# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ia217_sq
_database_code_depnum_ccdc_archive 'CCDC 2245306'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-06-06 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         'C26 H28 Cl2 Co N4'
_chemical_formula_sum            'C26 H28 Cl2 Co N4'
_chemical_formula_weight         526.35

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.0985(6)
_cell_length_b                   17.0985(6)
_cell_length_c                   42.1074(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12310.5(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            72148
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         0.967
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7698
_reflns_number_gt                5595
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;Carbon-bound H atoms were placed in calculated positions and were included in
the refinement in the riding model approximation, with Uiso(H) set to
1.2 Ueq(C).

Refined as a 2-component twin.

The exact nature of the included solvent could not be determined, therefore the
solvent electron density was removed with Platon's squeeze routine.

A number of reflections with large differences between their observed and
calculated intensities were omitted. This is due to obstruction by the beam
stop.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+71.6951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7698
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2397
_refine_ls_wR_factor_gt          0.2139
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Co1 Co 0.500000 0.750000 0.53050(2) 0.02002(18) Uani 1 2 d S T P . .
Co2 Co 0.000000 0.750000 0.58957(2) 0.0412(3) Uani 1 2 d S T P . .
Cl1 Cl 0.39942(9) 0.64878(8) 0.53013(3) 0.0280(2) Uani 1 1 d . . . . .
Cl2 Cl 0.10006(9) 0.85355(12) 0.58938(4) 0.0522(4) Uani 1 1 d . . . . .
N11 N 0.5630(3) 0.6833(2) 0.49482(9) 0.0248(8) Uani 1 1 d . . . . .
N12 N 0.5631(2) 0.3155(2) 0.31638(8) 0.0211(8) Uani 1 1 d . . . . .
N21 N 0.0652(3) 0.6870(4) 0.55362(11) 0.0485(13) Uani 1 1 d . . . . .
N22 N 0.4343(3) 0.6868(3) 0.37522(10) 0.0397(11) Uani 1 1 d . . . . .
C11 C 0.6971(4) 0.5505(4) 0.42728(12) 0.0347(12) Uani 1 1 d . . . . .
H11A H 0.733996 0.516327 0.438953 0.042 Uiso 1 1 calc R U . . .
H11B H 0.728342 0.586587 0.413972 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6462(2) 0.5002(4) 0.40585(12) 0.0267(8) Uani 1 1 d . . . . .
H12A H 0.612696 0.534286 0.392576 0.032 Uiso 1 1 calc R U . . .
H12B H 0.611598 0.466999 0.419053 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6964(3) 0.4480(4) 0.38431(11) 0.0326(11) Uani 1 1 d . . . . .
H13A H 0.733743 0.481241 0.372477 0.039 Uiso 1 1 calc R U . . .
H13B H 0.727150 0.411714 0.397736 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2024(4) 0.5506(5) 0.48752(14) 0.0517(16) Uani 1 1 d . . . . .
H21A H 0.167512 0.516799 0.474705 0.062 Uiso 1 1 calc R U . . .
H21B H 0.238372 0.516275 0.499557 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2502(4) 0.6033(4) 0.46519(13) 0.0435(14) Uani 1 1 d . . . . .
H22A H 0.214545 0.634260 0.451614 0.052 Uiso 1 1 calc R U . . .
H22B H 0.282351 0.640041 0.477839 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3028(5) 0.5532(4) 0.44461(14) 0.0495(15) Uani 1 1 d . . . . .
H23A H 0.339523 0.524009 0.458403 0.059 Uiso 1 1 calc R U . . .
H23B H 0.270348 0.514434 0.433124 0.059 Uiso 1 1 calc R U . . .
C111 C 0.6506(3) 0.5974(3) 0.45076(10) 0.0274(10) Uani 1 1 d . . . . .
C112 C 0.6108(3) 0.5621(3) 0.47542(11) 0.0278(11) Uani 1 1 d . . . . .
H112 H 0.612718 0.506918 0.477751 0.033 Uiso 1 1 calc R U . . .
C113 C 0.5683(3) 0.6060(3) 0.49665(11) 0.0270(10) Uani 1 1 d . . . . .
H113 H 0.541648 0.579923 0.513354 0.032 Uiso 1 1 calc R U . . .
C114 C 0.6010(4) 0.7189(3) 0.47086(11) 0.0287(11) Uani 1 1 d . . . . .
H114 H 0.597674 0.774187 0.469151 0.034 Uiso 1 1 calc R U . . .
C115 C 0.6448(4) 0.6785(3) 0.44859(12) 0.0340(13) Uani 1 1 d . . . . .
H115 H 0.670668 0.705804 0.431985 0.041 Uiso 1 1 calc R U . . .
C121 C 0.6493(3) 0.4011(3) 0.36100(10) 0.0257(10) Uani 1 1 d . . . . .
C122 C 0.6447(3) 0.3211(3) 0.36219(11) 0.0268(10) Uani 1 1 d . . . . .
H122 H 0.671094 0.292953 0.378422 0.032 Uiso 1 1 calc R U . . .
C123 C 0.6012(3) 0.2816(3) 0.33960(12) 0.0281(11) Uani 1 1 d . . . . .
H123 H 0.598879 0.226167 0.340996 0.034 Uiso 1 1 calc R U . . .
C124 C 0.5670(3) 0.3940(3) 0.31503(12) 0.0274(11) Uani 1 1 d . . . . .
H124 H 0.539832 0.419811 0.298387 0.033 Uiso 1 1 calc R U . . .
C125 C 0.6082(3) 0.4392(3) 0.33641(12) 0.0302(11) Uani 1 1 d . . . . .
H125 H 0.608911 0.494530 0.334614 0.036 Uiso 1 1 calc R U . . .
C211 C 0.1535(4) 0.5979(4) 0.51067(14) 0.0482(15) Uani 1 1 d . . . . .
C212 C 0.0736(4) 0.6051(5) 0.50797(16) 0.061(2) Uani 1 1 d . . . . .
H212 H 0.046720 0.580341 0.490973 0.073 Uiso 1 1 calc R U . . .
C213 C 0.0325(4) 0.6486(6) 0.53009(14) 0.059(2) Uani 1 1 d . . . . .
H213 H -0.022805 0.650844 0.528142 0.071 Uiso 1 1 calc R U . . .
C214 C 0.1448(4) 0.6823(5) 0.55580(15) 0.0515(17) Uani 1 1 d . . . . .
H214 H 0.170301 0.710448 0.572264 0.062 Uiso 1 1 calc R U . . .
C215 C 0.1895(4) 0.6389(5) 0.53541(16) 0.0556(19) Uani 1 1 d . . . . .
H215 H 0.244644 0.636611 0.538043 0.067 Uiso 1 1 calc R U . . .
C221 C 0.3492(4) 0.6002(3) 0.42075(12) 0.0371(12) Uani 1 1 d . . . . .
C222 C 0.3134(4) 0.6411(4) 0.39588(13) 0.0412(13) Uani 1 1 d . . . . .
H222 H 0.258047 0.640307 0.394134 0.049 Uiso 1 1 calc R U . . .
C223 C 0.3551(4) 0.6811(4) 0.37453(13) 0.0436(15) Uani 1 1 d . . . . .
H223 H 0.327766 0.706937 0.357932 0.052 Uiso 1 1 calc R U . . .
C224 C 0.4705(4) 0.6484(4) 0.39937(12) 0.0399(13) Uani 1 1 d . . . . .
H224 H 0.525910 0.650862 0.400814 0.048 Uiso 1 1 calc R U . . .
C225 C 0.4300(4) 0.6061(4) 0.42184(14) 0.0458(15) Uani 1 1 d . . . . .
H225 H 0.457923 0.580528 0.438347 0.055 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
Co1 N12 2.168(4) 8_454 ?
Co1 N12 2.168(4) 3 ?
Co1 N11 2.172(4) . ?
Co1 N11 2.172(4) 6_564 ?
Co1 Cl1 2.4399(9) . ?
Co1 Cl1 2.4400(9) 6_564 ?
Co2 N22 2.163(5) 8_354 ?
Co2 N22 2.163(5) 3 ?
Co2 N21 2.167(5) 6_464 ?
Co2 N21 2.167(5) . ?
Co2 Cl2 2.4621(18) . ?
Co2 Cl2 2.4622(18) 6_464 ?
N11 C113 1.326(6) . ?
N11 C114 1.346(6) . ?
N12 C123 1.311(6) . ?
N12 C124 1.344(6) . ?
N21 C213 1.314(9) . ?
N21 C214 1.366(8) . ?
N22 C223 1.359(9) . ?
N22 C224 1.360(7) . ?
C11 C111 1.501(7) . ?
C11 C12 1.521(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C121 1.502(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 C211 1.518(8) . ?
C21 C22 1.538(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C221 1.512(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C111 C112 1.380(7) . ?
C111 C115 1.393(7) . ?
C112 C113 1.374(7) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.385(7) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C121 C122 1.371(7) . ?
C121 C125 1.410(8) . ?
C122 C123 1.383(7) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 C125 1.380(7) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C211 C212 1.377(9) . ?
C211 C215 1.399(10) . ?
C212 C213 1.383(10) . ?
C212 H212 0.9500 . ?
C213 H213 0.9500 . ?
C214 C215 1.368(10) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C221 C225 1.387(9) . ?
C221 C222 1.399(8) . ?
C222 C223 1.335(9) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C224 C225 1.378(9) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?

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
N12 Co1 N12 91.63(19) 8_454 3 ?
N12 Co1 N11 87.97(12) 8_454 . ?
N12 Co1 N11 177.98(13) 3 . ?
N12 Co1 N11 177.98(13) 8_454 6_564 ?
N12 Co1 N11 87.97(12) 3 6_564 ?
N11 Co1 N11 92.5(2) . 6_564 ?
N12 Co1 Cl1 90.91(12) 8_454 . ?
N12 Co1 Cl1 89.59(12) 3 . ?
N11 Co1 Cl1 88.43(13) . . ?
N11 Co1 Cl1 91.07(13) 6_564 . ?
N12 Co1 Cl1 89.59(12) 8_454 6_564 ?
N12 Co1 Cl1 90.91(12) 3 6_564 ?
N11 Co1 Cl1 91.07(13) . 6_564 ?
N11 Co1 Cl1 88.43(13) 6_564 6_564 ?
Cl1 Co1 Cl1 179.28(8) . 6_564 ?
N22 Co2 N22 92.1(3) 8_354 3 ?
N22 Co2 N21 88.28(18) 8_354 6_464 ?
N22 Co2 N21 178.4(2) 3 6_464 ?
N22 Co2 N21 178.4(2) 8_354 . ?
N22 Co2 N21 88.28(18) 3 . ?
N21 Co2 N21 91.3(3) 6_464 . ?
N22 Co2 Cl2 88.62(16) 8_354 . ?
N22 Co2 Cl2 91.65(16) 3 . ?
N21 Co2 Cl2 89.89(17) 6_464 . ?
N21 Co2 Cl2 89.85(17) . . ?
N22 Co2 Cl2 91.65(16) 8_354 6_464 ?
N22 Co2 Cl2 88.62(16) 3 6_464 ?
N21 Co2 Cl2 89.85(17) 6_464 6_464 ?
N21 Co2 Cl2 89.89(17) . 6_464 ?
Cl2 Co2 Cl2 179.62(9) . 6_464 ?
C113 N11 C114 117.4(4) . . ?
C113 N11 Co1 121.1(3) . . ?
C114 N11 Co1 121.4(3) . . ?
C123 N12 C124 116.6(4) . . ?
C123 N12 Co1 122.6(3) . 7_544 ?
C124 N12 Co1 120.7(3) . 7_544 ?
C213 N21 C214 116.4(6) . . ?
C213 N21 Co2 123.8(4) . . ?
C214 N21 Co2 119.7(4) . . ?
C223 N22 C224 115.8(5) . . ?
C223 N22 Co2 122.6(4) . 7_554 ?
C224 N22 Co2 121.6(4) . 7_554 ?
C111 C11 C12 112.9(5) . . ?
C111 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C111 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.0(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C121 C13 C12 113.4(5) . . ?
C121 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C121 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C211 C21 C22 111.9(6) . . ?
C211 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C211 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 109.5(5) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C221 C23 C22 113.0(5) . . ?
C221 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C221 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C112 C111 C115 116.7(5) . . ?
C112 C111 C11 121.6(5) . . ?
C115 C111 C11 121.7(5) . . ?
C113 C112 C111 120.8(5) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
N11 C113 C112 122.9(5) . . ?
N11 C113 H113 118.6 . . ?
C112 C113 H113 118.6 . . ?
N11 C114 C115 122.9(5) . . ?
N11 C114 H114 118.6 . . ?
C115 C114 H114 118.6 . . ?
C114 C115 C111 119.4(5) . . ?
C114 C115 H115 120.3 . . ?
C111 C115 H115 120.3 . . ?
C122 C121 C125 117.3(4) . . ?
C122 C121 C13 122.7(5) . . ?
C125 C121 C13 120.0(5) . . ?
C121 C122 C123 119.5(5) . . ?
C121 C122 H122 120.2 . . ?
C123 C122 H122 120.2 . . ?
N12 C123 C122 124.3(5) . . ?
N12 C123 H123 117.8 . . ?
C122 C123 H123 117.8 . . ?
N12 C124 C125 123.8(5) . . ?
N12 C124 H124 118.1 . . ?
C125 C124 H124 118.1 . . ?
C124 C125 C121 118.3(5) . . ?
C124 C125 H125 120.8 . . ?
C121 C125 H125 120.8 . . ?
C212 C211 C215 117.0(6) . . ?
C212 C211 C21 122.8(7) . . ?
C215 C211 C21 120.2(6) . . ?
C211 C212 C213 119.8(6) . . ?
C211 C212 H212 120.1 . . ?
C213 C212 H212 120.1 . . ?
N21 C213 C212 124.1(6) . . ?
N21 C213 H213 118.0 . . ?
C212 C213 H213 118.0 . . ?
N21 C214 C215 123.1(6) . . ?
N21 C214 H214 118.4 . . ?
C215 C214 H214 118.4 . . ?
C214 C215 C211 119.5(6) . . ?
C214 C215 H215 120.2 . . ?
C211 C215 H215 120.2 . . ?
C225 C221 C222 115.1(5) . . ?
C225 C221 C23 122.6(6) . . ?
C222 C221 C23 122.3(6) . . ?
C223 C222 C221 121.8(6) . . ?
C223 C222 H222 119.1 . . ?
C221 C222 H222 119.1 . . ?
C222 C223 N22 123.7(6) . . ?
C222 C223 H223 118.2 . . ?
N22 C223 H223 118.2 . . ?
N22 C224 C225 122.6(6) . . ?
N22 C224 H224 118.7 . . ?
C225 C224 H224 118.7 . . ?
C224 C225 C221 121.1(6) . . ?
C224 C225 H225 119.4 . . ?
C221 C225 H225 119.4 . . ?

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
C111 C11 C12 C13 -175.0(4) . . . . ?
C11 C12 C13 C121 -175.9(4) . . . . ?
C211 C21 C22 C23 175.2(6) . . . . ?
C21 C22 C23 C221 177.2(6) . . . . ?
C12 C11 C111 C112 68.5(7) . . . . ?
C12 C11 C111 C115 -110.8(7) . . . . ?
C115 C111 C112 C113 -0.5(8) . . . . ?
C11 C111 C112 C113 -179.8(5) . . . . ?
C114 N11 C113 C112 0.3(8) . . . . ?
Co1 N11 C113 C112 -176.8(4) . . . . ?
C111 C112 C113 N11 0.1(9) . . . . ?
C113 N11 C114 C115 -0.2(9) . . . . ?
Co1 N11 C114 C115 176.8(4) . . . . ?
N11 C114 C115 C111 -0.2(9) . . . . ?
C112 C111 C115 C114 0.5(9) . . . . ?
C11 C111 C115 C114 179.9(5) . . . . ?
C12 C13 C121 C122 -113.8(6) . . . . ?
C12 C13 C121 C125 66.9(6) . . . . ?
C125 C121 C122 C123 0.4(8) . . . . ?
C13 C121 C122 C123 -178.9(5) . . . . ?
C124 N12 C123 C122 -0.3(8) . . . . ?
Co1 N12 C123 C122 177.3(4) 7_544 . . . ?
C121 C122 C123 N12 0.1(9) . . . . ?
C123 N12 C124 C125 -0.1(8) . . . . ?
Co1 N12 C124 C125 -177.7(4) 7_544 . . . ?
N12 C124 C125 C121 0.6(8) . . . . ?
C122 C121 C125 C124 -0.7(8) . . . . ?
C13 C121 C125 C124 178.6(5) . . . . ?
C22 C21 C211 C212 106.6(9) . . . . ?
C22 C21 C211 C215 -71.0(9) . . . . ?
C215 C211 C212 C213 -2.9(12) . . . . ?
C21 C211 C212 C213 179.4(7) . . . . ?
C214 N21 C213 C212 -0.3(13) . . . . ?
Co2 N21 C213 C212 -176.7(7) . . . . ?
C211 C212 C213 N21 2.5(14) . . . . ?
C213 N21 C214 C215 -1.5(12) . . . . ?
Co2 N21 C214 C215 175.0(6) . . . . ?
N21 C214 C215 C211 1.0(12) . . . . ?
C212 C211 C215 C214 1.2(12) . . . . ?
C21 C211 C215 C214 179.0(7) . . . . ?
C22 C23 C221 C225 114.5(7) . . . . ?
C22 C23 C221 C222 -65.6(8) . . . . ?
C225 C221 C222 C223 1.4(9) . . . . ?
C23 C221 C222 C223 -178.5(6) . . . . ?
C221 C222 C223 N22 -1.1(10) . . . . ?
C224 N22 C223 C222 0.3(9) . . . . ?
Co2 N22 C223 C222 178.5(5) 7_554 . . . ?
C223 N22 C224 C225 0.0(9) . . . . ?
Co2 N22 C224 C225 -178.2(4) 7_554 . . . ?
N22 C224 C225 C221 0.4(10) . . . . ?
C222 C221 C225 C224 -1.1(9) . . . . ?
C23 C221 C225 C224 178.9(6) . . . . ?

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
C112 H112 Cl1 0.95 2.69 3.618(5) 166 9_666 yes
C113 H113 Cl1 0.95 2.79 3.296(5) 114 . yes
C124 H124 Cl1 0.95 2.79 3.314(5) 115 4_454 yes
C125 H125 Cl2 0.95 2.67 3.607(6) 171 4_454 yes
C214 H214 Cl2 0.95 2.82 3.341(8) 116 . yes
C215 H215 Cl1 0.95 2.68 3.600(7) 165 . yes
C223 H223 Cl2 0.95 2.82 3.323(6) 114 7_554 yes

_refine_diff_density_max         0.623
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_ia192
_database_code_depnum_ccdc_archive 'CCDC 2245307'
loop_
_audit_author_name
_audit_author_address
'Eric Hosten'
;Nelson Mandela University
South Africa
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-06-06 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(C21 H18 N2 O4 Zn), 3(H2 O)'
_chemical_formula_sum            'C42 H42 N4 O11 Zn2'
_chemical_formula_weight         909.53

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   21.0837(9)
_cell_length_b                   11.4677(5)
_cell_length_c                   19.6425(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.297(2)
_cell_angle_gamma                90
_cell_volume                     4141.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.268
_exptl_absorpt_coefficient_mu    1.223
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            38947
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5175
_reflns_number_gt                4595
_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       'Bruker Instrument Service v2011.4.0.0'
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (Hübschle, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'

_refine_special_details          
;
Carbon-bound H atoms were placed in calculated positions and were included in
the refinement in the riding model approximation, with Uiso(H) set to
1.2 Ueq(C).

The H atoms of the water molecules were located on a difference map and refined
with the O---H bond lengths and the H---O---H bond angles restrained to 0.84 Å
and 109 ° respectively.

The atoms of the disordered pyridine rings were fitted to a regular hexagon with
a bond distance of 1.39 Å (AFIX 66 in the SHELX program suite (Sheldrick,
2015)).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+9.8297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5175
_refine_ls_number_parameters     331
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63119(2) 0.62847(2) 0.19342(2) 0.02706(8) Uani 1 1 d . . . . .
O4 O 0.76928(14) 0.9030(2) 0.12933(16) 0.0634(6) Uani 1 1 d D . . . .
O5 O 0.500000 0.8862(3) 0.250000 0.125(2) Uani 1 2 d DS T P . .
O11 O 0.70561(9) 0.64442(15) 0.30576(9) 0.0351(4) Uani 1 1 d . . . . .
O12 O 0.60367(9) 0.70511(17) 0.29842(10) 0.0430(4) Uani 1 1 d . . . . .
O21 O 0.55755(9) 0.72896(14) 0.11192(9) 0.0345(3) Uani 1 1 d . . . . .
O22 O 0.65319(9) 0.84428(15) 0.15926(10) 0.0406(4) Uani 1 1 d . . . . .
N31 N 0.70008(10) 0.57345(17) 0.15306(11) 0.0318(4) Uani 1 1 d . . . . .
C11 C 0.71189(11) 0.71959(17) 0.42149(12) 0.0270(4) Uani 1 1 d . . . . .
C12 C 0.67565(12) 0.7290(2) 0.46428(13) 0.0316(4) Uani 1 1 d . . . . .
H12 H 0.624823 0.714693 0.439977 0.038 Uiso 1 1 calc R U . . .
C13 C 0.71394(12) 0.7595(2) 0.54265(13) 0.0311(4) Uani 1 1 d . . . . .
H13 H 0.689150 0.765972 0.571897 0.037 Uiso 1 1 calc R U . . .
C14 C 0.66982(12) 0.68854(18) 0.33639(12) 0.0304(4) Uani 1 1 d . . . . .
C21 C 0.54187(11) 0.91621(17) 0.05501(11) 0.0236(4) Uani 1 1 d . . . . .
C22 C 0.57138(11) 1.02433(18) 0.05466(12) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.620425 1.041101 0.092070 0.034 Uiso 1 1 calc R U . . .
C23 C 0.52977(11) 1.10761(17) 0.00016(12) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.550257 1.181512 0.000433 0.032 Uiso 1 1 calc R U . . .
C24 C 0.58830(12) 0.82516(18) 0.11352(12) 0.0276(4) Uani 1 1 d . . . . .
C311 C 0.80265(14) 0.53275(19) 0.10426(15) 0.0357(5) Uani 1 1 d . . . . .
C312 C 0.81742(14) 0.5071(2) 0.17960(16) 0.0395(5) Uani 1 1 d . . . . .
H312 H 0.863041 0.474435 0.215916 0.047 Uiso 1 1 calc R U . . .
C313 C 0.76575(13) 0.5290(2) 0.20169(14) 0.0379(5) Uani 1 1 d . . . . .
H313 H 0.777229 0.511699 0.253788 0.045 Uiso 1 1 calc R U . . .
C314 C 0.68481(14) 0.5950(2) 0.07940(14) 0.0387(5) Uani 1 1 d . . . . .
H314 H 0.638054 0.624538 0.043604 0.046 Uiso 1 1 calc R U . . .
C315 C 0.73401(15) 0.5762(2) 0.05342(14) 0.0404(5) Uani 1 1 d . . . . .
H315 H 0.720944 0.593045 0.000803 0.048 Uiso 1 1 calc R U . . .
H4A H 0.7365(15) 0.875(3) 0.137(2) 0.069(12) Uiso 1 1 d D . . . .
H4B H 0.773(2) 0.9728(13) 0.144(2) 0.079(13) Uiso 1 1 d D . . . .
H5 H 0.5335(14) 0.8430(15) 0.254(3) 0.13(2) Uiso 1 1 d D . . . .
C31 C 0.8521(6) 0.5288(8) 0.0724(9) 0.037(2) Uani 0.508(6) 1 d D . P A 1
H31A H 0.824523 0.503440 0.017222 0.044 Uiso 0.508(6) 1 calc R U P A 1
H31B H 0.889862 0.469267 0.101274 0.044 Uiso 0.508(6) 1 calc R U P A 1
C32 C 0.8898(3) 0.6444(4) 0.0759(3) 0.0341(12) Uani 0.508(6) 1 d D . P A 1
H32A H 0.925276 0.632225 0.057306 0.041 Uiso 0.508(6) 1 calc R U P A 1
H32B H 0.853117 0.701433 0.040647 0.041 Uiso 0.508(6) 1 calc R U P A 1
C33 C 0.9287(4) 0.6934(5) 0.1579(3) 0.0519(17) Uani 0.508(6) 1 d D . P A 1
H33A H 0.958465 0.631068 0.194512 0.062 Uiso 0.508(6) 1 calc R U P A 1
H33B H 0.892214 0.718762 0.172669 0.062 Uiso 0.508(6) 1 calc R U P A 1
C321 C 0.9783(3) 0.7974(3) 0.1661(3) 0.0422(13) Uani 0.508(6) 1 d DG . P A 1
C322 C 1.0485(3) 0.7744(4) 0.1804(4) 0.054(2) Uani 0.508(6) 1 d DG . P A 1
H322 H 1.065272 0.696200 0.186289 0.065 Uiso 0.508(6) 1 calc R U P A 1
C323 C 1.0941(2) 0.8658(5) 0.1860(5) 0.058(3) Uani 0.508(6) 1 d DG . P A 1
H323 H 1.142107 0.850038 0.195792 0.070 Uiso 0.508(6) 1 calc R U P A 1
N32 N 1.0696(3) 0.9802(5) 0.1774(5) 0.0256(8) Uani 0.508(6) 1 d DG . P A 1
C324 C 0.9994(3) 1.0032(3) 0.1631(3) 0.0195(10) Uani 0.508(6) 1 d DG . P A 1
H324 H 0.982629 1.081409 0.157221 0.023 Uiso 0.508(6) 1 calc R U P A 1
C325 C 0.9538(2) 0.9118(4) 0.1575(3) 0.0349(15) Uani 0.508(6) 1 d DG . P A 1
H325 H 0.905791 0.927573 0.147718 0.042 Uiso 0.508(6) 1 calc R U P A 1
C34 C 0.8665(6) 0.5073(8) 0.0869(8) 0.033(2) Uani 0.492(6) 1 d D . P A 2
H34A H 0.887017 0.429251 0.107374 0.039 Uiso 0.492(6) 1 calc R U P A 2
H34B H 0.847388 0.506731 0.029772 0.039 Uiso 0.492(6) 1 calc R U P A 2
C35 C 0.9270(3) 0.5992(4) 0.1244(3) 0.0333(12) Uani 0.492(6) 1 d D . P A 2
H35A H 0.948484 0.595290 0.181881 0.040 Uiso 0.492(6) 1 calc R U P A 2
H35B H 0.965843 0.580428 0.111686 0.040 Uiso 0.492(6) 1 calc R U P A 2
C36 C 0.9006(3) 0.7217(4) 0.0977(3) 0.0362(13) Uani 0.492(6) 1 d D . P A 2
H36A H 0.864387 0.742002 0.114027 0.043 Uiso 0.492(6) 1 calc R U P A 2
H36B H 0.875430 0.723451 0.039910 0.043 Uiso 0.492(6) 1 calc R U P A 2
C331 C 0.9602(2) 0.8151(3) 0.1288(3) 0.0287(10) Uani 0.492(6) 1 d DG . P A 2
C332 C 1.0320(2) 0.7926(4) 0.1489(3) 0.0370(15) Uani 0.492(6) 1 d DG . P A 2
H332 H 1.046748 0.715396 0.145802 0.044 Uiso 0.492(6) 1 calc R U P A 2
C333 C 1.0823(2) 0.8830(5) 0.1737(4) 0.0269(12) Uani 0.492(6) 1 d DG . P A 2
H333 H 1.131458 0.867601 0.187499 0.032 Uiso 0.492(6) 1 calc R U P A 2
N33 N 1.0608(3) 0.9959(4) 0.1783(5) 0.0256(8) Uani 0.492(6) 1 d DG . P A 2
C334 C 0.9889(3) 1.0185(3) 0.1581(5) 0.052(3) Uani 0.492(6) 1 d DG . P A 2
H334 H 0.974199 1.095647 0.161290 0.062 Uiso 0.492(6) 1 calc R U P A 2
C335 C 0.9386(2) 0.9280(4) 0.1334(3) 0.0317(14) Uani 0.492(6) 1 d DG . P A 2
H335 H 0.889488 0.943443 0.119593 0.038 Uiso 0.492(6) 1 calc R U P A 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 O21 1.9669(15) . ?
Zn1 O11 1.9941(16) . ?
Zn1 N33 2.042(16) 3_445 ?
Zn1 N31 2.0646(19) . ?
Zn1 N32 2.068(17) 3_445 ?
O4 H4A 0.834(10) . ?
O4 H4B 0.840(10) . ?
O5 H5 0.835(7) . ?
O5 H5 0.835(7) 2_655 ?
O11 C14 1.278(3) . ?
O12 C14 1.233(3) . ?
O21 C24 1.272(3) . ?
O22 C24 1.235(3) . ?
N31 C313 1.340(3) . ?
N31 C314 1.343(3) . ?
C11 C13 1.386(3) 7_666 ?
C11 C12 1.390(3) . ?
C11 C14 1.502(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C21 C23 1.389(3) 5_675 ?
C21 C22 1.389(3) . ?
C21 C24 1.506(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C311 C312 1.387(4) . ?
C311 C315 1.388(4) . ?
C311 C31 1.456(16) . ?
C311 C34 1.569(13) . ?
C312 C313 1.379(3) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
C314 C315 1.379(4) . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?
C31 C32 1.529(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.513(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C321 1.542(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C321 C322 1.3900 . ?
C321 C325 1.3900 . ?
C322 C323 1.3900 . ?
C322 H322 0.9500 . ?
C323 N32 1.3900 . ?
C323 H323 0.9500 . ?
N32 C324 1.3900 . ?
C324 C325 1.3900 . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C34 C35 1.536(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.508(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C331 1.532(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C331 C332 1.3900 . ?
C331 C335 1.3900 . ?
C332 C333 1.3900 . ?
C332 H332 0.9500 . ?
C333 N33 1.3900 . ?
C333 H333 0.9500 . ?
N33 C334 1.3900 . ?
C334 C335 1.3900 . ?
C334 H334 0.9500 . ?
C335 H335 0.9500 . ?

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
O21 Zn1 O11 136.65(7) . . ?
O21 Zn1 N33 95.1(9) . 3_445 ?
O11 Zn1 N33 110.6(11) . 3_445 ?
O21 Zn1 N31 106.86(7) . . ?
O11 Zn1 N31 97.61(7) . . ?
N33 Zn1 N31 108.3(9) 3_445 . ?
O21 Zn1 N32 99.9(10) . 3_445 ?
O11 Zn1 N32 109.8(11) . 3_445 ?
N31 Zn1 N32 101.4(8) . 3_445 ?
H4A O4 H4B 105(2) . . ?
H5 O5 H5 107(3) . 2_655 ?
C14 O11 Zn1 103.37(14) . . ?
C24 O21 Zn1 107.35(14) . . ?
C313 N31 C314 117.2(2) . . ?
C313 N31 Zn1 121.22(15) . . ?
C314 N31 Zn1 120.99(17) . . ?
C13 C11 C12 119.79(19) 7_666 . ?
C13 C11 C14 120.77(19) 7_666 . ?
C12 C11 C14 119.4(2) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C13 C12 120.4(2) 7_666 . ?
C11 C13 H13 119.8 7_666 . ?
C12 C13 H13 119.8 . . ?
O12 C14 O11 122.0(2) . . ?
O12 C14 C11 120.9(2) . . ?
O11 C14 C11 117.04(19) . . ?
C23 C21 C22 119.38(18) 5_675 . ?
C23 C21 C24 120.78(18) 5_675 . ?
C22 C21 C24 119.82(18) . . ?
C23 C22 C21 120.32(19) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C21 120.30(19) . 5_675 ?
C22 C23 H23 119.9 . . ?
C21 C23 H23 119.9 5_675 . ?
O22 C24 O21 122.81(19) . . ?
O22 C24 C21 120.48(19) . . ?
O21 C24 C21 116.70(19) . . ?
C312 C311 C315 117.1(2) . . ?
C312 C311 C31 128.2(5) . . ?
C315 C311 C31 114.6(5) . . ?
C312 C311 C34 115.1(5) . . ?
C315 C311 C34 127.9(5) . . ?
C313 C312 C311 119.9(2) . . ?
C313 C312 H312 120.1 . . ?
C311 C312 H312 120.1 . . ?
N31 C313 C312 123.0(2) . . ?
N31 C313 H313 118.5 . . ?
C312 C313 H313 118.5 . . ?
N31 C314 C315 122.9(2) . . ?
N31 C314 H314 118.5 . . ?
C315 C314 H314 118.5 . . ?
C314 C315 C311 119.9(2) . . ?
C314 C315 H315 120.1 . . ?
C311 C315 H315 120.1 . . ?
C311 C31 C32 114.8(8) . . ?
C311 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C311 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 111.6(7) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C321 112.7(4) . . ?
C32 C33 H33A 109.1 . . ?
C321 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C321 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C322 C321 C325 120.0 . . ?
C322 C321 C33 118.3(4) . . ?
C325 C321 C33 121.6(4) . . ?
C321 C322 C323 120.0 . . ?
C321 C322 H322 120.0 . . ?
C323 C322 H322 120.0 . . ?
N32 C323 C322 120.0 . . ?
N32 C323 H323 120.0 . . ?
C322 C323 H323 120.0 . . ?
C323 N32 C324 120.0 . . ?
C323 N32 Zn1 126.1(3) . 3 ?
C324 N32 Zn1 113.7(3) . 3 ?
C325 C324 N32 120.0 . . ?
C325 C324 H324 120.0 . . ?
N32 C324 H324 120.0 . . ?
C324 C325 C321 120.0 . . ?
C324 C325 H325 120.0 . . ?
C321 C325 H325 120.0 . . ?
C35 C34 C311 111.6(8) . . ?
C35 C34 H34A 109.3 . . ?
C311 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C311 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 113.2(6) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C331 114.9(4) . . ?
C35 C36 H36A 108.5 . . ?
C331 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
C331 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C332 C331 C335 120.0 . . ?
C332 C331 C36 123.4(3) . . ?
C335 C331 C36 116.6(3) . . ?
C331 C332 C333 120.0 . . ?
C331 C332 H332 120.0 . . ?
C333 C332 H332 120.0 . . ?
C332 C333 N33 120.0 . . ?
C332 C333 H333 120.0 . . ?
N33 C333 H333 120.0 . . ?
C334 N33 C333 120.0 . . ?
N33 C334 C335 120.0 . . ?
N33 C334 H334 120.0 . . ?
C335 C334 H334 120.0 . . ?
C334 C335 C331 120.0 . . ?
C334 C335 H335 120.0 . . ?
C331 C335 H335 120.0 . . ?

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
C13 C11 C12 C13 0.1(4) 7_666 . . . ?
C14 C11 C12 C13 -179.0(2) . . . . ?
C11 C12 C13 C11 0.0(4) . . . 7_666 ?
Zn1 O11 C14 O12 4.1(3) . . . . ?
Zn1 O11 C14 C11 -176.02(15) . . . . ?
C13 C11 C14 O12 -157.1(2) 7_666 . . . ?
C12 C11 C14 O12 22.0(3) . . . . ?
C13 C11 C14 O11 23.0(3) 7_666 . . . ?
C12 C11 C14 O11 -157.9(2) . . . . ?
C23 C21 C22 C23 0.3(3) 5_675 . . . ?
C24 C21 C22 C23 178.59(19) . . . . ?
C21 C22 C23 C21 -0.3(3) . . . 5_675 ?
Zn1 O21 C24 O22 0.8(3) . . . . ?
Zn1 O21 C24 C21 179.52(14) . . . . ?
C23 C21 C24 O22 175.5(2) 5_675 . . . ?
C22 C21 C24 O22 -2.8(3) . . . . ?
C23 C21 C24 O21 -3.3(3) 5_675 . . . ?
C22 C21 C24 O21 178.44(19) . . . . ?
C315 C311 C312 C313 -2.3(4) . . . . ?
C31 C311 C312 C313 172.3(5) . . . . ?
C34 C311 C312 C313 178.3(4) . . . . ?
C314 N31 C313 C312 1.2(4) . . . . ?
Zn1 N31 C313 C312 -170.3(2) . . . . ?
C311 C312 C313 N31 0.9(4) . . . . ?
C313 N31 C314 C315 -1.7(4) . . . . ?
Zn1 N31 C314 C315 169.7(2) . . . . ?
N31 C314 C315 C311 0.3(4) . . . . ?
C312 C311 C315 C314 1.8(3) . . . . ?
C31 C311 C315 C314 -173.6(4) . . . . ?
C34 C311 C315 C314 -178.9(5) . . . . ?
C312 C311 C31 C32 -92.9(8) . . . . ?
C315 C311 C31 C32 81.8(9) . . . . ?
C311 C31 C32 C33 54.2(10) . . . . ?
C31 C32 C33 C321 169.7(7) . . . . ?
C32 C33 C321 C322 -85.1(6) . . . . ?
C32 C33 C321 C325 93.1(5) . . . . ?
C325 C321 C322 C323 0.0 . . . . ?
C33 C321 C322 C323 178.2(5) . . . . ?
C321 C322 C323 N32 0.0 . . . . ?
C322 C323 N32 C324 0.0 . . . . ?
C322 C323 N32 Zn1 174.1(6) . . . 3 ?
C323 N32 C324 C325 0.0 . . . . ?
Zn1 N32 C324 C325 -174.8(5) 3 . . . ?
N32 C324 C325 C321 0.0 . . . . ?
C322 C321 C325 C324 0.0 . . . . ?
C33 C321 C325 C324 -178.2(5) . . . . ?
C312 C311 C34 C35 -74.7(8) . . . . ?
C315 C311 C34 C35 105.9(8) . . . . ?
C311 C34 C35 C36 -58.1(10) . . . . ?
C34 C35 C36 C331 -175.5(7) . . . . ?
C35 C36 C331 C332 27.8(6) . . . . ?
C35 C36 C331 C335 -154.8(4) . . . . ?
C335 C331 C332 C333 0.0 . . . . ?
C36 C331 C332 C333 177.3(5) . . . . ?
C331 C332 C333 N33 0.0 . . . . ?
C332 C333 N33 C334 0.0 . . . . ?
C332 C333 N33 Zn1 -167.8(5) . . . 3 ?
C333 N33 C334 C335 0.0 . . . . ?
Zn1 N33 C334 C335 167.4(6) 3 . . . ?
N33 C334 C335 C331 0.0 . . . . ?
C332 C331 C335 C334 0.0 . . . . ?
C36 C331 C335 C334 -177.5(5) . . . . ?

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
O4 H4A O22 0.834(10) 2.043(13) 2.863(3) 168(3) . yes
O4 H4B O11 0.840(10) 2.150(11) 2.985(3) 173(4) 4_655 yes
O5 H5 O12 0.835(7) 2.05(2) 2.821(3) 154(4) . yes
C313 H313 O22 0.95 2.51 3.209(3) 130 4_645 yes

_refine_diff_density_max         1.251
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.064

