# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hims74
_database_code_depnum_ccdc_archive 'CCDC 1884101'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H33 N3 O21 Zn6, C5 H9 N O'
_chemical_formula_sum            'C44 H42 N4 O22 Zn6'
_chemical_formula_weight         1371.16

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        P21/a
_space_group_name_Hall           -P2yab

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   14.030(4)
_cell_length_b                   23.660(4)
_cell_length_c                   15.820(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.39(5)
_cell_angle_gamma                90
_cell_volume                     4820(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1820
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_F_000             2460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.212
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.72656
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'PILATUS DECTRIS'
_diffrn_measurement_method       'profile data from fi/scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54775
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         25.624
_diffrn_reflns_theta_full        25.624
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             7914
_reflns_number_gt                7018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       MxCube
_computing_cell_refinement       'xds (kabsch, 2010)'
_computing_data_reduction        'xds (kabsch, 2010)'
_computing_structure_solution    'SHELXT2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+7.0440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7914
_refine_ls_number_parameters     739
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.01090(3) 0.57431(2) 0.25303(3) 0.01421(11) Uani 1 1 d . . . . .
Zn2 Zn -0.15903(3) 0.29829(2) 0.03569(3) 0.01409(11) Uani 1 1 d . . . . .
Zn3 Zn 0.15340(3) 0.29502(2) 0.46712(3) 0.01409(11) Uani 1 1 d . . . . .
Zn4 Zn -0.32735(3) 0.20873(2) -0.01181(3) 0.01791(11) Uani 1 1 d . . . . .
Zn5 Zn -0.04165(3) 0.44929(2) 0.24550(3) 0.01855(11) Uani 1 1 d . . . . .
O2 O -0.1502(2) 0.37392(10) -0.00843(18) 0.0209(6) Uani 1 1 d . . . . .
O3 O 0.1373(2) 0.37352(10) 0.49022(18) 0.0227(6) Uani 1 1 d . . . . .
O4 O 0.0346(2) 0.51251(9) 0.34088(17) 0.0182(5) Uani 1 1 d . . . . .
O5 O -0.1052(2) 0.61997(10) 0.25010(18) 0.0208(6) Uani 1 1 d . . . . .
O6 O 0.1231(2) 0.62149(10) 0.25159(18) 0.0212(6) Uani 1 1 d . . . . .
O7 O 0.02182(19) 0.26436(11) 0.38475(18) 0.0225(6) Uani 1 1 d . . . . .
O8 O -0.26830(18) 0.27701(10) 0.07695(17) 0.0173(5) Uani 1 1 d . . . . .
O9 O -0.02568(19) 0.26812(11) 0.11811(18) 0.0205(6) Uani 1 1 d . . . . .
O10 O -0.4496(2) 0.21367(12) 0.02287(18) 0.0239(6) Uani 1 1 d . . . . .
O11 O 0.26414(19) 0.27234(11) 0.42906(17) 0.0215(6) Uani 1 1 d . . . . .
O12 O -0.0213(2) 0.51078(10) 0.16558(18) 0.0203(6) Uani 1 1 d . . . . .
O13 O -0.2623(2) 0.74770(11) 0.06695(18) 0.0224(6) Uani 1 1 d . . . . .
O14 O 0.2637(2) 0.75301(11) 0.42408(18) 0.0242(6) Uani 1 1 d . . . . .
O15 O -0.0825(2) 0.39753(10) 0.13790(19) 0.0256(6) Uani 1 1 d . . . . .
O16 O -0.0466(2) 0.28718(12) 0.48445(19) 0.0254(6) Uani 1 1 d . . . . .
O17 O 0.1117(2) 0.67111(12) 0.3651(2) 0.0322(7) Uani 1 1 d . . . . .
O18 O 0.0421(2) 0.39469(10) 0.34440(18) 0.0244(6) Uani 1 1 d . . . . .
O19 O -0.1078(2) 0.66480(11) 0.12753(19) 0.0255(6) Uani 1 1 d . . . . .
O20 O -0.2260(2) 0.15462(12) 0.0791(2) 0.0345(7) Uani 1 1 d . . . . .
O21 O -0.1790(2) 0.46536(14) 0.2530(2) 0.0384(7) Uani 1 1 d . . . . .
C92 C 0.0382(3) 0.54684(14) 0.0555(3) 0.0167(7) Uani 1 1 d . . . . .
C31 C -0.1910(3) 0.70651(14) 0.3077(3) 0.0188(8) Uani 1 1 d . . . . .
H31 H -0.151934 0.679063 0.348973 0.023 Uiso 1 1 calc R U . . .
C91 C -0.0193(3) 0.55149(14) 0.4546(3) 0.0177(7) Uani 1 1 d . . . . .
H91 H -0.032813 0.586265 0.424706 0.021 Uiso 1 1 calc R U . . .
C1 C 0.0543(3) 0.27090(14) 0.1002(3) 0.0170(7) Uani 1 1 d . . . . .
C2 C -0.1337(3) 0.66126(14) 0.1950(3) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.1414(3) 0.66625(15) 0.2999(3) 0.0198(8) Uani 1 1 d . . . . .
C4 C 0.0745(3) 0.40508(14) 0.4298(3) 0.0177(8) Uani 1 1 d . . . . .
C5 C -0.0115(3) 0.50494(14) 0.0851(3) 0.0168(7) Uani 1 1 d . . . . .
C6 C -0.2601(3) 0.26608(14) 0.1630(2) 0.0145(7) Uani 1 1 d . . . . .
C7 C 0.2557(3) 0.25917(14) 0.3432(3) 0.0163(7) Uani 1 1 d . . . . .
C8 C 0.1983(3) 0.71200(14) 0.2734(3) 0.0173(8) Uani 1 1 d . . . . .
C9 C -0.1958(3) 0.70593(14) 0.2178(3) 0.0155(7) Uani 1 1 d . . . . .
C10 C 0.3410(3) 0.23816(14) 0.3282(3) 0.0170(7) Uani 1 1 d . . . . .
C11 C -0.0502(3) 0.45747(14) 0.0280(3) 0.0162(7) Uani 1 1 d . . . . .
C12 C 0.1927(3) 0.71295(15) 0.1838(3) 0.0190(8) Uani 1 1 d . . . . .
C14 C -0.0559(3) 0.27179(15) 0.4047(3) 0.0182(8) Uani 1 1 d . . . . .
C15 C -0.1683(3) 0.27476(15) 0.2391(3) 0.0183(8) Uani 1 1 d . . . . .
C16 C 0.1549(3) 0.25626(14) 0.1781(2) 0.0152(7) Uani 1 1 d . . . . .
N2S N -0.1407(3) 0.12310(15) 0.2253(3) 0.0363(9) Uani 1 1 d . . . . .
C18 C -0.2550(3) 0.74663(15) 0.1538(3) 0.0185(8) Uani 1 1 d . . . . .
C19 C 0.1635(3) 0.26768(15) 0.2670(3) 0.0192(8) Uani 1 1 d . . . . .
H19 H 0.105979 0.281389 0.275771 0.023 Uiso 1 1 calc R U . . .
C20 C 0.0173(3) 0.50720(14) 0.4181(2) 0.0153(7) Uani 1 1 d . . . . .
C22 C 0.2570(3) 0.75298(15) 0.3372(3) 0.0188(8) Uani 1 1 d . . . . .
N3S N -0.2671(3) 0.49286(17) 0.3391(3) 0.0406(9) Uani 1 1 d . . . . .
C24 C 0.0362(3) 0.45515(14) 0.4654(3) 0.0166(7) Uani 1 1 d . . . . .
C25 C -0.0979(3) 0.40763(14) 0.0552(3) 0.0186(8) Uani 1 1 d . . . . .
C28 C -0.2848(4) 0.5503(2) 0.3091(4) 0.0488(13) Uani 1 1 d . . . . .
H28A H -0.322509 0.569179 0.339903 0.073 Uiso 1 1 calc R U . . .
H28B H -0.219431 0.568848 0.323470 0.073 Uiso 1 1 calc R U . . .
H28C H -0.324478 0.551347 0.243785 0.073 Uiso 1 1 calc R U . . .
C29 C -0.2180(3) 0.4561(2) 0.3101(3) 0.0343(10) Uani 1 1 d . . . . .
C32 C -0.2238(3) 0.12769(17) 0.1479(3) 0.0300(9) Uani 1 1 d . . . . .
C34 C -0.3114(5) 0.4708(3) 0.4013(4) 0.0557(15) Uani 1 1 d . . . . .
H34A H -0.386599 0.469292 0.371849 0.067 Uiso 1 1 calc R U . . .
H34B H -0.290993 0.493367 0.456863 0.067 Uiso 1 1 calc R U . . .
C37 C -0.3112(4) 0.0949(2) 0.1553(4) 0.0495(13) Uani 1 1 d . . . . .
H37A H -0.368820 0.119575 0.148762 0.059 Uiso 1 1 calc R U . . .
H37B H -0.335331 0.065927 0.108004 0.059 Uiso 1 1 calc R U . . .
C42 C -0.0405(4) 0.1492(2) 0.2431(4) 0.0497(13) Uani 1 1 d . . . . .
H42A H 0.007555 0.139686 0.304143 0.075 Uiso 1 1 calc R U . . .
H42B H -0.014508 0.135521 0.199121 0.075 Uiso 1 1 calc R U . . .
H42C H -0.048550 0.189463 0.237570 0.075 Uiso 1 1 calc R U . . .
C1S C -0.1560(5) 0.0880(3) 0.2939(4) 0.0600(16) Uani 1 1 d . . . . .
H1S1 H -0.144442 0.109455 0.349337 0.072 Uiso 1 1 calc R U . . .
H1S2 H -0.109069 0.055904 0.309746 0.072 Uiso 1 1 calc R U . . .
C2S C -0.2671(6) 0.0688(4) 0.2489(5) 0.094(3) Uani 1 1 d . . . . .
H2S1 H -0.270602 0.027888 0.244243 0.113 Uiso 1 1 calc R U . . .
H2S2 H -0.305781 0.081007 0.284642 0.113 Uiso 1 1 calc R U . . .
C20S C -0.2209(4) 0.3986(2) 0.3520(4) 0.0514(14) Uani 1 1 d . . . . .
H20A H -0.265401 0.372660 0.305536 0.062 Uiso 1 1 calc R U . . .
H20B H -0.151801 0.382462 0.379989 0.062 Uiso 1 1 calc R U . . .
C21S C -0.2635(5) 0.4101(3) 0.4227(5) 0.0674(18) Uani 1 1 d . . . . .
H21A H -0.208868 0.408577 0.484098 0.081 Uiso 1 1 calc R U . . .
H21B H -0.316361 0.382524 0.418688 0.081 Uiso 1 1 calc R U . . .
Zn6 Zn 0.13482(3) 0.73735(2) 0.44984(3) 0.02012(12) Uani 1 1 d . . . . .
C1P C -0.0079(8) 0.8305(4) 0.3331(7) 0.0354(15) Uiso 0.6 1 d . . P A 1
O1N O 0.0481(5) 0.7895(3) 0.3533(5) 0.0404(15) Uani 0.6 1 d . . P A 1
N1N N -0.0535(9) 0.8615(4) 0.2768(8) 0.056(3) Uani 0.6 1 d . . P A 1
C2N C -0.1188(10) 0.9076(5) 0.2875(12) 0.081(4) Uani 0.6 1 d . . P A 1
H2N1 H -0.191833 0.901329 0.249885 0.097 Uiso 0.6 1 calc R U P A 1
H2N2 H -0.098093 0.944098 0.272522 0.097 Uiso 0.6 1 calc R U P A 1
C4N C -0.0315(8) 0.8547(4) 0.4284(7) 0.060(3) Uani 0.6 1 d . . P A 1
H4N1 H -0.067356 0.826315 0.449013 0.072 Uiso 0.6 1 calc R U P A 1
H4N2 H 0.032644 0.864917 0.479196 0.072 Uiso 0.6 1 calc R U P A 1
C3N C -0.0948(7) 0.9025(4) 0.3927(8) 0.118(4) Uani 0.6 1 d . . P A 1
H3N1 H -0.059452 0.936261 0.424695 0.142 Uiso 0.6 1 calc R U P A 1
H3N2 H -0.159096 0.898665 0.401558 0.142 Uiso 0.6 1 calc R U P A 1
C6N C -0.0509(15) 0.8478(5) 0.1884(12) 0.069(4) Uani 0.6 1 d . . P A 1
H6N1 H -0.090511 0.875231 0.143527 0.103 Uiso 0.6 1 calc R U P A 1
H6N2 H 0.019681 0.848120 0.193753 0.103 Uiso 0.6 1 calc R U P A 1
H6N3 H -0.080172 0.810921 0.169484 0.103 Uiso 0.6 1 calc R U P A 1
C1J C -0.0099(12) 0.8332(7) 0.3581(11) 0.0354(15) Uiso 0.4 1 d . . P A 2
C3O C -0.0039(12) 0.8202(7) 0.2368(12) 0.066(3) Uani 0.4 1 d . . P A 2
H3O1 H 0.066751 0.823263 0.240944 0.079 Uiso 0.4 1 calc R U P A 2
H3O2 H -0.030916 0.783132 0.212934 0.079 Uiso 0.4 1 calc R U P A 2
N4O N -0.0729(12) 0.8739(7) 0.3195(14) 0.062(5) Uani 0.4 1 d . . P A 2
C1O C -0.1194(15) 0.8978(8) 0.2277(13) 0.066(3) Uani 0.4 1 d . . P A 2
H1O1 H -0.104016 0.937767 0.228256 0.079 Uiso 0.4 1 calc R U P A 2
H1O2 H -0.194130 0.892550 0.201336 0.079 Uiso 0.4 1 calc R U P A 2
C2O C -0.071(2) 0.8659(10) 0.177(2) 0.066(3) Uani 0.4 1 d . . P A 2
H2O1 H -0.029066 0.891033 0.157299 0.079 Uiso 0.4 1 calc R U P A 2
H2O2 H -0.124066 0.849369 0.122607 0.079 Uiso 0.4 1 calc R U P A 2
C3K C -0.0948(7) 0.9025(4) 0.3927(8) 0.118(4) Uani 0.4 1 d . . P A 2
H3K1 H -0.141916 0.933325 0.366598 0.177 Uiso 0.4 1 calc R U P A 2
H3K2 H -0.125640 0.876111 0.420520 0.177 Uiso 0.4 1 calc R U P A 2
H3K3 H -0.031264 0.916719 0.438581 0.177 Uiso 0.4 1 calc R U P A 2
O1O O 0.0396(8) 0.8064(5) 0.4002(9) 0.057(3) Uani 0.4 1 d . . P A 2
C36 C 1.0581(9) 0.1047(5) 0.0753(9) 0.082(3) Uiso 0.7 1 d . . P B 1
H36A H 1.105289 0.091870 0.134838 0.123 Uiso 0.7 1 calc R U P B 1
H36B H 1.041609 0.143736 0.079012 0.123 Uiso 0.7 1 calc R U P B 1
H36C H 1.089887 0.100533 0.031975 0.123 Uiso 0.7 1 calc R U P B 1
N1S N 0.9623(5) 0.0708(3) 0.0449(5) 0.0490(16) Uani 0.7 1 d . . P B 1
C11S C 0.8347(7) 0.0063(4) 0.0432(6) 0.058(2) Uani 0.7 1 d . . P B 1
H11A H 0.790852 0.009552 0.077395 0.070 Uiso 0.7 1 calc R U P B 1
H11B H 0.839345 -0.033207 0.029106 0.070 Uiso 0.7 1 calc R U P B 1
C12S C 0.7892(9) 0.0416(5) -0.0468(7) 0.076(4) Uani 0.7 1 d . . P B 1
H12A H 0.767503 0.017287 -0.100513 0.092 Uiso 0.7 1 calc R U P B 1
H12B H 0.730155 0.063774 -0.048862 0.092 Uiso 0.7 1 calc R U P B 1
O1M O 1.0015(14) 0.0170(7) 0.1672(10) 0.099(5) Uani 0.7 1 d . . P B 1
C43 C 0.9394(8) 0.0295(4) 0.0976(8) 0.050(3) Uani 0.7 1 d . . P B 1
C3Y C 0.8775(11) 0.0795(7) -0.0427(8) 0.070(3) Uani 0.7 1 d . . P B 1
H3Y1 H 0.898939 0.070203 -0.092283 0.083 Uiso 0.7 1 calc R U P B 1
H3Y2 H 0.855719 0.118685 -0.049174 0.083 Uiso 0.7 1 calc R U P B 1
N7S N 0.898(2) 0.0511(10) 0.0199(17) 0.087(6) Uiso 0.3 1 d D . P C 2
C6L C 1.051(2) 0.0851(14) 0.089(2) 0.110(8) Uiso 0.3 1 d D . P C 2
H6L1 H 1.083617 0.105188 0.146511 0.131 Uiso 0.3 1 calc R U P C 2
H6L2 H 1.105602 0.065427 0.076729 0.131 Uiso 0.3 1 calc R U P C 2
C7L C 0.810(3) 0.0249(14) -0.014(3) 0.087(6) Uiso 0.3 1 d D . P C 2
H7L1 H 0.821780 -0.015172 -0.008657 0.131 Uiso 0.3 1 calc R U P C 2
H7L2 H 0.773999 0.034827 -0.077590 0.131 Uiso 0.3 1 calc R U P C 2
H7L3 H 0.768601 0.035522 0.019501 0.131 Uiso 0.3 1 calc R U P C 2
C11L C 1.001(2) 0.1239(13) 0.0167(19) 0.110(8) Uiso 0.3 1 d D . P C 2
H11C H 1.042851 0.131399 -0.018062 0.131 Uiso 0.3 1 calc R U P C 2
H11D H 0.988053 0.159245 0.041423 0.131 Uiso 0.3 1 calc R U P C 2
O1T O 0.993(3) 0.0136(14) 0.183(2) 0.055(5) Uiso 0.3 1 d D . P C 2
C43K C 0.969(2) 0.0404(14) 0.096(3) 0.055(5) Uiso 0.3 1 d D . P C 2
C3X C 0.899(3) 0.0960(17) -0.044(3) 0.095(16) Uiso 0.3 1 d D . P C 2
H3X1 H 0.839969 0.121457 -0.059077 0.115 Uiso 0.3 1 calc R U P C 2
H3X2 H 0.900581 0.080891 -0.100612 0.115 Uiso 0.3 1 calc R U P C 2
H15 H -0.105800 0.290000 0.225600 0.050 Uiso 1 1 d . U . . .
H92 H 0.066000 0.584394 0.094100 0.050 Uiso 1 1 d . U . . .
H12 H 0.148705 0.681911 0.143909 0.024(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 1.937(2) . ?
Zn1 O5 1.940(2) . ?
Zn1 O4 1.953(2) . ?
Zn1 O12 1.970(2) . ?
Zn1 Zn5 3.0394(8) . ?
Zn2 O9 1.942(3) . ?
Zn2 O2 1.943(2) . ?
Zn2 O8 1.956(2) . ?
Zn2 O13 1.966(3) 2_445 ?
Zn2 Zn4 3.0368(10) . ?
Zn3 O3 1.924(3) . ?
Zn3 O14 1.927(3) 2_546 ?
Zn3 O7 1.929(3) . ?
Zn3 O11 1.951(3) . ?
Zn3 Zn6 3.0524(15) 2_546 ?
Zn4 O19 1.984(3) 2_445 ?
Zn4 O10 2.001(3) . ?
Zn4 O13 2.016(3) 2_445 ?
Zn4 O20 2.026(3) . ?
Zn4 O8 2.084(3) . ?
Zn5 O15 1.988(3) . ?
Zn5 O18 2.010(3) . ?
Zn5 O21 2.013(3) . ?
Zn5 O12 2.021(2) . ?
Zn5 O4 2.092(3) . ?
O2 C25 1.266(4) . ?
O3 C4 1.257(4) . ?
O4 C20 1.342(4) . ?
O5 C2 1.264(4) . ?
O6 C3 1.271(4) . ?
O7 C14 1.262(4) . ?
O8 C6 1.345(4) . ?
O9 C1 1.263(4) . ?
O10 C1 1.257(4) 4_565 ?
O11 C7 1.352(4) . ?
O11 Zn6 2.052(3) 2_546 ?
O12 C5 1.341(4) . ?
O13 C18 1.337(5) . ?
O14 C22 1.340(5) . ?
O14 Zn6 2.040(3) . ?
O15 C25 1.261(5) . ?
O16 C14 1.269(5) . ?
O16 Zn6 1.992(3) 3_566 ?
O17 C3 1.262(5) . ?
O17 Zn6 2.003(3) . ?
O18 C4 1.267(5) . ?
O19 C2 1.259(4) . ?
O20 C32 1.251(5) . ?
O21 C29 1.248(5) . ?
C92 C5 1.395(5) . ?
C92 C11 1.401(5) 3_565 ?
C31 C22 1.393(5) 4_575 ?
C31 C9 1.397(5) . ?
C91 C24 1.386(5) 3_566 ?
C91 C20 1.390(5) . ?
C1 C16 1.500(5) . ?
C2 C9 1.502(5) . ?
C3 C8 1.500(5) . ?
C4 C24 1.500(5) . ?
C5 C11 1.408(5) . ?
C6 C15 1.386(5) . ?
C6 C16 1.409(5) 4_565 ?
C7 C19 1.388(5) . ?
C7 C10 1.401(5) . ?
C8 C12 1.388(5) . ?
C8 C22 1.406(5) . ?
C9 C18 1.404(5) . ?
C10 C15 1.396(5) 4_665 ?
C10 C14 1.490(5) 4_665 ?
C11 C25 1.501(5) . ?
C12 C18 1.398(5) 4_675 ?
C16 C19 1.390(5) . ?
N2S C32 1.318(6) . ?
N2S C1S 1.448(6) . ?
N2S C42 1.457(6) . ?
C20 C24 1.411(5) . ?
N3S C29 1.302(6) . ?
N3S C28 1.427(6) . ?
N3S C34 1.454(6) . ?
C29 C20S 1.521(7) . ?
C32 C37 1.494(6) . ?
C34 C21S 1.564(9) . ?
C37 C2S 1.493(8) . ?
C1S C2S 1.505(9) . ?
C20S C21S 1.489(8) . ?
Zn6 O1N 1.965(7) . ?
Zn6 O1O 2.060(11) . ?
C1P N1N 1.135(14) . ?
C1P O1N 1.209(13) . ?
C1P C4N 1.762(13) . ?
N1N C6N 1.45(2) . ?
N1N C2N 1.477(16) . ?
C2N C3N 1.566(18) . ?
C4N C3N 1.410(13) . ?
C1J O1O 0.979(19) . ?
C1J N4O 1.29(2) . ?
C1J C3O 1.98(2) . ?
C3O C2O 1.50(2) . ?
N4O C1O 1.45(3) . ?
N4O C3K 1.48(2) . ?
C1O C2O 1.45(4) . ?
C36 N1S 1.472(13) . ?
N1S C43 1.402(14) . ?
N1S C3Y 1.438(12) . ?
C11S C43 1.482(13) . ?
C11S C12S 1.552(12) . ?
C12S C3Y 1.51(2) . ?
O1M C43 1.140(18) . ?
N7S C43K 1.25(4) . ?
N7S C7L 1.29(3) . ?
N7S C3X 1.472(19) . ?
C6L C11L 1.414(14) . ?
C6L C43K 1.598(13) . ?
C11L C3X 1.52(2) . ?
O1T C43K 1.44(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
O6 Zn1 O5 110.96(11) . . ?
O6 Zn1 O4 122.01(12) . . ?
O5 Zn1 O4 109.76(11) . . ?
O6 Zn1 O12 113.09(11) . . ?
O5 Zn1 O12 116.87(12) . . ?
O4 Zn1 O12 81.68(11) . . ?
O6 Zn1 Zn5 138.23(8) . . ?
O5 Zn1 Zn5 110.65(8) . . ?
O4 Zn1 Zn5 43.05(8) . . ?
O12 Zn1 Zn5 41.02(7) . . ?
O9 Zn2 O2 113.45(11) . . ?
O9 Zn2 O8 110.80(11) . . ?
O2 Zn2 O8 121.82(11) . . ?
O9 Zn2 O13 113.96(12) . 2_445 ?
O2 Zn2 O13 111.04(11) . 2_445 ?
O8 Zn2 O13 82.04(11) . 2_445 ?
O9 Zn2 Zn4 110.91(8) . . ?
O2 Zn2 Zn4 135.07(8) . . ?
O8 Zn2 Zn4 42.89(7) . . ?
O13 Zn2 Zn4 40.92(7) 2_445 . ?
O3 Zn3 O14 113.76(11) . 2_546 ?
O3 Zn3 O7 109.78(11) . . ?
O14 Zn3 O7 119.05(13) 2_546 . ?
O3 Zn3 O11 119.47(11) . . ?
O14 Zn3 O11 82.06(11) 2_546 . ?
O7 Zn3 O11 110.72(11) . . ?
O3 Zn3 Zn6 121.16(8) . 2_546 ?
O14 Zn3 Zn6 41.06(8) 2_546 2_546 ?
O7 Zn3 Zn6 129.02(8) . 2_546 ?
O11 Zn3 Zn6 41.54(8) . 2_546 ?
O19 Zn4 O10 98.90(11) 2_445 . ?
O19 Zn4 O13 88.66(10) 2_445 2_445 ?
O10 Zn4 O13 147.34(12) . 2_445 ?
O19 Zn4 O20 105.04(13) 2_445 . ?
O10 Zn4 O20 106.19(12) . . ?
O13 Zn4 O20 102.32(12) 2_445 . ?
O19 Zn4 O8 160.32(11) 2_445 . ?
O10 Zn4 O8 85.69(10) . . ?
O13 Zn4 O8 77.74(10) 2_445 . ?
O20 Zn4 O8 91.84(12) . . ?
O19 Zn4 Zn2 128.34(8) 2_445 . ?
O10 Zn4 Zn2 123.95(8) . . ?
O13 Zn4 Zn2 39.69(7) 2_445 . ?
O20 Zn4 Zn2 90.43(10) . . ?
O8 Zn4 Zn2 39.68(7) . . ?
O15 Zn5 O18 98.70(12) . . ?
O15 Zn5 O21 102.09(13) . . ?
O18 Zn5 O21 110.70(13) . . ?
O15 Zn5 O12 88.39(10) . . ?
O18 Zn5 O12 139.96(12) . . ?
O21 Zn5 O12 106.09(13) . . ?
O15 Zn5 O4 161.64(10) . . ?
O18 Zn5 O4 85.67(11) . . ?
O21 Zn5 O4 92.87(12) . . ?
O12 Zn5 O4 77.16(11) . . ?
O15 Zn5 Zn1 128.03(7) . . ?
O18 Zn5 Zn1 122.50(8) . . ?
O21 Zn5 Zn1 92.11(10) . . ?
O12 Zn5 Zn1 39.78(7) . . ?
O4 Zn5 Zn1 39.58(7) . . ?
C25 O2 Zn2 113.2(2) . . ?
C4 O3 Zn3 121.9(2) . . ?
C20 O4 Zn1 132.6(2) . . ?
C20 O4 Zn5 111.3(2) . . ?
Zn1 O4 Zn5 97.36(11) . . ?
C2 O5 Zn1 118.6(2) . . ?
C3 O6 Zn1 116.3(2) . . ?
C14 O7 Zn3 118.0(2) . . ?
C6 O8 Zn2 128.6(2) . . ?
C6 O8 Zn4 112.6(2) . . ?
Zn2 O8 Zn4 97.43(11) . . ?
C1 O9 Zn2 122.3(2) . . ?
C1 O10 Zn4 125.0(2) 4_565 . ?
C7 O11 Zn3 127.6(2) . . ?
C7 O11 Zn6 126.7(2) . 2_546 ?
Zn3 O11 Zn6 99.35(11) . 2_546 ?
C5 O12 Zn1 131.6(2) . . ?
C5 O12 Zn5 127.8(2) . . ?
Zn1 O12 Zn5 99.20(11) . . ?
C18 O13 Zn2 130.5(2) . 2_455 ?
C18 O13 Zn4 129.0(2) . 2_455 ?
Zn2 O13 Zn4 99.39(11) 2_455 2_455 ?
C22 O14 Zn3 133.5(2) . 2_556 ?
C22 O14 Zn6 119.9(2) . . ?
Zn3 O14 Zn6 100.58(12) 2_556 . ?
C25 O15 Zn5 130.1(2) . . ?
C14 O16 Zn6 126.5(2) . 3_566 ?
C3 O17 Zn6 126.9(2) . . ?
C4 O18 Zn5 123.8(2) . . ?
C2 O19 Zn4 129.5(2) . 2_455 ?
C32 O20 Zn4 135.0(3) . . ?
C29 O21 Zn5 135.6(3) . . ?
C5 C92 C11 121.8(3) . 3_565 ?
C22 C31 C9 121.9(3) 4_575 . ?
C24 C91 C20 121.3(3) 3_566 . ?
O10 C1 O9 122.3(3) 4_665 . ?
O10 C1 C16 122.0(3) 4_665 . ?
O9 C1 C16 115.7(3) . . ?
O19 C2 O5 121.2(3) . . ?
O19 C2 C9 123.1(3) . . ?
O5 C2 C9 115.7(3) . . ?
O17 C3 O6 120.9(3) . . ?
O17 C3 C8 123.2(3) . . ?
O6 C3 C8 115.9(3) . . ?
O3 C4 O18 122.8(3) . . ?
O3 C4 C24 115.5(3) . . ?
O18 C4 C24 121.6(3) . . ?
O12 C5 C92 119.9(3) . . ?
O12 C5 C11 122.1(3) . . ?
C92 C5 C11 118.0(3) . . ?
O8 C6 C15 121.8(3) . . ?
O8 C6 C16 120.4(3) . 4_565 ?
C15 C6 C16 117.8(3) . 4_565 ?
O11 C7 C19 121.2(3) . . ?
O11 C7 C10 120.8(3) . . ?
C19 C7 C10 117.9(3) . . ?
C12 C8 C22 120.1(3) . . ?
C12 C8 C3 118.4(3) . . ?
C22 C8 C3 121.5(3) . . ?
C31 C9 C18 120.1(3) . . ?
C31 C9 C2 116.9(3) . . ?
C18 C9 C2 122.9(3) . . ?
C15 C10 C7 120.3(3) 4_665 . ?
C15 C10 C14 117.2(3) 4_665 4_665 ?
C7 C10 C14 122.5(3) . 4_665 ?
C92 C11 C5 120.2(3) 3_565 . ?
C92 C11 C25 116.6(3) 3_565 . ?
C5 C11 C25 123.1(3) . . ?
C8 C12 C18 122.2(3) . 4_675 ?
O7 C14 O16 122.0(3) . . ?
O7 C14 C10 115.6(3) . 4_565 ?
O16 C14 C10 122.4(3) . 4_565 ?
C6 C15 C10 121.8(3) . 4_565 ?
C19 C16 C6 120.3(3) . 4_665 ?
C19 C16 C1 117.5(3) . . ?
C6 C16 C1 122.1(3) 4_665 . ?
C32 N2S C1S 113.8(4) . . ?
C32 N2S C42 125.0(4) . . ?
C1S N2S C42 121.1(4) . . ?
O13 C18 C12 120.0(3) . 4_575 ?
O13 C18 C9 122.4(3) . . ?
C12 C18 C9 117.7(3) 4_575 . ?
C7 C19 C16 121.8(3) . . ?
O4 C20 C91 122.5(3) . . ?
O4 C20 C24 120.1(3) . . ?
C91 C20 C24 117.4(3) . . ?
O14 C22 C31 120.7(3) . 4_675 ?
O14 C22 C8 121.3(3) . . ?
C31 C22 C8 118.0(4) 4_675 . ?
C29 N3S C28 124.4(4) . . ?
C29 N3S C34 115.3(4) . . ?
C28 N3S C34 120.2(4) . . ?
C91 C24 C20 121.3(3) 3_566 . ?
C91 C24 C4 118.1(3) 3_566 . ?
C20 C24 C4 120.6(3) . . ?
O15 C25 O2 120.8(3) . . ?
O15 C25 C11 122.3(3) . . ?
O2 C25 C11 116.8(3) . . ?
O21 C29 N3S 125.7(5) . . ?
O21 C29 C20S 124.6(4) . . ?
N3S C29 C20S 109.5(4) . . ?
O20 C32 N2S 123.9(4) . . ?
O20 C32 C37 126.5(4) . . ?
N2S C32 C37 109.6(4) . . ?
N3S C34 C21S 102.4(4) . . ?
C2S C37 C32 105.2(5) . . ?
N2S C1S C2S 104.6(5) . . ?
C37 C2S C1S 106.7(5) . . ?
C21S C20S C29 104.6(4) . . ?
C20S C21S C34 105.7(4) . . ?
O1N Zn6 O16 105.5(2) . 3_566 ?
O1N Zn6 O17 94.9(2) . . ?
O16 Zn6 O17 98.74(11) 3_566 . ?
O1N Zn6 O14 93.1(2) . . ?
O16 Zn6 O14 160.19(12) 3_566 . ?
O17 Zn6 O14 85.96(11) . . ?
O1N Zn6 O11 117.2(2) . 2_556 ?
O16 Zn6 O11 88.42(11) 3_566 2_556 ?
O17 Zn6 O11 144.00(13) . 2_556 ?
O14 Zn6 O11 76.96(11) . 2_556 ?
O16 Zn6 O1O 89.3(4) 3_566 . ?
O17 Zn6 O1O 117.2(4) . . ?
O14 Zn6 O1O 105.8(3) . . ?
O11 Zn6 O1O 98.0(3) 2_556 . ?
O1N Zn6 Zn3 104.48(19) . 2_556 ?
O16 Zn6 Zn3 127.28(8) 3_566 2_556 ?
O17 Zn6 Zn3 120.62(9) . 2_556 ?
O14 Zn6 Zn3 38.36(7) . 2_556 ?
O11 Zn6 Zn3 39.10(7) 2_556 2_556 ?
N1N C1P O1N 146.2(12) . . ?
N1N C1P C4N 102.8(9) . . ?
O1N C1P C4N 111.0(8) . . ?
C1P O1N Zn6 147.8(7) . . ?
C1P N1N C6N 112.9(12) . . ?
C1P N1N C2N 124.7(14) . . ?
C6N N1N C2N 122.0(12) . . ?
N1N C2N C3N 100.6(10) . . ?
C3N C4N C1P 102.8(8) . . ?
C4N C3N C2N 108.8(8) . . ?
O1O C1J N4O 167(2) . . ?
O1O C1J C3O 105.5(15) . . ?
N4O C1J C3O 86.7(13) . . ?
C2O C3O C1J 104(2) . . ?
C1J N4O C1O 136(2) . . ?
C1J N4O C3K 106.8(16) . . ?
C1O N4O C3K 117.1(16) . . ?
N4O C1O C2O 103.2(17) . . ?
C1O C2O C3O 110(2) . . ?
C1J O1O Zn6 161.8(15) . . ?
C43 N1S C3Y 112.0(10) . . ?
C43 N1S C36 125.5(8) . . ?
C3Y N1S C36 122.4(10) . . ?
C43 C11S C12S 106.6(8) . . ?
C3Y C12S C11S 104.4(7) . . ?
O1M C43 N1S 119.2(13) . . ?
O1M C43 C11S 131.8(14) . . ?
N1S C43 C11S 108.8(9) . . ?
N1S C3Y C12S 107.9(10) . . ?
C43K N7S C7L 125(3) . . ?
C43K N7S C3X 126(3) . . ?
C7L N7S C3X 109(2) . . ?
C11L C6L C43K 110(3) . . ?
C6L C11L C3X 106(3) . . ?
N7S C43K O1T 144(3) . . ?
N7S C43K C6L 97(3) . . ?
O1T C43K C6L 117(3) . . ?
N7S C3X C11L 98(3) . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.100

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_utsa74
_database_code_depnum_ccdc_archive 'CCDC 1884102'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H2 O7 Zn2'
_chemical_formula_sum            'C8 H2 O7 Zn2'
_chemical_formula_weight         340.88

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   22.970(5)
_cell_length_b                   22.970(5)
_cell_length_c                   15.910(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7270(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3425
_cell_measurement_theta_min      1
_cell_measurement_theta_max      40

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             4796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.164
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.72656
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'PILATUS DECTRIS'
_diffrn_measurement_method       'profile data from \fi-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31595
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.813
_diffrn_reflns_theta_max         29.337
_diffrn_reflns_theta_full        25.845
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1943
_reflns_number_gt                1817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       MxCube
_computing_cell_refinement       'xds (kabsch, 2010)'
_computing_data_reduction        'xds (kabsch, 2010)'
_computing_structure_solution    'SHELXT2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²+56.9912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1943
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.42830(3) 0.000000 0.250000 0.0323(2) Uani 1 2 d S T P . .
O2 O 0.50050(18) 0.0163(2) 0.32794(18) 0.0541(10) Uani 1 1 d . . . . .
O8 O 0.3653(2) 0.06929(18) 0.32989(18) 0.0568(11) Uani 1 1 d . . . . .
O9 O 0.41907(17) 0.07495(16) 0.21258(18) 0.0405(7) Uani 1 1 d . . . . .
C4 C 0.3568(3) 0.1304(2) 0.2120(2) 0.0409(10) Uani 1 1 d . . . . .
C3 C 0.4414(2) -0.0152(3) 0.4580(2) 0.0426(11) Uani 1 1 d . . . . .
H3 H 0.401825 -0.025531 0.430095 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3819(3) 0.0897(2) 0.2554(2) 0.0413(10) Uani 1 1 d . . . . .
C1 C 0.5005(2) 0.0082(3) 0.4119(3) 0.0435(11) Uani 1 1 d . . . . .
Zn2 Zn 0.54442(6) -0.03037(7) 0.25843(6) 0.0473(3) Uani 0.5 1 d . . P . .
O1S O 0.4953(6) -0.1270(7) 0.2991(6) 0.093(4) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O9 1.931(3) 4 ?
Zn1 O9 1.931(3) . ?
Zn1 O2 1.951(3) 4 ?
Zn1 O2 1.951(3) . ?
Zn1 Zn2 3.0789(13) . ?
Zn1 Zn2 3.0789(13) 4 ?
O2 C1 1.349(5) . ?
O2 Zn2 2.087(3) 4 ?
O2 Zn2 2.115(4) . ?
O8 C2 1.262(5) . ?
O8 Zn2 1.954(3) 36 ?
O8 Zn2 2.148(4) 32 ?
O9 C2 1.264(6) . ?
C4 C1 1.400(6) 32 ?
C4 C3 1.402(6) 14_544 ?
C4 C2 1.490(6) . ?
C3 C1 1.392(6) . ?
Zn2 Zn2 1.238(3) 4 ?
Zn2 O1S 2.028(12) . ?

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
O9 Zn1 O9 112.5(2) 4 . ?
O9 Zn1 O2 119.10(17) 4 4 ?
O9 Zn1 O2 110.58(15) . 4 ?
O9 Zn1 O2 110.58(15) 4 . ?
O9 Zn1 O2 119.10(17) . . ?
O2 Zn1 O2 82.15(18) 4 . ?
O9 Zn1 Zn2 112.29(10) 4 . ?
O9 Zn1 Zn2 135.17(10) . . ?
O2 Zn1 Zn2 41.97(9) 4 . ?
O2 Zn1 Zn2 42.82(11) . . ?
O9 Zn1 Zn2 135.17(10) 4 4 ?
O9 Zn1 Zn2 112.30(10) . 4 ?
O2 Zn1 Zn2 42.82(11) 4 4 ?
O2 Zn1 Zn2 41.97(9) . 4 ?
Zn2 Zn1 Zn2 23.19(5) . 4 ?
C1 O2 Zn1 131.4(3) . . ?
C1 O2 Zn2 128.1(3) . 4 ?
Zn1 O2 Zn2 99.33(13) . 4 ?
C1 O2 Zn2 114.5(3) . . ?
Zn1 O2 Zn2 98.36(15) . . ?
Zn2 O2 Zn2 34.25(9) 4 . ?
C2 O8 Zn2 126.4(3) . 36 ?
C2 O8 Zn2 124.7(3) . 32 ?
Zn2 O8 Zn2 34.71(9) 36 32 ?
C2 O9 Zn1 117.6(3) . . ?
C1 C4 C3 119.8(4) 32 14_544 ?
C1 C4 C2 122.8(4) 32 . ?
C3 C4 C2 117.3(4) 14_544 . ?
C1 C3 C4 121.6(4) . 9 ?
O8 C2 O9 121.7(4) . . ?
O8 C2 C4 121.9(4) . . ?
O9 C2 C4 116.3(4) . . ?
O2 C1 C3 120.5(4) . . ?
O2 C1 C4 120.9(4) . 33_545 ?
C3 C1 C4 118.6(4) . 33_545 ?
Zn2 Zn2 O8 81.25(16) 4 30 ?
Zn2 Zn2 O2 74.14(14) 4 4 ?
O8 Zn2 O2 87.69(13) 30 4 ?
Zn2 Zn2 O2 71.61(13) 4 . ?
O8 Zn2 O2 150.91(18) 30 . ?
O2 Zn2 O2 75.20(17) 4 . ?
Zn2 Zn2 O1S 173.9(3) 4 . ?
O8 Zn2 O1S 103.8(3) 30 . ?
O2 Zn2 O1S 109.3(4) 4 . ?
O2 Zn2 O1S 104.0(3) . . ?
Zn2 Zn2 O8 64.04(13) 4 33_545 ?
O8 Zn2 O8 95.51(18) 30 33_545 ?
O2 Zn2 O8 136.92(19) 4 33_545 ?
O2 Zn2 O8 82.13(14) . 33_545 ?
O1S Zn2 O8 111.5(4) . 33_545 ?
Zn2 Zn2 Zn1 78.41(3) 4 . ?
O8 Zn2 Zn1 126.03(11) 30 . ?
O2 Zn2 Zn1 38.70(9) 4 . ?
O2 Zn2 Zn1 38.82(9) . . ?
O1S Zn2 Zn1 101.0(3) . . ?
O8 Zn2 Zn1 118.36(11) 33_545 . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.146



