# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2361511'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Jedrzejowska'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens. 1.37Ang From C11C 2.72 eA-3
RESPONSE: The residual density peak could not be modeled as any 
chemically sens. 
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 N12 O4 W Zn1.50'
_chemical_formula_weight         838.55

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'
W W -0.8490 6.8722 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.8046(7)
_cell_length_b                   11.0611(7)
_cell_length_c                   16.2733(11)
_cell_angle_alpha                85.355(3)
_cell_angle_beta                 83.387(4)
_cell_angle_gamma                68.662(3)
_cell_volume                     1631.46(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37032
_cell_measurement_theta_min      4.608
_cell_measurement_theta_max      51.276

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.665
_shelx_estimated_absorpt_T_min   0.166
_shelx_estimated_absorpt_T_max   0.456
_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(0)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18045
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         25.695
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6083
_reflns_number_gt                5278
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0234P)²+15.9452P] 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         6083
_refine_ls_number_parameters     397
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.164
_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
W1 W 0.70521(4) 0.65513(3) 0.79736(2) 0.01207(10) Uani 1 1 d . . . . .
Zn1 Zn 1.000000 0.500000 0.500000 0.0147(3) Uani 1 2 d S . P . .
Zn2 Zn 0.23391(10) 0.54464(8) 0.89864(6) 0.0161(2) Uani 1 1 d . . . . .
O1CS O 0.7874(7) 0.5493(5) 0.4614(4) 0.0227(13) Uani 1 1 d . . . . .
N4 N 0.2765(7) 0.4419(6) 1.0044(4) 0.0184(15) Uani 1 1 d . . . . .
O4CS O 0.1396(7) 0.7189(5) 0.9610(4) 0.0272(14) Uani 1 1 d . . . . .
O3CS O 0.2888(7) 0.3886(5) 0.8216(4) 0.0290(15) Uani 1 1 d . . . . .
O2CS O 1.0055(8) 0.3097(5) 0.5294(4) 0.0315(16) Uani 1 1 d . . . . .
C3 C -0.0746(9) 0.6118(7) 0.8305(5) 0.0158(17) Uani 1 1 d . . . . .
N8 N 0.8126(9) 0.3336(7) 0.8047(5) 0.0280(18) Uani 1 1 d . . . . .
N3 N 0.0393(8) 0.5913(6) 0.8518(4) 0.0212(16) Uani 1 1 d . . . . .
N1 N 0.8950(8) 0.5515(6) 0.6191(4) 0.0168(14) Uani 1 1 d . . . . .
N2 N 0.4046(8) 0.5899(6) 0.8483(4) 0.0185(15) Uani 1 1 d . . . . .
C8 C 0.7758(9) 0.4469(8) 0.8011(5) 0.0176(17) Uani 1 1 d . . . . .
C2 C 0.5085(9) 0.6124(7) 0.8293(5) 0.0177(17) Uani 1 1 d . . . . .
C6 C 0.5521(9) 0.7495(7) 0.7045(5) 0.0145(16) Uani 1 1 d . . . . .
N1CS N 0.5731(8) 0.5746(6) 0.4129(4) 0.0207(15) Uani 1 1 d . . . . .
N3CS N 0.3263(8) 0.2143(6) 0.7512(4) 0.0241(17) Uani 1 1 d . . . . .
N5 N 0.4898(10) 0.9093(7) 0.9016(5) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.4723(8) 0.7958(6) 0.6555(4) 0.0214(16) Uani 1 1 d . . . . .
N2CS N 1.0367(9) 0.1119(7) 0.5827(5) 0.0329(19) Uani 1 1 d . . . . .
N7 N 0.8108(9) 0.8983(7) 0.7211(5) 0.0268(17) Uani 1 1 d . . . . .
C2CS C 0.7918(10) 0.3916(8) 0.3669(5) 0.0232(19) Uani 1 1 d . . . . .
H2CA H 0.811823 0.418788 0.309354 0.035 Uiso 1 1 calc R U . . .
H2CB H 0.727993 0.340527 0.368850 0.035 Uiso 1 1 calc R U . . .
H2CC H 0.884550 0.338503 0.389434 0.035 Uiso 1 1 calc R U . . .
C1CS C 0.7170(10) 0.5089(8) 0.4171(5) 0.0203(18) Uani 1 1 d . . . . .
C9CS C 0.3709(10) 0.2771(7) 0.8031(5) 0.0228(19) Uani 1 1 d . . . . .
C5 C 0.5667(10) 0.8223(7) 0.8648(5) 0.0198(18) Uani 1 1 d . . . . .
C4 C 0.2872(9) 0.4052(8) 1.0726(5) 0.0187(17) Uani 1 1 d . U . . .
C7 C 0.7728(9) 0.8143(7) 0.7459(5) 0.0167(17) Uani 1 1 d . . . . .
C1 C 0.8302(9) 0.5880(7) 0.6805(5) 0.0168(17) Uani 1 1 d . . . . .
C12C C 0.1811(12) 0.2704(9) 0.7221(6) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.127349 0.353641 0.747831 0.053 Uiso 1 1 calc R U . . .
H12B H 0.127545 0.211069 0.736966 0.053 Uiso 1 1 calc R U . . .
H12C H 0.190293 0.284307 0.661765 0.053 Uiso 1 1 calc R U . . .
C3CS C 0.4990(10) 0.6908(8) 0.4605(6) 0.026(2) Uani 1 1 d . . . . .
H3CA H 0.558915 0.691234 0.504656 0.040 Uiso 1 1 calc R U . . .
H3CB H 0.402853 0.690932 0.484947 0.040 Uiso 1 1 calc R U . . .
H3CC H 0.485677 0.768260 0.423860 0.040 Uiso 1 1 calc R U . . .
N4CS N -0.0767(12) 0.8821(11) 0.9683(7) 0.061(3) Uani 1 1 d . U . . .
C4CS C 0.4811(10) 0.5457(9) 0.3594(6) 0.029(2) Uani 1 1 d . . . . .
H4CA H 0.440272 0.620395 0.321343 0.043 Uiso 1 1 calc R U . . .
H4CB H 0.400667 0.527725 0.393238 0.043 Uiso 1 1 calc R U . . .
H4CC H 0.540241 0.469526 0.327618 0.043 Uiso 1 1 calc R U . . .
C7CS C 1.1171(10) -0.0281(7) 0.5923(6) 0.028(2) Uani 1 1 d . . . . .
H7CA H 1.172909 -0.060598 0.539650 0.042 Uiso 1 1 calc R U . . .
H7CB H 1.047314 -0.072464 0.608376 0.042 Uiso 1 1 calc R U . . .
H7CC H 1.184992 -0.044938 0.635167 0.042 Uiso 1 1 calc R U . . .
C15C C -0.1874(12) 1.0024(9) 0.9369(7) 0.042(3) Uani 1 1 d . . . . .
H15A H -0.210624 0.988408 0.882256 0.063 Uiso 1 1 calc R U . . .
H15B H -0.148268 1.072750 0.932330 0.063 Uiso 1 1 calc R U . . .
H15C H -0.276897 1.025861 0.975207 0.063 Uiso 1 1 calc R U . . .
C5CS C 1.0796(12) 0.1952(8) 0.5376(6) 0.030(2) Uani 1 1 d . . . . .
C10C C 0.5147(11) 0.2129(10) 0.8392(7) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.540855 0.278097 0.864353 0.064 Uiso 1 1 calc R U . . .
H10B H 0.591102 0.171368 0.795356 0.064 Uiso 1 1 calc R U . . .
H10C H 0.506510 0.147037 0.881549 0.064 Uiso 1 1 calc R U . . .
C8CS C 0.8916(11) 0.1637(10) 0.6326(7) 0.043(3) Uani 1 1 d . . . . .
H8CA H 0.827388 0.119665 0.618607 0.064 Uiso 1 1 calc R U . . .
H8CB H 0.846004 0.257263 0.620378 0.064 Uiso 1 1 calc R U . . .
H8CC H 0.906094 0.148302 0.691703 0.064 Uiso 1 1 calc R U . . .
C14C C 0.0906(13) 0.8949(12) 0.8531(7) 0.049(3) Uani 1 1 d . U . . .
H14A H 0.197811 0.869894 0.845389 0.074 Uiso 1 1 calc R U . . .
H14B H 0.045094 0.989295 0.857710 0.074 Uiso 1 1 calc R U . . .
H14C H 0.056473 0.868886 0.805513 0.074 Uiso 1 1 calc R U . . .
C11C C 0.4109(14) 0.0826(9) 0.7237(7) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.516197 0.065850 0.723464 0.067 Uiso 1 1 calc R U . . .
H11B H 0.388454 0.074553 0.667708 0.067 Uiso 1 1 calc R U . . .
H11C H 0.384564 0.019416 0.761611 0.067 Uiso 1 1 calc R U . . .
C16C C -0.1183(14) 0.8109(10) 1.0459(7) 0.050(3) Uani 1 1 d . U . . .
H16A H -0.206964 0.869628 1.075990 0.075 Uiso 1 1 calc R U . . .
H16B H -0.037317 0.782067 1.081566 0.075 Uiso 1 1 calc R U . . .
H16C H -0.137157 0.735271 1.029924 0.075 Uiso 1 1 calc R U . . .
C13C C 0.0455(13) 0.8239(12) 0.9362(8) 0.049(3) Uani 1 1 d . U . . .
C6CS C 1.2299(12) 0.1421(10) 0.4886(7) 0.041(3) Uani 1 1 d . . . . .
H6CA H 1.222862 0.096080 0.441185 0.062 Uiso 1 1 calc R U . . .
H6CB H 1.301067 0.082046 0.524330 0.062 Uiso 1 1 calc R U . . .
H6CC H 1.262407 0.214191 0.468705 0.062 Uiso 1 1 calc R U . . .


_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
W1 C2 2.146(9) . ?
W1 C8 2.148(8) . ?
W1 C5 2.150(8) . ?
W1 C3 2.157(8) 1_655 ?
W1 C1 2.168(8) . ?
W1 C4 2.168(9) 2_667 ?
W1 C7 2.173(8) . ?
W1 C6 2.180(8) . ?
Zn1 O2CS 2.103(6) . ?
Zn1 O2CS 2.103(6) 2_766 ?
Zn1 N1 2.105(7) 2_766 ?
Zn1 N1 2.105(7) . ?
Zn1 O1CS 2.110(6) . ?
Zn1 O1CS 2.110(6) 2_766 ?
Zn2 N4 1.983(7) . ?
Zn2 N2 1.987(7) . ?
Zn2 N3 2.011(8) . ?
Zn2 O3CS 2.087(6) . ?
Zn2 O4CS 2.098(6) . ?
O1CS C1CS 1.260(10) . ?
N4 C4 1.153(10) . ?
O4CS C13C 1.263(13) . ?
O3CS C9CS 1.242(10) . ?
O2CS C5CS 1.215(10) . ?
C3 N3 1.145(11) . ?
N8 C8 1.170(10) . ?
N1 C1 1.139(10) . ?
N2 C2 1.138(11) . ?
C6 N6 1.138(10) . ?
N1CS C1CS 1.339(11) . ?
N1CS C4CS 1.452(11) . ?
N1CS C3CS 1.460(10) . ?
N3CS C9CS 1.338(11) . ?
N3CS C12C 1.449(12) . ?
N3CS C11C 1.466(11) . ?
N5 C5 1.147(11) . ?
N2CS C5CS 1.291(12) . ?
N2CS C7CS 1.465(10) . ?
N2CS C8CS 1.493(13) . ?
N7 C7 1.150(10) . ?
C2CS C1CS 1.494(11) . ?
C2CS H2CA 0.9800 . ?
C2CS H2CB 0.9800 . ?
C2CS H2CC 0.9800 . ?
C9CS C10C 1.494(13) . ?
C12C H12A 0.9800 . ?
C12C H12B 0.9800 . ?
C12C H12C 0.9800 . ?
C3CS H3CA 0.9800 . ?
C3CS H3CB 0.9800 . ?
C3CS H3CC 0.9800 . ?
N4CS C13C 1.213(15) . ?
N4CS C15C 1.475(14) . ?
N4CS C16C 1.528(15) . ?
C4CS H4CA 0.9800 . ?
C4CS H4CB 0.9800 . ?
C4CS H4CC 0.9800 . ?
C7CS H7CA 0.9800 . ?
C7CS H7CB 0.9800 . ?
C7CS H7CC 0.9800 . ?
C15C H15A 0.9800 . ?
C15C H15B 0.9800 . ?
C15C H15C 0.9800 . ?
C5CS C6CS 1.526(14) . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
C8CS H8CA 0.9800 . ?
C8CS H8CB 0.9800 . ?
C8CS H8CC 0.9800 . ?
C14C C13C 1.608(17) . ?
C14C H14A 0.9800 . ?
C14C H14B 0.9800 . ?
C14C H14C 0.9800 . ?
C11C H11A 0.9800 . ?
C11C H11B 0.9800 . ?
C11C H11C 0.9800 . ?
C16C H16A 0.9800 . ?
C16C H16B 0.9800 . ?
C16C H16C 0.9800 . ?
C6CS H6CA 0.9800 . ?
C6CS H6CB 0.9800 . ?
C6CS H6CC 0.9800 . ?

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
C2 W1 C8 74.8(3) . . ?
C2 W1 C5 78.0(3) . . ?
C8 W1 C5 142.1(3) . . ?
C2 W1 C3 143.5(3) . 1_655 ?
C8 W1 C3 81.9(3) . 1_655 ?
C5 W1 C3 106.4(3) . 1_655 ?
C2 W1 C1 117.6(3) . . ?
C8 W1 C1 72.0(3) . . ?
C5 W1 C1 145.3(3) . . ?
C3 W1 C1 79.8(3) 1_655 . ?
C2 W1 C4 75.6(3) . 2_667 ?
C8 W1 C4 74.3(3) . 2_667 ?
C5 W1 C4 73.8(3) . 2_667 ?
C3 W1 C4 71.3(3) 1_655 2_667 ?
C1 W1 C4 138.1(3) . 2_667 ?
C2 W1 C7 139.8(3) . . ?
C8 W1 C7 141.5(3) . . ?
C5 W1 C7 74.4(3) . . ?
C3 W1 C7 73.3(3) 1_655 . ?
C1 W1 C7 75.0(3) . . ?
C4 W1 C7 122.2(3) 2_667 . ?
C2 W1 C6 71.4(3) . . ?
C8 W1 C6 113.4(3) . . ?
C5 W1 C6 81.5(3) . . ?
C3 W1 C6 144.7(3) 1_655 . ?
C1 W1 C6 75.6(3) . . ?
C4 W1 C6 142.1(3) 2_667 . ?
C7 W1 C6 76.1(3) . . ?
O2CS Zn1 O2CS 180.0(4) . 2_766 ?
O2CS Zn1 N1 91.5(2) . 2_766 ?
O2CS Zn1 N1 88.5(2) 2_766 2_766 ?
O2CS Zn1 N1 88.5(2) . . ?
O2CS Zn1 N1 91.5(2) 2_766 . ?
N1 Zn1 N1 180.0 2_766 . ?
O2CS Zn1 O1CS 89.3(2) . . ?
O2CS Zn1 O1CS 90.7(2) 2_766 . ?
N1 Zn1 O1CS 93.5(2) 2_766 . ?
N1 Zn1 O1CS 86.5(2) . . ?
O2CS Zn1 O1CS 90.7(2) . 2_766 ?
O2CS Zn1 O1CS 89.3(2) 2_766 2_766 ?
N1 Zn1 O1CS 86.5(2) 2_766 2_766 ?
N1 Zn1 O1CS 93.5(2) . 2_766 ?
O1CS Zn1 O1CS 180.0 . 2_766 ?
N4 Zn2 N2 111.7(3) . . ?
N4 Zn2 N3 121.8(3) . . ?
N2 Zn2 N3 126.4(3) . . ?
N4 Zn2 O3CS 97.4(3) . . ?
N2 Zn2 O3CS 91.6(3) . . ?
N3 Zn2 O3CS 81.5(3) . . ?
N4 Zn2 O4CS 91.5(3) . . ?
N2 Zn2 O4CS 92.9(3) . . ?
N3 Zn2 O4CS 86.5(3) . . ?
O3CS Zn2 O4CS 167.6(2) . . ?
C1CS O1CS Zn1 140.9(5) . . ?
C4 N4 Zn2 166.7(6) . . ?
C13C O4CS Zn2 127.5(6) . . ?
C9CS O3CS Zn2 149.1(6) . . ?
C5CS O2CS Zn1 147.6(7) . . ?
N3 C3 W1 176.6(7) . 1_455 ?
C3 N3 Zn2 174.3(7) . . ?
C1 N1 Zn1 174.4(6) . . ?
C2 N2 Zn2 171.2(7) . . ?
N8 C8 W1 178.6(7) . . ?
N2 C2 W1 178.3(7) . . ?
N6 C6 W1 178.3(7) . . ?
C1CS N1CS C4CS 125.3(7) . . ?
C1CS N1CS C3CS 119.8(7) . . ?
C4CS N1CS C3CS 114.7(7) . . ?
C9CS N3CS C12C 121.0(7) . . ?
C9CS N3CS C11C 124.7(8) . . ?
C12C N3CS C11C 114.2(8) . . ?
C5CS N2CS C7CS 127.0(9) . . ?
C5CS N2CS C8CS 116.8(8) . . ?
C7CS N2CS C8CS 116.1(8) . . ?
C1CS C2CS H2CA 109.5 . . ?
C1CS C2CS H2CB 109.5 . . ?
H2CA C2CS H2CB 109.5 . . ?
C1CS C2CS H2CC 109.5 . . ?
H2CA C2CS H2CC 109.5 . . ?
H2CB C2CS H2CC 109.5 . . ?
O1CS C1CS N1CS 119.4(7) . . ?
O1CS C1CS C2CS 121.4(8) . . ?
N1CS C1CS C2CS 119.2(8) . . ?
O3CS C9CS N3CS 118.5(8) . . ?
O3CS C9CS C10C 121.0(9) . . ?
N3CS C9CS C10C 120.5(8) . . ?
N5 C5 W1 177.8(8) . . ?
N4 C4 W1 176.6(7) . 2_667 ?
N7 C7 W1 177.6(7) . . ?
N1 C1 W1 179.1(7) . . ?
N3CS C12C H12A 109.5 . . ?
N3CS C12C H12B 109.5 . . ?
H12A C12C H12B 109.5 . . ?
N3CS C12C H12C 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
N1CS C3CS H3CA 109.5 . . ?
N1CS C3CS H3CB 109.5 . . ?
H3CA C3CS H3CB 109.5 . . ?
N1CS C3CS H3CC 109.5 . . ?
H3CA C3CS H3CC 109.5 . . ?
H3CB C3CS H3CC 109.5 . . ?
C13C N4CS C15C 127.6(12) . . ?
C13C N4CS C16C 112.9(12) . . ?
C15C N4CS C16C 119.3(10) . . ?
N1CS C4CS H4CA 109.5 . . ?
N1CS C4CS H4CB 109.5 . . ?
H4CA C4CS H4CB 109.5 . . ?
N1CS C4CS H4CC 109.5 . . ?
H4CA C4CS H4CC 109.5 . . ?
H4CB C4CS H4CC 109.5 . . ?
N2CS C7CS H7CA 109.5 . . ?
N2CS C7CS H7CB 109.5 . . ?
H7CA C7CS H7CB 109.5 . . ?
N2CS C7CS H7CC 109.5 . . ?
H7CA C7CS H7CC 109.5 . . ?
H7CB C7CS H7CC 109.5 . . ?
N4CS C15C H15A 109.5 . . ?
N4CS C15C H15B 109.5 . . ?
H15A C15C H15B 109.5 . . ?
N4CS C15C H15C 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
O2CS C5CS N2CS 124.1(10) . . ?
O2CS C5CS C6CS 119.2(9) . . ?
N2CS C5CS C6CS 116.6(8) . . ?
C9CS C10C H10A 109.5 . . ?
C9CS C10C H10B 109.5 . . ?
H10A C10C H10B 109.5 . . ?
C9CS C10C H10C 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
N2CS C8CS H8CA 109.5 . . ?
N2CS C8CS H8CB 109.5 . . ?
H8CA C8CS H8CB 109.5 . . ?
N2CS C8CS H8CC 109.5 . . ?
H8CA C8CS H8CC 109.5 . . ?
H8CB C8CS H8CC 109.5 . . ?
C13C C14C H14A 109.5 . . ?
C13C C14C H14B 109.5 . . ?
H14A C14C H14B 109.5 . . ?
C13C C14C H14C 109.5 . . ?
H14A C14C H14C 109.5 . . ?
H14B C14C H14C 109.5 . . ?
N3CS C11C H11A 109.5 . . ?
N3CS C11C H11B 109.5 . . ?
H11A C11C H11B 109.5 . . ?
N3CS C11C H11C 109.5 . . ?
H11A C11C H11C 109.5 . . ?
H11B C11C H11C 109.5 . . ?
N4CS C16C H16A 109.5 . . ?
N4CS C16C H16B 109.5 . . ?
H16A C16C H16B 109.5 . . ?
N4CS C16C H16C 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
N4CS C13C O4CS 128.3(13) . . ?
N4CS C13C C14C 114.0(12) . . ?
O4CS C13C C14C 117.7(10) . . ?
C5CS C6CS H6CA 109.5 . . ?
C5CS C6CS H6CB 109.5 . . ?
H6CA C6CS H6CB 109.5 . . ?
C5CS C6CS H6CC 109.5 . . ?
H6CA C6CS H6CC 109.5 . . ?
H6CB C6CS H6CC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1CS C1CS N1CS 177.7(6) . . . . ?
Zn1 O1CS C1CS C2CS -4.4(13) . . . . ?
C4CS N1CS C1CS O1CS 174.6(8) . . . . ?
C3CS N1CS C1CS O1CS -1.0(12) . . . . ?
C4CS N1CS C1CS C2CS -3.3(12) . . . . ?
C3CS N1CS C1CS C2CS -178.9(7) . . . . ?
Zn2 O3CS C9CS N3CS 165.5(8) . . . . ?
Zn2 O3CS C9CS C10C -13.2(17) . . . . ?
C12C N3CS C9CS O3CS -4.7(12) . . . . ?
C11C N3CS C9CS O3CS -180.0(8) . . . . ?
C12C N3CS C9CS C10C 173.9(9) . . . . ?
C11C N3CS C9CS C10C -1.3(14) . . . . ?
Zn1 O2CS C5CS N2CS 156.8(8) . . . . ?
Zn1 O2CS C5CS C6CS -26.7(16) . . . . ?
C7CS N2CS C5CS O2CS 176.9(9) . . . . ?
C8CS N2CS C5CS O2CS -5.1(14) . . . . ?
C7CS N2CS C5CS C6CS 0.3(14) . . . . ?
C8CS N2CS C5CS C6CS 178.4(8) . . . . ?
C15C N4CS C13C O4CS -177.6(10) . . . . ?
C16C N4CS C13C O4CS -3.4(17) . . . . ?
C15C N4CS C13C C14C 4.3(16) . . . . ?
C16C N4CS C13C C14C 178.6(9) . . . . ?
Zn2 O4CS C13C N4CS 120.4(11) . . . . ?
Zn2 O4CS C13C C14C -61.6(12) . . . . ?

_refine_diff_density_max         3.104
_refine_diff_density_min         -2.171
_refine_diff_density_rms         0.190



####################################################################### 
# 
# 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_2_DMA
_database_code_depnum_ccdc_archive 'CCDC 2361512'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Jedrzejowska'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_2_DMA               
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.6 Ratio
RESPONSE: The crystals of this material are unstable when removed from the 
matrix solution and degrade after time, which contributed to the alert.
;
_vrf_PLAT971_2_DMA               
;
PROBLEM: Check Calcd Resid. Dens. 0.84Ang From W1 2.99 eA-3
RESPONSE: Residual density near heavy atom.
;
# end Validation Reply Form

_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H66 N26 O10 W2 Zn3, 2(C4 H9 N O), [+ solvents]'
_chemical_formula_sum            'C72 H84 N28 O12 W2 Zn3'
_chemical_formula_weight         2097.48
_chemical_melting_point          ?
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'
W W -0.8490 6.8722 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7937(4)
_cell_length_b                   16.0738(7)
_cell_length_c                   19.6573(9)
_cell_angle_alpha                103.573(2)
_cell_angle_beta                 102.206(2)
_cell_angle_gamma                94.0730(10)
_cell_volume                     2916.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.5996.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21253
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8449
_reflns_number_total             10076
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.044
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10076
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+13.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1S-C4S
 1.46 with sigma of 0.02
 C3S-N1S
 1.46 with sigma of 0.02
 H3SB_$1-H3SB
 2 with sigma of 0.02
 C2S-C1S
 1.55 with sigma of 0.02
 H3SC-H2SB
 -2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C3S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.03
Uanis(C4S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.03
Uanis(N1S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C2S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(O1S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(C1S) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C5L(H5L), C1L(H1L), C4L(H4L), C2L(H2L), C12L(H12L), C11L(H11L)
4.b Idealised Me refined as rotating group:
 C2CS(H2CA,H2CB,H2CC), C3CS(H3CA,H3CB,H3CC), C4CS(H4CA,H4CB,H4CC), C10C(H10A,
 H10B,H10C), C6CS(H6CA,H6CB,H6CC), C8CS(H8CA,H8CB,H8CC), C12C(H12A,H12B,H12C),
 C11C(H11A,H11B,H11C), C7CS(H7CA,H7CB,H7CC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,
 H4SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.76744(3) 0.32909(2) 0.59288(2) 0.01689(10) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.000000 0.500000 0.0151(2) Uani 1 2 d S . P . .
Zn2 Zn 0.25847(7) 0.42138(5) 0.54256(5) 0.02325(19) Uani 1 1 d . . . . .
O1CS O 0.2852(5) 0.0210(3) 0.4809(3) 0.0242(11) Uani 1 1 d . . . . .
O2CS O 0.2244(6) 0.3113(3) 0.4547(3) 0.0325(12) Uani 1 1 d . . . . .
O3CS O 0.2985(5) 0.5211(3) 0.6358(3) 0.0363(13) Uani 1 1 d . . . . .
N1 N 0.5839(6) 0.1349(3) 0.5340(3) 0.0196(12) Uani 1 1 d . . . . .
N4 N 0.0787(6) 0.3850(4) 0.5666(3) 0.0256(13) Uani 1 1 d . . . . .
O2L O 0.3436(6) 0.0975(3) 0.1821(3) 0.0428(14) Uani 1 1 d . . . . .
N2 N 0.4437(6) 0.3784(4) 0.5721(3) 0.0286(14) Uani 1 1 d . . . . .
N3 N 0.2523(6) 0.5042(4) 0.4786(4) 0.0317(15) Uani 1 1 d . . . . .
C2 C 0.5549(7) 0.3601(4) 0.5796(4) 0.0185(14) Uani 1 1 d . . . . .
C4 C 0.9715(7) 0.3653(4) 0.5758(3) 0.0165(13) Uani 1 1 d . . . . .
N1L N 0.4934(6) -0.0019(3) 0.3911(3) 0.0218(12) Uani 1 1 d . . . . .
N1CS N 0.0822(6) 0.0767(3) 0.4546(3) 0.0290(14) Uani 1 1 d . . . . .
C6 C 0.6978(7) 0.3007(4) 0.6832(3) 0.0237(15) Uani 1 1 d . U . . .
C3 C 0.7554(6) 0.4400(4) 0.5481(4) 0.0182(14) Uani 1 1 d . U . . .
N8 N 0.7273(6) 0.2570(4) 0.4169(3) 0.0279(14) Uani 1 1 d . . . . .
C1 C 0.6471(7) 0.2018(4) 0.5559(3) 0.0193(14) Uani 1 1 d . . . . .
C8 C 0.7426(7) 0.2808(4) 0.4783(4) 0.0182(14) Uani 1 1 d . . . . .
C5 C 0.9136(7) 0.2506(5) 0.6347(4) 0.0274(16) Uani 1 1 d . . . . .
N2L N 0.4918(8) -0.0041(4) 0.1767(3) 0.0384(17) Uani 1 1 d . . . . .
N5 N 0.9926(7) 0.2086(5) 0.6580(4) 0.0472(18) Uani 1 1 d . . . . .
C7 C 0.8504(9) 0.4397(5) 0.6856(4) 0.036(2) Uani 1 1 d . . . . .
C1CS C 0.2113(7) 0.0796(4) 0.4965(4) 0.0230(15) Uani 1 1 d . . . . .
N6 N 0.6636(9) 0.2827(5) 0.7309(4) 0.052(2) Uani 1 1 d . . . . .
C5L C 0.5888(8) 0.0495(4) 0.3753(4) 0.0269(16) Uani 1 1 d . . . . .
H5L H 0.656065 0.086328 0.412863 0.032 Uiso 1 1 calc R U . . .
C2CS C 0.2627(8) 0.1543(4) 0.5614(4) 0.0326(18) Uani 1 1 d . . . . .
H2CA H 0.345773 0.142284 0.591461 0.049 Uiso 1 1 calc R U . . .
H2CB H 0.190783 0.163021 0.587841 0.049 Uiso 1 1 calc R U . . .
H2CC H 0.284442 0.205334 0.546342 0.049 Uiso 1 1 calc R U . . .
C8L C 0.4983(8) -0.0011(4) 0.0352(4) 0.0311(17) Uani 1 1 d . . . . .
C1L C 0.3975(8) -0.0538(4) 0.3369(4) 0.0318(18) Uani 1 1 d . . . . .
H1L H 0.330797 -0.089623 0.347578 0.038 Uiso 1 1 calc R U . . .
C5CS C 0.1538(8) 0.2931(5) 0.3916(5) 0.0365(19) Uani 1 1 d . . . . .
N3CS N 0.3798(8) 0.6402(5) 0.7244(4) 0.053(2) Uani 1 1 d . . . . .
C9L C 0.4189(8) 0.0552(5) 0.0730(4) 0.0321(18) Uani 1 1 d . . . . .
C7L C 0.5722(10) -0.0607(5) 0.0665(4) 0.043(2) Uani 1 1 d . . . . .
N7 N 0.8891(10) 0.4996(5) 0.7300(4) 0.063(2) Uani 1 1 d . U . . .
O1L O 0.6362(9) -0.1085(5) 0.1739(3) 0.075(2) Uani 1 1 d . . . . .
C9CS C 0.3904(8) 0.5855(5) 0.6639(5) 0.040(2) Uani 1 1 d . . . . .
C10L C 0.4119(9) 0.0528(5) 0.1478(4) 0.0354(19) Uani 1 1 d . . . . .
C3CS C -0.0117(8) 0.1416(5) 0.4671(5) 0.038(2) Uani 1 1 d . . . . .
H3CA H -0.086661 0.119612 0.485161 0.057 Uiso 1 1 calc R U . . .
H3CB H -0.050436 0.155765 0.422758 0.057 Uiso 1 1 calc R U . . .
H3CC H 0.039843 0.192508 0.501773 0.057 Uiso 1 1 calc R U . . .
C4L C 0.5918(8) 0.0502(5) 0.3055(4) 0.0333(18) Uani 1 1 d . . . . .
H4L H 0.659890 0.086289 0.296035 0.040 Uiso 1 1 calc R U . . .
N2CS N 0.1854(8) 0.2307(5) 0.3418(4) 0.0488(19) Uani 1 1 d . . . . .
C2L C 0.3916(9) -0.0574(5) 0.2649(4) 0.041(2) Uani 1 1 d . . . . .
H2L H 0.322930 -0.094423 0.228017 0.050 Uiso 1 1 calc R U . . .
C3L C 0.4914(9) -0.0040(5) 0.2507(4) 0.0350(19) Uani 1 1 d . . . . .
C12L C 0.3499(9) 0.1126(5) 0.0419(4) 0.043(2) Uani 1 1 d . . . . .
H12L H 0.299035 0.149832 0.067452 0.051 Uiso 1 1 calc R U . . .
C4CS C 0.0287(8) 0.0042(5) 0.3932(5) 0.040(2) Uani 1 1 d . . . . .
H4CA H 0.037902 0.020310 0.350204 0.060 Uiso 1 1 calc R U . . .
H4CB H -0.068774 -0.012938 0.390135 0.060 Uiso 1 1 calc R U . . .
H4CC H 0.081338 -0.042981 0.398415 0.060 Uiso 1 1 calc R U . . .
C10C C 0.5113(8) 0.6017(5) 0.6320(5) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.505811 0.556128 0.589595 0.070 Uiso 1 1 calc R U . . .
H10B H 0.597873 0.603534 0.666350 0.070 Uiso 1 1 calc R U . . .
H10C H 0.508279 0.655799 0.619293 0.070 Uiso 1 1 calc R U . . .
C6L C 0.5676(10) -0.0632(6) 0.1412(4) 0.047(2) Uani 1 1 d . . . . .
C6CS C 0.0313(8) 0.3393(6) 0.3702(5) 0.051(2) Uani 1 1 d . . . . .
H6CA H 0.015759 0.378329 0.412191 0.077 Uiso 1 1 calc R U . . .
H6CB H -0.051221 0.298106 0.347808 0.077 Uiso 1 1 calc R U . . .
H6CC H 0.050505 0.371103 0.336900 0.077 Uiso 1 1 calc R U . . .
C11L C 0.6452(10) -0.1162(6) 0.0280(4) 0.048(2) Uani 1 1 d . . . . .
H11L H 0.691517 -0.156174 0.048407 0.058 Uiso 1 1 calc R U . . .
C8CS C 0.2977(10) 0.1822(5) 0.3612(5) 0.049(2) Uani 1 1 d . . . . .
H8CA H 0.363007 0.215703 0.404212 0.073 Uiso 1 1 calc R U . . .
H8CB H 0.345440 0.168742 0.322819 0.073 Uiso 1 1 calc R U . . .
H8CC H 0.260172 0.129742 0.369614 0.073 Uiso 1 1 calc R U . . .
O1S O 0.2530(10) 0.8808(7) 0.8104(5) 0.123(4) Uani 1 1 d . U . A 1
C12C C 0.2639(11) 0.6273(7) 0.7565(6) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.195654 0.581469 0.724420 0.100 Uiso 1 1 calc R U . . .
H12B H 0.220952 0.679459 0.765522 0.100 Uiso 1 1 calc R U . . .
H12C H 0.297480 0.612474 0.801133 0.100 Uiso 1 1 calc R U . . .
C11C C 0.4801(13) 0.7199(7) 0.7599(6) 0.089(4) Uani 1 1 d . . . . .
H11A H 0.559846 0.718351 0.738635 0.133 Uiso 1 1 calc R U . . .
H11B H 0.511142 0.723553 0.810369 0.133 Uiso 1 1 calc R U . . .
H11C H 0.434257 0.769386 0.753753 0.133 Uiso 1 1 calc R U . . .
C7CS C 0.1072(13) 0.2070(11) 0.2676(6) 0.107(5) Uani 1 1 d . . . . .
H7CA H 0.022782 0.169717 0.262739 0.161 Uiso 1 1 calc R U . . .
H7CB H 0.163901 0.177560 0.237786 0.161 Uiso 1 1 calc R U . . .
H7CC H 0.082968 0.258088 0.253024 0.161 Uiso 1 1 calc R U . . .
C2S C 0.2316(19) 0.8219(12) 0.9126(9) 0.157(8) Uani 1 1 d D U . A 1
H2SA H 0.154865 0.776833 0.902682 0.236 Uiso 1 1 calc R U . A 1
H2SB H 0.246627 0.855610 0.961422 0.236 Uiso 1 1 calc DR U . A 1
H2SC H 0.315415 0.796861 0.905818 0.236 Uiso 1 1 calc R U . A 1
N1S N 0.0914(18) 0.9352(13) 0.8732(10) 0.172(7) Uani 1 1 d D U . A 1
C1S C 0.1956(19) 0.8810(12) 0.8603(9) 0.133(7) Uani 1 1 d D U . A 1
C4S C 0.062(3) 0.9985(16) 0.8280(15) 0.233(13) Uani 1 1 d D U . A 1
H4SA H 0.143137 1.040840 0.839035 0.349 Uiso 1 1 calc R U . A 1
H4SB H -0.017252 1.026591 0.838283 0.349 Uiso 1 1 calc R U . A 1
H4SC H 0.041673 0.968472 0.777966 0.349 Uiso 1 1 calc R U . A 1
C3S C 0.027(2) 0.9255(17) 0.9327(11) 0.237(12) Uani 1 1 d D U . A 1
H3SA H -0.072086 0.928193 0.919247 0.355 Uiso 1 1 calc R U . A 1
H3SB H 0.069274 0.971170 0.974817 0.355 Uiso 1 1 calc DR U . A 1
H3SC H 0.042917 0.870885 0.942747 0.355 Uiso 1 1 calc DR U . A 1


_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
W1 C2 2.151(7) . ?
W1 C4 2.158(6) . ?
W1 C6 2.162(6) . ?
W1 C3 2.165(6) . ?
W1 C1 2.168(6) . ?
W1 C8 2.158(7) . ?
W1 C5 2.136(7) . ?
W1 C7 2.188(8) . ?
Zn1 O1CS 2.123(5) 2_656 ?
Zn1 O1CS 2.123(4) . ?
Zn1 N1 2.158(5) . ?
Zn1 N1 2.158(5) 2_656 ?
Zn1 N1L 2.120(5) 2_656 ?
Zn1 N1L 2.120(5) . ?
Zn2 O2CS 2.112(5) . ?
Zn2 O3CS 2.076(5) . ?
Zn2 N4 2.000(5) . ?
Zn2 N2 2.007(6) . ?
Zn2 N3 2.031(6) . ?
O1CS C1CS 1.249(8) . ?
O2CS C5CS 1.242(9) . ?
O3CS C9CS 1.255(9) . ?
N1 C1 1.141(8) . ?
N4 C4 1.138(8) 1_455 ?
O2L C10L 1.204(9) . ?
N2 C2 1.136(8) . ?
N3 C3 1.140(8) 2_666 ?
N1L C5L 1.336(8) . ?
N1L C1L 1.327(9) . ?
N1CS C1CS 1.346(9) . ?
N1CS C3CS 1.452(9) . ?
N1CS C4CS 1.440(10) . ?
C6 N6 1.149(9) . ?
N8 C8 1.150(8) . ?
C5 N5 1.155(9) . ?
N2L C10L 1.389(11) . ?
N2L C3L 1.455(9) . ?
N2L C6L 1.395(11) . ?
C7 N7 1.117(10) . ?
C1CS C2CS 1.498(10) . ?
C5L H5L 0.9300 . ?
C5L C4L 1.381(10) . ?
C2CS H2CA 0.9600 . ?
C2CS H2CB 0.9600 . ?
C2CS H2CC 0.9600 . ?
C8L C8L 1.402(14) 2_655 ?
C8L C9L 1.415(10) . ?
C8L C7L 1.416(11) . ?
C1L H1L 0.9300 . ?
C1L C2L 1.392(10) . ?
C5CS N2CS 1.330(11) . ?
C5CS C6CS 1.492(11) . ?
N3CS C9CS 1.332(11) . ?
N3CS C12C 1.435(12) . ?
N3CS C11C 1.485(11) . ?
C9L C10L 1.496(10) . ?
C9L C12L 1.365(11) . ?
C7L C6L 1.490(11) . ?
C7L C11L 1.371(12) . ?
O1L C6L 1.225(11) . ?
C9CS C10C 1.487(11) . ?
C3CS H3CA 0.9600 . ?
C3CS H3CB 0.9600 . ?
C3CS H3CC 0.9600 . ?
C4L H4L 0.9300 . ?
C4L C3L 1.370(11) . ?
N2CS C8CS 1.431(11) . ?
N2CS C7CS 1.444(13) . ?
C2L H2L 0.9300 . ?
C2L C3L 1.371(10) . ?
C12L H12L 0.9300 . ?
C12L C11L 1.400(11) 2_655 ?
C4CS H4CA 0.9600 . ?
C4CS H4CB 0.9600 . ?
C4CS H4CC 0.9600 . ?
C10C H10A 0.9600 . ?
C10C H10B 0.9600 . ?
C10C H10C 0.9600 . ?
C6CS H6CA 0.9600 . ?
C6CS H6CB 0.9600 . ?
C6CS H6CC 0.9600 . ?
C11L H11L 0.9300 . ?
C8CS H8CA 0.9600 . ?
C8CS H8CB 0.9600 . ?
C8CS H8CC 0.9600 . ?
O1S C1S 1.229(17) . ?
C12C H12A 0.9600 . ?
C12C H12B 0.9600 . ?
C12C H12C 0.9600 . ?
C11C H11A 0.9600 . ?
C11C H11B 0.9600 . ?
C11C H11C 0.9600 . ?
C7CS H7CA 0.9600 . ?
C7CS H7CB 0.9600 . ?
C7CS H7CC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S C1S 1.561(16) . ?
N1S C1S 1.41(2) . ?
N1S C4S 1.505(16) . ?
N1S C3S 1.472(16) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?

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
C2 W1 C4 143.4(2) . . ?
C2 W1 C6 75.2(2) . . ?
C2 W1 C3 71.8(2) . . ?
C2 W1 C1 78.4(2) . . ?
C2 W1 C8 92.3(2) . . ?
C2 W1 C7 93.7(3) . . ?
C4 W1 C6 133.5(2) . . ?
C4 W1 C3 71.6(2) . . ?
C4 W1 C1 126.8(2) . . ?
C4 W1 C8 76.1(2) . . ?
C4 W1 C7 78.5(2) . . ?
C6 W1 C3 132.0(2) . . ?
C6 W1 C1 72.4(2) . . ?
C6 W1 C7 72.9(2) . . ?
C3 W1 C1 131.2(2) . . ?
C3 W1 C7 75.5(3) . . ?
C1 W1 C7 145.2(2) . . ?
C8 W1 C6 142.0(2) . . ?
C8 W1 C3 73.4(2) . . ?
C8 W1 C1 70.0(2) . . ?
C8 W1 C7 144.7(2) . . ?
C5 W1 C2 145.6(2) . . ?
C5 W1 C4 70.8(2) . . ?
C5 W1 C6 74.4(3) . . ?
C5 W1 C3 142.1(2) . . ?
C5 W1 C1 77.5(3) . . ?
C5 W1 C8 102.0(3) . . ?
C5 W1 C7 92.3(3) . . ?
O1CS Zn1 O1CS 180.0 2_656 . ?
O1CS Zn1 N1 95.53(18) . . ?
O1CS Zn1 N1 95.53(18) 2_656 2_656 ?
O1CS Zn1 N1 84.47(19) 2_656 . ?
O1CS Zn1 N1 84.47(19) . 2_656 ?
N1 Zn1 N1 180.00(12) 2_656 . ?
N1L Zn1 O1CS 91.8(2) . 2_656 ?
N1L Zn1 O1CS 88.2(2) . . ?
N1L Zn1 O1CS 88.2(2) 2_656 2_656 ?
N1L Zn1 O1CS 91.8(2) 2_656 . ?
N1L Zn1 N1 89.22(19) 2_656 . ?
N1L Zn1 N1 89.22(19) . 2_656 ?
N1L Zn1 N1 90.78(19) . . ?
N1L Zn1 N1 90.78(19) 2_656 2_656 ?
N1L Zn1 N1L 180.0 2_656 . ?
O3CS Zn2 O2CS 174.0(2) . . ?
N4 Zn2 O2CS 91.1(2) . . ?
N4 Zn2 O3CS 87.6(2) . . ?
N4 Zn2 N2 125.6(2) . . ?
N4 Zn2 N3 117.6(2) . . ?
N2 Zn2 O2CS 83.3(2) . . ?
N2 Zn2 O3CS 92.6(2) . . ?
N2 Zn2 N3 116.7(2) . . ?
N3 Zn2 O2CS 93.2(2) . . ?
N3 Zn2 O3CS 92.7(2) . . ?
C1CS O1CS Zn1 139.7(4) . . ?
C5CS O2CS Zn2 134.0(5) . . ?
C9CS O3CS Zn2 135.1(5) . . ?
C1 N1 Zn1 169.5(5) . . ?
C4 N4 Zn2 175.1(6) 1_455 . ?
C2 N2 Zn2 167.8(6) . . ?
C3 N3 Zn2 169.0(6) 2_666 . ?
N2 C2 W1 178.2(5) . . ?
N4 C4 W1 179.4(6) 1_655 . ?
C5L N1L Zn1 120.0(5) . . ?
C1L N1L Zn1 122.1(4) . . ?
C1L N1L C5L 117.8(6) . . ?
C1CS N1CS C3CS 124.7(6) . . ?
C1CS N1CS C4CS 119.4(6) . . ?
C4CS N1CS C3CS 115.9(6) . . ?
N6 C6 W1 177.3(7) . . ?
N3 C3 W1 176.7(6) 2_666 . ?
N1 C1 W1 177.6(5) . . ?
N8 C8 W1 178.1(6) . . ?
N5 C5 W1 179.3(8) . . ?
C10L N2L C3L 116.2(6) . . ?
C10L N2L C6L 126.8(6) . . ?
C6L N2L C3L 117.0(7) . . ?
N7 C7 W1 175.3(8) . . ?
O1CS C1CS N1CS 120.0(6) . . ?
O1CS C1CS C2CS 121.6(6) . . ?
N1CS C1CS C2CS 118.4(6) . . ?
N1L C5L H5L 118.6 . . ?
N1L C5L C4L 122.9(7) . . ?
C4L C5L H5L 118.6 . . ?
C1CS C2CS H2CA 109.5 . . ?
C1CS C2CS H2CB 109.5 . . ?
C1CS C2CS H2CC 109.5 . . ?
H2CA C2CS H2CB 109.5 . . ?
H2CA C2CS H2CC 109.5 . . ?
H2CB C2CS H2CC 109.5 . . ?
C8L C8L C9L 119.2(9) 2_655 . ?
C8L C8L C7L 119.2(9) 2_655 . ?
C9L C8L C7L 121.6(7) . . ?
N1L C1L H1L 118.2 . . ?
N1L C1L C2L 123.5(6) . . ?
C2L C1L H1L 118.2 . . ?
O2CS C5CS N2CS 120.1(8) . . ?
O2CS C5CS C6CS 121.1(8) . . ?
N2CS C5CS C6CS 118.8(8) . . ?
C9CS N3CS C12C 121.0(8) . . ?
C9CS N3CS C11C 122.7(8) . . ?
C12C N3CS C11C 116.2(8) . . ?
C8L C9L C10L 120.0(7) . . ?
C12L C9L C8L 120.4(7) . . ?
C12L C9L C10L 119.6(7) . . ?
C8L C7L C6L 119.0(8) . . ?
C11L C7L C8L 120.5(7) . . ?
C11L C7L C6L 120.5(8) . . ?
O3CS C9CS N3CS 118.9(8) . . ?
O3CS C9CS C10C 121.8(8) . . ?
N3CS C9CS C10C 119.3(7) . . ?
O2L C10L N2L 121.1(7) . . ?
O2L C10L C9L 123.2(8) . . ?
N2L C10L C9L 115.6(7) . . ?
N1CS C3CS H3CA 109.5 . . ?
N1CS C3CS H3CB 109.5 . . ?
N1CS C3CS H3CC 109.5 . . ?
H3CA C3CS H3CB 109.5 . . ?
H3CA C3CS H3CC 109.5 . . ?
H3CB C3CS H3CC 109.5 . . ?
C5L C4L H4L 121.0 . . ?
C3L C4L C5L 118.0(6) . . ?
C3L C4L H4L 121.0 . . ?
C5CS N2CS C8CS 120.2(7) . . ?
C5CS N2CS C7CS 122.5(9) . . ?
C8CS N2CS C7CS 117.2(8) . . ?
C1L C2L H2L 121.5 . . ?
C3L C2L C1L 117.0(7) . . ?
C3L C2L H2L 121.5 . . ?
C4L C3L N2L 119.0(6) . . ?
C4L C3L C2L 120.8(7) . . ?
C2L C3L N2L 120.1(7) . . ?
C9L C12L H12L 119.6 . . ?
C9L C12L C11L 120.7(8) . 2_655 ?
C11L C12L H12L 119.6 2_655 . ?
N1CS C4CS H4CA 109.5 . . ?
N1CS C4CS H4CB 109.5 . . ?
N1CS C4CS H4CC 109.5 . . ?
H4CA C4CS H4CB 109.5 . . ?
H4CA C4CS H4CC 109.5 . . ?
H4CB C4CS H4CC 109.5 . . ?
C9CS C10C H10A 109.5 . . ?
C9CS C10C H10B 109.5 . . ?
C9CS C10C H10C 109.5 . . ?
H10A C10C H10B 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
N2L C6L C7L 116.7(8) . . ?
O1L C6L N2L 119.8(7) . . ?
O1L C6L C7L 123.1(8) . . ?
C5CS C6CS H6CA 109.5 . . ?
C5CS C6CS H6CB 109.5 . . ?
C5CS C6CS H6CC 109.5 . . ?
H6CA C6CS H6CB 109.5 . . ?
H6CA C6CS H6CC 109.5 . . ?
H6CB C6CS H6CC 109.5 . . ?
C7L C11L C12L 120.0(8) . 2_655 ?
C7L C11L H11L 120.0 . . ?
C12L C11L H11L 120.0 2_655 . ?
N2CS C8CS H8CA 109.5 . . ?
N2CS C8CS H8CB 109.5 . . ?
N2CS C8CS H8CC 109.5 . . ?
H8CA C8CS H8CB 109.5 . . ?
H8CA C8CS H8CC 109.5 . . ?
H8CB C8CS H8CC 109.5 . . ?
N3CS C12C H12A 109.5 . . ?
N3CS C12C H12B 109.5 . . ?
N3CS C12C H12C 109.5 . . ?
H12A C12C H12B 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
N3CS C11C H11A 109.5 . . ?
N3CS C11C H11B 109.5 . . ?
N3CS C11C H11C 109.5 . . ?
H11A C11C H11B 109.5 . . ?
H11A C11C H11C 109.5 . . ?
H11B C11C H11C 109.5 . . ?
N2CS C7CS H7CA 109.5 . . ?
N2CS C7CS H7CB 109.5 . . ?
N2CS C7CS H7CC 109.5 . . ?
H7CA C7CS H7CB 109.5 . . ?
H7CA C7CS H7CC 109.5 . . ?
H7CB C7CS H7CC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
C1S N1S C4S 117.8(19) . . ?
C1S N1S C3S 115.2(19) . . ?
C3S N1S C4S 127(2) . . ?
O1S C1S C2S 122.6(18) . . ?
O1S C1S N1S 121.3(19) . . ?
N1S C1S C2S 116.1(16) . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1CS C1CS N1CS 157.7(5) . . . . ?
Zn1 O1CS C1CS C2CS -22.3(10) . . . . ?
Zn1 N1L C5L C4L 178.8(6) . . . . ?
Zn1 N1L C1L C2L -179.1(6) . . . . ?
Zn2 O2CS C5CS N2CS 158.5(5) . . . . ?
Zn2 O2CS C5CS C6CS -22.5(10) . . . . ?
Zn2 O3CS C9CS N3CS 176.7(6) . . . . ?
Zn2 O3CS C9CS C10C -4.2(12) . . . . ?
O2CS C5CS N2CS C8CS 2.1(11) . . . . ?
O2CS C5CS N2CS C7CS -179.8(9) . . . . ?
N1L C5L C4L C3L 0.5(12) . . . . ?
N1L C1L C2L C3L 0.1(13) . . . . ?
C5L N1L C1L C2L 0.1(11) . . . . ?
C5L C4L C3L N2L 179.6(7) . . . . ?
C5L C4L C3L C2L -0.3(12) . . . . ?
C8L C8L C9L C10L 179.0(8) 2_655 . . . ?
C8L C8L C9L C12L -1.9(13) 2_655 . . . ?
C8L C8L C7L C6L -179.6(9) 2_655 . . . ?
C8L C8L C7L C11L -0.6(13) 2_655 . . . ?
C8L C9L C10L O2L -178.1(7) . . . . ?
C8L C9L C10L N2L 2.7(10) . . . . ?
C8L C9L C12L C11L 0.8(12) . . . 2_655 ?
C8L C7L C6L N2L -1.4(12) . . . . ?
C8L C7L C6L O1L -174.8(9) . . . . ?
C8L C7L C11L C12L 1.7(13) . . . 2_655 ?
C1L N1L C5L C4L -0.4(11) . . . . ?
C1L C2L C3L N2L -179.9(7) . . . . ?
C1L C2L C3L C4L 0.0(13) . . . . ?
C9L C8L C7L C6L -0.8(12) . . . . ?
C9L C8L C7L C11L 178.2(8) . . . . ?
C7L C8L C9L C10L 0.2(11) . . . . ?
C7L C8L C9L C12L 179.3(7) . . . . ?
C10L N2L C3L C4L -90.4(9) . . . . ?
C10L N2L C3L C2L 89.5(9) . . . . ?
C10L N2L C6L C7L 4.9(12) . . . . ?
C10L N2L C6L O1L 178.5(8) . . . . ?
C10L C9L C12L C11L 180.0(8) . . . 2_655 ?
C3CS N1CS C1CS O1CS -179.2(6) . . . . ?
C3CS N1CS C1CS C2CS 0.8(9) . . . . ?
C3L N2L C10L O2L -2.1(11) . . . . ?
C3L N2L C10L C9L 177.1(6) . . . . ?
C3L N2L C6L C7L -177.7(7) . . . . ?
C3L N2L C6L O1L -4.1(12) . . . . ?
C12L C9L C10L O2L 2.8(12) . . . . ?
C12L C9L C10L N2L -176.4(7) . . . . ?
C4CS N1CS C1CS O1CS 1.9(9) . . . . ?
C4CS N1CS C1CS C2CS -178.1(6) . . . . ?
C6L N2L C10L O2L 175.3(8) . . . . ?
C6L N2L C10L C9L -5.5(11) . . . . ?
C6L N2L C3L C4L 91.9(9) . . . . ?
C6L N2L C3L C2L -88.2(10) . . . . ?
C6L C7L C11L C12L -179.3(8) . . . 2_655 ?
C6CS C5CS N2CS C8CS -176.9(7) . . . . ?
C6CS C5CS N2CS C7CS 1.2(12) . . . . ?
C11L C7L C6L N2L 179.5(8) . . . . ?
C11L C7L C6L O1L 6.1(14) . . . . ?
C12C N3CS C9CS O3CS -1.4(13) . . . . ?
C12C N3CS C9CS C10C 179.4(8) . . . . ?
C11C N3CS C9CS O3CS -177.5(9) . . . . ?
C11C N3CS C9CS C10C 3.3(14) . . . . ?
C4S N1S C1S O1S -5(3) . . . . ?
C4S N1S C1S C2S 175.0(16) . . . . ?
C3S N1S C1S O1S 177.3(16) . . . . ?
C3S N1S C1S C2S -2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.641 0.500 1.000 977.9 50.5 '2 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'



