
H1WD H 0.647868 0.551945 0.339678 0.064 Uiso 1 1 d G U . . .
O4W O 0.97270(18) 0.4278(2) 0.73979(19) 0.0474(7) Uani 1 1 d G . . . .
H4WE H 0.984324 0.485126 0.744894 0.071 Uiso 1 1 d G U . . .
H4WF H 0.954629 0.417964 0.685988 0.071 Uiso 1 1 d DG U . . .
O1 O 0.5112(2) 0.3260(4) 0.6964(3) 0.0466(13) Uani 0.6 1 d . . P C 3
H1D H 0.550385 0.317129 0.740194 0.070 Uiso 0.6 1 d R U P C 3
H1E H 0.486925 0.276629 0.692534 0.070 Uiso 0.6 1 d R U P C 3
O3WS O 0.5402(3) 0.4802(4) 1.1396(3) 0.0349(11) Uani 0.5 1 d D . P A 1
H3WA H 0.549473 0.422529 1.151590 0.052 Uiso 0.5 1 d R U P A 1
H3WB H 0.506857 0.492423 1.156008 0.052 Uiso 0.5 1 d R U P A 1
O4WS O 0.5046(3) 0.6330(4) 1.0323(4) 0.0412(11) Uani 0.5 1 d D . P A 1
H4WA H 0.482418 0.671495 0.992290 0.062 Uiso 0.5 1 d DR U P A 1
H4WB H 0.523207 0.666536 1.077150 0.062 Uiso 0.5 1 d DR U P A 1
O2 O 0.5082(4) 0.2731(6) 0.6554(5) 0.0468(18) Uani 0.4 1 d . . P D 2
H2D H 0.531298 0.259968 0.708289 0.070 Uiso 0.4 1 d R U P D 2
H2E H 0.490728 0.221398 0.631879 0.070 Uiso 0.4 1 d R U P D 2
Zn4A Zn 0.4897(3) 0.5243(4) 0.9862(4) 0.0336(9) Uani 0.25 1 d D U P A 2
O3WT O 0.5179(5) 0.5322(8) 1.1210(6) 0.0321(18) Uani 0.25 1 d D U P A 2
H3WC H 0.562030 0.562553 1.158504 0.039 Uiso 0.25 1 calc R U P A 2
H3WD H 0.482478 0.518333 1.143432 0.039 Uiso 0.25 1 calc R U P A 2
O4WT O 0.4852(6) 0.6625(7) 0.9797(8) 0.044(2) Uani 0.25 1 d D U P A 2
H4WC H 0.466647 0.685874 0.926515 0.066 Uiso 0.25 1 d R U P A 2
H4WD H 0.455834 0.684219 1.000967 0.066 Uiso 0.25 1 d R U P A 2
O3 O 0.5577(6) 0.2430(8) 0.5803(9) 0.042(3) Uani 0.25 1 d . . P E 3
H3D H 0.548187 0.242197 0.624288 0.063 Uiso 0.25 1 d R U P E 3
H3E H 0.562837 0.300527 0.572008 0.063 Uiso 0.25 1 d R U P E 3
O4 O 0.5630(5) 0.2911(9) 1.1227(8) 0.038(2) Uani 0.25 1 d . . P F 1
H4D H 0.557979 0.313973 1.165818 0.058 Uiso 0.25 1 d R U P F 1
H4E H 0.572159 0.233743 1.135088 0.058 Uiso 0.25 1 d R U P F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 180.0 . 3_655 ?
N1 Zn1 O1WS 89.92(10) . . ?
N1 Zn1 O1WS 90.08(10) 3_655 . ?
N1 Zn1 O1WS 90.08(10) . 3_655 ?
N1 Zn1 O1WS 89.92(10) 3_655 3_655 ?
O1WS Zn1 O1WS 180.0 . 3_655 ?
N1 Zn1 O2WS 91.69(10) . . ?
N1 Zn1 O2WS 88.31(10) 3_655 . ?
O1WS Zn1 O2WS 88.19(12) . . ?
O1WS Zn1 O2WS 91.81(12) 3_655 . ?
N1 Zn1 O2WS 88.31(10) . 3_655 ?
N1 Zn1 O2WS 91.69(10) 3_655 3_655 ?
O1WS Zn1 O2WS 91.81(12) . 3_655 ?
O1WS Zn1 O2WS 88.19(12) 3_655 3_655 ?
O2WS Zn1 O2WS 180.0 . 3_655 ?
N1A Zn2 N3 126.26(10) . . ?
N1A Zn2 N1B 114.26(11) . . ?
N3 Zn2 N1B 118.87(10) . . ?
N1A Zn2 O11 95.86(10) . . ?
N3 Zn2 O11 92.40(10) . . ?
N1B Zn2 O11 89.26(10) . . ?
N1A Zn2 O24 88.78(9) . 2_746 ?
N3 Zn2 O24 88.66(9) . 2_746 ?
N1B Zn2 O24 84.49(9) . 2_746 ?
O11 Zn2 O24 173.36(9) . 2_746 ?
N3B Zn3 N1C 125.74(10) . . ?
N3B Zn3 N3A 110.72(10) . 1_565 ?
N1C Zn3 N3A 122.68(10) . 1_565 ?
N3B Zn3 O31 95.40(10) . . ?
N1C Zn3 O31 91.24(10) . . ?
N3A Zn3 O31 92.74(10) 1_565 . ?
N3B Zn3 O22 90.88(9) . . ?
N1C Zn3 O22 88.30(9) . . ?
N3A Zn3 O22 81.30(9) 1_565 . ?
O31 Zn3 O22 172.57(9) . . ?
O4WS Zn4 O4WS 180.00(8) . 3_667 ?
O4WS Zn4 N3C 90.02(18) . . ?
O4WS Zn4 N3C 89.99(18) 3_667 . ?
O4WS Zn4 N3C 89.98(18) . 3_667 ?
O4WS Zn4 N3C 90.01(18) 3_667 3_667 ?
N3C Zn4 N3C 180.0(2) . 3_667 ?
O4WS Zn4 O3WS 82.4(2) . . ?
O4WS Zn4 O3WS 97.6(2) 3_667 . ?
N3C Zn4 O3WS 88.37(17) . . ?
N3C Zn4 O3WS 91.63(17) 3_667 . ?
O4WS Zn4 O3WS 97.6(2) . 3_667 ?
O4WS Zn4 O3WS 82.4(2) 3_667 3_667 ?
N3C Zn4 O3WS 91.63(17) . 3_667 ?
N3C Zn4 O3WS 88.37(17) 3_667 3_667 ?
O3WS Zn4 O3WS 180.0(3) . 3_667 ?
O13 S1 O12 112.4(2) . . ?
O13" S1 O11 113.6(5) . . ?
O13 S1 O11 109.44(19) . . ?
O12 S1 O11 110.41(18) . . ?
O13 S1 O14 110.8(2) . . ?
O12 S1 O14 107.7(3) . . ?
O11 S1 O14 105.8(2) . . ?
O13" S1 O14" 115.5(11) . . ?
O11 S1 O14" 106.2(5) . . ?
O13" S1 O12" 106.6(10) . . ?
O11 S1 O12" 111.5(5) . . ?
O14" S1 O12" 103.1(8) . . ?
S1 O11 Zn2 151.58(18) . . ?
O24 S2 O23 110.80(13) . . ?
O24 S2 O22 109.26(13) . . ?
O23 S2 O22 110.47(12) . . ?
O24 S2 O21 108.93(12) . . ?
O23 S2 O21 109.66(13) . . ?
O22 S2 O21 107.67(12) . . ?
S2 O22 Zn3 151.32(13) . . ?
S2 O24 Zn2 156.07(14) . 2_756 ?
O33 S3 O31 108.93(18) . . ?
O33 S3 O34 110.20(19) . . ?
O31 S3 O34 107.32(18) . . ?
O33 S3 O32 112.04(19) . . ?
O31 S3 O32 108.71(15) . . ?
O34 S3 O32 109.5(2) . . ?
S3 O31 Zn3 161.96(17) . . ?
C1 N1 N2 105.2(2) . . ?
C1 N1 Zn1 131.7(2) . . ?
N2 N1 Zn1 122.7(2) . . ?
C3 N2 N1 111.1(3) . . ?
C3 N2 H2 124.4 . . ?
N1 N2 H2 124.4 . . ?
C4 N3 N4 105.6(2) . . ?
C4 N3 Zn2 127.5(2) . . ?
N4 N3 Zn2 126.69(18) . . ?
C6 N4 N3 111.3(2) . . ?
C6 N4 H4 124.4 . . ?
N3 N4 H4 124.4 . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 103.7(3) . . ?
C3 C2 C7 128.4(3) . . ?
C1 C2 C7 127.9(3) . . ?
N2 C3 C2 108.3(3) . . ?
N2 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
N3 C4 C5 110.6(2) . . ?
N3 C4 H4A 124.7 . . ?
C5 C4 H4A 124.7 . . ?
C6 C5 C4 104.4(2) . . ?
C6 C5 C7 128.2(3) . . ?
C4 C5 C7 127.4(2) . . ?
N4 C6 C5 108.1(3) . . ?
N4 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
C2 C7 C5 112.1(2) . . ?
C2 C7 H7A 109.2 . . ?
C5 C7 H7A 109.2 . . ?
C2 C7 H7B 109.2 . . ?
C5 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C1A N1A N2A 105.5(2) . . ?
C1A N1A Zn2 129.5(2) . . ?
N2A N1A Zn2 124.85(19) . . ?
C3A N2A N1A 111.0(3) . . ?
C3A N2A H2A 124.5 . . ?
N1A N2A H2A 124.5 . . ?
C4A N3A N4A 105.2(2) . . ?
C4A N3A Zn3 129.3(2) . 1_545 ?
N4A N3A Zn3 125.3(2) . 1_545 ?
C6A N4A N3A 111.3(3) . . ?
C6A N4A H4AA 124.3 . . ?
N3A N4A H4AA 124.3 . . ?
N1A C1A C2A 111.0(3) . . ?
N1A C1A H1A 124.5 . . ?
C2A C1A H1A 124.5 . . ?
C3A C2A C1A 104.7(3) . . ?
C3A C2A C7A 129.0(3) . . ?
C1A C2A C7A 126.2(3) . . ?
N2A C3A C2A 107.8(3) . . ?
N2A C3A H3A 126.1 . . ?
C2A C3A H3A 126.1 . . ?
N3A C4A C5A 111.6(3) . . ?
N3A C4A H4AB 124.2 . . ?
C5A C4A H4AB 124.2 . . ?
C6A C5A C4A 104.0(3) . . ?
C6A C5A C7A 127.8(3) . . ?
C4A C5A C7A 128.1(3) . . ?
N4A C6A C5A 107.8(3) . . ?
N4A C6A H6A 126.1 . . ?
C5A C6A H6A 126.1 . . ?
C5A C7A C2A 111.7(2) . . ?
C5A C7A H7AA 109.3 . . ?
C2A C7A H7AA 109.3 . . ?
C5A C7A H7AB 109.3 . . ?
C2A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 108.0 . . ?
C1B N1B N2B 105.4(2) . . ?
C1B N1B Zn2 127.3(2) . . ?
N2B N1B Zn2 126.65(19) . . ?
C3B N2B N1B 110.6(3) . . ?
C3B N2B H2B 124.7 . . ?
N1B N2B H2B 124.7 . . ?
C4B N3B N4B 105.9(2) . . ?
C4B N3B Zn3 129.7(2) . . ?
N4B N3B Zn3 123.20(19) . . ?
C6B N4B N3B 110.5(2) . . ?
C6B N4B H4B 124.7 . . ?
N3B N4B H4B 124.7 . . ?
N1B C1B C2B 111.9(3) . . ?
N1B C1B H1B 124.0 . . ?
C2B C1B H1B 124.0 . . ?
C1B C2B C3B 104.4(3) . . ?
C1B C2B C7B 127.7(3) . . ?
C3B C2B C7B 127.7(3) . . ?
N2B C3B C2B 107.6(3) . . ?
N2B C3B H3B 126.2 . . ?
C2B C3B H3B 126.2 . . ?
N3B C4B C5B 110.7(3) . . ?
N3B C4B H4BA 124.7 . . ?
C5B C4B H4BA 124.7 . . ?
C6B C5B C4B 104.7(2) . . ?
C6B C5B C7B 128.8(3) . . ?
C4B C5B C7B 126.4(3) . . ?
N4B C6B C5B 108.1(3) . . ?
N4B C6B H6B 125.9 . . ?
C5B C6B H6B 125.9 . . ?
C5B C7B C2B 112.8(2) . . ?
C5B C7B H7BA 109.0 . . ?
C2B C7B H7BA 109.0 . . ?
C5B C7B H7BB 109.0 . . ?
C2B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C1C N1C N2C 105.7(2) . . ?
C1C N1C Zn3 127.5(2) . . ?
N2C N1C Zn3 126.33(19) . . ?
C3C N2C N1C 111.2(2) . . ?
C3C N2C H2C 124.4 . . ?
N1C N2C H2C 124.4 . . ?
N4C N3C C4C 104.0(3) . . ?
N4C N3C Zn4A 119.1(3) . 3_667 ?
C4C N3C Zn4A 135.6(3) . 3_667 ?
N4C N3C Zn4 122.4(2) . . ?
C4C N3C Zn4 133.4(3) . . ?
N4C N3C Zn4A 124.1(3) . . ?
C4C N3C Zn4A 129.6(4) . . ?
Zn4A N3C Zn4A 22.8(3) 3_667 . ?
C6C N4C N3C 112.2(3) . . ?
C6C N4C H4C 123.9 . . ?
N3C N4C H4C 123.9 . . ?
N1C C1C C2C 110.5(3) . . ?
N1C C1C H1C 124.7 . . ?
C2C C1C H1C 124.7 . . ?
C3C C2C C1C 104.9(3) . . ?
C3C C2C C7C 127.7(3) . . ?
C1C C2C C7C 127.4(3) . . ?
N2C C3C C2C 107.7(3) . . ?
N2C C3C H3C 126.1 . . ?
C2C C3C H3C 126.1 . . ?
N3C C4C C5C 112.2(4) . . ?
N3C C4C H4CA 123.9 . . ?
C5C C4C H4CA 123.9 . . ?
C6C C5C C4C 103.8(3) . . ?
C6C C5C C7C 127.9(3) . . ?
C4C C5C C7C 128.2(3) . . ?
N4C C6C C5C 107.7(3) . . ?
N4C C6C H6C 126.2 . . ?
C5C C6C H6C 126.2 . . ?
C5C C7C C2C 112.6(3) . . ?
C5C C7C H7CA 109.1 . . ?
C2C C7C H7CA 109.1 . . ?
C5C C7C H7CB 109.1 . . ?
C2C C7C H7CB 109.1 . . ?
H7CA C7C H7CB 107.8 . . ?
H6WA O6W H6WB 108.7 . . ?
H5WA O5W H5WB 111.9 . . ?
Zn1 O1WS H1WA 109.8 . . ?
Zn1 O1WS H1WB 109.8 . . ?
H1WA O1WS H1WB 104.2 . . ?
Zn1 O2WS H2WA 122.3 . . ?
Zn1 O2WS H2WB 136.8 . . ?
H2WA O2WS H2WB 97.4 . . ?
H3WE O3W H3WF 104.5 . . ?
H1WC O1W H1WD 104.6 . . ?
H4WE O4W H4WF 104.5 . . ?
H1D O1 H1E 104.6 . . ?
Zn4 O3WS H3WA 109.5 . . ?
Zn4 O3WS H3WB 109.8 . . ?
H3WA O3WS H3WB 104.3 . . ?
Zn4 O4WS H4WA 116.9 . . ?
Zn4 O4WS H4WB 138.6 . . ?
H4WA O4WS H4WB 104.5 . . ?
H2D O2 H2E 104.5 . . ?
Zn4A Zn4A O3WT 90.5(10) 3_667 3_667 ?
N3C Zn4A O3WT 101.8(4) 3_667 3_667 ?
Zn4A Zn4A O4WT 148.5(11) 3_667 . ?
N3C Zn4A O4WT 101.5(4) 3_667 . ?
O3WT Zn4A O4WT 112.2(6) 3_667 . ?
Zn4A Zn4A O3WT 66.0(9) 3_667 . ?
N3C Zn4A O3WT 81.0(4) 3_667 . ?
O3WT Zn4A O3WT 156.5(3) 3_667 . ?
O4WT Zn4A O3WT 89.7(5) . . ?
Zn4A Zn4A N3C 62.7(8) 3_667 . ?
N3C Zn4A N3C 157.2(3) 3_667 . ?
O3WT Zn4A N3C 79.7(4) 3_667 . ?
O4WT Zn4A N3C 98.9(4) . . ?
O3WT Zn4A N3C 88.9(4) . . ?
Zn4A O3WT Zn4A 23.5(3) 3_667 . ?
Zn4A O3WT H3WC 120.2 3_667 . ?
Zn4A O3WT H3WC 120.2 . . ?
Zn4A O3WT H3WD 120.2 3_667 . ?
Zn4A O3WT H3WD 120.2 . . ?
H3WC O3WT H3WD 118.2 . . ?
Zn4A O4WT H4WC 115.0 . . ?
Zn4A O4WT H4WD 110.8 . . ?
H4WC O4WT H4WD 102.2 . . ?
H3D O3 H3E 104.5 . . ?
H4D O4 H4E 104.5 . . ?
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
Zn1 N1 2.066(2) . ?
Zn1 N1 2.066(2) 3_655 ?
Zn1 O1WS 2.106(2) . ?
Zn1 O1WS 2.106(2) 3_655 ?
Zn1 O2WS 2.149(3) . ?
Zn1 O2WS 2.149(3) 3_655 ?
Zn2 N1A 1.989(3) . ?
Zn2 N3 1.990(2) . ?
Zn2 N1B 1.999(3) . ?
Zn2 O11 2.080(2) . ?
Zn2 O24 2.384(2) 2_746 ?
Zn3 N3B 1.983(2) . ?
Zn3 N1C 1.999(2) . ?
Zn3 N3A 2.009(2) 1_565 ?
Zn3 O31 2.051(2) . ?
Zn3 O22 2.405(2) . ?
Zn4 O4WS 2.023(6) . ?
Zn4 O4WS 2.023(6) 3_667 ?
Zn4 N3C 2.070(3) . ?
Zn4 N3C 2.070(3) 3_667 ?
Zn4 O3WS 2.249(5) . ?
Zn4 O3WS 2.249(5) 3_667 ?
S1 O13" 1.358(13) . ?
S1 O13 1.432(3) . ?
S1 O12 1.467(3) . ?
S1 O11 1.477(3) . ?
S1 O14 1.511(4) . ?
S1 O14" 1.511(12) . ?
S1 O12" 1.560(12) . ?
S2 O24 1.471(2) . ?
S2 O23 1.473(2) . ?
S2 O22 1.485(2) . ?
S2 O21 1.489(2) . ?
S3 O33 1.458(3) . ?
S3 O31 1.468(2) . ?
S3 O34 1.473(3) . ?
S3 O32 1.477(3) . ?
N1 C1 1.335(4) . ?
N1 N2 1.350(4) . ?
N2 C3 1.338(4) . ?
N2 H2 0.8800 . ?
N3 C4 1.341(3) . ?
N3 N4 1.345(3) . ?
N4 C6 1.332(4) . ?
N4 H4 0.8800 . ?
C1 C2 1.396(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 C7 1.499(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(4) . ?
C5 C7 1.504(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N1A C1A 1.334(4) . ?
N1A N2A 1.353(4) . ?
N2A C3A 1.341(4) . ?
N2A H2A 0.8800 . ?
N3A C4A 1.333(4) . ?
N3A N4A 1.347(3) . ?
N4A C6A 1.342(4) . ?
N4A H4AA 0.8800 . ?
C1A C2A 1.390(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.373(4) . ?
C2A C7A 1.501(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(4) . ?
C4A H4AB 0.9500 . ?
C5A C6A 1.380(4) . ?
C5A C7A 1.499(4) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
N1B C1B 1.329(4) . ?
N1B N2B 1.362(4) . ?
N2B C3B 1.350(4) . ?
N2B H2B 0.8800 . ?
N3B C4B 1.341(4) . ?
N3B N4B 1.354(3) . ?
N4B C6B 1.346(4) . ?
N4B H4B 0.8800 . ?
C1B C2B 1.385(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.386(4) . ?
C2B C7B 1.502(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(4) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.377(4) . ?
C5B C7B 1.496(4) . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
N1C C1C 1.348(4) . ?
N1C N2C 1.349(3) . ?
N2C C3C 1.345(4) . ?
N2C H2C 0.8800 . ?
N3C N4C 1.338(5) . ?
N3C C4C 1.339(5) . ?
N3C Zn4A 1.991(8) 3_667 ?
N3C Zn4A 2.233(7) . ?
N4C C6C 1.337(5) . ?
N4C H4C 0.8800 . ?
C1C C2C 1.395(4) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.380(4) . ?
C2C C7C 1.504(4) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.382(5) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.373(5) . ?
C5C C7C 1.494(5) . ?
C6C H6C 0.9500 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
O6W H6WA 0.8891 . ?
O6W H6WB 0.9597 . ?
O5W H5WA 0.8733 . ?
O5W H5WB 0.8541 . ?
O1WS H1WA 0.8736 . ?
O1WS H1WB 0.8749 . ?
O2WS H2WA 0.8537 . ?
O2WS H2WB 0.9135 . ?
O3W H3WE 0.8699 . ?
O3W H3WF 0.8702 . ?
O1W H1WC 0.8702 . ?
O1W H1WD 0.8689 . ?
O4W H4WE 0.8698 . ?
O4W H4WF 0.8697 . ?
O1 H1D 0.8695 . ?
O1 H1E 0.8706 . ?
O3WS H3WA 0.8738 . ?
O3WS H3WB 0.8738 . ?
O4WS H4WA 0.8700 . ?
O4WS H4WB 0.8699 . ?
O2 H2D 0.8702 . ?
O2 H2E 0.8694 . ?
Zn4A Zn4A 0.870(11) 3_667 ?
Zn4A O3WT 1.996(12) 3_667 ?
Zn4A O4WT 2.030(11) . ?
Zn4A O3WT 2.184(10) . ?
O3WT H3WC 0.9900 . ?
O3WT H3WD 0.9900 . ?
O4WT H4WC 0.9140 . ?
O4WT H4WD 0.8967 . ?
O3 H3D 0.8696 . ?
O3 H3E 0.8701 . ?
O4 H4D 0.8698 . ?
O4 H4E 0.8702 . ?
