# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_rwg2021_z1-rl
_database_code_depnum_ccdc_archive 'CCDC 2086732'
loop_
_audit_author_name
_audit_author_address
'Gable R.W.'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H66 N12 O6 Zn6, 6(Cl O4), 3[CH4O], 7[H2O]'
_chemical_formula_sum            'C27 H92 Cl6 N12 O40 Zn6'
_chemical_formula_weight         1830.04
_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'
Cl Cl 0.1484 0.1585 '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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   24.258(5)
_cell_length_b                   14.863(3)
_cell_length_c                   18.414(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6639(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1848
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      1.37
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3760
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'crystallized by by vapour diffusion of ether into an acetonitrile/methanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114292
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         32.168
_diffrn_reflns_theta_min         1.388
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type  'MX2 beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8125
_reflns_number_total             10335
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      41.057
_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)+(0.1529P)²+1.2490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups, All O(H) groups
2. Restrained distances
 N3-C7 = N4-C8 = N3-C7A = N4-C8A = N7-C13 = N8-C14 = N5-C9 = N6-C10
 1.49 with sigma of 0.001
 Cl1-O5 = Cl1-O6 = Cl1-O7 = Cl1-O8
 1.42 with sigma of 0.0001
 C7-C8 = C7A-C8A = C13-C14 = C9-C10
 1.5 with sigma of 0.001
 O5-O6 = O5-O7 = O5-O8 = O6-O7 = O6-O8 = O7-O8
 2.36 with sigma of 0.0001
 Cl1A-O5A = Cl1A-O6A = Cl1A-O7A = Cl1A-O8A
 1.42 with sigma of 0.0001
 O5A-O6A = O5A-O7A = O5A-O8A = O6A-O7A = O6A-O8A = O7A-O8A
 2.36 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl1A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O5 \\sim O5A \\sim O6 \\sim O6A \\sim O7 \\sim O7A \\sim O8 \\sim O8A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C7A) = Uanis(C7) = Uanis(C8A) = Uanis(C8)
4. Others
 Sof(H4BC)=Sof(H4BD)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(Cl1A)=Sof(O5A)=Sof(O6A)=Sof(O8A)=Sof(O7A)=1-FVAR(2)
 Sof(Cl1)=Sof(O5)=Sof(O6)=Sof(O8)=Sof(O7)=FVAR(2)
 Fixed Sof: N5(0.5) H5C(0.5) H5D(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) N8(0.5) H8C(0.5) H8D(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 C14(0.5) H14A(0.5) H14B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4AA,H4AB), N4(H4BC,H4BD), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,
 H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C7A(H7AA,H7AB), C8A(H8AA,H8AB), N5(H5C,H5D), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), N8(H8C,H8D), C13(H13A,H13B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O4(H4)
;
_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
Zn1 Zn 0.50694(2) 0.63673(2) 0.69141(2) 0.04421(13) Uani 1 1 d . . . . .
Zn2 Zn 0.73229(2) 0.63425(3) 0.70725(2) 0.05375(14) Uani 1 1 d . . . . .
Zn3 Zn 0.51443(2) 0.750000 0.84815(3) 0.04555(15) Uani 1 2 d S T P . .
Zn4 Zn 0.73408(2) 0.750000 0.86398(3) 0.04524(15) Uani 1 2 d S T P . .
O1 O 0.52479(13) 0.750000 0.64704(17) 0.0452(6) Uani 1 2 d S T P . .
H1 H 0.543128 0.750000 0.601461 0.054 Uiso 1 2 calc R U P . .
O2 O 0.72671(16) 0.750000 0.6645(2) 0.0634(9) Uani 1 2 d S T P . .
H2 H 0.720075 0.750000 0.613670 0.076 Uiso 1 2 calc R U P . .
O3 O 0.71546(10) 0.64528(17) 0.80854(12) 0.0507(5) Uani 1 1 d . . . . .
H3 H 0.697177 0.596933 0.832179 0.061 Uiso 1 1 calc R U . . .
O4 O 0.53017(10) 0.64443(15) 0.79060(12) 0.0488(5) Uani 1 1 d . . . . .
H4 H 0.549702 0.595648 0.811800 0.059 Uiso 1 1 calc R U . . .
N1 N 0.43809(12) 0.5635(2) 0.6729(2) 0.0613(8) Uani 1 1 d . . . . .
H1A H 0.416509 0.562544 0.713300 0.074 Uiso 1 1 calc R U . . .
H1B H 0.418366 0.587962 0.635796 0.074 Uiso 1 1 calc R U . . .
N2 N 0.54990(11) 0.5295(2) 0.63599(18) 0.0568(7) Uani 1 1 d . . . . .
N3 N 0.66957(10) 0.5541(2) 0.65860(16) 0.0570(7) Uani 1 1 d D . . . .
N4 N 0.78656(11) 0.5453(2) 0.66817(19) 0.0663(8) Uani 1 1 d D . . . .
H4AA H 0.800937 0.564514 0.625237 0.080 Uiso 0.651(8) 1 calc R U P A 1
H4AB H 0.814554 0.536080 0.700219 0.080 Uiso 0.651(8) 1 calc R U P A 1
H4BC H 0.817601 0.573637 0.652450 0.080 Uiso 0.349(8) 1 calc R U P A 2
H4BD H 0.796053 0.504590 0.702903 0.080 Uiso 0.349(8) 1 calc R U P A 2
N6 N 0.57396(13) 0.750000 0.93369(17) 0.0454(7) Uani 1 2 d DS T P B .
N7 N 0.69331(14) 0.750000 0.9664(2) 0.0656(12) Uani 1 2 d DS T P C .
C1 C 0.45575(16) 0.4708(3) 0.6538(3) 0.0717(11) Uani 1 1 d . . . . .
H1C H 0.467473 0.437952 0.697973 0.086 Uiso 1 1 calc R U . . .
H1D H 0.424922 0.437479 0.631074 0.086 Uiso 1 1 calc R U . . .
C2 C 0.50227(15) 0.4788(3) 0.6024(3) 0.0735(12) Uani 1 1 d . . . . .
H2A H 0.489778 0.510650 0.558187 0.088 Uiso 1 1 calc R U . . .
H2B H 0.514727 0.417942 0.587991 0.088 Uiso 1 1 calc R U . . .
C3 C 0.58665(15) 0.5600(3) 0.5763(2) 0.0640(9) Uani 1 1 d . . . . .
H3A H 0.566152 0.600957 0.543573 0.077 Uiso 1 1 calc R U . . .
H3B H 0.598991 0.507458 0.547513 0.077 Uiso 1 1 calc R U . . .
C4 C 0.63638(14) 0.6085(3) 0.6073(2) 0.0598(8) Uani 1 1 d . . . . .
H4A H 0.660368 0.627799 0.566693 0.072 Uiso 1 1 calc R U . . .
H4B H 0.623575 0.663442 0.632664 0.072 Uiso 1 1 calc R U . . .
C5 C 0.58159(15) 0.4703(3) 0.6843(3) 0.0623(9) Uani 1 1 d . . . . .
H5A H 0.593906 0.416689 0.656854 0.075 Uiso 1 1 calc R U . . .
H5B H 0.557658 0.449706 0.724506 0.075 Uiso 1 1 calc R U . . .
C6 C 0.63165(13) 0.5187(3) 0.7154(2) 0.0545(7) Uani 1 1 d . . . . .
H6A H 0.618910 0.569380 0.746049 0.065 Uiso 1 1 calc R U . . .
H6B H 0.652247 0.476554 0.746996 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7020(3) 0.4858(5) 0.6175(4) 0.0730(11) Uani 0.651(8) 1 d D . P A 1
H7A H 0.711667 0.510009 0.569108 0.088 Uiso 0.651(8) 1 calc R U P A 1
H7B H 0.679281 0.431097 0.610328 0.088 Uiso 0.651(8) 1 calc R U P A 1
C8 C 0.7536(2) 0.4617(3) 0.6579(4) 0.0730(11) Uani 0.651(8) 1 d D . P A 1
H8A H 0.744205 0.435153 0.705641 0.088 Uiso 0.651(8) 1 calc R U P A 1
H8B H 0.775126 0.416942 0.629938 0.088 Uiso 0.651(8) 1 calc R U P A 1
C7A C 0.6993(4) 0.4770(7) 0.6248(9) 0.0730(11) Uani 0.349(8) 1 d D . P A 2
H7AA H 0.679797 0.458695 0.579933 0.088 Uiso 0.349(8) 1 calc R U P A 2
H7AB H 0.698844 0.425275 0.658674 0.088 Uiso 0.349(8) 1 calc R U P A 2
C8A C 0.7579(4) 0.5001(9) 0.6066(5) 0.0730(11) Uani 0.349(8) 1 d D . P A 2
H8AA H 0.777983 0.444346 0.593749 0.088 Uiso 0.349(8) 1 calc R U P A 2
H8AB H 0.758417 0.540235 0.563701 0.088 Uiso 0.349(8) 1 calc R U P A 2
N5 N 0.45710(19) 0.7305(7) 0.9271(3) 0.061(3) Uani 0.5 1 d D . P B -1
H5C H 0.439250 0.782784 0.937365 0.073 Uiso 0.5 1 calc R U P B -1
H5D H 0.431849 0.688756 0.912879 0.073 Uiso 0.5 1 calc R U P B -1
C9 C 0.4884(2) 0.6981(5) 0.9917(3) 0.0572(16) Uani 0.5 1 d D . P B -1
H9A H 0.498198 0.633959 0.985184 0.069 Uiso 0.5 1 calc R U P B -1
H9B H 0.465120 0.703399 1.035648 0.069 Uiso 0.5 1 calc R U P B -1
C10 C 0.5398(2) 0.7530(9) 1.0009(2) 0.0544(14) Uani 0.5 1 d D . P B -1
H10A H 0.529703 0.816177 1.011760 0.065 Uiso 0.5 1 calc R U P B -1
H10B H 0.561364 0.729427 1.042302 0.065 Uiso 0.5 1 calc R U P B -1
C11 C 0.60981(13) 0.6693(2) 0.92665(18) 0.0503(6) Uani 1 1 d . . . . .
H11A H 0.623745 0.665770 0.876204 0.060 Uiso 1 1 calc R U . B .
H11B H 0.587415 0.614796 0.935864 0.060 Uiso 1 1 calc R U . . .
C12 C 0.65800(14) 0.6699(4) 0.9779(2) 0.0690(11) Uani 1 1 d . . . . .
H12A H 0.644328 0.669759 1.028597 0.083 Uiso 1 1 calc R U . C .
H12B H 0.680176 0.614771 0.970579 0.083 Uiso 1 1 calc R U . . .
N8 N 0.80469(18) 0.7426(19) 0.9210(2) 0.052(2) Uani 0.5 1 d D . P C -1
H8C H 0.827426 0.699971 0.902095 0.062 Uiso 0.5 1 calc R U P C -1
H8D H 0.822525 0.796504 0.920731 0.062 Uiso 0.5 1 calc R U P C -1
C13 C 0.73904(16) 0.7754(4) 1.0164(3) 0.0522(17) Uani 0.5 1 d D . P C -1
H13A H 0.728267 0.764320 1.067485 0.063 Uiso 0.5 1 calc R U P C -1
H13B H 0.748205 0.839957 1.010835 0.063 Uiso 0.5 1 calc R U P C -1
C14 C 0.7875(2) 0.7181(4) 0.9961(3) 0.0507(13) Uani 0.5 1 d D . P C -1
H14A H 0.818309 0.728528 1.030446 0.061 Uiso 0.5 1 calc R U P C -1
H14B H 0.777315 0.653636 0.998246 0.061 Uiso 0.5 1 calc R U P C -1
Cl2 Cl 0.80186(4) 0.47113(6) 0.89362(5) 0.0600(2) Uani 1 1 d . . . . .
O9 O 0.74532(15) 0.4966(3) 0.9007(3) 0.1121(16) Uani 1 1 d . . . . .
O10 O 0.83576(17) 0.5396(2) 0.92647(19) 0.0870(10) Uani 1 1 d . . . . .
O11 O 0.81018(15) 0.3879(2) 0.93035(19) 0.0777(8) Uani 1 1 d . . . . .
O12 O 0.81634(16) 0.4635(2) 0.81920(18) 0.0785(8) Uani 1 1 d . . . . .
Cl3 Cl 0.36650(4) 0.750000 0.76309(6) 0.0465(2) Uani 1 2 d S T P . .
O13 O 0.35537(15) 0.750000 0.8393(2) 0.0689(10) Uani 1 2 d S T P . .
O14 O 0.42570(12) 0.750000 0.7508(2) 0.0533(7) Uani 1 2 d S T P . .
O15 O 0.34242(10) 0.67171(18) 0.73010(15) 0.0586(6) Uani 1 1 d . . . . .
Cl4 Cl 0.44249(5) 0.750000 0.48839(7) 0.0531(2) Uani 1 2 d S T P . .
O16 O 0.42153(14) 0.8279(2) 0.5232(2) 0.0791(9) Uani 1 1 d . . . . .
O17 O 0.4276(2) 0.750000 0.4137(3) 0.0766(11) Uani 1 2 d S T P . .
O18 O 0.50152(17) 0.750000 0.4929(3) 0.0837(13) Uani 1 2 d S T P . .
Cl1 Cl 0.43915(5) 0.47904(7) 0.87181(7) 0.0761(5) Uani 0.807(5) 1 d D U P D 1
O5 O 0.49442(5) 0.47257(16) 0.84672(15) 0.1046(18) Uani 0.807(5) 1 d D U P D 1
O6 O 0.41318(8) 0.55982(9) 0.84863(14) 0.1062(17) Uani 0.807(5) 1 d D U P D 1
O8 O 0.43508(12) 0.4664(2) 0.94813(7) 0.1257(19) Uani 0.807(5) 1 d D U P D 1
O7 O 0.40763(8) 0.40148(10) 0.85412(17) 0.1251(19) Uani 0.807(5) 1 d D U P D 1
Cl1A Cl 0.43470(6) 0.47829(11) 0.88038(10) 0.0690(18) Uani 0.193(5) 1 d D U P D
2
O5A O 0.49156(6) 0.5005(2) 0.8856(2) 0.109(4) Uani 0.193(5) 1 d D U P D 2
O6A O 0.40029(9) 0.54742(13) 0.90850(17) 0.128(4) Uani 0.193(5) 1 d D U P D 2
O8A O 0.42271(13) 0.39299(11) 0.91146(18) 0.126(4) Uani 0.193(5) 1 d D U P D 2
O7A O 0.41940(14) 0.4527(2) 0.80880(11) 0.122(3) Uani 0.193(5) 1 d D U P D 2


_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 O1 1.9207(16) . ?
Zn1 O4 1.915(2) . ?
Zn1 N1 2.023(3) . ?
Zn1 N2 2.160(3) . ?
Zn2 O2 1.8966(17) . ?
Zn2 O3 1.916(2) . ?
Zn2 N3 2.130(3) . ?
Zn2 N4 2.000(3) . ?
Zn3 O4 1.932(2) . ?
Zn3 O4 1.932(2) 7_575 ?
Zn3 N6 2.137(4) . ?
Zn3 N5 2.032(5) . ?
Zn4 O3 1.915(2) . ?
Zn4 O3 1.915(2) 7_575 ?
Zn4 N7 2.129(4) . ?
Zn4 N8 2.012(4) . ?
O1 H1 0.9500 . ?
O2 H2 0.9500 . ?
O3 H3 0.9500 . ?
O4 H4 0.9500 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.485(5) . ?
N2 C2 1.511(4) . ?
N2 C3 1.487(5) . ?
N2 C5 1.468(5) . ?
N3 C4 1.481(5) . ?
N3 C6 1.489(5) . ?
N3 C7 1.4904(10) . ?
N3 C7A 1.4902(10) . ?
N4 H4AA 0.9100 . ?
N4 H4AB 0.9100 . ?
N4 H4BC 0.9100 . ?
N4 H4BD 0.9100 . ?
N4 C8 1.4899(10) . ?
N4 C8A 1.4905(10) . ?
N6 C10 1.4902(10) . ?
N6 C10 1.4902(10) 7_575 ?
N6 C11 1.487(4) . ?
N6 C11 1.487(4) 7_575 ?
N7 C12 1.482(5) 7_575 ?
N7 C12 1.482(5) . ?
N7 C13 1.4908(10) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.477(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5001(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.5000(11) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N5 C9 1.4899(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5001(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.503(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
N8 C14 1.4899(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5001(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
Cl2 O9 1.429(4) . ?
Cl2 O10 1.441(4) . ?
Cl2 O11 1.424(3) . ?
Cl2 O12 1.419(4) . ?
Cl3 O13 1.430(4) . ?
Cl3 O14 1.454(3) . ?
Cl3 O15 1.437(3) 7_575 ?
Cl3 O15 1.437(3) . ?
Cl4 O16 1.418(3) . ?
Cl4 O16 1.418(3) 7_575 ?
Cl4 O17 1.423(5) . ?
Cl4 O18 1.434(4) . ?
Cl1 O5 1.4214(3) . ?
Cl1 O6 1.4214(2) . ?
Cl1 O8 1.4212(3) . ?
Cl1 O7 1.4212(2) . ?
Cl1A O5A 1.4214(3) . ?
Cl1A O6A 1.4214(2) . ?
Cl1A O8A 1.4211(3) . ?
Cl1A O7A 1.4211(3) . ?

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 Zn1 N1 125.90(14) . . ?
O1 Zn1 N2 109.70(12) . . ?
O4 Zn1 O1 106.68(12) . . ?
O4 Zn1 N1 115.85(14) . . ?
O4 Zn1 N2 110.65(11) . . ?
N1 Zn1 N2 85.50(12) . . ?
O2 Zn2 O3 108.12(13) . . ?
O2 Zn2 N3 106.37(15) . . ?
O2 Zn2 N4 119.82(16) . . ?
O3 Zn2 N3 107.76(11) . . ?
O3 Zn2 N4 123.16(13) . . ?
N4 Zn2 N3 87.09(11) . . ?
O4 Zn3 O4 108.65(14) . 7_575 ?
O4 Zn3 N6 105.71(8) . . ?
O4 Zn3 N6 105.71(8) 7_575 . ?
O4 Zn3 N5 130.1(3) 7_575 . ?
O4 Zn3 N5 114.3(3) . . ?
N5 Zn3 N6 86.29(15) . . ?
O3 Zn4 O3 108.71(15) . 7_575 ?
O3 Zn4 N7 111.25(8) 7_575 . ?
O3 Zn4 N7 111.25(8) . . ?
O3 Zn4 N8 115.8(8) . . ?
O3 Zn4 N8 121.5(7) 7_575 . ?
N8 Zn4 N7 86.17(16) . . ?
Zn1 O1 Zn1 122.45(16) 7_575 . ?
Zn1 O1 H1 118.8 7_575 . ?
Zn1 O1 H1 118.8 . . ?
Zn2 O2 Zn2 130.2(2) 7_575 . ?
Zn2 O2 H2 114.9 7_575 . ?
Zn2 O2 H2 114.9 . . ?
Zn2 O3 H3 118.7 . . ?
Zn4 O3 Zn2 122.55(13) . . ?
Zn4 O3 H3 118.7 . . ?
Zn1 O4 Zn3 120.91(12) . . ?
Zn1 O4 H4 119.5 . . ?
Zn3 O4 H4 119.5 . . ?
Zn1 N1 H1A 110.2 . . ?
Zn1 N1 H1B 110.2 . . ?
H1A N1 H1B 108.5 . . ?
C1 N1 Zn1 107.5(2) . . ?
C1 N1 H1A 110.2 . . ?
C1 N1 H1B 110.2 . . ?
C2 N2 Zn1 101.1(2) . . ?
C3 N2 Zn1 114.4(2) . . ?
C3 N2 C2 108.0(3) . . ?
C5 N2 Zn1 114.1(2) . . ?
C5 N2 C2 110.4(3) . . ?
C5 N2 C3 108.5(3) . . ?
C4 N3 Zn2 110.5(2) . . ?
C4 N3 C6 107.8(2) . . ?
C4 N3 C7 109.6(4) . . ?
C4 N3 C7A 114.6(8) . . ?
C6 N3 Zn2 110.1(2) . . ?
C6 N3 C7 116.2(5) . . ?
C6 N3 C7A 108.7(7) . . ?
C7 N3 Zn2 102.6(3) . . ?
C7A N3 Zn2 105.1(5) . . ?
Zn2 N4 H4AA 110.9 . . ?
Zn2 N4 H4AB 110.9 . . ?
Zn2 N4 H4BC 110.7 . . ?
Zn2 N4 H4BD 110.7 . . ?
H4AA N4 H4AB 109.0 . . ?
H4BC N4 H4BD 108.8 . . ?
C8 N4 Zn2 104.1(3) . . ?
C8 N4 H4AA 110.9 . . ?
C8 N4 H4AB 110.9 . . ?
C8A N4 Zn2 105.3(4) . . ?
C8A N4 H4BC 110.7 . . ?
C8A N4 H4BD 110.7 . . ?
C10 N6 Zn3 103.6(3) . . ?
C10 N6 Zn3 103.6(3) 7_575 . ?
C10 N6 C10 3.5(11) . 7_575 ?
C11 N6 Zn3 109.32(19) 7_575 . ?
C11 N6 Zn3 109.32(19) . . ?
C11 N6 C10 115.0(6) 7_575 7_575 ?
C11 N6 C10 115.0(6) . . ?
C11 N6 C10 111.9(4) 7_575 . ?
C11 N6 C10 111.9(4) . 7_575 ?
C11 N6 C11 107.5(3) . 7_575 ?
C12 N7 Zn4 113.3(2) . . ?
C12 N7 Zn4 113.3(2) 7_575 . ?
C12 N7 C12 106.9(4) . 7_575 ?
C12 N7 C13 123.0(3) . . ?
C12 N7 C13 97.9(3) 7_575 . ?
C13 N7 Zn4 101.6(3) . . ?
N1 C1 H1C 110.3 . . ?
N1 C1 H1D 110.3 . . ?
H1C C1 H1D 108.5 . . ?
C2 C1 N1 107.3(4) . . ?
C2 C1 H1C 110.3 . . ?
C2 C1 H1D 110.3 . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 N2 111.2(4) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
N2 C3 C4 110.1(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N3 C4 C3 114.4(4) . . ?
N3 C4 H4A 108.7 . . ?
N3 C4 H4B 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
N2 C5 C6 111.3(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N3 C6 C5 113.2(3) . . ?
N3 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 C8 110.6(4) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N4 C8 C7 108.2(5) . . ?
N4 C8 H8A 110.1 . . ?
N4 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N3 C7A H7AA 109.2 . . ?
N3 C7A H7AB 109.2 . . ?
N3 C7A C8A 112.1(7) . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A H7AA 109.2 . . ?
C8A C7A H7AB 109.2 . . ?
N4 C8A C7A 112.1(8) . . ?
N4 C8A H8AA 109.2 . . ?
N4 C8A H8AB 109.2 . . ?
C7A C8A H8AA 109.2 . . ?
C7A C8A H8AB 109.2 . . ?
H8AA C8A H8AB 107.9 . . ?
Zn3 N5 H5C 110.6 . . ?
Zn3 N5 H5D 110.6 . . ?
H5C N5 H5D 108.8 . . ?
C9 N5 Zn3 105.6(3) . . ?
C9 N5 H5C 110.6 . . ?
C9 N5 H5D 110.6 . . ?
N5 C9 H9A 109.7 . . ?
N5 C9 H9B 109.7 . . ?
N5 C9 C10 109.7(5) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N6 C10 C9 110.6(4) . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N6 C11 H11A 108.9 . . ?
N6 C11 H11B 108.9 . . ?
N6 C11 C12 113.3(3) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
N7 C12 C11 111.4(3) . . ?
N7 C12 H12A 109.4 . . ?
N7 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
Zn4 N8 H8C 110.7 . . ?
Zn4 N8 H8D 110.7 . . ?
H8C N8 H8D 108.8 . . ?
C14 N8 Zn4 105.1(3) . . ?
C14 N8 H8C 110.7 . . ?
C14 N8 H8D 110.7 . . ?
N7 C13 H13A 110.4 . . ?
N7 C13 H13B 110.4 . . ?
N7 C13 C14 106.6(4) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
N8 C14 C13 108.1(7) . . ?
N8 C14 H14A 110.1 . . ?
N8 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O9 Cl2 O10 108.8(3) . . ?
O11 Cl2 O9 108.8(2) . . ?
O11 Cl2 O10 109.4(2) . . ?
O12 Cl2 O9 110.3(3) . . ?
O12 Cl2 O10 108.7(2) . . ?
O12 Cl2 O11 110.7(2) . . ?
O13 Cl3 O14 109.8(2) . . ?
O13 Cl3 O15 109.78(14) . 7_575 ?
O13 Cl3 O15 109.79(14) . . ?
O15 Cl3 O14 109.63(14) 7_575 . ?
O15 Cl3 O14 109.63(14) . . ?
O15 Cl3 O15 108.2(2) 7_575 . ?
O16 Cl4 O16 109.5(3) . 7_575 ?
O16 Cl4 O17 110.23(19) 7_575 . ?
O16 Cl4 O17 110.23(19) . . ?
O16 Cl4 O18 109.38(18) . . ?
O16 Cl4 O18 109.38(18) 7_575 . ?
O17 Cl4 O18 108.1(3) . . ?
O5 Cl1 O6 112.183(13) . . ?
O8 Cl1 O5 112.207(12) . . ?
O8 Cl1 O6 112.207(12) . . ?
O7 Cl1 O5 112.208(14) . . ?
O7 Cl1 O6 112.208(18) . . ?
O7 Cl1 O8 94.70(4) . . ?
O5A Cl1A O6A 112.192(15) . . ?
O8A Cl1A O5A 112.215(12) . . ?
O8A Cl1A O6A 112.215(17) . . ?
O8A Cl1A O7A 94.66(4) . . ?
O7A Cl1A O5A 112.215(12) . . ?
O7A Cl1A O6A 112.214(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O18 0.95 2.24 2.894(6) 125.3 . yes
O3 H3 O9 0.95 2.28 2.878(5) 120.7 . yes
O4 H4 O5 0.95 2.36 2.889(3) 114.9 . yes
O4 H4 O5A 0.95 2.42 2.918(4) 112.8 . yes
N1 H1A O15 0.91 2.44 3.014(4) 121.1 . yes
N1 H1A O6 0.91 2.49 3.293(5) 146.7 . yes
N1 H1A O7A 0.91 2.40 3.030(5) 126.3 . yes
N1 H1B O10 0.91 2.42 3.104(5) 132.3 6_557 yes
N1 H1B O16 0.91 2.42 3.220(5) 146.3 7_575 yes
N4 H4AB O15 0.91 2.48 2.979(4) 114.6 6_657 yes
N4 H4BC O6A 0.91 2.33 3.099(4) 142.0 6_657 yes
N4 H4BD O12 0.91 2.28 3.120(5) 153.2 . yes
C1 H1C O7A 0.99 2.36 2.999(6) 121.5 . yes
C4 H4A O11 0.99 2.62 3.507(5) 149.1 2_664 yes
C6 H6A O4 0.99 2.56 3.386(4) 140.9 . yes
N5 H5D O13 0.91 2.47 2.964(6) 114.3 . yes
C11 H11A O3 0.99 2.57 3.380(4) 139.2 . yes
C11 H11B O8 0.99 2.51 3.251(4) 131.1 5_667 yes
C12 H12A O8A 0.99 2.18 2.976(5) 136.9 5_667 yes
N8 H8C O10 0.91 2.43 3.11(3) 131.5 . yes
N8 H8C O15 0.91 2.50 3.113(13) 125.4 6_657 yes
N8 H8D O10 0.91 2.46 3.33(3) 158.9 7_575 yes
N8 H8D O16 0.91 2.66 3.270(12) 125.6 6_657 yes
C14 H14B O10 0.99 2.58 3.171(6) 118.6 . yes

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 N1 C1 C2 -44.0(4) . . . . ?
Zn1 N2 C2 C1 -41.9(4) . . . . ?
Zn1 N2 C3 C4 70.4(4) . . . . ?
Zn1 N2 C5 C6 -70.1(4) . . . . ?
Zn2 N3 C4 C3 -173.5(2) . . . . ?
Zn2 N3 C6 C5 172.9(2) . . . . ?
Zn2 N3 C7 C8 35.0(7) . . . . ?
Zn2 N3 C7A C8A -25.4(13) . . . . ?
Zn2 N4 C8 C7 48.9(5) . . . . ?
Zn2 N4 C8A C7A -43.1(11) . . . . ?
Zn3 N6 C10 C9 36.8(8) . . . . ?
Zn3 N6 C11 C12 171.8(2) . . . . ?
Zn3 N5 C9 C10 43.6(7) . . . . ?
Zn4 N7 C12 C11 -66.6(3) . . . . ?
Zn4 N7 C13 C14 -46.8(4) . . . . ?
Zn4 N8 C14 C13 -44.9(14) . . . . ?
O3 Zn2 O2 Zn2 23.2(3) . . . 7_575 ?
N1 C1 C2 N2 59.9(5) . . . . ?
N2 C3 C4 N3 58.0(4) . . . . ?
N2 C5 C6 N3 -57.8(4) . . . . ?
N3 Zn2 O2 Zn2 138.7(2) . . . 7_575 ?
N3 C7 C8 N4 -58.9(8) . . . . ?
N3 C7A C8A N4 47.6(17) . . . . ?
N4 Zn2 O2 Zn2 -125.1(2) . . . 7_575 ?
N6 C11 C12 N7 -59.0(4) . . . . ?
N7 C13 C14 N8 64.5(9) . . . . ?
C2 N2 C3 C4 -178.0(3) . . . . ?
C2 N2 C5 C6 176.9(3) . . . . ?
C3 N2 C2 C1 -162.3(4) . . . . ?
C3 N2 C5 C6 58.8(4) . . . . ?
C4 N3 C6 C5 52.2(4) . . . . ?
C4 N3 C7 C8 152.5(6) . . . . ?
C4 N3 C7A C8A 96.2(12) . . . . ?
C5 N2 C2 C1 79.3(4) . . . . ?
C5 N2 C3 C4 -58.3(4) . . . . ?
C6 N3 C4 C3 -53.2(4) . . . . ?
C6 N3 C7 C8 -85.1(7) . . . . ?
C6 N3 C7A C8A -143.2(10) . . . . ?
C7 N3 C4 C3 74.1(5) . . . . ?
C7 N3 C6 C5 -71.1(4) . . . . ?
C7A N3 C4 C3 68.0(6) . . . . ?
C7A N3 C6 C5 -72.5(7) . . . . ?
N5 C9 C10 N6 -56.3(9) . . . . ?
C10 N6 C10 C9 -53.6(7) 7_575 . . . ?
C10 N6 C11 C12 -73.9(5) 7_575 . . . ?
C10 N6 C11 C12 -72.1(4) . . . . ?
C11 N6 C10 C9 154.5(6) 7_575 . . . ?
C11 N6 C10 C9 -82.4(7) . . . . ?
C11 N6 C11 C12 53.3(4) 7_575 . . . ?
C12 N7 C12 C11 58.9(5) 7_575 . . . ?
C12 N7 C13 C14 81.2(6) . . . . ?
C12 N7 C13 C14 -162.7(4) 7_575 . . . ?
C13 N7 C12 C11 170.6(3) . . . . ?

_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 -0.763 0.250 0.750 726.1 257.9 '6 MeOH,14 H2O'
2 -0.088 0.750 0.250 726.1 256.7 '6 MeOH,14 H2O'
3 0.125 0.750 0.747 11.5 0.0 ?
4 0.375 0.250 0.247 11.5 0.0 ?
5 0.625 0.750 0.753 11.5 0.0 ?
6 0.875 0.250 0.253 11.5 0.0 ?

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

_vrf_PLAT240_rwg2021_Z1-RL       
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PROBLEM: D-H Bond Acceptor Without Acceptor O2-H2  Please Check

RESPONSE: This may be involved in a Hydrogen bond with the disordered
          solvent
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_vrf_PLAT973_rwg2021_Z1-RL       
;
PROBLEM: Check Calcd Positive Resid. Density on Z4 1.88 eA-3

RESPONSE: This is due to the disorder of the crystal.
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