data_1
_audit_creation_date               2019-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C108 H72 Cl12 N24 Zn6), 11(O)'
_chemical_formula_sum              'C54 H36 Cl6 N12 O11 Zn3'
_chemical_formula_weight           1437.76
_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'
 'Cl' 'Cl' 0.1484 0.1585 '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        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
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                     14.2687(6)
_cell_length_b                     15.2106(6)
_cell_length_c                     28.3438(13)
_cell_angle_alpha                  90
_cell_angle_beta                   97.383(2)
_cell_angle_gamma                  90
_cell_volume                       6100.6(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9801
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        28.25
_cell_measurement_theta_min        2.33
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.500
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6589
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colorless
_exptl_crystal_density_diffrn      1.565
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2896
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.8
_exptl_crystal_size_min            0.6
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0328
_diffrn_reflns_av_unetI/netI       0.0195
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         34
_diffrn_reflns_limit_l_min         -34
_diffrn_reflns_number              37885
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.499
_diffrn_reflns_theta_min           2.158
_diffrn_ambient_temperature        99.99
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_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_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5100
_reflns_number_total               5694
_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         'SAINT V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.551
_refine_diff_density_min           -1.132
_refine_diff_density_rms           0.153
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.544
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       389
_refine_ls_number_reflns           5694
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0526
_refine_ls_R_factor_gt             0.0456
_refine_ls_restrained_S_all        1.544
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1669
_refine_ls_wR_factor_ref           0.1795
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C26(H26), C21(H21), C1(H1), C14(H14), C9(H9), C24(H24),
 C4(H4), C11(H11), C13(H13), C16(H16), C6(H6), C25(H25), C19(H19), C5(H5),
 C18(H18), C17(H17)
;
_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 0.40735(3) 0.80460(2) 0.45585(2) 0.01560(18) Uani 1 1 d . . . . .
 Zn2 Zn 0.000000 0.65660(4) 0.750000 0.01912(19) Uani 1 2 d S T P . .
 Cl2 Cl 0.38641(6) 0.94773(5) 0.45302(3) 0.0237(2) Uani 1 1 d . . . . .
 Cl1 Cl 0.30495(6) 0.71871(6) 0.40941(3) 0.0241(2) Uani 1 1 d . . . . .
 Cl3 Cl 0.06066(8) 0.73189(8) 0.81428(4) 0.0435(3) Uani 1 1 d . . . . .
 N2 N 0.3890(2) 0.65312(18) 0.57664(10) 0.0166(6) Uani 1 1 d . . . . .
 N1 N 0.40159(19) 0.75408(18) 0.52156(10) 0.0163(6) Uani 1 1 d . . . . .
 N6 N 0.3638(2) 0.33631(18) 0.57916(10) 0.0174(6) Uani 1 1 d . . . . .
 N5 N 0.4642(2) 0.23623(18) 0.55860(10) 0.0185(6) Uani 1 1 d . . . . .
 N3 N 0.0982(2) 0.57406(19) 0.72891(10) 0.0189(6) Uani 1 1 d . . . . .
 N4 N 0.20473(19) 0.51489(18) 0.68763(9) 0.0158(6) Uani 1 1 d . . . . .
 C2 C 0.4450(2) 0.7858(2) 0.56524(12) 0.0160(7) Uani 1 1 d . . . . .
 C27 C 0.3106(2) 0.2610(2) 0.56753(12) 0.0178(7) Uani 1 1 d . . . . .
 C3 C 0.4909(2) 0.8654(2) 0.57634(13) 0.0203(7) Uani 1 1 d . . . . .
 H3 H 0.495281 0.909258 0.552874 0.024 Uiso 1 1 calc R . . . .
 C23 C 0.3448(3) 0.1142(2) 0.53999(13) 0.0238(8) Uani 1 1 d . . . . .
 H23 H 0.387643 0.071404 0.531085 0.029 Uiso 1 1 calc R . . . .
 C22 C 0.3751(3) 0.1983(2) 0.55452(13) 0.0204(8) Uani 1 1 d . . . . .
 C7 C 0.4374(2) 0.7225(2) 0.59991(12) 0.0186(7) Uani 1 1 d . . . . .
 C26 C 0.2147(3) 0.2438(2) 0.56543(13) 0.0240(8) Uani 1 1 d . . . . .
 H26 H 0.171293 0.287071 0.573330 0.029 Uiso 1 1 calc R . . . .
 C21 C 0.4537(3) 0.3168(2) 0.57316(13) 0.0196(7) Uani 1 1 d . . . . .
 H21 H 0.504372 0.357527 0.578931 0.023 Uiso 1 1 calc R . . . .
 C1 C 0.3679(2) 0.6763(2) 0.52999(12) 0.0169(7) Uani 1 1 d . . . . .
 H1 H 0.333063 0.640424 0.506505 0.020 Uiso 1 1 calc R . . . .
 C14 C 0.1385(2) 0.5785(2) 0.68985(12) 0.0167(7) Uani 1 1 d . . . . .
 H14 H 0.123043 0.621438 0.665773 0.020 Uiso 1 1 calc R . . . .
 C10 C 0.3368(2) 0.4196(2) 0.59635(12) 0.0163(7) Uani 1 1 d . . . . .
 C15 C 0.2074(2) 0.4646(2) 0.72899(12) 0.0197(7) Uani 1 1 d . . . . .
 C8 C 0.3550(2) 0.5748(2) 0.59684(11) 0.0158(7) Uani 1 1 d . . . . .
 C9 C 0.3729(2) 0.4943(2) 0.57737(12) 0.0172(7) Uani 1 1 d . . . . .
 H9 H 0.409055 0.490216 0.551561 0.021 Uiso 1 1 calc R . . . .
 C12 C 0.2639(2) 0.5064(2) 0.65106(11) 0.0152(7) Uani 1 1 d . . . . .
 C24 C 0.2505(3) 0.0961(3) 0.53912(14) 0.0292(9) Uani 1 1 d . . . . .
 H24 H 0.228400 0.038865 0.530151 0.035 Uiso 1 1 calc R . . . .
 C4 C 0.5299(3) 0.8775(3) 0.62308(14) 0.0276(9) Uani 1 1 d . . . . .
 H4 H 0.561923 0.930857 0.632028 0.033 Uiso 1 1 calc R . . . .
 C11 C 0.2809(2) 0.4238(2) 0.63261(12) 0.0180(7) Uani 1 1 d . . . . .
 H11 H 0.254950 0.372103 0.644577 0.022 Uiso 1 1 calc R . . . .
 C13 C 0.3018(2) 0.5827(2) 0.63394(12) 0.0173(7) Uani 1 1 d . . . . .
 H13 H 0.291301 0.638413 0.647429 0.021 Uiso 1 1 calc R . . . .
 C20 C 0.1406(2) 0.5027(2) 0.75437(12) 0.0211(7) Uani 1 1 d . . . . .
 C16 C 0.2646(3) 0.3950(3) 0.74651(13) 0.0256(8) Uani 1 1 d . . . . .
 H16 H 0.311318 0.370520 0.729382 0.031 Uiso 1 1 calc R . . . .
 C6 C 0.4764(3) 0.7339(3) 0.64689(13) 0.0282(8) Uani 1 1 d . . . . .
 H6 H 0.471402 0.690252 0.670420 0.034 Uiso 1 1 calc R . . . .
 C25 C 0.1854(3) 0.1590(3) 0.55099(15) 0.0318(9) Uani 1 1 d . . . . .
 H25 H 0.120462 0.143725 0.549201 0.038 Uiso 1 1 calc R . . . .
 C19 C 0.1257(3) 0.4699(3) 0.79869(14) 0.0310(9) Uani 1 1 d . . . . .
 H19 H 0.079670 0.494648 0.816172 0.037 Uiso 1 1 calc R . . . .
 C5 C 0.5230(3) 0.8127(3) 0.65749(15) 0.0335(10) Uani 1 1 d . . . . .
 H5 H 0.551197 0.823121 0.689208 0.040 Uiso 1 1 calc R . . . .
 C18 C 0.1815(3) 0.3990(3) 0.81614(15) 0.0366(10) Uani 1 1 d . . . . .
 H18 H 0.173303 0.374390 0.846141 0.044 Uiso 1 1 calc R . . . .
 C17 C 0.2488(3) 0.3639(3) 0.79032(16) 0.0352(10) Uani 1 1 d . . . . .
 H17 H 0.285902 0.315932 0.803594 0.042 Uiso 1 1 calc R . . . .
 O6 O 0.3871(4) 0.5188(4) 0.3920(5) 0.209(5) Uani 1 1 d . . . . .
 O4 O 0.2854(5) 0.3710(6) 0.3299(2) 0.147(3) Uani 1 1 d . . . . .
 O1 O 0.4989(4) 0.5611(4) 0.3092(3) 0.147(3) Uani 1 1 d . . . . .
 O3 O 0.3466(6) 0.3468(6) 0.2541(4) 0.197(5) Uani 1 1 d . . . . .
 O2 O 0.500000 0.4336(12) 0.250000 0.247(8) Uani 1 2 d S T P . .
 O5 O 0.4142(17) 0.4443(10) 0.3343(8) 0.469(17) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. The water
 molecules though H-bonded but are disordered and that is why some of the non-bonding
 distances are coming as short distances. Due to increasing maximum shift error value hydrogen
 molecules could not be located on the oxygen atoms of the water molecules. 
;
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 Cl2 2.1976(9) . ?
 Zn1 Cl1 2.2538(9) . ?
 Zn1 N1 2.026(3) . ?
 Zn1 N5 2.026(3) 5_666 ?
 Zn2 Cl3 2.2304(10) 2_556 ?
 Zn2 Cl3 2.2305(10) . ?
 Zn2 N3 2.028(3) . ?
 Zn2 N3 2.028(3) 2_556 ?
 N2 C7 1.382(4) . ?
 N2 C1 1.364(4) . ?
 N2 C8 1.433(4) . ?
 N1 C2 1.397(4) . ?
 N1 C1 1.311(4) . ?
 N6 C27 1.390(5) . ?
 N6 C21 1.349(4) . ?
 N6 C10 1.427(4) . ?
 N5 C22 1.387(5) . ?
 N5 C21 1.308(4) . ?
 N3 C14 1.313(4) . ?
 N3 C20 1.397(5) . ?
 N4 C14 1.359(4) . ?
 N4 C15 1.396(4) . ?
 N4 C12 1.424(4) . ?
 C2 C3 1.393(5) . ?
 C2 C7 1.390(5) . ?
 C27 C22 1.406(5) . ?
 C27 C26 1.388(5) . ?
 C3 C4 1.381(5) . ?
 C23 C22 1.395(5) . ?
 C23 C24 1.370(6) . ?
 C7 C6 1.387(5) . ?
 C26 C25 1.401(6) . ?
 C10 C9 1.384(5) . ?
 C10 C11 1.381(5) . ?
 C15 C20 1.393(5) . ?
 C15 C16 1.389(5) . ?
 C8 C9 1.381(5) . ?
 C8 C13 1.379(5) . ?
 C12 C11 1.395(5) . ?
 C12 C13 1.393(5) . ?
 C24 C25 1.404(6) . ?
 C4 C5 1.399(6) . ?
 C20 C19 1.393(5) . ?
 C16 C17 1.374(5) . ?
 C6 C5 1.385(6) . ?
 C19 C18 1.392(6) . ?
 C18 C17 1.388(6) . ?

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
 Cl2 Zn1 Cl1 118.56(4) . . ?
 N1 Zn1 Cl2 112.82(8) . . ?
 N1 Zn1 Cl1 102.54(8) . . ?
 N1 Zn1 N5 102.37(11) . 5_666 ?
 N5 Zn1 Cl2 114.74(9) 5_666 . ?
 N5 Zn1 Cl1 103.87(9) 5_666 . ?
 Cl3 Zn2 Cl3 118.21(7) 2_556 . ?
 N3 Zn2 Cl3 110.38(9) . . ?
 N3 Zn2 Cl3 110.38(9) 2_556 2_556 ?
 N3 Zn2 Cl3 106.70(9) 2_556 . ?
 N3 Zn2 Cl3 106.70(8) . 2_556 ?
 N3 Zn2 N3 103.51(17) . 2_556 ?
 C7 N2 C8 128.2(3) . . ?
 C1 N2 C7 107.5(3) . . ?
 C1 N2 C8 123.9(3) . . ?
 C2 N1 Zn1 128.2(2) . . ?
 C1 N1 Zn1 124.7(2) . . ?
 C1 N1 C2 106.3(3) . . ?
 C27 N6 C10 130.5(3) . . ?
 C21 N6 C27 106.7(3) . . ?
 C21 N6 C10 122.7(3) . . ?
 C22 N5 Zn1 134.3(2) . 5_666 ?
 C21 N5 Zn1 119.6(2) . 5_666 ?
 C21 N5 C22 106.0(3) . . ?
 C14 N3 Zn2 127.6(2) . . ?
 C14 N3 C20 105.6(3) . . ?
 C20 N3 Zn2 126.7(2) . . ?
 C14 N4 C15 107.2(3) . . ?
 C14 N4 C12 125.4(3) . . ?
 C15 N4 C12 127.3(3) . . ?
 C3 C2 N1 130.0(3) . . ?
 C7 C2 N1 108.7(3) . . ?
 C7 C2 C3 121.3(3) . . ?
 N6 C27 C22 105.4(3) . . ?
 C26 C27 N6 132.1(3) . . ?
 C26 C27 C22 122.4(3) . . ?
 C4 C3 C2 116.9(3) . . ?
 C24 C23 C22 117.1(3) . . ?
 N5 C22 C27 108.6(3) . . ?
 N5 C22 C23 130.7(3) . . ?
 C23 C22 C27 120.7(3) . . ?
 N2 C7 C2 105.7(3) . . ?
 N2 C7 C6 131.9(3) . . ?
 C6 C7 C2 122.3(3) . . ?
 C27 C26 C25 116.2(3) . . ?
 N5 C21 N6 113.3(3) . . ?
 N1 C1 N2 111.7(3) . . ?
 N3 C14 N4 112.6(3) . . ?
 C9 C10 N6 117.8(3) . . ?
 C11 C10 N6 120.1(3) . . ?
 C11 C10 C9 122.0(3) . . ?
 C20 C15 N4 105.0(3) . . ?
 C16 C15 N4 132.1(3) . . ?
 C16 C15 C20 122.8(3) . . ?
 C9 C8 N2 119.2(3) . . ?
 C13 C8 N2 118.8(3) . . ?
 C13 C8 C9 122.0(3) . . ?
 C8 C9 C10 118.4(3) . . ?
 C11 C12 N4 120.2(3) . . ?
 C13 C12 N4 118.1(3) . . ?
 C13 C12 C11 121.7(3) . . ?
 C23 C24 C25 122.5(4) . . ?
 C3 C4 C5 121.3(4) . . ?
 C10 C11 C12 117.8(3) . . ?
 C8 C13 C12 118.1(3) . . ?
 C15 C20 N3 109.6(3) . . ?
 C15 C20 C19 120.7(3) . . ?
 C19 C20 N3 129.7(3) . . ?
 C17 C16 C15 115.4(4) . . ?
 C5 C6 C7 116.0(4) . . ?
 C26 C25 C24 121.0(4) . . ?
 C18 C19 C20 116.8(4) . . ?
 C6 C5 C4 122.2(4) . . ?
 C17 C18 C19 120.9(4) . . ?
 C16 C17 C18 123.3(4) . . ?

_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 0.000 0.000 0.000 0.0 0.0 ?
 2 0.000 0.000 0.500 0.0 0.0 ?
 3 0.013 0.006 0.494 0.0 0.0 ?
 4 0.013 -0.006 0.994 0.0 0.0 ?
 5 0.487 0.494 0.506 0.0 0.0 ?
 6 0.487 0.506 0.006 0.0 0.0 ?
 7 0.500 0.500 0.000 0.0 0.0 ?
 8 0.500 0.500 0.500 0.0 0.0 ?
 9 0.512 0.494 0.994 0.0 0.0 ?
 10 0.512 0.506 0.494 0.0 0.0 ?
 11 0.988 0.006 0.006 0.0 0.0 ?
 12 0.988 -0.006 0.506 0.0 0.0 ?

_olex2_submission_special_instructions  'No special instructions were received'

data_2
_audit_creation_date               2019-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C54 H36 Cl6 N12 Zn3, 2(H2 O), 4(O)'
_chemical_formula_sum              'C54 H40 Cl6 N12 O6 Zn3'
_chemical_formula_weight           1361.79
_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'
 'Cl' 'Cl' 0.1484 0.1585 '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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     17.0787(14)
_cell_length_b                     10.9843(10)
_cell_length_c                     32.135(3)
_cell_angle_alpha                  90
_cell_angle_beta                   94.330(3)
_cell_angle_gamma                  90
_cell_volume                       6011.3(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9892
_cell_measurement_temperature      273(2)
_cell_measurement_theta_max        28.29
_cell_measurement_theta_min        2.25
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.512
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.5468
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colorless
_exptl_crystal_density_diffrn      1.505
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2752
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.8
_exptl_crystal_size_min            0.6
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1041
_diffrn_reflns_av_unetI/netI       0.0616
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         20
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         38
_diffrn_reflns_limit_l_min         -38
_diffrn_reflns_number              74364
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.497
_diffrn_reflns_theta_min           2.206
_diffrn_ambient_temperature        273.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_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_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9205
_reflns_number_total               11206
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.847
_refine_diff_density_min           -1.511
_refine_diff_density_rms           0.185
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.406
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       736
_refine_ls_number_reflns           11206
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0943
_refine_ls_R_factor_gt             0.0762
_refine_ls_restrained_S_all        1.406
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1924
_refine_ls_wR_factor_ref           0.2077
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C13(H13), C11(H11), C28(H28), C1(H1), C21(H21), C50(H50),
 C40(H40), C6(H6), C48(H48), C4(H4), C33(H33), C5(H5), C53(H53), C14(H14),
 C30(H30), C51(H51), C23(H23), C36(H36), C52(H52), C24(H24), C46(H46), C31(H31),
  C32(H32), C38(H38), C16(H16), C26(H26), C41(H41), C25(H25), C19(H19),
 C43(H43), C18(H18), C17(H17), C45(H45), C44(H44)
;
_atom_sites_solution_hydrogens     mixed
_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
 Zn2 Zn 0.60442(4) 0.45370(6) 0.31276(2) 0.01648(18) Uani 1 1 d . . . . .
 Zn3 Zn 0.04754(4) 0.56378(6) 0.12140(2) 0.01585(18) Uani 1 1 d . . . . .
 Zn1 Zn 1.17312(4) 0.34625(6) 0.43714(2) 0.0232(2) Uani 1 1 d . . . . .
 Cl6 Cl 0.01776(8) 0.52757(12) 0.05379(4) 0.0174(3) Uani 1 1 d . . . . .
 Cl4 Cl 0.53434(8) 0.62516(12) 0.30490(4) 0.0213(3) Uani 1 1 d . . . . .
 Cl5 Cl 0.10606(10) 0.74306(14) 0.13772(5) 0.0307(4) Uani 1 1 d . . . . .
 Cl3 Cl 0.71615(10) 0.42597(16) 0.28284(5) 0.0367(4) Uani 1 1 d . . . . .
 Cl2 Cl 1.13126(12) 0.37849(19) 0.37029(6) 0.0503(5) Uani 1 1 d . . . . .
 Cl1 Cl 1.25670(11) 0.48773(17) 0.46157(8) 0.0600(7) Uani 1 1 d . . . . .
 N2 N 0.9580(3) 0.3201(4) 0.49025(13) 0.0131(9) Uani 1 1 d . . . . .
 N11 N 0.1242(3) 0.4337(4) 0.14049(14) 0.0167(10) Uani 1 1 d . . . . .
 N6 N 0.7724(3) 0.0183(4) 0.53292(13) 0.0144(9) Uani 1 1 d . . . . .
 N1 N 1.0802(3) 0.3392(4) 0.47285(15) 0.0183(10) Uani 1 1 d . . . . .
 N8 N 0.4095(3) 0.2321(4) 0.28662(13) 0.0148(10) Uani 1 1 d . . . . .
 N5 N 0.7845(3) -0.1733(4) 0.55465(13) 0.0143(9) Uani 1 1 d . . . . .
 N4 N 0.6879(3) 0.3269(4) 0.43064(13) 0.0146(9) Uani 1 1 d . . . . .
 N12 N 0.1939(3) 0.3098(4) 0.18377(13) 0.0163(10) Uani 1 1 d . . . . .
 N7 N 0.5247(3) 0.3217(4) 0.29902(14) 0.0174(10) Uani 1 1 d . . . . .
 N3 N 0.6317(3) 0.4149(4) 0.37403(14) 0.0170(10) Uani 1 1 d . . . . .
 N9 N 0.0488(3) 0.0424(4) 0.34680(14) 0.0192(10) Uani 1 1 d . . . . .
 N10 N 0.1493(3) 0.0835(4) 0.30967(14) 0.0194(10) Uani 1 1 d . . . . .
 C10 C 0.7892(3) 0.1249(5) 0.50990(15) 0.0129(11) Uani 1 1 d . . . . .
 C49 C 0.2318(3) 0.3116(5) 0.14669(16) 0.0147(11) Uani 1 1 d . . . . .
 C3 C 0.9828(3) 0.3712(5) 0.56691(17) 0.0203(12) Uani 1 1 d . . . . .
 H3 H 0.930711 0.370091 0.573569 0.024 Uiso 1 1 calc R . . . .
 C9 C 0.8636(3) 0.1728(5) 0.51303(15) 0.0129(11) Uani 1 1 d . . . . .
 H9 H 0.902408 0.140110 0.531627 0.016 Uiso 1 1 calc R . . . .
 C29 C 0.5338(3) 0.1986(5) 0.30867(15) 0.0142(11) Uani 1 1 d . . . . .
 C13 C 0.8230(3) 0.3230(5) 0.46024(15) 0.0129(11) Uani 1 1 d . . . . .
 H13 H 0.834501 0.388607 0.443447 0.016 Uiso 1 1 calc R . . . .
 C54 C 0.1878(3) 0.3895(5) 0.12028(16) 0.0148(11) Uani 1 1 d . . . . .
 C11 C 0.7302(3) 0.1736(5) 0.48255(15) 0.0139(11) Uani 1 1 d . . . . .
 H11 H 0.680094 0.139802 0.480492 0.017 Uiso 1 1 calc R . . . .
 C27 C 0.7041(3) -0.0068(5) 0.55276(15) 0.0136(11) Uani 1 1 d . . . . .
 C34 C 0.4619(3) 0.1407(5) 0.30099(16) 0.0158(11) Uani 1 1 d . . . . .
 C15 C 0.6108(3) 0.3547(5) 0.43980(17) 0.0165(11) Uani 1 1 d . . . . .
 C7 C 1.0798(3) 0.3572(4) 0.51566(17) 0.0160(11) Uani 1 1 d . . . . .
 C8 C 0.8801(3) 0.2721(5) 0.48764(16) 0.0124(11) Uani 1 1 d . . . . .
 C2 C 1.0034(3) 0.3477(5) 0.52695(17) 0.0155(11) Uani 1 1 d . . . . .
 C28 C 0.4515(3) 0.3364(5) 0.28594(16) 0.0147(11) Uani 1 1 d . . . . .
 H28 H 0.430225 0.410703 0.277037 0.018 Uiso 1 1 calc R . . . .
 C12 C 0.7476(3) 0.2734(5) 0.45842(16) 0.0145(11) Uani 1 1 d . . . . .
 C1 C 1.0077(3) 0.3185(5) 0.45953(17) 0.0160(11) Uani 1 1 d . . . . .
 H1 H 0.991686 0.304154 0.431658 0.019 Uiso 1 1 calc R . . . .
 C22 C 0.7127(3) -0.1275(5) 0.56660(15) 0.0152(11) Uani 1 1 d . . . . .
 C21 C 0.8170(3) -0.0845(5) 0.53510(16) 0.0144(11) Uani 1 1 d . . . . .
 H21 H 0.865484 -0.090762 0.523874 0.017 Uiso 1 1 calc R . . . .
 C39 C 0.2221(3) 0.2586(5) 0.22299(16) 0.0179(12) Uani 1 1 d . . . . .
 C50 C 0.2974(3) 0.2485(5) 0.13495(17) 0.0190(12) Uani 1 1 d . . . . .
 H50 H 0.325449 0.194617 0.152707 0.023 Uiso 1 1 calc R . . . .
 C40 C 0.3010(3) 0.2704(5) 0.23544(16) 0.0166(11) Uani 1 1 d . . . . .
 H40 H 0.334743 0.311483 0.218866 0.020 Uiso 1 1 calc R . . . .
 C35 C 0.3288(3) 0.2195(5) 0.27313(16) 0.0140(11) Uani 1 1 d . . . . .
 C6 C 1.1413(3) 0.3802(5) 0.5459(2) 0.0236(13) Uani 1 1 d . . . . .
 H6 H 1.193265 0.383307 0.539215 0.028 Uiso 1 1 calc R . . . .
 C48 C 0.1302(3) 0.3836(5) 0.17784(17) 0.0190(12) Uani 1 1 d . . . . .
 H48 H 0.094784 0.397286 0.197942 0.023 Uiso 1 1 calc R . . . .
 C4 C 1.0431(4) 0.3963(5) 0.59621(18) 0.0262(14) Uani 1 1 d . . . . .
 H4 H 1.031940 0.412532 0.623546 0.031 Uiso 1 1 calc R . . . .
 C33 C 0.4529(4) 0.0159(5) 0.30584(17) 0.0213(12) Uani 1 1 d . . . . .
 H33 H 0.405391 -0.023258 0.299060 0.026 Uiso 1 1 calc R . . . .
 C5 C 1.1209(4) 0.3979(5) 0.5858(2) 0.0304(15) Uani 1 1 d . . . . .
 H5 H 1.160476 0.411494 0.606766 0.036 Uiso 1 1 calc R . . . .
 C53 C 0.2106(3) 0.4135(5) 0.08033(17) 0.0195(12) Uani 1 1 d . . . . .
 H53 H 0.182642 0.467730 0.062620 0.023 Uiso 1 1 calc R . . . .
 C14 C 0.6964(3) 0.3666(5) 0.39151(16) 0.0147(11) Uani 1 1 d . . . . .
 H14 H 0.742933 0.360446 0.378369 0.018 Uiso 1 1 calc R . . . .
 C20 C 0.5764(3) 0.4097(5) 0.40403(17) 0.0168(12) Uani 1 1 d . . . . .
 C30 C 0.5998(3) 0.1345(5) 0.32407(17) 0.0210(12) Uani 1 1 d . . . . .
 H30 H 0.648147 0.172402 0.329799 0.025 Uiso 1 1 calc R . . . .
 C37 C 0.1995(3) 0.1498(5) 0.28442(17) 0.0177(12) Uani 1 1 d . . . . .
 C51 C 0.3178(3) 0.2725(5) 0.09448(17) 0.0212(12) Uani 1 1 d . . . . .
 H51 H 0.360848 0.232451 0.084871 0.025 Uiso 1 1 calc R . . . .
 C23 C 0.6544(3) -0.1827(5) 0.58771(16) 0.0189(12) Uani 1 1 d . . . . .
 H23 H 0.659222 -0.262811 0.596898 0.023 Uiso 1 1 calc R . . . .
 C36 C 0.2790(3) 0.1603(5) 0.29822(16) 0.0167(12) Uani 1 1 d . . . . .
 H36 H 0.297750 0.128043 0.323798 0.020 Uiso 1 1 calc R . . . .
 C52 C 0.2764(4) 0.3536(5) 0.06800(18) 0.0233(13) Uani 1 1 d . . . . .
 H52 H 0.293118 0.367986 0.041560 0.028 Uiso 1 1 calc R . . . .
 C47 C 0.1029(4) -0.0516(5) 0.35159(17) 0.0198(12) Uani 1 1 d . . . . .
 C24 C 0.5891(4) -0.1143(6) 0.59453(18) 0.0252(14) Uani 1 1 d . . . . .
 H24 H 0.548645 -0.149983 0.608058 0.030 Uiso 1 1 calc R . . . .
 C46 C 0.0997(4) -0.1602(5) 0.3747(2) 0.0300(15) Uani 1 1 d . . . . .
 H46 H 0.057463 -0.178408 0.390206 0.036 Uiso 1 1 calc R . . . .
 C31 C 0.5898(4) 0.0114(5) 0.33039(18) 0.0271(14) Uani 1 1 d . . . . .
 H31 H 0.632357 -0.034482 0.341163 0.033 Uiso 1 1 calc R . . . .
 C32 C 0.5185(4) -0.0459(5) 0.32125(18) 0.0255(14) Uani 1 1 d . . . . .
 H32 H 0.514965 -0.129261 0.325713 0.031 Uiso 1 1 calc R . . . .
 C38 C 0.1702(3) 0.1975(5) 0.24674(17) 0.0198(12) Uani 1 1 d . . . . .
 H38 H 0.117492 0.188922 0.237583 0.024 Uiso 1 1 calc R . . . .
 C16 C 0.5693(3) 0.3373(5) 0.47551(18) 0.0218(13) Uani 1 1 d . . . . .
 H16 H 0.592313 0.301372 0.499647 0.026 Uiso 1 1 calc R . . . .
 C26 C 0.6404(4) 0.0633(5) 0.56100(19) 0.0238(13) Uani 1 1 d . . . . .
 H26 H 0.636660 0.144625 0.553064 0.029 Uiso 1 1 calc R . . . .
 C41 C 0.0786(3) 0.1200(5) 0.32165(18) 0.0228(13) Uani 1 1 d . . . . .
 H41 H 0.054177 0.192224 0.312932 0.027 Uiso 1 1 calc R . . . .
 C25 C 0.5817(4) 0.0067(6) 0.58178(19) 0.0274(14) Uani 1 1 d . . . . .
 H25 H 0.536885 0.050306 0.587239 0.033 Uiso 1 1 calc R . . . .
 C19 C 0.4994(3) 0.4492(5) 0.40203(19) 0.0229(13) Uani 1 1 d . . . . .
 H19 H 0.476019 0.486185 0.378194 0.028 Uiso 1 1 calc R . . . .
 C43 C 0.2281(4) -0.1076(6) 0.3261(2) 0.0312(15) Uani 1 1 d . . . . .
 H43 H 0.269086 -0.091146 0.309477 0.037 Uiso 1 1 calc R . . . .
 C42 C 0.1671(3) -0.0277(5) 0.32884(17) 0.0187(12) Uani 1 1 d . . . . .
 C18 C 0.4585(3) 0.4311(5) 0.4374(2) 0.0262(14) Uani 1 1 d . . . . .
 H18 H 0.406534 0.456543 0.437267 0.031 Uiso 1 1 calc R . . . .
 C17 C 0.4934(4) 0.3764(5) 0.47251(19) 0.0244(13) Uani 1 1 d . . . . .
 H17 H 0.463738 0.365491 0.495331 0.029 Uiso 1 1 calc R . . . .
 C45 C 0.1631(5) -0.2385(6) 0.3730(2) 0.046(2) Uani 1 1 d . . . . .
 H45 H 0.163665 -0.310458 0.388232 0.055 Uiso 1 1 calc R . . . .
 C44 C 0.2263(5) -0.2127(6) 0.3489(2) 0.045(2) Uani 1 1 d . . . . .
 H44 H 0.267632 -0.267729 0.348529 0.054 Uiso 1 1 calc R . . . .
 O2 O 0.3408(5) 0.5847(8) 0.2797(3) 0.095(3) Uani 1 1 d . . . . .
 H2A H 0.386434 0.565276 0.273141 0.142 Uiso 1 1 d G . . . .
 H2B H 0.339113 0.661695 0.277169 0.142 Uiso 1 1 d G . . . .
 O1 O 0.3096(6) 0.4614(9) 0.3531(3) 0.116(3) Uani 1 1 d . . . . .
 H1A H 0.322931 0.523274 0.339440 0.175 Uiso 1 1 d G . . . .
 H1B H 0.259862 0.454970 0.351169 0.175 Uiso 1 1 d G . . . .
 O3 O 0.1991(6) 0.6089(9) 0.2298(3) 0.134(4) Uani 1 1 d . . . . .
 O6 O 0.0893(7) 0.9605(9) 0.2019(3) 0.153(5) Uani 1 1 d . . . . .
 O4 O 0.0699(11) 0.591(2) 0.2779(5) 0.298(11) Uani 1 1 d . . . . .
 O5 O 0.0083(5) 0.8295(15) 0.2586(3) 0.196(7) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 The water molecule though H-bonded but it is disordered and that is why H-bonding
 distance is coming as very short distance. Due to increasing maximum shift error 
 value hydrogen molecules could not be located on the oxygen atoms of the water molecules. 
;
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
 Zn2 Cl4 2.2354(15) . ?
 Zn2 Cl3 2.2218(17) . ?
 Zn2 N7 2.015(5) . ?
 Zn2 N3 2.034(4) . ?
 Zn3 Cl6 2.2294(14) . ?
 Zn3 Cl5 2.2523(16) . ?
 Zn3 N11 2.002(4) . ?
 Zn3 N9 2.014(5) 2 ?
 Zn1 Cl2 2.240(2) . ?
 Zn1 Cl1 2.2136(19) . ?
 Zn1 N1 2.029(5) . ?
 Zn1 N5 2.042(4) 3_756 ?
 N2 C8 1.427(6) . ?
 N2 C2 1.395(7) . ?
 N2 C1 1.349(7) . ?
 N11 C54 1.396(7) . ?
 N11 C48 1.317(7) . ?
 N6 C10 1.427(6) . ?
 N6 C27 1.398(7) . ?
 N6 C21 1.360(7) . ?
 N1 C7 1.390(7) . ?
 N1 C1 1.299(7) . ?
 N8 C34 1.401(7) . ?
 N8 C28 1.353(7) . ?
 N8 C35 1.420(7) . ?
 N5 C22 1.406(7) . ?
 N5 C21 1.307(7) . ?
 N4 C15 1.405(7) . ?
 N4 C12 1.430(6) . ?
 N4 C14 1.349(7) . ?
 N12 C49 1.398(7) . ?
 N12 C39 1.430(7) . ?
 N12 C48 1.359(7) . ?
 N7 C29 1.393(7) . ?
 N7 C28 1.298(7) . ?
 N3 C14 1.313(7) . ?
 N3 C20 1.401(7) . ?
 N9 C47 1.387(7) . ?
 N9 C41 1.305(7) . ?
 N10 C37 1.425(7) . ?
 N10 C41 1.354(7) . ?
 N10 C42 1.391(7) . ?
 C10 C9 1.372(7) . ?
 C10 C11 1.393(7) . ?
 C49 C54 1.385(7) . ?
 C49 C50 1.393(8) . ?
 C3 H3 0.9300 . ?
 C3 C2 1.381(8) . ?
 C3 C4 1.370(8) . ?
 C9 H9 0.9300 . ?
 C9 C8 1.404(7) . ?
 C29 C34 1.388(8) . ?
 C29 C30 1.389(8) . ?
 C13 H13 0.9300 . ?
 C13 C8 1.382(7) . ?
 C13 C12 1.396(7) . ?
 C54 C53 1.395(7) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.388(7) . ?
 C27 C22 1.403(7) . ?
 C27 C26 1.375(8) . ?
 C34 C33 1.389(8) . ?
 C15 C20 1.389(8) . ?
 C15 C16 1.406(8) . ?
 C7 C2 1.385(8) . ?
 C7 C6 1.398(8) . ?
 C28 H28 0.9300 . ?
 C1 H1 0.9300 . ?
 C22 C23 1.387(8) . ?
 C21 H21 0.9300 . ?
 C39 C40 1.384(8) . ?
 C39 C38 1.386(7) . ?
 C50 H50 0.9300 . ?
 C50 C51 1.397(8) . ?
 C40 H40 0.9300 . ?
 C40 C35 1.384(7) . ?
 C35 C36 1.378(7) . ?
 C6 H6 0.9300 . ?
 C6 C5 1.367(9) . ?
 C48 H48 0.9300 . ?
 C4 H4 0.9300 . ?
 C4 C5 1.396(9) . ?
 C33 H33 0.9300 . ?
 C33 C32 1.370(8) . ?
 C5 H5 0.9300 . ?
 C53 H53 0.9300 . ?
 C53 C52 1.386(8) . ?
 C14 H14 0.9300 . ?
 C20 C19 1.382(8) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.380(8) . ?
 C37 C36 1.400(8) . ?
 C37 C38 1.379(8) . ?
 C51 H51 0.9300 . ?
 C51 C52 1.388(8) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.376(8) . ?
 C36 H36 0.9300 . ?
 C52 H52 0.9300 . ?
 C47 C46 1.408(8) . ?
 C47 C42 1.388(8) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.395(9) . ?
 C46 H46 0.9300 . ?
 C46 C45 1.386(9) . ?
 C31 H31 0.9300 . ?
 C31 C32 1.382(9) . ?
 C32 H32 0.9300 . ?
 C38 H38 0.9300 . ?
 C16 H16 0.9300 . ?
 C16 C17 1.363(8) . ?
 C26 H26 0.9300 . ?
 C26 C25 1.392(8) . ?
 C41 H41 0.9300 . ?
 C25 H25 0.9300 . ?
 C19 H19 0.9300 . ?
 C19 C18 1.393(9) . ?
 C43 H43 0.9300 . ?
 C43 C42 1.370(9) . ?
 C43 C44 1.369(9) . ?
 C18 H18 0.9300 . ?
 C18 C17 1.374(9) . ?
 C17 H17 0.9300 . ?
 C45 H45 0.9300 . ?
 C45 C44 1.403(9) . ?
 C44 H44 0.9300 . ?
 O2 H2A 0.8498 . ?
 O2 H2B 0.8500 . ?
 O1 H1A 0.8492 . ?
 O1 H1B 0.8507 . ?

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
 Cl3 Zn2 Cl4 122.45(6) . . ?
 N7 Zn2 Cl4 103.55(13) . . ?
 N7 Zn2 Cl3 113.25(14) . . ?
 N7 Zn2 N3 99.39(18) . . ?
 N3 Zn2 Cl4 111.56(14) . . ?
 N3 Zn2 Cl3 104.41(14) . . ?
 Cl6 Zn3 Cl5 116.58(6) . . ?
 N11 Zn3 Cl6 105.49(14) . . ?
 N11 Zn3 Cl5 106.51(14) . . ?
 N11 Zn3 N9 107.53(18) . 2 ?
 N9 Zn3 Cl6 109.79(14) 2 . ?
 N9 Zn3 Cl5 110.42(14) 2 . ?
 Cl1 Zn1 Cl2 112.32(9) . . ?
 N1 Zn1 Cl2 109.99(15) . . ?
 N1 Zn1 Cl1 109.69(14) . . ?
 N1 Zn1 N5 100.13(18) . 3_756 ?
 N5 Zn1 Cl2 110.81(13) 3_756 . ?
 N5 Zn1 Cl1 113.23(14) 3_756 . ?
 C2 N2 C8 125.8(4) . . ?
 C1 N2 C8 125.9(4) . . ?
 C1 N2 C2 106.4(4) . . ?
 C54 N11 Zn3 128.3(4) . . ?
 C48 N11 Zn3 125.6(4) . . ?
 C48 N11 C54 105.5(4) . . ?
 C27 N6 C10 127.3(5) . . ?
 C21 N6 C10 125.0(5) . . ?
 C21 N6 C27 107.3(4) . . ?
 C7 N1 Zn1 128.1(4) . . ?
 C1 N1 Zn1 125.9(4) . . ?
 C1 N1 C7 106.0(5) . . ?
 C34 N8 C35 127.8(4) . . ?
 C28 N8 C34 106.6(4) . . ?
 C28 N8 C35 125.5(4) . . ?
 C22 N5 Zn1 127.3(3) . 3_756 ?
 C21 N5 Zn1 126.7(4) . 3_756 ?
 C21 N5 C22 105.9(4) . . ?
 C15 N4 C12 126.5(4) . . ?
 C14 N4 C15 107.1(4) . . ?
 C14 N4 C12 126.4(4) . . ?
 C49 N12 C39 127.6(5) . . ?
 C48 N12 C49 106.8(4) . . ?
 C48 N12 C39 124.8(5) . . ?
 C29 N7 Zn2 126.0(4) . . ?
 C28 N7 Zn2 126.8(4) . . ?
 C28 N7 C29 106.3(5) . . ?
 C14 N3 Zn2 128.5(4) . . ?
 C14 N3 C20 106.2(4) . . ?
 C20 N3 Zn2 123.9(4) . . ?
 C47 N9 Zn3 126.4(4) . 2_545 ?
 C41 N9 Zn3 127.6(4) . 2_545 ?
 C41 N9 C47 105.4(5) . . ?
 C41 N10 C37 126.7(5) . . ?
 C41 N10 C42 107.7(5) . . ?
 C42 N10 C37 125.4(5) . . ?
 C9 C10 N6 119.9(5) . . ?
 C9 C10 C11 121.4(5) . . ?
 C11 C10 N6 118.5(5) . . ?
 C54 C49 N12 105.5(5) . . ?
 C54 C49 C50 123.4(5) . . ?
 C50 C49 N12 131.1(5) . . ?
 C2 C3 H3 121.8 . . ?
 C4 C3 H3 121.8 . . ?
 C4 C3 C2 116.4(6) . . ?
 C10 C9 H9 120.6 . . ?
 C10 C9 C8 118.7(5) . . ?
 C8 C9 H9 120.6 . . ?
 C34 C29 N7 108.9(5) . . ?
 C34 C29 C30 121.0(5) . . ?
 C30 C29 N7 130.2(5) . . ?
 C8 C13 H13 120.9 . . ?
 C8 C13 C12 118.3(5) . . ?
 C12 C13 H13 120.9 . . ?
 C49 C54 N11 109.6(4) . . ?
 C49 C54 C53 120.4(5) . . ?
 C53 C54 N11 130.0(5) . . ?
 C10 C11 H11 120.7 . . ?
 C12 C11 C10 118.7(5) . . ?
 C12 C11 H11 120.7 . . ?
 N6 C27 C22 105.1(5) . . ?
 C26 C27 N6 132.6(5) . . ?
 C26 C27 C22 122.2(5) . . ?
 C29 C34 N8 105.4(5) . . ?
 C29 C34 C33 122.4(5) . . ?
 C33 C34 N8 132.1(5) . . ?
 N4 C15 C16 132.8(5) . . ?
 C20 C15 N4 105.4(5) . . ?
 C20 C15 C16 121.9(5) . . ?
 N1 C7 C6 130.9(5) . . ?
 C2 C7 N1 108.9(5) . . ?
 C2 C7 C6 120.3(5) . . ?
 C9 C8 N2 118.7(4) . . ?
 C13 C8 N2 119.9(5) . . ?
 C13 C8 C9 121.4(5) . . ?
 C3 C2 N2 131.5(5) . . ?
 C3 C2 C7 122.7(5) . . ?
 C7 C2 N2 105.6(5) . . ?
 N8 C28 H28 123.6 . . ?
 N7 C28 N8 112.9(5) . . ?
 N7 C28 H28 123.6 . . ?
 C13 C12 N4 118.6(5) . . ?
 C11 C12 N4 120.0(5) . . ?
 C11 C12 C13 121.4(5) . . ?
 N2 C1 H1 123.4 . . ?
 N1 C1 N2 113.1(5) . . ?
 N1 C1 H1 123.4 . . ?
 C27 C22 N5 108.9(5) . . ?
 C23 C22 N5 130.6(5) . . ?
 C23 C22 C27 120.4(5) . . ?
 N6 C21 H21 123.6 . . ?
 N5 C21 N6 112.8(5) . . ?
 N5 C21 H21 123.6 . . ?
 C40 C39 N12 118.3(5) . . ?
 C40 C39 C38 122.4(5) . . ?
 C38 C39 N12 119.3(5) . . ?
 C49 C50 H50 122.6 . . ?
 C49 C50 C51 114.9(5) . . ?
 C51 C50 H50 122.6 . . ?
 C39 C40 H40 120.8 . . ?
 C39 C40 C35 118.5(5) . . ?
 C35 C40 H40 120.8 . . ?
 C40 C35 N8 119.2(5) . . ?
 C36 C35 N8 119.7(5) . . ?
 C36 C35 C40 121.1(5) . . ?
 C7 C6 H6 121.7 . . ?
 C5 C6 C7 116.5(6) . . ?
 C5 C6 H6 121.7 . . ?
 N11 C48 N12 112.6(5) . . ?
 N11 C48 H48 123.7 . . ?
 N12 C48 H48 123.7 . . ?
 C3 C4 H4 119.4 . . ?
 C3 C4 C5 121.2(6) . . ?
 C5 C4 H4 119.4 . . ?
 C34 C33 H33 122.1 . . ?
 C32 C33 C34 115.8(6) . . ?
 C32 C33 H33 122.1 . . ?
 C6 C5 C4 122.5(6) . . ?
 C6 C5 H5 118.7 . . ?
 C4 C5 H5 118.7 . . ?
 C54 C53 H53 121.3 . . ?
 C52 C53 C54 117.5(5) . . ?
 C52 C53 H53 121.3 . . ?
 N4 C14 H14 123.7 . . ?
 N3 C14 N4 112.5(5) . . ?
 N3 C14 H14 123.7 . . ?
 C15 C20 N3 108.8(5) . . ?
 C19 C20 N3 130.1(5) . . ?
 C19 C20 C15 121.1(5) . . ?
 C29 C30 H30 121.9 . . ?
 C31 C30 C29 116.2(6) . . ?
 C31 C30 H30 121.9 . . ?
 C36 C37 N10 118.2(5) . . ?
 C38 C37 N10 120.0(5) . . ?
 C38 C37 C36 121.7(5) . . ?
 C50 C51 H51 118.6 . . ?
 C52 C51 C50 122.8(5) . . ?
 C52 C51 H51 118.6 . . ?
 C22 C23 H23 121.3 . . ?
 C24 C23 C22 117.4(5) . . ?
 C24 C23 H23 121.3 . . ?
 C35 C36 C37 118.7(5) . . ?
 C35 C36 H36 120.7 . . ?
 C37 C36 H36 120.7 . . ?
 C53 C52 C51 121.0(5) . . ?
 C53 C52 H52 119.5 . . ?
 C51 C52 H52 119.5 . . ?
 N9 C47 C46 129.6(6) . . ?
 N9 C47 C42 110.3(5) . . ?
 C42 C47 C46 120.1(6) . . ?
 C23 C24 H24 119.0 . . ?
 C23 C24 C25 122.0(6) . . ?
 C25 C24 H24 119.0 . . ?
 C47 C46 H46 121.8 . . ?
 C45 C46 C47 116.3(6) . . ?
 C45 C46 H46 121.8 . . ?
 C30 C31 H31 118.9 . . ?
 C30 C31 C32 122.2(6) . . ?
 C32 C31 H31 118.9 . . ?
 C33 C32 C31 122.3(6) . . ?
 C33 C32 H32 118.8 . . ?
 C31 C32 H32 118.8 . . ?
 C39 C38 H38 121.2 . . ?
 C37 C38 C39 117.6(5) . . ?
 C37 C38 H38 121.2 . . ?
 C15 C16 H16 122.1 . . ?
 C17 C16 C15 115.7(5) . . ?
 C17 C16 H16 122.1 . . ?
 C27 C26 H26 121.6 . . ?
 C27 C26 C25 116.9(5) . . ?
 C25 C26 H26 121.6 . . ?
 N9 C41 N10 112.4(5) . . ?
 N9 C41 H41 123.8 . . ?
 N10 C41 H41 123.8 . . ?
 C24 C25 H25 119.6 . . ?
 C26 C25 C24 120.9(6) . . ?
 C26 C25 H25 119.6 . . ?
 C20 C19 H19 121.6 . . ?
 C20 C19 C18 116.8(5) . . ?
 C18 C19 H19 121.6 . . ?
 C42 C43 H43 121.4 . . ?
 C44 C43 H43 121.4 . . ?
 C44 C43 C42 117.3(6) . . ?
 C47 C42 N10 104.1(5) . . ?
 C43 C42 N10 132.6(5) . . ?
 C43 C42 C47 123.2(5) . . ?
 C19 C18 H18 119.4 . . ?
 C17 C18 C19 121.3(6) . . ?
 C17 C18 H18 119.4 . . ?
 C16 C17 C18 123.2(6) . . ?
 C16 C17 H17 118.4 . . ?
 C18 C17 H17 118.4 . . ?
 C46 C45 H45 118.9 . . ?
 C46 C45 C44 122.1(6) . . ?
 C44 C45 H45 118.9 . . ?
 C43 C44 C45 121.0(6) . . ?
 C43 C44 H44 119.5 . . ?
 C45 C44 H44 119.5 . . ?
 H2A O2 H2B 104.5 . . ?
 H1A O1 H1B 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'

