# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_lium1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2078553'
_audit_update_record             
;
2021-06-05 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H14 N2 O10 S2 Zn), 3(C36 H36 N24 O12)'
_chemical_formula_sum            'C144 H136 N76 O56 S4 Zn2'
_chemical_formula_weight         4086.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   31.654(5)
_cell_length_b                   20.851(3)
_cell_length_c                   15.488(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.774(5)
_cell_angle_gamma                90
_cell_volume                     10186(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9307
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      50.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             4208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.486
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24290
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.540
_diffrn_reflns_theta_max         50.741
_diffrn_reflns_theta_full        50.741
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5557
_reflns_number_gt                4704
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.1242P)²+139.5486P] 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         5557
_refine_ls_number_parameters     654
_refine_ls_number_restraints     636
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1128
_refine_ls_wR_factor_ref         0.3096
_refine_ls_wR_factor_gt          0.2992
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.090
_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
Zn01 Zn 0.500000 0.33271(11) 0.500000 0.0774(7) Uani 1 2 d S T P . .
S002 S 0.65281(9) 0.17498(13) 0.27788(16) 0.0648(8) Uani 1 1 d . . . . .
O11 O 0.2601(3) 0.500000 1.0653(6) 0.062(2) Uani 1 2 d S T P . .
O15 O 0.2950(2) 0.3511(3) 0.7504(4) 0.0628(18) Uani 1 1 d . . . . .
O10 O 0.2725(2) 0.3437(3) 0.9601(4) 0.0619(18) Uani 1 1 d . . . . .
O16 O 0.3094(3) 0.500000 0.6444(6) 0.066(3) Uani 1 2 d S T P . .
O17 O 0.1194(3) 0.500000 0.5286(7) 0.072(3) Uani 1 2 d S T P . .
O12 O 0.0700(3) 0.500000 0.9313(7) 0.081(3) Uani 1 2 d S T P . .
N15 N 0.2188(2) 0.2804(4) 0.8943(4) 0.0503(18) Uani 1 1 d . . . . .
N13 N 0.2344(2) 0.2890(4) 0.7435(4) 0.0542(19) Uani 1 1 d . . . . .
O6 O 0.4568(4) 0.500000 0.7041(7) 0.086(3) Uani 1 2 d S T P . .
O14 O 0.1064(2) 0.3433(4) 0.6241(5) 0.078(2) Uani 1 1 d . . . . .
O13 O 0.0847(2) 0.3506(4) 0.8299(5) 0.083(2) Uani 1 1 d . . . . .
O1 O 0.5645(2) 0.3333(4) 0.5232(5) 0.082(2) Uani 1 1 d . . . . .
N9 N 0.2568(2) 0.4472(4) 0.5614(4) 0.0540(18) Uani 1 1 d . . . . .
N19 N 0.1973(2) 0.4471(4) 1.0703(5) 0.0562(19) Uani 1 1 d . . . . .
O4 O 0.6385(3) 0.1083(3) 0.2934(5) 0.078(2) Uani 1 1 d . . . . .
N16 N 0.2049(2) 0.3426(4) 1.0034(5) 0.0568(19) Uani 1 1 d . . . . .
N8 N 0.2504(2) 0.3417(4) 0.6262(5) 0.0560(19) Uani 1 1 d . . . . .
N7 N 0.4033(2) 0.4478(4) 0.7692(5) 0.0562(19) Uani 1 1 d . . . . .
N11 N 0.1742(2) 0.3439(4) 0.5802(5) 0.0554(18) Uani 1 1 d . . . . .
N14 N 0.1447(2) 0.2875(4) 0.8381(5) 0.061(2) Uani 1 1 d . . . . .
O3 O 0.6980(2) 0.1843(4) 0.3045(5) 0.083(2) Uani 1 1 d . . . . .
O5 O 0.6405(3) 0.1947(4) 0.1893(4) 0.099(3) Uani 1 1 d . . . . .
N1 N 0.5167(2) 0.2649(4) 0.4071(5) 0.063(2) Uani 1 1 d . . . . .
N10 N 0.1831(2) 0.4464(4) 0.5125(5) 0.0595(19) Uani 1 1 d . . . . .
N18 N 0.1228(2) 0.4462(4) 1.0167(5) 0.063(2) Uani 1 1 d . . . . .
N12 N 0.1597(3) 0.2799(5) 0.6868(5) 0.071(2) Uani 1 1 d . . . . .
N17 N 0.1288(2) 0.3420(4) 0.9558(5) 0.065(2) Uani 1 1 d . . . . .
O9 O 0.4953(3) 0.3597(5) 1.2226(6) 0.102(3) Uani 1 1 d . . . . .
N6 N 0.3652(3) 0.4466(6) 0.8997(6) 0.087(3) Uani 1 1 d . . . . .
C27 C 0.2217(4) 0.500000 1.0683(8) 0.049(3) Uani 1 2 d S T P . .
C5 C 0.5799(3) 0.2231(5) 0.3449(6) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.3618(3) 0.500000 1.0295(7) 0.121(5) Uani 1 2 d S T P . .
C21 C 0.2350(3) 0.3254(5) 0.9544(6) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.4356(3) 0.3477(5) 0.8187(6) 0.082(3) Uani 1 1 d . . . . .
C10 C 0.2747(3) 0.3821(5) 0.5719(6) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.275400 0.361941 0.514205 0.067 Uiso 1 1 calc R U . . .
H10B H 0.304295 0.385168 0.598096 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2627(3) 0.3294(4) 0.7116(6) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.6472(3) 0.2618(5) 0.4065(6) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.677163 0.263171 0.406330 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2777(4) 0.500000 0.5957(8) 0.052(3) Uani 1 2 d S T P . .
C12 C 0.2250(3) 0.4629(5) 0.4925(6) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.231983 0.444884 0.435541 0.063 Uiso 1 1 calc R U . . .
C019 C 0.4248(4) 0.500000 0.7443(8) 0.050(3) Uani 1 2 d S T P . .
C2 C 0.6277(3) 0.2996(5) 0.4675(6) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.644198 0.324817 0.508701 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2126(3) 0.3067(5) 0.5963(6) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.217617 0.278885 0.545639 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1558(5) 0.500000 0.5205(8) 0.053(3) Uani 1 2 d S T P . .
C22 C 0.1758(3) 0.2645(5) 0.9074(6) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.172335 0.217727 0.919113 0.067 Uiso 1 1 calc R U . . .
O8 O 0.4012(3) 0.3522(6) 1.0967(6) 0.135(4) Uani 1 1 d . . . . .
C26 C 0.2135(3) 0.3818(5) 1.0797(6) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.244594 0.383665 1.094016 0.070 Uiso 1 1 calc R U . . .
H26B H 0.200865 0.361094 1.128963 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5605(3) 0.2616(5) 0.4033(6) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.6245(3) 0.2226(5) 0.3468(5) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.1655(3) 0.3058(5) 0.9849(6) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.159748 0.278212 1.035483 0.067 Uiso 1 1 calc R U . . .
C1 C 0.5843(3) 0.2990(5) 0.4659(6) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.2425(3) 0.2555(5) 0.8261(5) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.235450 0.209574 0.817404 0.063 Uiso 1 1 calc R U . . .
H20B H 0.273164 0.258361 0.844747 0.063 Uiso 1 1 calc R U . . .
N5 N 0.3959(4) 0.3464(6) 0.9461(7) 0.108(3) Uani 1 1 d . . . . .
C01N C 0.3654(3) 0.4645(5) 0.8100(6) 0.068(3) Uani 1 1 d . . . . .
H01N H 0.339611 0.447578 0.775741 0.081 Uiso 1 1 calc R U . . .
C28 C 0.1531(3) 0.4632(5) 1.0858(6) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.145231 0.445647 1.142386 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1422(3) 0.3251(5) 0.6298(6) 0.061(2) Uani 1 1 d . . . . .
C16 C 0.2025(3) 0.2654(5) 0.6771(6) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.206386 0.218630 0.665964 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1020(4) 0.500000 0.9810(9) 0.060(3) Uani 1 2 d S T P . .
C7 C 0.5512(3) 0.1847(5) 0.2861(6) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.562438 0.157559 0.244346 0.078 Uiso 1 1 calc R U . . .
O2 O 0.5018(3) 0.4090(5) 0.5977(7) 0.124(4) Uani 1 1 d . . . . .
C01U C 0.4148(4) 0.3832(5) 0.7468(6) 0.065(3) Uani 1 1 d . . . . .
H01A H 0.433958 0.385111 0.699468 0.078 Uiso 1 1 calc R U . . .
H01B H 0.388913 0.359878 0.724756 0.078 Uiso 1 1 calc R U . . .
C01V C 0.3643(5) 0.500000 0.9508(11) 0.095(5) Uani 1 2 d S T P . .
C8 C 0.5098(4) 0.1881(6) 0.2914(7) 0.073(3) Uani 1 1 d . . . . .
H8 H 0.491364 0.162418 0.254175 0.088 Uiso 1 1 calc R U . . .
N3 N 0.5129(4) 0.2945(5) 1.1041(7) 0.105(4) Uani 1 1 d . . . . .
C13 C 0.1644(3) 0.3828(5) 0.5039(6) 0.066(3) Uani 1 1 d . . . . .
H13A H 0.133264 0.386991 0.493249 0.079 Uiso 1 1 calc R U . . .
H13B H 0.175039 0.361087 0.453209 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1361(3) 0.2529(6) 0.7558(6) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.144004 0.207264 0.764333 0.089 Uiso 1 1 calc R U . . .
H19B H 0.105369 0.254799 0.737876 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1158(3) 0.3286(5) 0.8707(7) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.4930(3) 0.2282(6) 0.3499(8) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.463029 0.230290 0.350236 0.089 Uiso 1 1 calc R U . . .
C25 C 0.1047(3) 0.3830(6) 1.0079(8) 0.076(3) Uani 1 1 d . . . . .
H25A H 0.103683 0.363716 1.066088 0.091 Uiso 1 1 calc R U . . .
H25B H 0.075318 0.386251 0.981095 0.091 Uiso 1 1 calc R U . . .
C024 C 0.4146(5) 0.3309(9) 1.0277(10) 0.111(4) Uani 1 1 d . . . . .
N2 N 0.4457(5) 0.2891(7) 1.0177(8) 0.134(4) Uani 1 1 d . . . . .
C027 C 0.4133(5) 0.3108(6) 0.8796(10) 0.112(4) Uani 1 1 d . . . . .
H027 H 0.391757 0.281698 0.849377 0.134 Uiso 1 1 calc R U . . .
C028 C 0.4495(6) 0.2726(6) 0.9291(10) 0.124(4) Uani 1 1 d . . . . .
H028 H 0.445693 0.225418 0.919616 0.148 Uiso 1 1 calc R U . . .
C029 C 0.3588(4) 0.3816(9) 0.9298(8) 0.116(4) Uani 1 1 d . . . . .
H02A H 0.344064 0.383600 0.983648 0.140 Uiso 1 1 calc R U . . .
H02B H 0.340061 0.358755 0.885722 0.140 Uiso 1 1 calc R U . . .
C02A C 0.4706(6) 0.2639(7) 1.0951(10) 0.146(7) Uani 1 1 d . . . . .
H02C H 0.473756 0.216897 1.089822 0.175 Uiso 1 1 calc R U . . .
H02D H 0.455490 0.272811 1.147299 0.175 Uiso 1 1 calc R U . . .
C0AA C 0.5209(5) 0.3382(6) 1.1773(9) 0.087(4) Uani 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
Zn01 O1 2.043(7) 2_656 ?
Zn01 O1 2.043(7) . ?
Zn01 N1 2.115(9) . ?
Zn01 N1 2.115(9) 2_656 ?
Zn01 O2 2.194(9) 2_656 ?
Zn01 O2 2.194(9) . ?
S002 O5 1.454(8) . ?
S002 O3 1.467(8) . ?
S002 O4 1.487(8) . ?
S002 C4 1.757(9) . ?
O11 C27 1.218(15) . ?
O15 C17 1.226(11) . ?
O10 C21 1.241(10) . ?
O16 C11 1.204(15) . ?
O17 C14 1.170(16) . ?
O12 C29 1.219(16) . ?
N15 C21 1.389(12) . ?
N15 C22 1.431(11) . ?
N15 C20 1.443(11) . ?
N13 C17 1.353(12) . ?
N13 C20 1.461(11) . ?
N13 C16 1.467(11) . ?
O6 C019 1.232(16) . ?
O14 C18 1.191(12) . ?
O13 C24 1.216(12) . ?
O1 C1 1.335(11) . ?
N9 C11 1.368(11) . ?
N9 C12 1.442(11) . ?
N9 C10 1.475(12) . ?
N19 C27 1.350(10) . ?
N19 C26 1.458(12) . ?
N19 C28 1.478(12) . ?
N16 C21 1.318(12) . ?
N16 C26 1.445(12) . ?
N16 C23 1.472(11) . ?
N8 C17 1.370(11) . ?
N8 C15 1.445(12) . ?
N8 C10 1.455(12) . ?
N7 C019 1.355(11) . ?
N7 C01U 1.445(13) . ?
N7 C01N 1.445(12) . ?
N11 C18 1.378(13) . ?
N11 C13 1.445(12) . ?
N11 C15 1.446(12) . ?
N14 C24 1.377(13) . ?
N14 C19 1.471(13) . ?
N14 C22 1.475(11) . ?
N1 C9 1.350(13) . ?
N1 C6 1.392(12) . ?
N10 C14 1.424(12) . ?
N10 C12 1.430(12) . ?
N10 C13 1.453(12) . ?
N18 C29 1.391(11) . ?
N18 C28 1.421(12) . ?
N18 C25 1.439(14) . ?
N12 C18 1.376(13) . ?
N12 C16 1.409(12) . ?
N12 C19 1.465(12) . ?
N17 C24 1.377(13) . ?
N17 C23 1.428(12) . ?
N17 C25 1.437(13) . ?
O9 C0AA 1.200(16) . ?
N6 C01V 1.367(13) . ?
N6 C01N 1.439(13) . ?
N6 C029 1.452(18) . ?
C5 C6 1.389(13) . ?
C5 C4 1.411(13) . ?
C5 C7 1.467(14) . ?
O7 C01V 1.23(2) . ?
N4 C0AA 1.389(17) 2_657 ?
N4 C027 1.446(17) . ?
N4 C01U 1.448(13) . ?
C3 C4 1.388(13) . ?
C3 C2 1.411(13) . ?
C12 C12 1.546(19) 6_565 ?
C2 C1 1.372(13) . ?
C15 C16 1.574(13) . ?
C22 C23 1.534(14) . ?
O8 C024 1.26(2) . ?
C6 C1 1.412(13) . ?
N5 C024 1.388(17) . ?
N5 C029 1.388(19) . ?
N5 C027 1.42(2) . ?
C01N C01N 1.48(2) 6_565 ?
C28 C28 1.53(2) 6_565 ?
C7 C8 1.324(14) . ?
C8 C9 1.372(15) . ?
N3 C028 1.41(2) 2_657 ?
N3 C0AA 1.461(17) . ?
N3 C02A 1.479(18) . ?
C024 N2 1.33(2) . ?
N2 C028 1.43(2) . ?
N2 C02A 1.474(16) . ?
C027 C028 1.55(2) . ?

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
O1 Zn01 O1 179.3(5) 2_656 . ?
O1 Zn01 N1 100.8(3) 2_656 . ?
O1 Zn01 N1 79.7(3) . . ?
O1 Zn01 N1 79.7(3) 2_656 2_656 ?
O1 Zn01 N1 100.8(3) . 2_656 ?
N1 Zn01 N1 96.1(4) . 2_656 ?
O1 Zn01 O2 84.6(3) 2_656 2_656 ?
O1 Zn01 O2 94.9(4) . 2_656 ?
N1 Zn01 O2 90.5(4) . 2_656 ?
N1 Zn01 O2 163.8(3) 2_656 2_656 ?
O1 Zn01 O2 94.9(4) 2_656 . ?
O1 Zn01 O2 84.6(3) . . ?
N1 Zn01 O2 163.8(3) . . ?
N1 Zn01 O2 90.5(4) 2_656 . ?
O2 Zn01 O2 87.0(6) 2_656 . ?
O5 S002 O3 114.0(5) . . ?
O5 S002 O4 110.9(5) . . ?
O3 S002 O4 112.3(5) . . ?
O5 S002 C4 107.7(4) . . ?
O3 S002 C4 106.8(5) . . ?
O4 S002 C4 104.6(5) . . ?
C21 N15 C22 111.4(7) . . ?
C21 N15 C20 123.2(7) . . ?
C22 N15 C20 125.4(7) . . ?
C17 N13 C20 123.0(7) . . ?
C17 N13 C16 113.0(7) . . ?
C20 N13 C16 120.9(8) . . ?
C1 O1 Zn01 113.3(6) . . ?
C11 N9 C12 112.9(8) . . ?
C11 N9 C10 121.9(8) . . ?
C12 N9 C10 121.9(7) . . ?
C27 N19 C26 124.5(8) . . ?
C27 N19 C28 111.7(8) . . ?
C26 N19 C28 121.9(8) . . ?
C21 N16 C26 121.9(8) . . ?
C21 N16 C23 112.8(8) . . ?
C26 N16 C23 123.6(8) . . ?
C17 N8 C15 112.1(8) . . ?
C17 N8 C10 123.0(8) . . ?
C15 N8 C10 124.8(7) . . ?
C019 N7 C01U 122.5(8) . . ?
C019 N7 C01N 112.7(9) . . ?
C01U N7 C01N 124.4(8) . . ?
C18 N11 C13 119.9(8) . . ?
C18 N11 C15 113.4(8) . . ?
C13 N11 C15 124.2(8) . . ?
C24 N14 C19 122.9(8) . . ?
C24 N14 C22 111.0(8) . . ?
C19 N14 C22 122.4(9) . . ?
C9 N1 C6 116.4(9) . . ?
C9 N1 Zn01 131.9(7) . . ?
C6 N1 Zn01 111.6(6) . . ?
C14 N10 C12 114.3(8) . . ?
C14 N10 C13 118.6(8) . . ?
C12 N10 C13 125.3(8) . . ?
C29 N18 C28 111.5(9) . . ?
C29 N18 C25 122.0(8) . . ?
C28 N18 C25 122.5(9) . . ?
C18 N12 C16 114.7(8) . . ?
C18 N12 C19 121.9(9) . . ?
C16 N12 C19 123.2(9) . . ?
C24 N17 C23 111.4(9) . . ?
C24 N17 C25 122.0(9) . . ?
C23 N17 C25 126.4(8) . . ?
C01V N6 C01N 110.5(12) . . ?
C01V N6 C029 124.3(10) . . ?
C01N N6 C029 124.3(11) . . ?
O11 C27 N19 125.2(5) . . ?
O11 C27 N19 125.2(5) . 6_565 ?
N19 C27 N19 109.7(11) . 6_565 ?
C6 C5 C4 119.1(9) . . ?
C6 C5 C7 115.8(9) . . ?
C4 C5 C7 125.0(9) . . ?
O10 C21 N16 127.4(9) . . ?
O10 C21 N15 123.6(8) . . ?
N16 C21 N15 109.0(8) . . ?
C0AA N4 C027 115.6(11) 2_657 . ?
C0AA N4 C01U 119.5(11) 2_657 . ?
C027 N4 C01U 124.0(11) . . ?
N8 C10 N9 112.3(7) . . ?
O15 C17 N13 126.8(8) . . ?
O15 C17 N8 124.2(9) . . ?
N13 C17 N8 109.0(8) . . ?
C4 C3 C2 122.9(9) . . ?
O16 C11 N9 126.4(6) . 6_565 ?
O16 C11 N9 126.4(6) . . ?
N9 C11 N9 107.1(11) 6_565 . ?
N10 C12 N9 112.8(7) . . ?
N10 C12 C12 103.9(5) . 6_565 ?
N9 C12 C12 103.1(5) . 6_565 ?
O6 C019 N7 126.6(6) . . ?
O6 C019 N7 126.6(6) . 6_565 ?
N7 C019 N7 106.7(11) . 6_565 ?
C1 C2 C3 118.4(9) . . ?
N8 C15 N11 116.7(8) . . ?
N8 C15 C16 103.8(7) . . ?
N11 C15 C16 102.0(8) . . ?
O17 C14 N10 128.3(6) . 6_565 ?
O17 C14 N10 128.3(6) . . ?
N10 C14 N10 103.4(11) 6_565 . ?
N15 C22 N14 114.1(8) . . ?
N15 C22 C23 104.3(7) . . ?
N14 C22 C23 102.4(8) . . ?
N16 C26 N19 113.9(8) . . ?
C5 C6 N1 123.5(9) . . ?
C5 C6 C1 121.8(8) . . ?
N1 C6 C1 114.7(8) . . ?
C3 C4 C5 118.1(8) . . ?
C3 C4 S002 118.4(7) . . ?
C5 C4 S002 123.5(7) . . ?
N17 C23 N16 116.0(8) . . ?
N17 C23 C22 105.7(7) . . ?
N16 C23 C22 102.3(7) . . ?
O1 C1 C2 120.5(9) . . ?
O1 C1 C6 120.0(8) . . ?
C2 C1 C6 119.6(9) . . ?
N15 C20 N13 113.9(8) . . ?
C024 N5 C029 125.4(16) . . ?
C024 N5 C027 112.1(15) . . ?
C029 N5 C027 121.2(11) . . ?
N6 C01N N7 115.5(8) . . ?
N6 C01N C01N 105.0(7) . 6_565 ?
N7 C01N C01N 103.9(5) . 6_565 ?
N18 C28 N19 114.2(8) . . ?
N18 C28 C28 104.4(5) . 6_565 ?
N19 C28 C28 103.2(5) . 6_565 ?
O14 C18 N12 126.5(10) . . ?
O14 C18 N11 127.4(10) . . ?
N12 C18 N11 106.1(9) . . ?
N12 C16 N13 117.9(8) . . ?
N12 C16 C15 103.2(8) . . ?
N13 C16 C15 101.5(7) . . ?
O12 C29 N18 126.3(6) . 6_565 ?
O12 C29 N18 126.3(6) . . ?
N18 C29 N18 107.3(11) 6_565 . ?
C8 C7 C5 119.8(10) . . ?
N7 C01U N4 113.6(8) . . ?
O7 C01V N6 125.5(8) . . ?
O7 C01V N6 125.5(7) . 6_565 ?
N6 C01V N6 109.0(15) . 6_565 ?
C7 C8 C9 120.9(11) . . ?
C028 N3 C0AA 112.8(12) 2_657 . ?
C028 N3 C02A 127.7(13) 2_657 . ?
C0AA N3 C02A 116.0(15) . . ?
N11 C13 N10 112.4(7) . . ?
N12 C19 N14 112.1(8) . . ?
O13 C24 N17 125.8(11) . . ?
O13 C24 N14 125.3(10) . . ?
N17 C24 N14 108.9(8) . . ?
N1 C9 C8 123.6(10) . . ?
N17 C25 N18 112.0(9) . . ?
O8 C024 N2 129.1(15) . . ?
O8 C024 N5 122.7(18) . . ?
N2 C024 N5 108.1(17) . . ?
C024 N2 C028 112.9(13) . . ?
C024 N2 C02A 119.2(16) . . ?
C028 N2 C02A 127.8(17) . . ?
N5 C027 N4 115.9(11) . . ?
N5 C027 C028 103.1(12) . . ?
N4 C027 C028 102.5(13) . . ?
N3 C028 N2 114.3(11) 2_657 . ?
N3 C028 C027 105.4(12) 2_657 . ?
N2 C028 C027 103.5(15) . . ?
N5 C029 N6 114.5(10) . . ?
N2 C02A N3 109.9(11) . . ?
O9 C0AA N4 129.4(13) . 2_657 ?
O9 C0AA N3 127.3(15) . . ?
N4 C0AA N3 103.3(13) 2_657 . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.103


# start Validation Reply Form
_vrf_THETM01_lium1_0m_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
# end Validation Reply Form

