#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/51/1515198.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_1515198
loop_
_publ_author_name
'Sattler, Wesley'
'Parkin, Gerard'
_publ_section_title
;
 Structural characterization of zinc bicarbonate compounds relevant to the
 mechanism of action of carbonic anhydrase
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2015
_journal_paper_doi               10.1039/c2sc20167d
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C40.75 H36 N6 O2 S6 Zn2'
_chemical_formula_weight         964.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.590(3)
_cell_angle_beta                 96.263(3)
_cell_angle_gamma                107.390(3)
_cell_formula_units_Z            4
_cell_length_a                   12.632(3)
_cell_length_b                   15.474(3)
_cell_length_c                   22.903(5)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.31
_cell_volume                     4225.2(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1479
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67413
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1978
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.930
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         25729
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+2.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                11732
_reflns_number_total             25729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20167d.txt
_cod_data_source_block           znns10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4225.4(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515198
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.94024(5) 1.14168(4) 0.26212(3) 0.02181(14) Uani 1 1 d . . .
O1 O 0.8979(3) 1.2621(2) 0.26805(17) 0.0293(9) Uani 1 1 d D . .
H11 H 0.847(3) 1.272(4) 0.283(2) 0.035 Uiso 1 1 d D . .
N1 N 0.9213(4) 1.1153(3) 0.34993(18) 0.0297(11) Uani 1 1 d . . .
C1 C 0.9828(4) 1.0117(3) 0.2527(2) 0.0246(12) Uani 1 1 d . . .
S1 S 1.00383(16) 0.97639(12) 0.32546(6) 0.0433(4) Uani 1 1 d . . .
Zn2 Zn 1.03259(5) 1.35097(4) 0.24598(3) 0.02033(14) Uani 1 1 d . . .
O2 O 1.0738(3) 1.2322(2) 0.24111(18) 0.0309(9) Uani 1 1 d D . .
H21 H 1.138(2) 1.230(4) 0.243(3) 0.037 Uiso 1 1 d D . .
N2 N 0.7910(4) 1.0694(3) 0.20735(18) 0.0249(10) Uani 1 1 d . . .
C2 C 0.9894(4) 1.4793(3) 0.2481(2) 0.0203(11) Uani 1 1 d . . .
N3 N 1.0972(4) 0.8725(3) 0.24023(18) 0.0243(10) Uani 1 1 d . . .
S2 S 0.87109(12) 0.92602(9) 0.20844(7) 0.0322(3) Uani 1 1 d . . .
Zn3 Zn 0.87522(5) 0.45589(4) 0.50621(2) 0.02030(14) Uani 1 1 d . . .
S3 S 1.10562(11) 1.04222(9) 0.21806(6) 0.0234(3) Uani 1 1 d . . .
O3 O 0.9749(3) 0.4731(3) 0.44497(15) 0.0264(9) Uani 1 1 d D . .
H31 H 0.955(4) 0.475(4) 0.4106(11) 0.032 Uiso 1 1 d D . .
C3 C 0.7029(4) 0.3807(3) 0.4667(2) 0.0224(11) Uani 1 1 d . . .
Zn4 Zn 0.87524(5) 0.95174(4) 0.00471(3) 0.02332(15) Uani 1 1 d . . .
O4 O 1.0236(3) 1.0214(3) 0.05535(15) 0.0328(10) Uani 1 1 d D . .
H41 H 1.042(5) 1.027(4) 0.0899(10) 0.039 Uiso 1 1 d D . .
S4 S 0.94611(12) 1.49795(9) 0.17381(6) 0.0251(3) Uani 1 1 d . . .
C4 C 0.7073(4) 0.8756(3) -0.0413(2) 0.0217(11) Uani 1 1 d . . .
N4 N 1.0500(3) 1.3714(3) 0.15581(18) 0.0219(9) Uani 1 1 d . . .
N5 N 1.1776(3) 1.4248(3) 0.30206(18) 0.0230(9) Uani 1 1 d . . .
S5 S 1.10963(11) 1.57107(8) 0.28094(6) 0.0236(3) Uani 1 1 d . . .
S6 S 0.87888(10) 1.45990(8) 0.29207(5) 0.0203(3) Uani 1 1 d . . .
N6 N 0.8821(3) 1.6249(3) 0.26029(18) 0.0229(9) Uani 1 1 d . . .
S11 S 0.64151(11) 0.29255(9) 0.51196(6) 0.0260(3) Uani 1 1 d . . .
N11 N 0.8621(4) 0.3357(3) 0.55099(18) 0.0239(10) Uani 1 1 d . . .
C11 C 0.9465(6) 1.0439(4) 0.3706(2) 0.0403(16) Uani 1 1 d . . .
C12 C 0.9292(6) 1.0174(5) 0.4273(3) 0.0544(19) Uani 1 1 d . . .
H12A H 0.9458 0.9650 0.4401 0.065 Uiso 1 1 calc R . .
C13 C 0.8866(7) 1.0710(5) 0.4643(3) 0.062(2) Uani 1 1 d . . .
H13A H 0.8754 1.0564 0.5033 0.075 Uiso 1 1 calc R . .
C14 C 0.8612(6) 1.1451(5) 0.4433(3) 0.056(2) Uani 1 1 d . . .
H14A H 0.8322 1.1822 0.4676 0.067 Uiso 1 1 calc R . .
C15 C 0.8786(5) 1.1642(4) 0.3867(3) 0.0375(15) Uani 1 1 d . . .
H15A H 0.8595 1.2147 0.3724 0.045 Uiso 1 1 calc R . .
S21 S 0.61766(10) 0.45496(9) 0.46046(6) 0.0256(3) Uani 1 1 d . . .
N21 N 0.8115(4) 0.5689(3) 0.5186(2) 0.0297(11) Uani 1 1 d . . .
C21 C 0.7735(4) 0.9823(3) 0.1883(2) 0.0240(11) Uani 1 1 d . . .
C22 C 0.6756(5) 0.9316(4) 0.1505(2) 0.0354(14) Uani 1 1 d . . .
H22A H 0.6657 0.8705 0.1359 0.043 Uiso 1 1 calc R . .
C23 C 0.5952(5) 0.9718(4) 0.1352(3) 0.0392(15) Uani 1 1 d . . .
H23A H 0.5279 0.9383 0.1107 0.047 Uiso 1 1 calc R . .
C24 C 0.6126(5) 1.0614(4) 0.1555(3) 0.0404(15) Uani 1 1 d . . .
H24A H 0.5576 1.0905 0.1456 0.048 Uiso 1 1 calc R . .
C25 C 0.7106(5) 1.1074(4) 0.1903(2) 0.0341(14) Uani 1 1 d . . .
H25A H 0.7231 1.1696 0.2032 0.041 Uiso 1 1 calc R . .
S31 S 0.72044(11) 0.33357(9) 0.39640(6) 0.0235(3) Uani 1 1 d . . .
C31 C 1.1539(4) 0.9445(3) 0.2162(2) 0.0223(11) Uani 1 1 d . . .
N31 N 0.4946(4) 0.2648(3) 0.3868(2) 0.0355(12) Uani 1 1 d . . .
C32 C 1.2504(5) 0.9496(4) 0.1907(3) 0.0374(15) Uani 1 1 d . . .
H32A H 1.2867 1.0018 0.1723 0.045 Uiso 1 1 calc R . .
C33 C 1.2911(5) 0.8779(4) 0.1927(3) 0.0483(18) Uani 1 1 d . . .
H33A H 1.3583 0.8803 0.1769 0.058 Uiso 1 1 calc R . .
C34 C 1.2342(5) 0.8003(4) 0.2182(3) 0.0369(14) Uani 1 1 d . . .
H34A H 1.2607 0.7491 0.2197 0.044 Uiso 1 1 calc R . .
C35 C 1.1379(5) 0.8014(4) 0.2409(2) 0.0283(12) Uani 1 1 d . . .
H35A H 1.0981 0.7491 0.2580 0.034 Uiso 1 1 calc R . .
C41 C 1.0014(4) 1.4281(3) 0.1303(2) 0.0244(11) Uani 1 1 d . . .
S42 S 0.62378(11) 0.95027(9) -0.04949(6) 0.0268(3) Uani 1 1 d . . .
N42 N 0.8016(4) 1.0548(3) 0.02587(19) 0.0274(10) Uani 1 1 d . . .
C42 C 0.9967(6) 1.4360(4) 0.0698(2) 0.0402(16) Uani 1 1 d . . .
H42A H 0.9603 1.4754 0.0524 0.048 Uiso 1 1 calc R . .
C43 C 1.0449(6) 1.3863(5) 0.0358(3) 0.0512(19) Uani 1 1 d . . .
H43A H 1.0407 1.3895 -0.0057 0.061 Uiso 1 1 calc R . .
C44 C 1.0993(6) 1.3319(4) 0.0627(3) 0.0451(17) Uani 1 1 d . . .
H44A H 1.1367 1.2992 0.0404 0.054 Uiso 1 1 calc R . .
C45 C 1.0994(5) 1.3252(4) 0.1218(2) 0.0331(13) Uani 1 1 d . . .
H45A H 1.1360 1.2862 0.1398 0.040 Uiso 1 1 calc R . .
C51 C 1.2027(4) 1.5148(3) 0.3104(2) 0.0232(11) Uani 1 1 d . . .
S52 S 0.64150(11) 0.78495(10) 0.00134(6) 0.0268(3) Uani 1 1 d . . .
N52 N 0.8595(4) 0.8312(3) 0.04759(18) 0.0270(10) Uani 1 1 d . . .
C52 C 1.3038(4) 1.5703(4) 0.3437(2) 0.0280(12) Uani 1 1 d . . .
H52A H 1.3189 1.6344 0.3497 0.034 Uiso 1 1 calc R . .
C53 C 1.3796(5) 1.5301(4) 0.3672(2) 0.0338(14) Uani 1 1 d . . .
H53A H 1.4486 1.5661 0.3891 0.041 Uiso 1 1 calc R . .
C54 C 1.3542(5) 1.4353(4) 0.3585(2) 0.0357(14) Uani 1 1 d . . .
H54A H 1.4053 1.4060 0.3747 0.043 Uiso 1 1 calc R . .
C55 C 1.2539(5) 1.3857(4) 0.3261(2) 0.0336(14) Uani 1 1 d . . .
H55A H 1.2368 1.3215 0.3201 0.040 Uiso 1 1 calc R . .
C61 C 0.8370(4) 1.5604(3) 0.2943(2) 0.0206(11) Uani 1 1 d . . .
S62 S 0.73529(10) 0.83364(9) -0.11028(6) 0.0228(3) Uani 1 1 d . . .
N62 N 0.5096(3) 0.7637(3) -0.13125(19) 0.0273(10) Uani 1 1 d . . .
C62 C 0.7595(5) 1.5683(4) 0.3323(2) 0.0306(13) Uani 1 1 d . . .
H62B H 0.7301 1.5217 0.3566 0.037 Uiso 1 1 calc R . .
C63 C 0.7280(5) 1.6453(4) 0.3331(3) 0.0364(14) Uani 1 1 d . . .
H63A H 0.6745 1.6521 0.3577 0.044 Uiso 1 1 calc R . .
C64 C 0.7737(5) 1.7143(4) 0.2982(2) 0.0317(13) Uani 1 1 d . . .
H64A H 0.7532 1.7686 0.2987 0.038 Uiso 1 1 calc R . .
C65 C 0.8494(4) 1.7002(4) 0.2631(2) 0.0268(12) Uani 1 1 d . . .
H65A H 0.8809 1.7466 0.2392 0.032 Uiso 1 1 calc R . .
C71 C 0.7010(4) 1.0492(4) -0.0026(2) 0.0256(12) Uani 1 1 d . . .
C72 C 0.6531(5) 1.1193(4) 0.0046(2) 0.0324(13) Uani 1 1 d . . .
H72A H 0.5822 1.1142 -0.0166 0.039 Uiso 1 1 calc R . .
C73 C 0.7091(6) 1.1948(4) 0.0421(3) 0.0443(16) Uani 1 1 d . . .
H73A H 0.6767 1.2422 0.0479 0.053 Uiso 1 1 calc R . .
C74 C 0.8138(6) 1.2024(4) 0.0717(3) 0.0480(18) Uani 1 1 d . . .
H74A H 0.8548 1.2551 0.0974 0.058 Uiso 1 1 calc R . .
C75 C 0.8567(5) 1.1310(4) 0.0628(3) 0.0412(16) Uani 1 1 d . . .
H75A H 0.9279 1.1354 0.0833 0.049 Uiso 1 1 calc R . .
C81 C 0.7576(5) 0.7702(4) 0.0447(2) 0.0257(12) Uani 1 1 d . . .
C82 C 0.7389(6) 0.6923(4) 0.0753(2) 0.0375(15) Uani 1 1 d . . .
H82A H 0.6658 0.6507 0.0735 0.045 Uiso 1 1 calc R . .
C83 C 0.8278(7) 0.6775(5) 0.1077(3) 0.0474(18) Uani 1 1 d . . .
H83A H 0.8170 0.6258 0.1293 0.057 Uiso 1 1 calc R . .
C84 C 0.9349(6) 0.7388(5) 0.1090(3) 0.0480(19) Uani 1 1 d . . .
H84A H 0.9981 0.7277 0.1298 0.058 Uiso 1 1 calc R . .
C85 C 0.9474(5) 0.8150(4) 0.0798(2) 0.0375(15) Uani 1 1 d . . .
H85A H 1.0198 0.8580 0.0821 0.045 Uiso 1 1 calc R . .
C91 C 0.6069(4) 0.7619(4) -0.1486(2) 0.0243(11) Uani 1 1 d . . .
C92 C 0.6114(5) 0.7043(4) -0.1979(3) 0.0407(16) Uani 1 1 d . . .
H92A H 0.6812 0.7040 -0.2095 0.049 Uiso 1 1 calc R . .
C93 C 0.5117(6) 0.6484(5) -0.2289(3) 0.0517(19) Uani 1 1 d . . .
H93A H 0.5123 0.6094 -0.2626 0.062 Uiso 1 1 calc R . .
C94 C 0.4111(5) 0.6493(4) -0.2108(3) 0.0416(16) Uani 1 1 d . . .
H94A H 0.3417 0.6110 -0.2311 0.050 Uiso 1 1 calc R . .
C95 C 0.4151(5) 0.7078(4) -0.1622(3) 0.0349(14) Uani 1 1 d . . .
H95A H 0.3461 0.7087 -0.1498 0.042 Uiso 1 1 calc R . .
C101 C 0.2372(8) -0.3315(6) 0.0875(4) 0.084(3) Uani 1 1 d D . .
H10A H 0.2717 -0.2787 0.0670 0.126 Uiso 1 1 calc R . .
H10B H 0.1836 -0.3175 0.1114 0.126 Uiso 1 1 calc R . .
H10C H 0.1983 -0.3838 0.0585 0.126 Uiso 1 1 calc R . .
C102 C 0.3269(6) -0.3541(5) 0.1271(3) 0.0514(18) Uani 1 1 d D . .
C103 C 0.3004(6) -0.4272(4) 0.1617(3) 0.0468(17) Uani 1 1 d D . .
H10D H 0.2243 -0.4624 0.1605 0.056 Uiso 1 1 calc R . .
C104 C 0.3809(6) -0.4493(5) 0.1971(3) 0.0494(18) Uani 1 1 d D . .
H10E H 0.3601 -0.5001 0.2194 0.059 Uiso 1 1 calc R . .
C105 C 0.4904(6) -0.3990(5) 0.2007(3) 0.057(2) Uani 1 1 d D . .
H10F H 0.5458 -0.4147 0.2255 0.068 Uiso 1 1 calc R . .
C106 C 0.5215(7) -0.3250(6) 0.1682(4) 0.072(3) Uani 1 1 d D . .
H10G H 0.5979 -0.2895 0.1711 0.086 Uiso 1 1 calc R . .
C107 C 0.4397(7) -0.3028(5) 0.1309(3) 0.065(2) Uani 1 1 d D . .
H10H H 0.4611 -0.2526 0.1082 0.078 Uiso 1 1 calc R . .
C111 C 0.3940(8) 0.0672(7) 0.5181(4) 0.105(3) Uani 1 1 d . . .
H11A H 0.3765 0.0009 0.5113 0.157 Uiso 1 1 calc R . .
H11B H 0.4625 0.0967 0.5014 0.157 Uiso 1 1 calc R . .
H11C H 0.3319 0.0855 0.4990 0.157 Uiso 1 1 calc R . .
C112 C 0.4117(7) 0.0965(7) 0.5860(5) 0.082(3) Uani 1 1 d . . .
C113 C 0.4394(7) 0.1881(6) 0.6100(4) 0.072(2) Uani 1 1 d . . .
H11D H 0.4417 0.2347 0.5845 0.086 Uiso 1 1 calc R . .
C114 C 0.4629(8) 0.2097(7) 0.6699(5) 0.089(3) Uani 1 1 d . . .
H11E H 0.4889 0.2716 0.6859 0.107 Uiso 1 1 calc R . .
C115 C 0.4490(9) 0.1418(7) 0.7065(5) 0.099(3) Uani 1 1 d . . .
H11F H 0.4694 0.1584 0.7478 0.119 Uiso 1 1 calc R . .
C116 C 0.4091(10) 0.0552(7) 0.6878(4) 0.100(4) Uani 1 1 d . . .
H11G H 0.3851 0.0106 0.7143 0.120 Uiso 1 1 calc R . .
C117 C 0.4029(10) 0.0301(7) 0.6265(5) 0.114(4) Uani 1 1 d . . .
H11H H 0.3929 -0.0313 0.6126 0.137 Uiso 1 1 calc R . .
C121 C 0.378(3) 0.558(3) -0.0408(13) 0.16(2) Uani 0.50 1 d PD A -1
H12B H 0.3977 0.5826 -0.0779 0.237 Uiso 0.50 1 calc PR A -1
H12C H 0.3676 0.6061 -0.0140 0.237 Uiso 0.50 1 calc PR A -1
H12D H 0.3081 0.5074 -0.0487 0.237 Uiso 0.50 1 calc PR A -1
C122 C 0.4707(16) 0.5250(9) -0.0125(7) 0.075(6) Uani 0.50 1 d PD A -1
C123 C 0.454(2) 0.488(2) 0.0418(12) 0.051(8) Uani 0.50 1 d PD A -1
H12E H 0.3885 0.4856 0.0589 0.061 Uiso 0.50 1 calc PR A -1
C124 C 0.5341(13) 0.4544(9) 0.0701(6) 0.057(5) Uani 0.50 1 d PD A -1
H12F H 0.5254 0.4347 0.1082 0.068 Uiso 0.50 1 calc PR A -1
C125 C 0.6241(19) 0.4491(14) 0.0448(11) 0.077(11) Uani 0.50 1 d PD A -1
H12G H 0.6716 0.4182 0.0628 0.093 Uiso 0.50 1 calc PR A -1
C126 C 0.6482(17) 0.4881(11) -0.0071(9) 0.083(7) Uani 0.50 1 d PD A -1
H12H H 0.7159 0.4910 -0.0224 0.100 Uiso 0.50 1 calc PR A -1
C127 C 0.568(3) 0.523(3) -0.0360(14) 0.095(15) Uani 0.50 1 d PD A -1
H12I H 0.5805 0.5465 -0.0729 0.114 Uiso 0.50 1 calc PR A -1
C411 C 0.7605(4) 0.2763(4) 0.5520(2) 0.0226(11) Uani 1 1 d . . .
C421 C 0.7445(5) 0.1991(4) 0.5829(2) 0.0323(13) Uani 1 1 d . . .
H42B H 0.6713 0.1594 0.5842 0.039 Uiso 1 1 calc R . .
C431 C 0.8359(5) 0.1817(4) 0.6110(2) 0.0368(15) Uani 1 1 d . . .
H43B H 0.8270 0.1297 0.6322 0.044 Uiso 1 1 calc R . .
C441 C 0.9433(5) 0.2417(4) 0.6083(2) 0.0332(14) Uani 1 1 d . . .
H44B H 1.0082 0.2297 0.6263 0.040 Uiso 1 1 calc R . .
C451 C 0.9525(4) 0.3187(4) 0.5789(2) 0.0289(13) Uani 1 1 d . . .
H45B H 1.0246 0.3607 0.5783 0.035 Uiso 1 1 calc R . .
C511 C 0.7074(4) 0.5605(4) 0.4946(2) 0.0236(11) Uani 1 1 d . . .
C521 C 0.6658(5) 0.6353(4) 0.4946(2) 0.0317(13) Uani 1 1 d . . .
H52B H 0.5911 0.6279 0.4777 0.038 Uiso 1 1 calc R . .
C531 C 0.7340(6) 0.7184(5) 0.5191(3) 0.054(2) Uani 1 1 d . . .
H53B H 0.7072 0.7695 0.5189 0.065 Uiso 1 1 calc R . .
C541 C 0.8435(6) 0.7288(5) 0.5446(3) 0.058(2) Uani 1 1 d . . .
H54B H 0.8925 0.7864 0.5615 0.069 Uiso 1 1 calc R . .
C551 C 0.8771(5) 0.6516(4) 0.5439(3) 0.0442(17) Uani 1 1 d . . .
H55B H 0.9503 0.6570 0.5622 0.053 Uiso 1 1 calc R . .
C611 C 0.5876(4) 0.2583(4) 0.3650(2) 0.0277(12) Uani 1 1 d . . .
C621 C 0.5836(5) 0.1959(4) 0.3177(3) 0.0440(17) Uani 1 1 d . . .
H62C H 0.6502 0.1937 0.3028 0.053 Uiso 1 1 calc R . .
C631 C 0.4804(6) 0.1372(5) 0.2930(3) 0.064(2) Uani 1 1 d . . .
H63B H 0.4753 0.0931 0.2612 0.077 Uiso 1 1 calc R . .
C641 C 0.3863(6) 0.1430(5) 0.3144(4) 0.060(2) Uani 1 1 d . . .
H64B H 0.3148 0.1038 0.2974 0.072 Uiso 1 1 calc R . .
C651 C 0.3966(5) 0.2075(4) 0.3617(3) 0.0498(18) Uani 1 1 d . . .
H65B H 0.3306 0.2107 0.3767 0.060 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 0.0033 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
O2 Zn1 O1 77.10(15) . .
O2 Zn1 N1 122.20(18) . .
O1 Zn1 N1 95.25(16) . .
O2 Zn1 N2 128.49(17) . .
O1 Zn1 N2 93.44(16) . .
N1 Zn1 N2 108.94(18) . .
O2 Zn1 C1 103.01(17) . .
O1 Zn1 C1 178.11(17) . .
N1 Zn1 C1 86.30(18) . .
N2 Zn1 C1 85.02(18) . .
O2 Zn1 Zn2 39.27(10) . .
O1 Zn1 Zn2 37.83(11) . .
N1 Zn1 Zn2 113.56(13) . .
N2 Zn1 Zn2 115.20(12) . .
C1 Zn1 Zn2 142.22(14) . .
Zn2 O1 Zn1 101.85(16) . .
C11 N1 C15 117.1(5) . .
C11 N1 Zn1 119.4(3) . .
C15 N1 Zn1 123.4(4) . .
S3 C1 S2 112.0(3) . .
S3 C1 S1 113.7(3) . .
S2 C1 S1 109.5(3) . .
S3 C1 Zn1 103.2(2) . .
S2 C1 Zn1 110.2(2) . .
S1 C1 Zn1 107.9(2) . .
C11 S1 C1 104.1(3) . .
O1 Zn2 O2 77.75(15) . .
O1 Zn2 N5 127.08(17) . .
O2 Zn2 N5 94.76(16) . .
O1 Zn2 N4 121.16(16) . .
O2 Zn2 N4 93.66(16) . .
N5 Zn2 N4 111.50(17) . .
O1 Zn2 C2 103.35(17) . .
O2 Zn2 C2 178.09(17) . .
N5 Zn2 C2 85.83(17) . .
N4 Zn2 C2 84.43(16) . .
O1 Zn2 Zn1 40.32(10) . .
O2 Zn2 Zn1 37.44(11) . .
N5 Zn2 Zn1 115.77(12) . .
N4 Zn2 Zn1 111.03(11) . .
C2 Zn2 Zn1 143.62(13) . .
Zn1 O2 Zn2 103.29(16) . .
C21 N2 C25 117.8(5) . .
C21 N2 Zn1 119.4(3) . .
C25 N2 Zn1 122.8(4) . .
S6 C2 S5 112.0(3) . .
S6 C2 S4 112.4(3) . .
S5 C2 S4 110.6(3) . .
S6 C2 Zn2 103.9(2) . .
S5 C2 Zn2 109.1(2) . .
S4 C2 Zn2 108.7(2) . .
C31 N3 C35 117.1(5) . .
C21 S2 C1 103.7(2) . .
O3 Zn3 O3 79.12(15) . 2_766
O3 Zn3 N21 111.60(18) . .
O3 Zn3 N21 91.48(16) 2_766 .
O3 Zn3 N11 114.84(16) . .
O3 Zn3 N11 93.09(16) 2_766 .
N21 Zn3 N11 133.36(17) . .
O3 Zn3 C3 109.86(17) . .
O3 Zn3 C3 171.01(16) 2_766 .
N21 Zn3 C3 84.82(17) . .
N11 Zn3 C3 83.60(17) . .
O3 Zn3 Zn3 40.53(10) . 2_766
O3 Zn3 Zn3 38.59(10) 2_766 2_766
N21 Zn3 Zn3 104.53(12) . 2_766
N11 Zn3 Zn3 107.61(12) . 2_766
C3 Zn3 Zn3 150.38(13) . 2_766
C1 S3 C31 105.9(2) . .
Zn3 O3 Zn3 100.88(15) . 2_766
S31 C3 S21 112.5(3) . .
S31 C3 S11 111.4(3) . .
S21 C3 S11 108.5(3) . .
S31 C3 Zn3 103.3(2) . .
S21 C3 Zn3 111.1(2) . .
S11 C3 Zn3 109.9(2) . .
O4 Zn4 O4 78.69(15) 2_775 .
O4 Zn4 N42 115.13(18) 2_775 .
O4 Zn4 N42 92.43(17) . .
O4 Zn4 N52 118.57(17) 2_775 .
O4 Zn4 N52 93.19(17) . .
N42 Zn4 N52 126.07(17) . .
O4 Zn4 C4 107.29(17) 2_775 .
O4 Zn4 C4 174.02(17) . .
N42 Zn4 C4 84.94(17) . .
N52 Zn4 C4 84.07(18) . .
O4 Zn4 Zn4 40.35(10) 2_775 2_775
O4 Zn4 Zn4 38.33(10) . 2_775
N42 Zn4 Zn4 107.25(12) . 2_775
N52 Zn4 Zn4 109.83(12) . 2_775
C4 Zn4 Zn4 147.65(13) . 2_775
Zn4 O4 Zn4 101.31(15) 2_775 .
C41 S4 C2 103.5(2) . .
S62 C4 S42 112.5(3) . .
S62 C4 S52 112.3(3) . .
S42 C4 S52 109.4(3) . .
S62 C4 Zn4 103.4(2) . .
S42 C4 Zn4 109.8(2) . .
S52 C4 Zn4 109.3(2) . .
C41 N4 C45 118.0(5) . .
C41 N4 Zn2 118.2(3) . .
C45 N4 Zn2 123.6(4) . .
C51 N5 C55 118.0(5) . .
C51 N5 Zn2 118.9(3) . .
C55 N5 Zn2 122.8(4) . .
C51 S5 C2 103.2(2) . .
C2 S6 C61 106.4(2) . .
C61 N6 C65 117.0(4) . .
C411 S11 C3 102.4(2) . .
C411 N11 C451 118.9(5) . .
C411 N11 Zn3 118.9(3) . .
C451 N11 Zn3 122.3(4) . .
N1 C11 C12 123.4(5) . .
N1 C11 S1 120.1(4) . .
C12 C11 S1 116.5(5) . .
C13 C12 C11 117.6(6) . .
C14 C13 C12 119.2(6) . .
C15 C14 C13 118.7(6) . .
N1 C15 C14 123.9(6) . .
C511 S21 C3 103.7(2) . .
C511 N21 C551 118.4(5) . .
C511 N21 Zn3 119.0(3) . .
C551 N21 Zn3 122.2(4) . .
N2 C21 C22 121.4(5) . .
N2 C21 S2 121.6(4) . .
C22 C21 S2 117.0(4) . .
C23 C22 C21 119.1(5) . .
C22 C23 C24 119.5(6) . .
C25 C24 C23 118.5(6) . .
N2 C25 C24 123.7(5) . .
C611 S31 C3 106.8(2) . .
N3 C31 C32 123.8(5) . .
N3 C31 S3 118.0(4) . .
C32 C31 S3 118.2(4) . .
C651 N31 C611 117.3(5) . .
C33 C32 C31 118.2(6) . .
C32 C33 C34 120.0(6) . .
C35 C34 C33 117.2(5) . .
N3 C35 C34 123.7(5) . .
N4 C41 C42 121.4(5) . .
N4 C41 S4 120.0(4) . .
C42 C41 S4 118.5(4) . .
C71 S42 C4 104.1(2) . .
C71 N42 C75 117.9(5) . .
C71 N42 Zn4 118.9(3) . .
C75 N42 Zn4 122.8(4) . .
C43 C42 C41 119.5(6) . .
C42 C43 C44 118.7(6) . .
C45 C44 C43 119.4(5) . .
N4 C45 C44 122.9(5) . .
N5 C51 C52 122.4(5) . .
N5 C51 S5 121.2(4) . .
C52 C51 S5 116.5(4) . .
C81 S52 C4 102.0(3) . .
C81 N52 C85 118.5(5) . .
C81 N52 Zn4 118.5(3) . .
C85 N52 Zn4 122.9(4) . .
C53 C52 C51 118.8(5) . .
C52 C53 C54 119.4(5) . .
C55 C54 C53 118.5(5) . .
N5 C55 C54 122.9(5) . .
N6 C61 C62 123.2(5) . .
N6 C61 S6 118.3(4) . .
C62 C61 S6 118.5(4) . .
C91 S62 C4 107.5(2) . .
C91 N62 C95 117.7(5) . .
C63 C62 C61 117.7(5) . .
C62 C63 C64 120.6(5) . .
C65 C64 C63 117.0(5) . .
N6 C65 C64 124.5(5) . .
N42 C71 C72 121.8(5) . .
N42 C71 S42 119.9(4) . .
C72 C71 S42 118.3(4) . .
C73 C72 C71 119.4(6) . .
C72 C73 C74 119.8(6) . .
C75 C74 C73 118.1(6) . .
N42 C75 C74 122.9(6) . .
N52 C81 C82 122.0(5) . .
N52 C81 S52 120.7(4) . .
C82 C81 S52 117.3(5) . .
C83 C82 C81 118.7(6) . .
C82 C83 C84 119.7(6) . .
C85 C84 C83 119.0(6) . .
N52 C85 C84 122.1(6) . .
N62 C91 C92 122.0(5) . .
N62 C91 S62 120.5(4) . .
C92 C91 S62 117.5(4) . .
C93 C92 C91 118.4(5) . .
C94 C93 C92 119.8(5) . .
C95 C94 C93 117.6(5) . .
N62 C95 C94 124.5(5) . .
C107 C102 C103 117.2(7) . .
C107 C102 C101 121.4(7) . .
C103 C102 C101 121.3(7) . .
C104 C103 C102 122.0(7) . .
C105 C104 C103 120.4(7) . .
C104 C105 C106 120.2(8) . .
C105 C106 C107 119.8(7) . .
C102 C107 C106 120.4(7) . .
C113 C112 C117 117.0(10) . .
C113 C112 C111 123.1(9) . .
C117 C112 C111 119.9(10) . .
C114 C113 C112 120.0(9) . .
C115 C114 C113 119.8(10) . .
C116 C115 C114 123.6(11) . .
C115 C116 C117 117.6(10) . .
C112 C117 C116 120.1(10) . .
C127 C122 C123 116.8(14) . .
C127 C122 C121 126.9(17) . .
C123 C122 C121 116.3(17) . .
C124 C123 C122 120.0(16) . .
C125 C124 C123 121.6(16) . .
C124 C125 C126 121.2(16) . .
C125 C126 C127 117.3(17) . .
C122 C127 C126 122.6(18) . .
N11 C411 C421 122.2(5) . .
N11 C411 S11 120.0(4) . .
C421 C411 S11 117.8(4) . .
C431 C421 C411 119.0(6) . .
C421 C431 C441 119.2(6) . .
C451 C441 C431 118.6(5) . .
N11 C451 C441 122.0(5) . .
N21 C511 C521 121.6(5) . .
N21 C511 S21 120.8(4) . .
C521 C511 S21 117.5(4) . .
C531 C521 C511 119.0(5) . .
C521 C531 C541 120.4(6) . .
C551 C541 C531 117.0(6) . .
N21 C551 C541 123.5(6) . .
N31 C611 C621 122.7(5) . .
N31 C611 S31 119.3(4) . .
C621 C611 S31 118.0(5) . .
C631 C621 C611 118.3(6) . .
C641 C631 C621 119.7(6) . .
C631 C641 C651 118.9(6) . .
N31 C651 C641 123.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.972(4) .
Zn1 O1 2.088(4) .
Zn1 N1 2.102(4) .
Zn1 N2 2.104(4) .
Zn1 C1 2.235(5) .
Zn1 Zn2 3.1578(10) .
O1 Zn2 1.979(4) .
N1 C11 1.337(7) .
N1 C15 1.354(6) .
C1 S3 1.772(5) .
C1 S2 1.783(5) .
C1 S1 1.803(5) .
S1 C11 1.779(6) .
Zn2 O2 2.054(4) .
Zn2 N5 2.088(4) .
Zn2 N4 2.134(4) .
Zn2 C2 2.210(5) .
N2 C21 1.336(6) .
N2 C25 1.351(7) .
C2 S6 1.773(5) .
C2 S5 1.794(5) .
C2 S4 1.798(5) .
N3 C31 1.321(6) .
N3 C35 1.347(6) .
S2 C21 1.749(5) .
Zn3 O3 1.963(3) .
Zn3 O3 2.045(3) 2_766
Zn3 N21 2.149(4) .
Zn3 N11 2.152(4) .
Zn3 C3 2.199(5) .
Zn3 Zn3 3.0911(13) 2_766
S3 C31 1.791(5) .
O3 Zn3 2.045(3) 2_766
C3 S31 1.789(5) .
C3 S21 1.797(5) .
C3 S11 1.804(5) .
Zn4 O4 1.958(4) 2_775
Zn4 O4 2.045(4) .
Zn4 N42 2.129(4) .
Zn4 N52 2.129(5) .
Zn4 C4 2.204(5) .
Zn4 Zn4 3.0964(13) 2_775
O4 Zn4 1.959(4) 2_775
S4 C41 1.765(5) .
C4 S62 1.782(5) .
C4 S42 1.788(5) .
C4 S52 1.807(5) .
N4 C41 1.341(6) .
N4 C45 1.345(6) .
N5 C51 1.328(6) .
N5 C55 1.368(6) .
S5 C51 1.764(5) .
S6 C61 1.786(5) .
N6 C61 1.334(6) .
N6 C65 1.349(6) .
S11 C411 1.765(5) .
N11 C411 1.340(6) .
N11 C451 1.350(6) .
C11 C12 1.407(8) .
C12 C13 1.405(9) .
C13 C14 1.380(10) .
C14 C15 1.375(9) .
S21 C511 1.762(5) .
N21 C511 1.333(6) .
N21 C551 1.353(7) .
C21 C22 1.413(7) .
C22 C23 1.366(8) .
C23 C24 1.379(8) .
C24 C25 1.364(8) .
S31 C611 1.775(5) .
C31 C32 1.392(7) .
N31 C651 1.332(7) .
N31 C611 1.355(7) .
C32 C33 1.356(8) .
C33 C34 1.401(9) .
C34 C35 1.378(7) .
C41 C42 1.394(7) .
S42 C71 1.766(5) .
N42 C71 1.340(7) .
N42 C75 1.358(7) .
C42 C43 1.371(8) .
C43 C44 1.371(9) .
C44 C45 1.365(8) .
C51 C52 1.414(7) .
S52 C81 1.761(5) .
N52 C81 1.342(7) .
N52 C85 1.360(7) .
C52 C53 1.371(7) .
C53 C54 1.400(8) .
C54 C55 1.375(7) .
C61 C62 1.405(7) .
S62 C91 1.767(5) .
N62 C91 1.339(6) .
N62 C95 1.341(7) .
C62 C63 1.364(7) .
C63 C64 1.398(8) .
C64 C65 1.369(7) .
C71 C72 1.401(7) .
C72 C73 1.360(8) .
C73 C74 1.387(9) .
C74 C75 1.382(8) .
C81 C82 1.405(8) .
C82 C83 1.362(8) .
C83 C84 1.397(10) .
C84 C85 1.369(9) .
C91 C92 1.412(7) .
C92 C93 1.385(8) .
C93 C94 1.383(9) .
C94 C95 1.376(8) .
C101 C102 1.509(10) .
C102 C107 1.399(10) .
C102 C103 1.400(9) .
C103 C104 1.368(9) .
C104 C105 1.361(9) .
C105 C106 1.386(11) .
C106 C107 1.404(11) .
C111 C112 1.565(13) .
C112 C113 1.413(12) .
C112 C117 1.415(12) .
C113 C114 1.370(12) .
C114 C115 1.369(12) .
C115 C116 1.307(12) .
C116 C117 1.422(13) .
C121 C122 1.515(18) .
C122 C127 1.403(18) .
C122 C123 1.414(17) .
C123 C124 1.382(17) .
C124 C125 1.352(17) .
C125 C126 1.387(19) .
C126 C127 1.409(18) .
C411 C421 1.400(7) .
C421 C431 1.366(8) .
C431 C441 1.407(8) .
C441 C451 1.386(8) .
C511 C521 1.407(7) .
C521 C531 1.361(8) .
C531 C541 1.399(9) .
C541 C551 1.382(8) .
C611 C621 1.392(7) .
C621 C631 1.383(9) .
C631 C641 1.359(10) .
C641 C651 1.394(9) .
