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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_squeeze_(ZnCl2(1))6-A

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C186 H126 Cl12 N18 Zn6, 6(C H4 O), 3(C6 H4 Cl2)'
_chemical_formula_sum            'C210 H162 Cl18 N18 O6 Zn6'
_chemical_formula_weight         4064.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.744(2)
_cell_length_b                   35.744(2)
_cell_length_c                   23.9081(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     26453(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2782
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      66.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.765
_exptl_crystal_F_000             5256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.973
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49363
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         68.447
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10603
_reflns_number_gt                6980
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0239P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10603
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_restrained_S_all      0.799
_refine_ls_shift/su_max          0.002
_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 0.34236(2) 1.01754(2) 0.14918(2) 0.05145(6) Uani 1 1 d . . . . .
Cl1 Cl 0.39139(2) 1.06500(2) 0.09113(2) 0.06204(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29672(2) 1.02763(2) 0.20127(2) 0.06122(11) Uani 1 1 d . . . . .
N1 N 0.30515(5) 0.96250(5) 0.10462(5) 0.0524(3) Uani 1 1 d . . . . .
N2 N 0.18252(4) 0.82102(5) 0.04824(5) 0.0546(3) Uani 1 1 d . . . . .
N3 N 0.04308(5) 0.70993(5) 0.13183(5) 0.0541(3) Uani 1 1 d . . . . .
C1 C 0.30742(6) 0.95988(6) 0.04929(6) 0.0570(4) Uani 1 1 d . . . . .
H1A H 0.3291 0.9843 0.0298 0.068 Uiso 1 1 calc R U . . .
C2 C 0.28014(6) 0.92389(6) 0.01894(6) 0.0569(4) Uani 1 1 d . . . . .
H2A H 0.2831 0.9238 -0.0205 0.068 Uiso 1 1 calc R U . . .
C3 C 0.24844(5) 0.88782(6) 0.04589(6) 0.0518(4) Uani 1 1 d . . . . .
C4 C 0.24613(7) 0.89033(6) 0.10389(6) 0.0712(6) Uani 1 1 d . . . . .
H4A H 0.2250 0.8663 0.1246 0.085 Uiso 1 1 calc R U . . .
C5 C 0.27462(6) 0.92785(6) 0.13088(6) 0.0684(5) Uani 1 1 d . . . . .
H5A H 0.2724 0.9291 0.1703 0.082 Uiso 1 1 calc R U . . .
C6 C 0.21578(5) 0.84846(6) 0.01661(6) 0.0526(4) Uani 1 1 d . . . . .
C7 C 0.21846(5) 0.84110(6) -0.04041(6) 0.0536(4) Uani 1 1 d . . . . .
H7A H 0.2430 0.8608 -0.0616 0.064 Uiso 1 1 calc R U . . .
C8 C 0.18500(6) 0.80481(6) -0.06582(6) 0.0552(4) Uani 1 1 d . . . . .
C9 C 0.15018(6) 0.77672(6) -0.03262(6) 0.0560(4) Uani 1 1 d . . . . .
H9A H 0.1266 0.7517 -0.0485 0.067 Uiso 1 1 calc R U . . .
C10 C 0.15034(6) 0.78579(6) 0.02440(6) 0.0540(4) Uani 1 1 d . . . . .
C11 C 0.07441(6) 0.74918(6) 0.14630(6) 0.0628(5) Uani 1 1 d . . . . .
H11A H 0.0723 0.7607 0.1812 0.075 Uiso 1 1 calc R U . . .
C12 C 0.10949(6) 0.77372(6) 0.11322(6) 0.0657(5) Uani 1 1 d . . . . .
H12A H 0.1311 0.8016 0.1254 0.079 Uiso 1 1 calc R U . . .
C13 C 0.11359(6) 0.75788(6) 0.06158(6) 0.0545(4) Uani 1 1 d . . . . .
C14 C 0.08145(6) 0.71719(6) 0.04716(6) 0.0577(4) Uani 1 1 d . . . . .
H14A H 0.0830 0.7048 0.0127 0.069 Uiso 1 1 calc R U . . .
C15 C 0.04685(6) 0.69417(6) 0.08248(6) 0.0572(4) Uani 1 1 d . . . . .
H15A H 0.0249 0.6661 0.0715 0.069 Uiso 1 1 calc R U . . .
C16 C 0.18447(6) 0.79597(6) -0.12675(6) 0.0554(4) Uani 1 1 d . . . . .
C17 C 0.22210(6) 0.80589(6) -0.15563(6) 0.0617(5) Uani 1 1 d . . . . .
H17A H 0.2492 0.8198 -0.1369 0.074 Uiso 1 1 calc R U . . .
C18 C 0.22000(6) 0.79541(6) -0.21228(6) 0.0616(5) Uani 1 1 d . . . . .
H18A H 0.2458 0.8020 -0.2315 0.074 Uiso 1 1 calc R U . . .
C19 C 0.18117(6) 0.77568(6) -0.24100(6) 0.0548(4) Uani 1 1 d . . . . .
C20 C 0.14394(6) 0.76703(5) -0.21188(6) 0.0539(4) Uani 1 1 d . . . . .
H20A H 0.1170 0.7542 -0.2309 0.065 Uiso 1 1 calc R U . . .
C21 C 0.14560(6) 0.77676(5) -0.15566(6) 0.0533(4) Uani 1 1 d . . . . .
H21A H 0.1197 0.7702 -0.1365 0.064 Uiso 1 1 calc R U . . .
C22 C 0.17935(6) 0.76568(6) -0.30213(6) 0.0571(4) Uani 1 1 d . . . . .
C23 C 0.14636(6) 0.72590(6) -0.32521(6) 0.0545(4) Uani 1 1 d . . . . .
C24 C 0.11606(6) 0.69056(6) -0.29313(6) 0.0588(4) Uani 1 1 d . . . . .
H24A H 0.1174 0.6926 -0.2535 0.071 Uiso 1 1 calc R U . . .
C25 C 0.08494(7) 0.65372(6) -0.31757(7) 0.0665(5) Uani 1 1 d . . . . .
H25A H 0.0648 0.6306 -0.2948 0.080 Uiso 1 1 calc R U . . .
C26 C 0.08216(7) 0.64950(7) -0.37664(7) 0.0692(5) Uani 1 1 d . . . . .
H26A H 0.0598 0.6240 -0.3935 0.083 Uiso 1 1 calc R U . . .
C27 C 0.11133(7) 0.68177(7) -0.40849(7) 0.0692(5) Uani 1 1 d . . . . .
H27A H 0.1096 0.6786 -0.4480 0.083 Uiso 1 1 calc R U . . .
C28 C 0.14458(7) 0.72043(6) -0.38495(6) 0.0627(5) Uani 1 1 d . . . . .
C29 C 0.17623(7) 0.75354(7) -0.41825(6) 0.0711(6) Uani 1 1 d . . . . .
H29A H 0.1748 0.7502 -0.4577 0.085 Uiso 1 1 calc R U . . .
C30 C 0.20865(7) 0.78991(7) -0.39550(7) 0.0749(6) Uani 1 1 d . . . . .
H30A H 0.2305 0.8111 -0.4188 0.090 Uiso 1 1 calc R U . . .
C31 C 0.21000(7) 0.79647(6) -0.33649(7) 0.0691(5) Uani 1 1 d . . . . .
H31A H 0.2324 0.8225 -0.3208 0.083 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
Zn1 N1 2.0391(13) . ?
Zn1 N3 2.0510(13) 14_455 ?
Zn1 Cl1 2.2140(5) . ?
Zn1 Cl2 2.2204(5) . ?
N1 C5 1.329(2) . ?
N1 C1 1.3316(18) . ?
N2 C6 1.335(2) . ?
N2 C10 1.336(2) . ?
N3 C11 1.331(2) . ?
N3 C15 1.3428(19) . ?
N3 Zn1 2.0511(13) 15 ?
C1 C2 1.370(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.379(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C6 1.480(2) . ?
C4 C5 1.373(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.4007(19) . ?
C7 C8 1.390(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.392(2) . ?
C8 C16 1.4886(19) . ?
C9 C10 1.4005(19) . ?
C9 H9A 0.9500 . ?
C10 C13 1.483(2) . ?
C11 C12 1.366(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.372(2) . ?
C14 C15 1.379(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.388(2) . ?
C16 C17 1.391(2) . ?
C17 C18 1.397(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(2) . ?
C19 C22 1.4984(19) . ?
C20 C21 1.382(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C31 1.371(2) . ?
C22 C23 1.428(2) . ?
C23 C24 1.410(2) . ?
C23 C28 1.439(2) . ?
C24 C25 1.359(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.418(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.340(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.413(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.406(3) . ?
C29 C30 1.350(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.427(2) . ?
C30 H30A 0.9500 . ?
C31 H31A 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
N1 Zn1 N3 103.10(6) . 14_455 ?
N1 Zn1 Cl1 107.24(4) . . ?
N3 Zn1 Cl1 104.52(4) 14_455 . ?
N1 Zn1 Cl2 105.78(4) . . ?
N3 Zn1 Cl2 107.74(4) 14_455 . ?
Cl1 Zn1 Cl2 126.27(2) . . ?
C5 N1 C1 117.02(15) . . ?
C5 N1 Zn1 119.20(10) . . ?
C1 N1 Zn1 123.60(12) . . ?
C6 N2 C10 118.79(12) . . ?
C11 N3 C15 117.54(14) . . ?
C11 N3 Zn1 120.14(10) . 15 ?
C15 N3 Zn1 122.32(12) . 15 ?
N1 C1 C2 123.51(16) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 119.80(13) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 116.86(16) . . ?
C2 C3 C6 123.85(13) . . ?
C4 C3 C6 119.18(15) . . ?
C5 C4 C3 119.41(17) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 123.40(14) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C7 122.20(15) . . ?
N2 C6 C3 114.84(12) . . ?
C7 C6 C3 122.92(15) . . ?
C8 C7 C6 119.54(15) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 117.76(13) . . ?
C7 C8 C16 122.65(15) . . ?
C9 C8 C16 119.55(15) . . ?
C8 C9 C10 119.31(16) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 122.37(15) . . ?
N2 C10 C13 115.70(13) . . ?
C9 C10 C13 121.86(15) . . ?
N3 C11 C12 123.01(15) . . ?
N3 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C13 120.01(17) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 116.73(15) . . ?
C14 C13 C10 123.57(14) . . ?
C12 C13 C10 119.63(16) . . ?
C13 C14 C15 120.28(14) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
N3 C15 C14 122.41(16) . . ?
N3 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
C21 C16 C17 118.70(14) . . ?
C21 C16 C8 119.72(15) . . ?
C17 C16 C8 121.58(16) . . ?
C16 C17 C18 119.82(16) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 121.54(16) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 117.94(14) . . ?
C18 C19 C22 121.21(15) . . ?
C20 C19 C22 120.80(15) . . ?
C21 C20 C19 120.95(16) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C16 121.02(16) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C31 C22 C23 119.88(14) . . ?
C31 C22 C19 118.09(16) . . ?
C23 C22 C19 122.02(15) . . ?
C24 C23 C22 124.31(13) . . ?
C24 C23 C28 117.13(16) . . ?
C22 C23 C28 118.52(16) . . ?
C25 C24 C23 121.60(15) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C24 C25 C26 120.73(19) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 119.42(18) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 121.84(16) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C29 C28 C27 121.81(15) . . ?
C29 C28 C23 119.04(17) . . ?
C27 C28 C23 119.15(17) . . ?
C30 C29 C28 121.66(15) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 119.91(18) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C22 C31 C30 120.84(18) . . ?
C22 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.029

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.012 -0.010 -0.001 16399.7 6000.0
_platon_squeeze_details          
;
this equates to 3 dichloro-benzene and 6 MeOH molecules per formula
unit
;
# start Validation Reply Form
_vrf_CHEMW03_squeeze_ZnCl216-A   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is a consequence of using SQUEEZE; solvent in the formula
 has been removed.
;
_vrf_PLAT015_squeeze_ZnCl216-A   
;
PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ...      Please Do ! 
RESPONSE: With the hkl record the file was too large
to upload to CSD. This has been reported to the CSD but
they had no answer.
;
_vrf_PLAT051_squeeze_ZnCl216-A   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      23.82 %     
RESPONSE: This is a consequence of using SQUEEZE.
;
# end Validation Reply Form

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 992575'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_squeeze_(ZnCl2(2))4

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H56 Cl8 N12 Zn4, 5(C H4 O), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C125 H84 Cl12 F20 N12 O5 Zn4'
_chemical_formula_weight         2901.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

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

_cell_length_a                   23.6145(15)
_cell_length_b                   23.6145(15)
_cell_length_c                   16.4568(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9177.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3326
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      40.98

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.722
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
This crystal was very weakly diffracting. Low angle data was reasonably
intense but high angle data was difficult to obtain even with very long
exposures. As much data was extracted from this difficult crystal as
was possible.
Ellipsoids on the peripheral ring are elongated due to disorder, likely
related to the high symmetry space group. It is possible to model this as
disordered over three positions, however the model needs strong restraints
to be stable, most atoms are npd and the disorder is very messy. Therefore
this structure is best represented without the disorder modelled and with
large thermal ellipsoids. 
These ellipsoids cause numerous checkcif errors as does the weak data.
The program SQUEEZE was applied as no solvent molecules could be identified
in the void space, possibly due to data quality, disorder, or incompatibility
with the high symmetry space group.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75018
_diffrn_reflns_av_unetI/netI     0.1946
_diffrn_reflns_av_R_equivalents  0.2237
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.646
_diffrn_reflns_theta_max         68.860
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8428
_reflns_number_gt                3283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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. 

Restraints employed to stablise the structure and regulate
irregular ellipsoids:
flat c19 c22 c23 c24 c25 c26 c27 f1 f2 f3 f4 f5
isor 0.04 c17 c20 c24 c25 c26 c27
isor 0.03 c8 c18 
isor 0.02 c2 c9 c19 c22
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0702P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.57(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8428
_refine_ls_number_parameters     344
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.30420(3) 0.17312(3) 0.99925(5) 0.0661(2) Uani 1 1 d . . . . .
Cl1 Cl 0.33455(10) 0.10817(8) 1.08651(9) 0.0934(7) Uani 1 1 d . . . . .
Cl2 Cl 0.23253(8) 0.16016(10) 0.91402(9) 0.0938(7) Uani 1 1 d . . . . .
N1 N 0.2894(2) 0.2420(2) 1.0706(3) 0.085(2) Uani 1 1 d . . . . .
C1 C 0.3055(3) 0.2469(3) 1.1467(3) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.3247 0.2152 1.1691 0.091 Uiso 1 1 calc R U . . .
C2 C 0.2986(3) 0.2897(2) 1.1950(4) 0.075(2) Uani 1 1 d . U . . .
H2A H 0.3127 0.2883 1.2490 0.090 Uiso 1 1 calc R U . . .
C3 C 0.2696(4) 0.3391(3) 1.1664(3) 0.094(3) Uani 1 1 d . . . . .
C4 C 0.2477(4) 0.3341(4) 1.0878(4) 0.106(3) Uani 1 1 d . . . . .
H4A H 0.2228 0.3626 1.0680 0.127 Uiso 1 1 calc R U . . .
C5 C 0.2607(3) 0.2905(3) 1.0396(4) 0.075(2) Uani 1 1 d . . . . .
H5A H 0.2506 0.2918 0.9837 0.090 Uiso 1 1 calc R U . . .
C6 C 0.2585(4) 0.3886(3) 1.2154(4) 0.115(3) Uani 1 1 d . . . . .
N2 N 0.2463(3) 0.4352(2) 1.1747(3) 0.102(3) Uani 1 1 d . . . . .
C10 C 0.2366(4) 0.4856(3) 1.2139(4) 0.103(3) Uani 1 1 d . . . . .
C9 C 0.2274(4) 0.4833(3) 1.3008(4) 0.136(4) Uani 1 1 d . U . . .
H9A H 0.2144 0.5161 1.3288 0.163 Uiso 1 1 calc R U . . .
C8 C 0.2374(5) 0.4330(3) 1.3440(4) 0.136(4) Uani 1 1 d . U . . .
C7 C 0.2530(5) 0.3859(3) 1.3019(4) 0.151(5) Uani 1 1 d . . . . .
H7A H 0.2602 0.3514 1.3297 0.181 Uiso 1 1 calc R U . . .
C13 C 0.2208(4) 0.5373(4) 1.1691(3) 0.116(4) Uani 1 1 d . . . . .
C12 C 0.1984(5) 0.5838(4) 1.1959(4) 0.152(5) Uani 1 1 d . . . . .
H12A H 0.1912 0.5857 1.2526 0.182 Uiso 1 1 calc R U . . .
C11 C 0.1843(4) 0.6301(3) 1.1513(3) 0.113(4) Uani 1 1 d . . . . .
H11A H 0.1672 0.6621 1.1763 0.135 Uiso 1 1 calc R U . . .
N3 N 0.1951(2) 0.6298(2) 1.0703(2) 0.0718(18) Uani 1 1 d . . . . .
C15 C 0.2131(4) 0.5813(3) 1.0399(4) 0.120(4) Uani 1 1 d . . . . .
H15A H 0.2138 0.5787 0.9823 0.144 Uiso 1 1 calc R U . . .
C14 C 0.2307(4) 0.5347(3) 1.0807(4) 0.144(4) Uani 1 1 d . . . . .
H14A H 0.2480 0.5032 1.0547 0.172 Uiso 1 1 calc R U . . .
C16 C 0.2384(5) 0.4339(3) 1.4344(4) 0.165(5) Uani 1 1 d . . . . .
C17 C 0.2090(7) 0.4765(4) 1.4761(4) 0.279(8) Uani 1 1 d . U . . .
H17A H 0.1857 0.5022 1.4468 0.335 Uiso 1 1 calc R U . . .
C18 C 0.2137(8) 0.4816(5) 1.5628(5) 0.284(8) Uani 1 1 d . U . . .
H18A H 0.2043 0.5159 1.5899 0.340 Uiso 1 1 calc R U . . .
C19 C 0.2318(4) 0.4361(4) 1.6040(4) 0.179(5) Uani 1 1 d . U . . .
C20 C 0.2628(6) 0.3945(4) 1.5649(5) 0.224(7) Uani 1 1 d . U . . .
H20A H 0.2860 0.3686 1.5937 0.268 Uiso 1 1 calc R U . . .
C21 C 0.2578(7) 0.3930(4) 1.4792(5) 0.291(8) Uani 1 1 d . . . . .
H21A H 0.2696 0.3593 1.4524 0.349 Uiso 1 1 calc R U . . .
C22 C 0.2239(3) 0.4352(4) 1.6963(5) 0.203(6) Uani 1 1 d . U . . .
C23 C 0.2250(4) 0.4828(5) 1.7391(5) 0.261(7) Uani 1 1 d . . . . .
C24 C 0.2208(9) 0.4916(5) 1.8211(6) 0.305(9) Uani 1 1 d . U . . .
C25 C 0.2164(7) 0.4419(6) 1.8598(5) 0.252(8) Uani 1 1 d . U . . .
C26 C 0.2044(8) 0.3855(5) 1.8306(6) 0.276(8) Uani 1 1 d . U . . .
C27 C 0.2085(8) 0.3896(5) 1.7392(5) 0.273(8) Uani 1 1 d . U . . .
F1 F 0.2352(4) 0.5353(3) 1.6990(3) 0.283(5) Uani 1 1 d . . . . .
F2 F 0.2269(5) 0.5353(3) 1.8610(3) 0.307(6) Uani 1 1 d . . . . .
F3 F 0.2142(4) 0.4442(3) 1.9466(3) 0.306(5) Uani 1 1 d . . . . .
F4 F 0.2027(5) 0.3412(3) 1.8647(3) 0.307(6) Uani 1 1 d . . . . .
F5 F 0.2105(5) 0.3382(3) 1.7055(3) 0.356(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. 
;

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 N3 2.003(5) 4_657 ?
Zn1 N1 2.036(5) . ?
Zn1 Cl2 2.219(2) . ?
Zn1 Cl1 2.2200(19) . ?
N1 C1 1.314(7) . ?
N1 C5 1.426(8) . ?
C1 C2 1.294(8) . ?
C2 C3 1.432(9) . ?
C3 C4 1.398(9) . ?
C3 C6 1.445(10) . ?
C4 C5 1.336(9) . ?
C6 N2 1.319(9) . ?
C6 C7 1.430(9) . ?
N2 C10 1.374(8) . ?
C10 C9 1.448(9) . ?
C10 C13 1.473(10) . ?
C9 C8 1.406(10) . ?
C8 C7 1.361(10) . ?
C8 C16 1.487(9) . ?
C13 C12 1.298(11) . ?
C13 C14 1.474(9) . ?
C12 C11 1.358(10) . ?
C11 N3 1.358(7) . ?
N3 C15 1.320(8) . ?
N3 Zn1 2.003(5) 3_567 ?
C15 C14 1.354(10) . ?
C16 C21 1.300(12) . ?
C16 C17 1.402(13) . ?
C17 C18 1.436(11) . ?
C18 C19 1.342(14) . ?
C19 C20 1.383(13) . ?
C19 C22 1.530(10) . ?
C20 C21 1.414(12) . ?
C22 C23 1.327(14) . ?
C22 C27 1.339(14) . ?
C23 C24 1.369(12) . ?
C23 F1 1.425(12) . ?
C24 F2 1.231(13) . ?
C24 C25 1.340(16) . ?
C25 F3 1.430(9) . ?
C25 C26 1.442(16) . ?
C26 F4 1.187(13) . ?
C26 C27 1.510(12) . ?
C27 F5 1.336(11) . ?

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
N3 Zn1 N1 104.9(2) 4_657 . ?
N3 Zn1 Cl2 105.58(14) 4_657 . ?
N1 Zn1 Cl2 110.12(17) . . ?
N3 Zn1 Cl1 107.28(16) 4_657 . ?
N1 Zn1 Cl1 103.52(16) . . ?
Cl2 Zn1 Cl1 124.04(9) . . ?
C1 N1 C5 114.1(5) . . ?
C1 N1 Zn1 124.9(5) . . ?
C5 N1 Zn1 121.1(4) . . ?
C2 C1 N1 128.1(6) . . ?
C1 C2 C3 119.6(6) . . ?
C4 C3 C2 114.4(6) . . ?
C4 C3 C6 121.2(7) . . ?
C2 C3 C6 124.2(6) . . ?
C5 C4 C3 121.9(7) . . ?
C4 C5 N1 121.1(6) . . ?
N2 C6 C7 121.5(7) . . ?
N2 C6 C3 115.6(6) . . ?
C7 C6 C3 122.4(7) . . ?
C6 N2 C10 121.4(6) . . ?
N2 C10 C9 117.1(6) . . ?
N2 C10 C13 121.7(6) . . ?
C9 C10 C13 119.2(6) . . ?
C8 C9 C10 120.4(7) . . ?
C7 C8 C9 118.6(6) . . ?
C7 C8 C16 121.2(7) . . ?
C9 C8 C16 119.7(6) . . ?
C8 C7 C6 119.7(7) . . ?
C12 C13 C10 129.3(6) . . ?
C12 C13 C14 115.8(7) . . ?
C10 C13 C14 114.8(7) . . ?
C13 C12 C11 126.7(7) . . ?
N3 C11 C12 118.7(7) . . ?
C15 N3 C11 116.0(5) . . ?
C15 N3 Zn1 122.9(4) . 3_567 ?
C11 N3 Zn1 120.5(5) . 3_567 ?
N3 C15 C14 128.0(6) . . ?
C15 C14 C13 114.1(7) . . ?
C21 C16 C17 115.4(7) . . ?
C21 C16 C8 124.2(8) . . ?
C17 C16 C8 119.5(7) . . ?
C16 C17 C18 120.6(11) . . ?
C19 C18 C17 117.3(10) . . ?
C18 C19 C20 120.2(8) . . ?
C18 C19 C22 118.2(8) . . ?
C20 C19 C22 121.2(8) . . ?
C19 C20 C21 116.0(10) . . ?
C16 C21 C20 125.2(10) . . ?
C23 C22 C27 113.9(8) . . ?
C23 C22 C19 120.9(9) . . ?
C27 C22 C19 124.6(8) . . ?
C22 C23 C24 130.6(11) . . ?
C22 C23 F1 119.5(7) . . ?
C24 C23 F1 109.7(10) . . ?
F2 C24 C25 119.4(9) . . ?
F2 C24 C23 130.1(11) . . ?
C25 C24 C23 109.9(11) . . ?
C24 C25 F3 116.3(10) . . ?
C24 C25 C26 131.7(10) . . ?
F3 C25 C26 111.1(10) . . ?
F4 C26 C25 131.5(10) . . ?
F4 C26 C27 121.9(10) . . ?
C25 C26 C27 105.1(10) . . ?
F5 C27 C22 120.2(9) . . ?
F5 C27 C26 111.0(9) . . ?
C22 C27 C26 126.5(10) . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.056


# SQUEEZE RESULTS (APPEND TO CIF) 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.013 1647.1 634.5
2 0.000 0.500 -0.025 852.5 311.4
3 0.500 0.500 -0.013 1647.0 633.5
4 0.500 1.000 -0.003 852.5 309.4
_platon_squeeze_details          
; 
this equates to 2dichloro-benzene and 5MeOH molecules per formula
 unit
;
# start Validation Reply Form
_vrf_CHEMW03_squeeze_ZnCl224     
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is a consequence of using SQUEEZE; solvent
molecules removed.
;
_vrf_RINTA01_squeeze_ZnCl224     
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is a consequence of using SQUEEZE
;
_vrf_PLAT015_squeeze_ZnCl224     
;
PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ...      Please Do ! 
RESPONSE: The file was too large with the hkl data to upload
to the CSD; CSD did not have an answer to assist.
;
_vrf_PLAT051_squeeze_ZnCl224     
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      22.45 %     
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
_vrf_PLAT020_squeeze_ZnCl224     
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.224       
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
_vrf_PLAT026_squeeze_ZnCl224     
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         39 %     
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
_vrf_PLAT213_squeeze_ZnCl224     
;
PROBLEM: Atom F3              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
_vrf_PLAT230_squeeze_ZnCl224     
;
PROBLEM: Hirshfeld Test Diff for    N1     --  C5      ..        9.5 su    
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
_vrf_PLAT241_squeeze_ZnCl224     
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        C17 Check 
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
_vrf_PLAT242_squeeze_ZnCl224     
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C16 Check 
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
_vrf_PLAT250_squeeze_ZnCl224     
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        6.9 Note  
RESPONSE: see comments in the CHECKCIF OUTPUT details in cif file
;
# end Validation Reply Form

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 992577'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sv44

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C31 H21 I2 N3 Zn), C H Cl3'
_chemical_formula_sum            'C63 H43 Cl3 I4 N6 Zn2'
_chemical_formula_weight         1628.76

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9652(10)
_cell_length_b                   16.3097(12)
_cell_length_c                   24.4444(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.698(2)
_cell_angle_gamma                90.00
_cell_volume                     5963.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9243
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      28.37

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86490
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11089
_reflns_number_gt                8572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+62.1900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         11089
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.38536(5) 0.27876(5) 0.29072(3) 0.01693(18) Uani 1 1 d . . .
I1A I 0.47301(3) 0.14983(3) 0.26819(2) 0.02947(13) Uani 1 1 d . . .
I2A I 0.47355(3) 0.40824(3) 0.31624(2) 0.02572(13) Uani 1 1 d . . .
N1A N 0.2983(4) 0.2546(4) 0.3516(2) 0.0181(12) Uani 1 1 d . . .
N2A N 0.1774(4) 0.2072(3) 0.5343(2) 0.0164(12) Uani 1 1 d . . .
N3A N 0.2989(4) 0.2051(3) 0.7248(2) 0.0168(12) Uani 1 1 d . . .
C1A C 0.2368(4) 0.1948(4) 0.3470(3) 0.0175(15) Uani 1 1 d . . .
H1AA H 0.2318 0.1654 0.3134 0.021 Uiso 1 1 calc R . .
C2A C 0.1807(5) 0.1739(4) 0.3883(3) 0.0194(15) Uani 1 1 d . . .
H2AA H 0.1371 0.1321 0.3830 0.023 Uiso 1 1 calc R . .
C3A C 0.1890(4) 0.2151(4) 0.4380(3) 0.0154(14) Uani 1 1 d . . .
C4A C 0.2533(5) 0.2775(4) 0.4432(3) 0.0211(16) Uani 1 1 d . . .
H4AA H 0.2610 0.3069 0.4766 0.025 Uiso 1 1 calc R . .
C5A C 0.3048(5) 0.2952(4) 0.3995(3) 0.0206(15) Uani 1 1 d . . .
H5AA H 0.3472 0.3383 0.4030 0.025 Uiso 1 1 calc R . .
C6A C 0.1360(4) 0.1931(4) 0.4859(3) 0.0153(14) Uani 1 1 d . . .
C7A C 0.0508(4) 0.1590(4) 0.4806(3) 0.0147(14) Uani 1 1 d . . .
H7AA H 0.0242 0.1494 0.4454 0.018 Uiso 1 1 calc R . .
C8A C 0.0051(4) 0.1392(4) 0.5279(3) 0.0159(14) Uani 1 1 d . . .
C9A C 0.0472(4) 0.1538(4) 0.5782(3) 0.0162(14) Uani 1 1 d . . .
H9AA H 0.0178 0.1416 0.6111 0.019 Uiso 1 1 calc R . .
C10A C 0.1342(4) 0.1871(4) 0.5798(3) 0.0152(14) Uani 1 1 d . . .
C11A C 0.3324(5) 0.2106(4) 0.6747(3) 0.0202(15) Uani 1 1 d . . .
H11A H 0.3951 0.2182 0.6717 0.024 Uiso 1 1 calc R . .
C12A C 0.2814(4) 0.2059(4) 0.6278(3) 0.0189(15) Uani 1 1 d . . .
H12A H 0.3081 0.2100 0.5931 0.023 Uiso 1 1 calc R . .
C13A C 0.1890(4) 0.1948(4) 0.6314(3) 0.0143(14) Uani 1 1 d . . .
C14A C 0.1543(5) 0.1891(5) 0.6829(3) 0.0225(16) Uani 1 1 d . . .
H14A H 0.0917 0.1828 0.6870 0.027 Uiso 1 1 calc R . .
C15A C 0.2106(5) 0.1925(5) 0.7281(3) 0.0222(16) Uani 1 1 d . . .
H15A H 0.1861 0.1857 0.7632 0.027 Uiso 1 1 calc R . .
C16A C -0.0834(4) 0.0984(4) 0.5233(3) 0.0170(14) Uani 1 1 d . . .
C17A C -0.1019(4) 0.0463(4) 0.4795(3) 0.0173(15) Uani 1 1 d . . .
H17A H -0.0579 0.0377 0.4528 0.021 Uiso 1 1 calc R . .
C18A C -0.1833(4) 0.0070(4) 0.4741(3) 0.0164(14) Uani 1 1 d . . .
H18A H -0.1946 -0.0281 0.4437 0.020 Uiso 1 1 calc R . .
C19A C -0.2495(4) 0.0179(4) 0.5125(3) 0.0181(15) Uani 1 1 d . . .
C20A C -0.2310(5) 0.0703(4) 0.5560(3) 0.0210(16) Uani 1 1 d . . .
H20A H -0.2756 0.0795 0.5821 0.025 Uiso 1 1 calc R . .
C21A C -0.1492(5) 0.1095(4) 0.5625(3) 0.0206(15) Uani 1 1 d . . .
H21A H -0.1376 0.1437 0.5934 0.025 Uiso 1 1 calc R . .
C22A C -0.3345(4) -0.0284(4) 0.5086(3) 0.0172(14) Uani 1 1 d . . .
C23A C -0.3833(4) -0.0392(4) 0.4575(3) 0.0190(15) Uani 1 1 d . . .
C24A C -0.3607(5) 0.0005(5) 0.4080(3) 0.0243(16) Uani 1 1 d . . .
H24A H -0.3109 0.0366 0.4079 0.029 Uiso 1 1 calc R . .
C25A C -0.4097(5) -0.0124(5) 0.3604(3) 0.0324(19) Uani 1 1 d . . .
H25A H -0.3934 0.0147 0.3278 0.039 Uiso 1 1 calc R . .
C26A C -0.4846(5) -0.0661(5) 0.3596(3) 0.033(2) Uani 1 1 d . . .
H26A H -0.5170 -0.0765 0.3263 0.039 Uiso 1 1 calc R . .
C27A C -0.5093(5) -0.1022(5) 0.4064(4) 0.033(2) Uani 1 1 d . . .
H27A H -0.5604 -0.1367 0.4057 0.040 Uiso 1 1 calc R . .
C28A C -0.4615(5) -0.0904(4) 0.4569(3) 0.0247(17) Uani 1 1 d . . .
C29A C -0.4905(5) -0.1239(5) 0.5067(4) 0.0289(19) Uani 1 1 d . . .
H29A H -0.5433 -0.1562 0.5064 0.035 Uiso 1 1 calc R . .
C30A C -0.4455(5) -0.1115(5) 0.5546(3) 0.0271(18) Uani 1 1 d . . .
H30A H -0.4666 -0.1345 0.5875 0.033 Uiso 1 1 calc R . .
C31A C -0.3667(4) -0.0637(4) 0.5552(3) 0.0205(16) Uani 1 1 d . . .
H31A H -0.3349 -0.0557 0.5890 0.025 Uiso 1 1 calc R . .
Zn1B Zn 0.13327(5) 0.68011(5) 0.19193(3) 0.02020(19) Uani 1 1 d . . .
I1B I 0.07102(4) 0.53626(4) 0.17674(2) 0.04165(17) Uani 1 1 d . . .
I2B I 0.01931(3) 0.79688(4) 0.19721(2) 0.03622(15) Uani 1 1 d . . .
N1B N 0.2165(4) 0.6807(4) 0.2599(2) 0.0198(13) Uani 1 1 d . . .
N2B N 0.3354(4) 0.7066(3) 0.4493(2) 0.0160(12) Uani 1 1 d . . .
N3B N 0.2190(4) 0.7880(4) 0.6305(2) 0.0189(13) Uani 1 1 d . . .
C1B C 0.2705(5) 0.6163(4) 0.2714(3) 0.0210(16) Uani 1 1 d . . .
H1BA H 0.2701 0.5713 0.2467 0.025 Uiso 1 1 calc R . .
C2B C 0.3261(5) 0.6130(4) 0.3172(3) 0.0216(16) Uani 1 1 d . . .
H2BA H 0.3639 0.5670 0.3236 0.026 Uiso 1 1 calc R . .
C3B C 0.3261(4) 0.6784(4) 0.3542(3) 0.0170(14) Uani 1 1 d . . .
C4B C 0.2696(5) 0.7440(5) 0.3423(3) 0.0275(18) Uani 1 1 d . . .
H4BA H 0.2671 0.7891 0.3667 0.033 Uiso 1 1 calc R . .
C5B C 0.2174(5) 0.7436(5) 0.2951(3) 0.0259(17) Uani 1 1 d . . .
H5BA H 0.1804 0.7897 0.2872 0.031 Uiso 1 1 calc R . .
C6B C 0.3779(5) 0.6756(4) 0.4063(3) 0.0177(15) Uani 1 1 d . . .
C7B C 0.4629(4) 0.6395(4) 0.4109(3) 0.0176(15) Uani 1 1 d . . .
H7BA H 0.4917 0.6198 0.3794 0.021 Uiso 1 1 calc R . .
C8B C 0.5043(4) 0.6331(4) 0.4626(3) 0.0154(14) Uani 1 1 d . . .
C9B C 0.4584(4) 0.6633(4) 0.5071(3) 0.0153(14) Uani 1 1 d . . .
H9BA H 0.4841 0.6589 0.5430 0.018 Uiso 1 1 calc R . .
C10B C 0.3751(4) 0.6998(4) 0.4990(3) 0.0139(14) Uani 1 1 d . . .
C11B C 0.1831(5) 0.7737(4) 0.5806(3) 0.0214(16) Uani 1 1 d . . .
H11B H 0.1208 0.7825 0.5748 0.026 Uiso 1 1 calc R . .
C12B C 0.2318(5) 0.7469(4) 0.5376(3) 0.0203(15) Uani 1 1 d . . .
H12B H 0.2037 0.7390 0.5026 0.024 Uiso 1 1 calc R . .
C13B C 0.3231(4) 0.7313(4) 0.5454(3) 0.0155(14) Uani 1 1 d . . .
C14B C 0.3606(5) 0.7475(4) 0.5970(3) 0.0215(16) Uani 1 1 d . . .
H14B H 0.4228 0.7392 0.6038 0.026 Uiso 1 1 calc R . .
C15B C 0.3081(5) 0.7753(5) 0.6381(3) 0.0229(16) Uani 1 1 d . . .
H15B H 0.3350 0.7861 0.6731 0.027 Uiso 1 1 calc R . .
C16B C 0.5922(4) 0.5915(4) 0.4714(3) 0.0163(14) Uani 1 1 d . . .
C17B C 0.6598(5) 0.5962(4) 0.4337(3) 0.0188(15) Uani 1 1 d . . .
H17B H 0.6498 0.6253 0.4004 0.023 Uiso 1 1 calc R . .
C18B C 0.7420(5) 0.5587(4) 0.4441(3) 0.0210(16) Uani 1 1 d . . .
H18B H 0.7884 0.5654 0.4188 0.025 Uiso 1 1 calc R . .
C19B C 0.7576(4) 0.5114(4) 0.4910(3) 0.0160(14) Uani 1 1 d . . .
C20B C 0.6882(4) 0.5048(4) 0.5276(3) 0.0180(15) Uani 1 1 d . . .
H20B H 0.6965 0.4724 0.5596 0.022 Uiso 1 1 calc R . .
C21B C 0.6080(4) 0.5445(4) 0.5182(3) 0.0168(14) Uani 1 1 d . . .
H21B H 0.5624 0.5397 0.5442 0.020 Uiso 1 1 calc R . .
C22B C 0.8434(4) 0.4672(4) 0.5004(3) 0.0185(15) Uani 1 1 d . . .
C23B C 0.8847(4) 0.4597(4) 0.5540(3) 0.0192(15) Uani 1 1 d . . .
C24B C 0.8570(5) 0.5027(5) 0.6007(3) 0.0246(17) Uani 1 1 d . . .
H24B H 0.8090 0.5406 0.5971 0.030 Uiso 1 1 calc R . .
C25B C 0.8975(5) 0.4914(5) 0.6507(3) 0.0311(19) Uani 1 1 d . . .
H25B H 0.8774 0.5214 0.6813 0.037 Uiso 1 1 calc R . .
C26B C 0.9690(6) 0.4355(6) 0.6576(4) 0.041(2) Uani 1 1 d . . .
H26B H 0.9948 0.4255 0.6929 0.049 Uiso 1 1 calc R . .
C27B C 1.0005(5) 0.3961(5) 0.6131(3) 0.0312(19) Uani 1 1 d . . .
H27B H 1.0504 0.3604 0.6175 0.037 Uiso 1 1 calc R . .
C28B C 0.9608(5) 0.4071(4) 0.5609(3) 0.0245(16) Uani 1 1 d . . .
C29B C 0.9982(5) 0.3700(4) 0.5139(3) 0.0241(17) Uani 1 1 d . . .
H29B H 1.0494 0.3360 0.5183 0.029 Uiso 1 1 calc R . .
C30B C 0.9621(5) 0.3823(5) 0.4636(3) 0.0262(17) Uani 1 1 d . . .
H30B H 0.9897 0.3594 0.4326 0.031 Uiso 1 1 calc R . .
C31B C 0.8826(5) 0.4295(4) 0.4567(3) 0.0224(16) Uani 1 1 d . . .
H31B H 0.8559 0.4352 0.4211 0.027 Uiso 1 1 calc R . .
C100 C -0.1900(10) 0.0137(9) 0.7717(6) 0.031(3) Uani 0.55 1 d P A 1
H10A H -0.1310 0.0365 0.7844 0.037 Uiso 0.55 1 calc PR A 1
Cl1 Cl -0.1938(6) -0.0884(13) 0.7915(8) 0.039(3) Uani 0.55 1 d P A 1
Cl2 Cl -0.2736(7) 0.0703(8) 0.8028(5) 0.067(3) Uani 0.55 1 d P A 1
Cl3 Cl -0.1972(4) 0.0226(4) 0.6999(3) 0.0512(15) Uani 0.55 1 d P A 1
C200 C -0.2783(13) 0.0054(12) 0.7713(7) 0.034(4) Uani 0.45 1 d P B 2
H20C H -0.3442 -0.0035 0.7728 0.041 Uiso 0.45 1 calc PR B 2
Cl4 Cl -0.2216(8) -0.0891(14) 0.7927(9) 0.030(2) Uani 0.45 1 d P B 2
Cl5 Cl -0.2504(9) 0.0847(9) 0.8123(6) 0.048(3) Uani 0.45 1 d P B 2
Cl6 Cl -0.2510(7) 0.0229(5) 0.7026(3) 0.062(2) Uani 0.45 1 d P B 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
Zn1A N1A 2.045(6) . ?
Zn1A N3A 2.053(6) 4_565 ?
Zn1A I1A 2.5473(9) . ?
Zn1A I2A 2.5576(9) . ?
N1A C1A 1.344(9) . ?
N1A C5A 1.345(9) . ?
N2A C6A 1.339(8) . ?
N2A C10A 1.341(9) . ?
N3A C11A 1.341(9) . ?
N3A C15A 1.343(9) . ?
N3A Zn1A 2.053(6) 4_566 ?
C1A C2A 1.376(10) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.390(9) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.403(10) . ?
C3A C6A 1.479(9) . ?
C4A C5A 1.367(10) . ?
C4A H4AA 0.9500 . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.394(9) . ?
C7A C8A 1.397(9) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.386(9) . ?
C8A C16A 1.483(9) . ?
C9A C10A 1.411(9) . ?
C9A H9AA 0.9500 . ?
C10A C13A 1.489(9) . ?
C11A C12A 1.360(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.400(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(9) . ?
C14A C15A 1.371(10) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.389(9) . ?
C16A C21A 1.405(10) . ?
C17A C18A 1.381(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.395(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.386(10) . ?
C19A C22A 1.480(9) . ?
C20A C21A 1.386(10) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C31A 1.377(10) . ?
C22A C23A 1.440(10) . ?
C23A C24A 1.421(10) . ?
C23A C28A 1.436(10) . ?
C24A C25A 1.373(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.423(12) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.348(12) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.421(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.415(11) . ?
C29A C30A 1.349(11) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.414(10) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
Zn1B N1B 2.048(6) . ?
Zn1B N3B 2.070(6) 4_575 ?
Zn1B I1B 2.5476(10) . ?
Zn1B I2B 2.5623(10) . ?
N1B C5B 1.338(9) . ?
N1B C1B 1.350(9) . ?
N2B C10B 1.342(8) . ?
N2B C6B 1.344(9) . ?
N3B C11B 1.339(9) . ?
N3B C15B 1.357(9) . ?
N3B Zn1B 2.070(6) 4_576 ?
C1B C2B 1.378(10) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.397(10) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.389(10) . ?
C3B C6B 1.472(9) . ?
C4B C5B 1.374(10) . ?
C4B H4BA 0.9500 . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.403(9) . ?
C7B C8B 1.394(9) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.392(9) . ?
C8B C16B 1.491(9) . ?
C9B C10B 1.390(9) . ?
C9B H9BA 0.9500 . ?
C10B C13B 1.485(9) . ?
C11B C12B 1.368(10) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.398(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.392(9) . ?
C14B C15B 1.371(10) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.391(10) . ?
C16B C21B 1.392(9) . ?
C17B C18B 1.389(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.396(10) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.394(10) . ?
C19B C22B 1.485(9) . ?
C20B C21B 1.377(9) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C31B 1.379(10) . ?
C22B C23B 1.437(10) . ?
C23B C24B 1.413(10) . ?
C23B C28B 1.432(10) . ?
C24B C25B 1.360(11) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.412(12) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.360(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.404(11) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.426(11) . ?
C29B C30B 1.343(11) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.424(10) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C100 Cl1 1.73(3) . ?
C100 Cl2 1.747(18) . ?
C100 Cl3 1.760(16) . ?
C100 H10A 1.0000 . ?
C200 Cl5 1.68(2) . ?
C200 Cl6 1.76(2) . ?
C200 Cl4 1.83(3) . ?
C200 H20C 1.0000 . ?

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
N1A Zn1A N3A 101.3(2) . 4_565 ?
N1A Zn1A I1A 109.96(17) . . ?
N3A Zn1A I1A 104.63(16) 4_565 . ?
N1A Zn1A I2A 108.46(16) . . ?
N3A Zn1A I2A 113.22(16) 4_565 . ?
I1A Zn1A I2A 117.97(3) . . ?
C1A N1A C5A 117.5(6) . . ?
C1A N1A Zn1A 121.8(5) . . ?
C5A N1A Zn1A 120.5(5) . . ?
C6A N2A C10A 118.0(6) . . ?
C11A N3A C15A 117.4(6) . . ?
C11A N3A Zn1A 117.7(5) . 4_566 ?
C15A N3A Zn1A 124.8(5) . 4_566 ?
N1A C1A C2A 123.3(6) . . ?
N1A C1A H1AA 118.4 . . ?
C2A C1A H1AA 118.4 . . ?
C1A C2A C3A 118.8(6) . . ?
C1A C2A H2AA 120.6 . . ?
C3A C2A H2AA 120.6 . . ?
C2A C3A C4A 118.3(6) . . ?
C2A C3A C6A 122.6(6) . . ?
C4A C3A C6A 119.1(6) . . ?
C5A C4A C3A 118.8(6) . . ?
C5A C4A H4AA 120.6 . . ?
C3A C4A H4AA 120.6 . . ?
N1A C5A C4A 123.3(7) . . ?
N1A C5A H5AA 118.4 . . ?
C4A C5A H5AA 118.4 . . ?
N2A C6A C7A 123.2(6) . . ?
N2A C6A C3A 114.5(6) . . ?
C7A C6A C3A 122.3(6) . . ?
C6A C7A C8A 119.0(6) . . ?
C6A C7A H7AA 120.5 . . ?
C8A C7A H7AA 120.5 . . ?
C9A C8A C7A 118.2(6) . . ?
C9A C8A C16A 121.7(6) . . ?
C7A C8A C16A 120.0(6) . . ?
C8A C9A C10A 119.1(6) . . ?
C8A C9A H9AA 120.5 . . ?
C10A C9A H9AA 120.5 . . ?
N2A C10A C9A 122.5(6) . . ?
N2A C10A C13A 114.5(6) . . ?
C9A C10A C13A 122.7(6) . . ?
N3A C11A C12A 123.3(6) . . ?
N3A C11A H11A 118.3 . . ?
C12A C11A H11A 118.3 . . ?
C11A C12A C13A 119.1(6) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A H12A 120.4 . . ?
C14A C13A C12A 117.7(6) . . ?
C14A C13A C10A 123.8(6) . . ?
C12A C13A C10A 118.5(6) . . ?
C15A C14A C13A 119.6(7) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
N3A C15A C14A 122.7(7) . . ?
N3A C15A H15A 118.6 . . ?
C14A C15A H15A 118.6 . . ?
C17A C16A C21A 118.5(6) . . ?
C17A C16A C8A 119.2(6) . . ?
C21A C16A C8A 122.2(6) . . ?
C18A C17A C16A 120.8(6) . . ?
C18A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
C17A C18A C19A 121.2(6) . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A H18A 119.4 . . ?
C20A C19A C18A 117.7(6) . . ?
C20A C19A C22A 121.0(6) . . ?
C18A C19A C22A 121.2(6) . . ?
C19A C20A C21A 121.9(7) . . ?
C19A C20A H20A 119.1 . . ?
C21A C20A H20A 119.1 . . ?
C20A C21A C16A 119.8(7) . . ?
C20A C21A H21A 120.1 . . ?
C16A C21A H21A 120.1 . . ?
C31A C22A C23A 119.1(6) . . ?
C31A C22A C19A 118.8(6) . . ?
C23A C22A C19A 122.1(6) . . ?
C24A C23A C28A 118.0(6) . . ?
C24A C23A C22A 123.7(6) . . ?
C28A C23A C22A 118.2(7) . . ?
C25A C24A C23A 121.1(7) . . ?
C25A C24A H24A 119.4 . . ?
C23A C24A H24A 119.4 . . ?
C24A C25A C26A 120.5(8) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C27A C26A C25A 119.4(7) . . ?
C27A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C26A C27A C28A 122.3(8) . . ?
C26A C27A H27A 118.8 . . ?
C28A C27A H27A 118.8 . . ?
C29A C28A C27A 122.3(7) . . ?
C29A C28A C23A 119.1(7) . . ?
C27A C28A C23A 118.5(7) . . ?
C30A C29A C28A 122.1(7) . . ?
C30A C29A H29A 119.0 . . ?
C28A C29A H29A 119.0 . . ?
C29A C30A C31A 119.1(7) . . ?
C29A C30A H30A 120.4 . . ?
C31A C30A H30A 120.4 . . ?
C22A C31A C30A 122.3(7) . . ?
C22A C31A H31A 118.8 . . ?
C30A C31A H31A 118.8 . . ?
N1B Zn1B N3B 102.3(2) . 4_575 ?
N1B Zn1B I1B 109.50(17) . . ?
N3B Zn1B I1B 110.95(16) 4_575 . ?
N1B Zn1B I2B 110.19(17) . . ?
N3B Zn1B I2B 106.11(17) 4_575 . ?
I1B Zn1B I2B 116.80(4) . . ?
C5B N1B C1B 118.0(6) . . ?
C5B N1B Zn1B 121.3(5) . . ?
C1B N1B Zn1B 120.7(5) . . ?
C10B N2B C6B 118.0(6) . . ?
C11B N3B C15B 117.7(6) . . ?
C11B N3B Zn1B 117.7(5) . 4_576 ?
C15B N3B Zn1B 124.5(5) . 4_576 ?
N1B C1B C2B 122.9(7) . . ?
N1B C1B H1BA 118.6 . . ?
C2B C1B H1BA 118.6 . . ?
C1B C2B C3B 119.0(6) . . ?
C1B C2B H2BA 120.5 . . ?
C3B C2B H2BA 120.5 . . ?
C4B C3B C2B 117.6(6) . . ?
C4B C3B C6B 120.4(6) . . ?
C2B C3B C6B 121.7(6) . . ?
C5B C4B C3B 120.0(7) . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
N1B C5B C4B 122.5(7) . . ?
N1B C5B H5BA 118.7 . . ?
C4B C5B H5BA 118.7 . . ?
N2B C6B C7B 122.9(6) . . ?
N2B C6B C3B 114.6(6) . . ?
C7B C6B C3B 122.4(6) . . ?
C8B C7B C6B 118.8(6) . . ?
C8B C7B H7BA 120.6 . . ?
C6B C7B H7BA 120.6 . . ?
C9B C8B C7B 117.7(6) . . ?
C9B C8B C16B 120.2(6) . . ?
C7B C8B C16B 122.0(6) . . ?
C10B C9B C8B 120.1(6) . . ?
C10B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
N2B C10B C9B 122.4(6) . . ?
N2B C10B C13B 115.8(6) . . ?
C9B C10B C13B 121.8(6) . . ?
N3B C11B C12B 123.2(6) . . ?
N3B C11B H11B 118.4 . . ?
C12B C11B H11B 118.4 . . ?
C11B C12B C13B 119.7(6) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
C14B C13B C12B 117.1(6) . . ?
C14B C13B C10B 123.5(6) . . ?
C12B C13B C10B 119.5(6) . . ?
C15B C14B C13B 120.2(6) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
N3B C15B C14B 122.2(6) . . ?
N3B C15B H15B 118.9 . . ?
C14B C15B H15B 118.9 . . ?
C17B C16B C21B 117.8(6) . . ?
C17B C16B C8B 122.4(6) . . ?
C21B C16B C8B 119.7(6) . . ?
C18B C17B C16B 120.7(7) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C17B C18B C19B 121.4(7) . . ?
C17B C18B H18B 119.3 . . ?
C19B C18B H18B 119.3 . . ?
C20B C19B C18B 117.3(6) . . ?
C20B C19B C22B 121.4(6) . . ?
C18B C19B C22B 121.3(6) . . ?
C21B C20B C19B 121.3(7) . . ?
C21B C20B H20B 119.4 . . ?
C19B C20B H20B 119.4 . . ?
C20B C21B C16B 121.4(6) . . ?
C20B C21B H21B 119.3 . . ?
C16B C21B H21B 119.3 . . ?
C31B C22B C23B 119.2(6) . . ?
C31B C22B C19B 118.8(6) . . ?
C23B C22B C19B 121.9(6) . . ?
C24B C23B C28B 117.0(7) . . ?
C24B C23B C22B 124.5(6) . . ?
C28B C23B C22B 118.5(7) . . ?
C25B C24B C23B 121.7(7) . . ?
C25B C24B H24B 119.2 . . ?
C23B C24B H24B 119.2 . . ?
C24B C25B C26B 120.7(8) . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C27B C26B C25B 119.3(8) . . ?
C27B C26B H26B 120.3 . . ?
C25B C26B H26B 120.3 . . ?
C26B C27B C28B 121.3(8) . . ?
C26B C27B H27B 119.4 . . ?
C28B C27B H27B 119.4 . . ?
C27B C28B C29B 120.8(7) . . ?
C27B C28B C23B 119.8(7) . . ?
C29B C28B C23B 119.3(7) . . ?
C30B C29B C28B 121.2(7) . . ?
C30B C29B H29B 119.4 . . ?
C28B C29B H29B 119.4 . . ?
C29B C30B C31B 120.1(7) . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C22B C31B C30B 121.5(7) . . ?
C22B C31B H31B 119.3 . . ?
C30B C31B H31B 119.3 . . ?
Cl1 C100 Cl2 110.9(10) . . ?
Cl1 C100 Cl3 110.9(10) . . ?
Cl2 C100 Cl3 111.6(10) . . ?
Cl1 C100 H10A 107.8 . . ?
Cl2 C100 H10A 107.8 . . ?
Cl3 C100 H10A 107.8 . . ?
Cl5 C200 Cl6 112.6(12) . . ?
Cl5 C200 Cl4 111.9(12) . . ?
Cl6 C200 Cl4 106.9(13) . . ?
Cl5 C200 H20C 108.5 . . ?
Cl6 C200 H20C 108.5 . . ?
Cl4 C200 H20C 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.173
_database_code_depnum_ccdc_archive 'CCDC 992579'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_squeeze_(ZnCl2(1))6-P

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C186 H126 Cl12 N18 Zn6, 2(C H4 O), 3(C6 H4 Cl2)'
_chemical_formula_sum            'C206 H146 Cl18 N18 O2 Zn6'
_chemical_formula_weight         3959.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   70.6015(18)
_cell_length_b                   70.6015(18)
_cell_length_c                   23.9920(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     103568(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      4.34
_cell_measurement_theta_max      65.55

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.762
_exptl_crystal_F_000             21024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.000
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 Crystals lost solvent very rapidly, and diffraction was weak
 due to the large unit cell. These were very difficult crystals
 to measure and this dataset was considerably better than 
 numerous other attempts.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            207036
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_av_R_equivalents  0.1874
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_k_min       -83
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.251
_diffrn_reflns_theta_max         68.986
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             42281
_reflns_number_gt                20632
_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. 

Restraints employed to stablise the structure and regulate
irregular ellipsoids:
simu 0.01 n1 c1
simu 0.01 n4 c32
simu 0.01 c3 c4
simu 0.01 c6 c7
simu 0.009 c59 c54 c55 c56
simu 0.001 c54 c55
simu 0.01 c89 c90 c91
simu 0.01 c101 c102
simu 0.005 c123 c124

;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1720P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         42281
_refine_ls_number_parameters     1339
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1199
_refine_ls_wR_factor_ref         0.3228
_refine_ls_wR_factor_gt          0.2869
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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 -0.00870(2) 0.32946(2) 0.83977(3) 0.03719(15) Uani 1 1 d . . . . .
Cl1 Cl -0.01803(2) 0.34997(2) 0.79039(5) 0.0464(3) Uani 1 1 d . . . . .
Cl2 Cl -0.03068(2) 0.30230(2) 0.89572(5) 0.0461(3) Uani 1 1 d . . . . .
Zn2 Zn 0.15618(2) 0.51544(2) 0.81735(2) 0.03482(15) Uani 1 1 d . . . . .
Cl3 Cl 0.13011(2) 0.51520(2) 0.76371(5) 0.0416(3) Uani 1 1 d . . . . .
Cl4 Cl 0.18035(2) 0.54311(2) 0.86953(5) 0.0401(3) Uani 1 1 d . . . . .
Zn3 Zn 0.32010(2) 0.49607(2) 0.84710(2) 0.03490(15) Uani 1 1 d . . . . .
Cl5 Cl 0.34786(2) 0.50008(2) 0.79467(5) 0.0428(3) Uani 1 1 d . . . . .
Cl6 Cl 0.32166(2) 0.52226(2) 0.90276(5) 0.0440(3) Uani 1 1 d . . . . .
N1 N 0.01861(6) 0.35000(6) 0.88611(14) 0.0308(9) Uani 1 1 d . U . . .
N2 N 0.08553(7) 0.41705(6) 0.94740(14) 0.0406(11) Uani 1 1 d . . . . .
N3 N 0.13857(7) 0.48941(6) 0.86811(15) 0.0381(10) Uani 1 1 d . . . . .
N4 N 0.17354(6) 0.50541(6) 0.77096(17) 0.0398(10) Uani 1 1 d . U . . .
N5 N 0.22817(6) 0.48521(7) 0.71271(16) 0.0407(11) Uani 1 1 d . . . . .
N6 N 0.29475(6) 0.48892(7) 0.79514(15) 0.0376(10) Uani 1 1 d . . . . .
N7 N 0.31100(6) 0.46945(6) 0.89353(15) 0.0380(10) Uani 1 1 d . . . . .
N8 N 0.30341(6) 0.39911(6) 0.95587(16) 0.0339(9) Uani 1 1 d . . . . .
N9 N 0.32886(6) 0.35060(6) 0.87819(16) 0.0373(10) Uani 1 1 d . . . . .
C1 C 0.01960(8) 0.34768(8) 0.9382(2) 0.0441(14) Uani 1 1 d . U . . .
H1A H 0.0081 0.3351 0.9555 0.053 Uiso 1 1 calc R U . . .
C2 C 0.03653(7) 0.36257(7) 0.97086(17) 0.0330(11) Uani 1 1 d . . . . .
H2A H 0.0364 0.3602 1.0099 0.040 Uiso 1 1 calc R U . . .
C3 C 0.05403(7) 0.38122(7) 0.94672(17) 0.0336(11) Uani 1 1 d . U . . .
C4 C 0.05296(10) 0.38300(9) 0.8896(2) 0.0509(15) Uani 1 1 d . U . . .
H4A H 0.0647 0.3946 0.8699 0.061 Uiso 1 1 calc R U . . .
C5 C 0.03425(9) 0.36746(8) 0.8611(2) 0.0452(15) Uani 1 1 d . . . . .
H5A H 0.0328 0.3696 0.8225 0.054 Uiso 1 1 calc R U . . .
C6 C 0.07249(7) 0.39837(7) 0.97715(19) 0.0356(11) Uani 1 1 d . U . . .
C7 C 0.07590(7) 0.39728(7) 1.03488(17) 0.0348(12) Uani 1 1 d . U . . .
H7A H 0.0672 0.3841 1.0549 0.042 Uiso 1 1 calc R U . . .
C8 C 0.09191(8) 0.41553(7) 1.06187(19) 0.0386(12) Uani 1 1 d . . . . .
C9 C 0.10493(8) 0.43445(8) 1.0311(2) 0.0409(12) Uani 1 1 d . . . . .
H9A H 0.1157 0.4474 1.0488 0.049 Uiso 1 1 calc R U . . .
C10 C 0.10167(8) 0.43391(7) 0.97190(18) 0.0360(11) Uani 1 1 d . . . . .
C11 C 0.14624(9) 0.48796(9) 0.91935(19) 0.0475(14) Uani 1 1 d . . . . .
H11A H 0.1598 0.4998 0.9318 0.057 Uiso 1 1 calc R U . . .
C12 C 0.13513(9) 0.46999(8) 0.95395(19) 0.0435(14) Uani 1 1 d . . . . .
H12A H 0.1412 0.4692 0.9887 0.052 Uiso 1 1 calc R U . . .
C13 C 0.11538(9) 0.45354(8) 0.93699(19) 0.0473(16) Uani 1 1 d . . . . .
C14 C 0.10656(8) 0.45484(8) 0.8858(2) 0.0460(14) Uani 1 1 d . . . . .
H14A H 0.0925 0.4437 0.8741 0.055 Uiso 1 1 calc R U . . .
C15 C 0.11943(9) 0.47326(8) 0.85262(18) 0.0438(14) Uani 1 1 d . . . . .
H15A H 0.1140 0.4741 0.8170 0.053 Uiso 1 1 calc R U . . .
C16 C 0.09619(8) 0.41594(8) 1.12326(19) 0.0431(13) Uani 1 1 d . . . . .
C17 C 0.10247(7) 0.43499(7) 1.15134(19) 0.0346(11) Uani 1 1 d . . . . .
H17A H 0.1030 0.4472 1.1330 0.042 Uiso 1 1 calc R U . . .
C18 C 0.10827(8) 0.43620(8) 1.2102(2) 0.0426(14) Uani 1 1 d . . . . .
H18A H 0.1139 0.4495 1.2303 0.051 Uiso 1 1 calc R U . . .
C19 C 0.10532(7) 0.41749(8) 1.2355(2) 0.0391(12) Uani 1 1 d . . . . .
C20 C 0.09768(8) 0.39948(8) 1.20859(18) 0.0384(13) Uani 1 1 d . . . . .
H20A H 0.0949 0.3867 1.2285 0.046 Uiso 1 1 calc R U . . .
C21 C 0.09312(10) 0.39762(8) 1.1495(2) 0.0492(15) Uani 1 1 d . . . . .
H21A H 0.0882 0.3842 1.1300 0.059 Uiso 1 1 calc R U . . .
C22 C 0.10970(7) 0.41906(8) 1.29784(17) 0.0340(11) Uani 1 1 d . . . . .
C23 C 0.12995(7) 0.43629(7) 1.3216(2) 0.0375(11) Uani 1 1 d . . . . .
C24 C 0.14748(8) 0.45155(8) 1.2895(2) 0.0399(12) Uani 1 1 d . . . . .
H24A H 0.1463 0.4509 1.2501 0.048 Uiso 1 1 calc R U . . .
C25 C 0.16663(8) 0.46771(8) 1.3138(2) 0.0438(12) Uani 1 1 d . . . . .
H25A H 0.1787 0.4777 1.2917 0.053 Uiso 1 1 calc R U . . .
C26 C 0.16753(9) 0.46881(10) 1.3751(3) 0.0607(17) Uani 1 1 d . . . . .
H26A H 0.1795 0.4807 1.3933 0.073 Uiso 1 1 calc R U . . .
C27 C 0.15172(8) 0.45337(9) 1.4044(2) 0.0506(14) Uani 1 1 d . . . . .
H27A H 0.1534 0.4537 1.4437 0.061 Uiso 1 1 calc R U . . .
C28 C 0.13218(8) 0.43611(8) 1.38083(19) 0.0394(12) Uani 1 1 d . . . . .
C29 C 0.11567(9) 0.41992(9) 1.4141(2) 0.0519(14) Uani 1 1 d . . . . .
H29A H 0.1172 0.4209 1.4535 0.062 Uiso 1 1 calc R U . . .
C30 C 0.09744(10) 0.40275(11) 1.3912(2) 0.0603(18) Uani 1 1 d . . . . .
H30A H 0.0873 0.3908 1.4134 0.072 Uiso 1 1 calc R U . . .
C31 C 0.09414(7) 0.40351(8) 1.33227(18) 0.0376(11) Uani 1 1 d . . . . .
H31A H 0.0806 0.3928 1.3165 0.045 Uiso 1 1 calc R U . . .
C32 C 0.18729(8) 0.50121(8) 0.79286(19) 0.0430(12) Uani 1 1 d . U . . .
H32A H 0.1888 0.5033 0.8321 0.052 Uiso 1 1 calc R U . . .
C33 C 0.20028(7) 0.49420(8) 0.76942(17) 0.0364(11) Uani 1 1 d . . . . .
H33A H 0.2097 0.4909 0.7902 0.044 Uiso 1 1 calc R U . . .
C34 C 0.19814(7) 0.49234(8) 0.7105(2) 0.0378(12) Uani 1 1 d . . . . .
C35 C 0.18327(7) 0.49587(8) 0.6853(2) 0.0409(12) Uani 1 1 d . . . . .
H35A H 0.1806 0.4932 0.6465 0.049 Uiso 1 1 calc R U . . .
C36 C 0.17216(7) 0.50316(7) 0.71485(19) 0.0345(10) Uani 1 1 d . . . . .
H36A H 0.1628 0.5070 0.6954 0.041 Uiso 1 1 calc R U . . .
C37 C 0.21276(7) 0.48475(8) 0.68069(17) 0.0355(12) Uani 1 1 d . . . . .
C38 C 0.21024(8) 0.48011(8) 0.6239(2) 0.0401(12) Uani 1 1 d . . . . .
H38A H 0.1988 0.4800 0.6030 0.048 Uiso 1 1 calc R U . . .
C39 C 0.22524(7) 0.47565(8) 0.59970(18) 0.0360(12) Uani 1 1 d . . . . .
C40 C 0.24154(8) 0.47558(9) 0.6308(2) 0.0455(13) Uani 1 1 d . . . . .
H40A H 0.2518 0.4723 0.6141 0.055 Uiso 1 1 calc R U . . .
C41 C 0.24263(6) 0.48041(7) 0.68776(17) 0.0299(10) Uani 1 1 d . . . . .
C42 C 0.27968(8) 0.49439(10) 0.8127(2) 0.0513(15) Uani 1 1 d . . . . .
H42A H 0.2811 0.5008 0.8483 0.062 Uiso 1 1 calc R U . . .
C43 C 0.26176(8) 0.49035(9) 0.7770(2) 0.0447(13) Uani 1 1 d . . . . .
H43A H 0.2510 0.4936 0.7899 0.054 Uiso 1 1 calc R U . . .
C44 C 0.25993(7) 0.48212(7) 0.72626(19) 0.0330(11) Uani 1 1 d . . . . .
C45 C 0.27479(8) 0.47613(8) 0.7108(2) 0.0418(12) Uani 1 1 d . . . . .
H45A H 0.2731 0.4691 0.6759 0.050 Uiso 1 1 calc R U . . .
C46 C 0.29240(7) 0.48009(8) 0.7449(2) 0.0394(12) Uani 1 1 d . . . . .
H46A H 0.3029 0.4764 0.7321 0.047 Uiso 1 1 calc R U . . .
C47 C 0.22534(8) 0.47119(8) 0.53636(19) 0.0413(13) Uani 1 1 d . . . . .
C48 C 0.24485(8) 0.47995(8) 0.50961(18) 0.0382(12) Uani 1 1 d . . . . .
H48A H 0.2579 0.4895 0.5293 0.046 Uiso 1 1 calc R U . . .
C49 C 0.24620(7) 0.47527(7) 0.45451(19) 0.0361(11) Uani 1 1 d . . . . .
H49A H 0.2600 0.4813 0.4366 0.043 Uiso 1 1 calc R U . . .
C50 C 0.22697(8) 0.46156(8) 0.42507(19) 0.0397(12) Uani 1 1 d . . . . .
C51 C 0.20731(9) 0.45435(10) 0.45037(19) 0.0489(15) Uani 1 1 d . . . . .
H51A H 0.1942 0.4461 0.4296 0.059 Uiso 1 1 calc R U . . .
C52 C 0.20606(8) 0.45897(9) 0.5077(2) 0.0446(14) Uani 1 1 d . . . . .
H52A H 0.1923 0.4538 0.5256 0.054 Uiso 1 1 calc R U . . .
C53 C 0.22773(8) 0.45734(8) 0.36368(18) 0.0402(13) Uani 1 1 d . . . . .
C54 C 0.24258(8) 0.45082(8) 0.3439(2) 0.0448(6) Uani 1 1 d . U . . .
C55 C 0.25640(8) 0.44666(9) 0.3766(2) 0.0465(6) Uani 1 1 d . U . . .
H55A H 0.2559 0.4480 0.4159 0.056 Uiso 1 1 calc R U . . .
C56 C 0.27121(8) 0.44054(8) 0.3538(2) 0.0438(12) Uani 1 1 d . U . . .
H56A H 0.2804 0.4377 0.3771 0.053 Uiso 1 1 calc R U . . .
C57 C 0.27179(8) 0.43881(9) 0.2937(3) 0.0530(14) Uani 1 1 d . . . . .
H57A H 0.2815 0.4349 0.2770 0.064 Uiso 1 1 calc R U . . .
C58 C 0.25832(8) 0.44286(9) 0.2610(2) 0.0488(15) Uani 1 1 d . . . . .
H58A H 0.2588 0.4414 0.2218 0.059 Uiso 1 1 calc R U . . .
C59 C 0.24395(8) 0.44897(7) 0.2827(2) 0.0393(12) Uani 1 1 d . U . . .
C60 C 0.22986(9) 0.45243(9) 0.2484(2) 0.0505(15) Uani 1 1 d . . . . .
H60A H 0.2307 0.4511 0.2092 0.061 Uiso 1 1 calc R U . . .
C61 C 0.21560(10) 0.45750(10) 0.2684(2) 0.0569(17) Uani 1 1 d . . . . .
H61A H 0.2055 0.4587 0.2443 0.068 Uiso 1 1 calc R U . . .
C62 C 0.21556(8) 0.46113(8) 0.32559(19) 0.0416(13) Uani 1 1 d . . . . .
H62A H 0.2065 0.4666 0.3389 0.050 Uiso 1 1 calc R U . . .
C63 C 0.30853(7) 0.46843(8) 0.95108(19) 0.0378(11) Uani 1 1 d . . . . .
H63A H 0.3102 0.4810 0.9701 0.045 Uiso 1 1 calc R U . . .
C64 C 0.30394(8) 0.45051(8) 0.98120(19) 0.0394(12) Uani 1 1 d . . . . .
H64A H 0.3023 0.4506 1.0205 0.047 Uiso 1 1 calc R U . . .
C65 C 0.30154(7) 0.43142(8) 0.9545(2) 0.0388(12) Uani 1 1 d . . . . .
C66 C 0.30324(7) 0.43192(6) 0.89808(18) 0.0295(10) Uani 1 1 d . . . . .
H66A H 0.3014 0.4193 0.8791 0.035 Uiso 1 1 calc R U . . .
C67 C 0.30779(7) 0.45098(7) 0.86630(18) 0.0362(11) Uani 1 1 d . . . . .
H67A H 0.3086 0.4508 0.8268 0.043 Uiso 1 1 calc R U . . .
C68 C 0.29899(7) 0.41248(7) 0.98610(18) 0.0336(11) Uani 1 1 d . . . . .
C69 C 0.29289(8) 0.40834(8) 1.0429(2) 0.0409(12) Uani 1 1 d . . . . .
H69A H 0.2882 0.4171 1.0622 0.049 Uiso 1 1 calc R U . . .
C70 C 0.29377(7) 0.39101(7) 1.07125(18) 0.0340(11) Uani 1 1 d . . . . .
C71 C 0.29869(7) 0.37743(8) 1.0363(2) 0.0427(12) Uani 1 1 d . . . . .
H71A H 0.2987 0.3650 1.0516 0.051 Uiso 1 1 calc R U . . .
C72 C 0.30331(7) 0.38235(7) 0.98232(19) 0.0367(11) Uani 1 1 d . . . . .
C73 C 0.32695(7) 0.36808(8) 0.8606(2) 0.0430(12) Uani 1 1 d . . . . .
H73A H 0.3315 0.3734 0.8238 0.052 Uiso 1 1 calc R U . . .
C74 C 0.31894(9) 0.37810(10) 0.8930(2) 0.0518(15) Uani 1 1 d . . . . .
H74A H 0.3187 0.3906 0.8793 0.062 Uiso 1 1 calc R U . . .
C75 C 0.31129(7) 0.37054(7) 0.94487(19) 0.0322(10) Uani 1 1 d . . . . .
C76 C 0.31197(8) 0.35205(8) 0.9635(2) 0.0416(12) Uani 1 1 d . . . . .
H76A H 0.3064 0.3459 0.9991 0.050 Uiso 1 1 calc R U . . .
C77 C 0.32116(7) 0.34265(8) 0.92825(19) 0.0362(12) Uani 1 1 d . . . . .
H77A H 0.3218 0.3302 0.9410 0.043 Uiso 1 1 calc R U . . .
C78 C 0.28976(7) 0.38723(8) 1.12910(19) 0.0405(11) Uani 1 1 d . . . . .
C79 C 0.27411(8) 0.38907(8) 1.1583(2) 0.0500(12) Uani 1 1 d . . . . .
H79A H 0.2653 0.3937 1.1391 0.060 Uiso 1 1 calc R U . . .
C80 C 0.27052(9) 0.38449(9) 1.2148(2) 0.0503(13) Uani 1 1 d . . . . .
H80A H 0.2596 0.3861 1.2338 0.060 Uiso 1 1 calc R U . . .
C81 C 0.28366(8) 0.37728(8) 1.2444(2) 0.0411(12) Uani 1 1 d . . . . .
C82 C 0.30055(7) 0.37702(7) 1.21560(18) 0.0332(11) Uani 1 1 d . . . . .
H82A H 0.3103 0.3739 1.2353 0.040 Uiso 1 1 calc R U . . .
C83 C 0.30357(7) 0.38124(7) 1.1585(2) 0.0355(11) Uani 1 1 d . . . . .
H83A H 0.3147 0.3801 1.1393 0.043 Uiso 1 1 calc R U . . .
C84 C 0.28046(10) 0.37334(9) 1.3058(2) 0.0521(16) Uani 1 1 d . . . . .
C85 C 0.28119(7) 0.35500(8) 1.32932(19) 0.0380(11) Uani 1 1 d . . . . .
C86 C 0.28194(7) 0.33870(8) 1.2969(2) 0.0397(12) Uani 1 1 d . . . . .
H86A H 0.2814 0.3391 1.2574 0.048 Uiso 1 1 calc R U . . .
C87 C 0.28345(9) 0.32170(9) 1.3243(2) 0.0501(15) Uani 1 1 d . . . . .
H87A H 0.2854 0.3114 1.3032 0.060 Uiso 1 1 calc R U . . .
C88 C 0.28206(9) 0.32005(9) 1.3837(3) 0.0539(16) Uani 1 1 d . . . . .
H88A H 0.2819 0.3079 1.4012 0.065 Uiso 1 1 calc R U . . .
C89 C 0.28098(8) 0.33489(9) 1.4149(2) 0.0474(13) Uani 1 1 d . U . . .
H89A H 0.2808 0.3334 1.4543 0.057 Uiso 1 1 calc R U . . .
C90 C 0.28015(10) 0.35324(10) 1.3910(2) 0.0559(16) Uani 1 1 d . U . . .
C91 C 0.27757(10) 0.36732(10) 1.4225(2) 0.0531(15) Uani 1 1 d . U . . .
H91A H 0.2760 0.3652 1.4617 0.064 Uiso 1 1 calc R U . . .
C92 C 0.27714(13) 0.38602(13) 1.3972(3) 0.074(2) Uani 1 1 d . . . . .
H92A H 0.2761 0.3966 1.4196 0.089 Uiso 1 1 calc R U . . .
C93 C 0.27821(10) 0.38772(10) 1.3410(3) 0.0590(16) Uani 1 1 d . . . . .
H93A H 0.2774 0.3995 1.3246 0.071 Uiso 1 1 calc R U . . .
Zn10 Zn 0.31632(2) 0.48524(2) 0.18044(2) 0.03839(16) Uani 1 1 d . . . . .
Cl10 Cl 0.34154(2) 0.48585(2) 0.23745(5) 0.0459(3) Uani 1 1 d . . . . .
Cl11 Cl 0.29349(2) 0.45658(2) 0.12842(5) 0.0517(4) Uani 1 1 d . . . . .
N101 N 0.29923(7) 0.49566(8) 0.22686(16) 0.0457(11) Uani 1 1 d . . . . .
N102 N 0.24526(6) 0.51654(7) 0.28526(16) 0.0381(10) Uani 1 1 d . . . . .
N103 N 0.17863(6) 0.51073(6) 0.20391(16) 0.0367(10) Uani 1 1 d . . . . .
C101 C 0.30041(7) 0.49763(8) 0.28274(19) 0.0375(11) Uani 1 1 d . U . . .
H10A H 0.3093 0.4933 0.3021 0.045 Uiso 1 1 calc R U . . .
C102 C 0.28966(7) 0.50547(8) 0.3130(2) 0.0387(12) Uani 1 1 d . U . . .
H10B H 0.2923 0.5078 0.3519 0.046 Uiso 1 1 calc R U . . .
C103 C 0.27478(7) 0.51014(8) 0.28729(19) 0.0347(11) Uani 1 1 d . . . . .
C104 C 0.27345(8) 0.50890(8) 0.2290(2) 0.0460(12) Uani 1 1 d . . . . .
H10C H 0.2649 0.5135 0.2089 0.055 Uiso 1 1 calc R U . . .
C105 C 0.28559(7) 0.50029(8) 0.20093(18) 0.0427(11) Uani 1 1 d . . . . .
H10D H 0.2837 0.4978 0.1619 0.051 Uiso 1 1 calc R U . . .
C106 C 0.26099(7) 0.51684(7) 0.31881(17) 0.0342(12) Uani 1 1 d . . . . .
C107 C 0.26278(7) 0.52145(7) 0.37502(19) 0.0319(10) Uani 1 1 d . . . . .
H10E H 0.2745 0.5220 0.3957 0.038 Uiso 1 1 calc R U . . .
C108 C 0.24791(7) 0.52513(8) 0.4008(2) 0.0404(12) Uani 1 1 d . . . . .
C109 C 0.23095(7) 0.52432(7) 0.36767(18) 0.0339(11) Uani 1 1 d . . . . .
H10F H 0.2198 0.5264 0.3840 0.041 Uiso 1 1 calc R U . . .
C110 C 0.23076(6) 0.52048(7) 0.31069(19) 0.0346(10) Uani 1 1 d . . . . .
C111 C 0.19356(7) 0.50663(8) 0.18564(16) 0.0337(11) Uani 1 1 d . . . . .
H11B H 0.1921 0.5006 0.1494 0.040 Uiso 1 1 calc R U . . .
C112 C 0.21181(9) 0.51098(9) 0.2186(2) 0.0490(15) Uani 1 1 d . . . . .
H11C H 0.2230 0.5087 0.2043 0.059 Uiso 1 1 calc R U . . .
C113 C 0.21302(7) 0.51883(7) 0.27335(19) 0.0374(11) Uani 1 1 d . . . . .
C114 C 0.19743(7) 0.52421(8) 0.28908(18) 0.0376(11) Uani 1 1 d . . . . .
H11D H 0.1985 0.5308 0.3243 0.045 Uiso 1 1 calc R U . . .
C115 C 0.18001(8) 0.51996(8) 0.2534(2) 0.0430(12) Uani 1 1 d . . . . .
H11E H 0.1693 0.5236 0.2644 0.052 Uiso 1 1 calc R U . . .
C116 C 0.24726(8) 0.52901(8) 0.46071(19) 0.0413(11) Uani 1 1 d . . . . .
C117 C 0.26733(7) 0.54199(8) 0.48963(18) 0.0399(12) Uani 1 1 d . . . . .
H11F H 0.2810 0.5476 0.4714 0.048 Uiso 1 1 calc R U . . .
C118 C 0.26596(8) 0.54633(9) 0.54812(19) 0.0416(13) Uani 1 1 d . . . . .
H11G H 0.2791 0.5547 0.5684 0.050 Uiso 1 1 calc R U . . .
C119 C 0.24629(8) 0.53880(9) 0.5755(2) 0.0474(13) Uani 1 1 d . . . . .
C120 C 0.22688(7) 0.52486(7) 0.54507(19) 0.0362(11) Uani 1 1 d . . . . .
H12B H 0.2130 0.5186 0.5629 0.043 Uiso 1 1 calc R U . . .
C121 C 0.22824(7) 0.52044(7) 0.48945(17) 0.0331(10) Uani 1 1 d . . . . .
H12C H 0.2151 0.5109 0.4704 0.040 Uiso 1 1 calc R U . . .
C122 C 0.24582(8) 0.54253(10) 0.6337(2) 0.0543(16) Uani 1 1 d . . . . .
C123 C 0.23114(9) 0.54903(8) 0.6567(2) 0.0430(12) Uani 1 1 d . U . . .
C124 C 0.21660(8) 0.55369(7) 0.62496(19) 0.0380(11) Uani 1 1 d . U . . .
H12D H 0.2172 0.5531 0.5855 0.046 Uiso 1 1 calc R U . . .
C125 C 0.20175(9) 0.55895(9) 0.6480(2) 0.0527(16) Uani 1 1 d . . . . .
H12E H 0.1926 0.5619 0.6249 0.063 Uiso 1 1 calc R U . . .
C126 C 0.20057(9) 0.55981(8) 0.7068(3) 0.0504(15) Uani 1 1 d . . . . .
H12F H 0.1896 0.5620 0.7235 0.061 Uiso 1 1 calc R U . . .
C127 C 0.21481(8) 0.55751(8) 0.73883(19) 0.0435(13) Uani 1 1 d . . . . .
H12G H 0.2147 0.5597 0.7779 0.052 Uiso 1 1 calc R U . . .
C128 C 0.23004(8) 0.55196(9) 0.7171(2) 0.0448(14) Uani 1 1 d . . . . .
C129 C 0.24438(10) 0.54858(9) 0.7500(2) 0.0583(15) Uani 1 1 d . . . . .
H12H H 0.2439 0.5499 0.7893 0.070 Uiso 1 1 calc R U . . .
C130 C 0.25857(9) 0.54359(12) 0.7285(2) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.2686 0.5425 0.7527 0.078 Uiso 1 1 calc R U . . .
C131 C 0.25941(8) 0.53990(9) 0.6732(2) 0.0509(13) Uani 1 1 d . . . . .
H13B H 0.2693 0.5354 0.6605 0.061 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
Zn1 N9 2.038(4) 16_556 ?
Zn1 N1 2.064(3) . ?
Zn1 Cl1 2.2107(15) . ?
Zn1 Cl2 2.2161(13) . ?
Zn2 N4 2.028(5) . ?
Zn2 N3 2.030(4) . ?
Zn2 Cl4 2.2276(12) . ?
Zn2 Cl3 2.2384(14) . ?
Zn3 N7 1.995(4) . ?
Zn3 N6 2.027(4) . ?
Zn3 Cl5 2.2243(14) . ?
Zn3 Cl6 2.2385(15) . ?
N1 C1 1.267(6) . ?
N1 C5 1.318(6) . ?
N2 C10 1.306(6) . ?
N2 C6 1.372(6) . ?
N3 C15 1.313(6) . ?
N3 C11 1.368(6) . ?
N4 C32 1.262(7) . ?
N4 C36 1.353(6) . ?
N5 C37 1.319(6) . ?
N5 C41 1.364(7) . ?
N6 C46 1.328(6) . ?
N6 C42 1.367(8) . ?
N7 C67 1.372(6) . ?
N7 C63 1.389(6) . ?
N8 C72 1.339(6) . ?
N8 C68 1.345(6) . ?
N9 C77 1.322(6) . ?
N9 C73 1.373(7) . ?
N9 Zn1 2.038(4) 16_556 ?
C1 C2 1.375(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.403(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(7) . ?
C3 C6 1.456(6) . ?
C4 C5 1.403(7) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.415(6) . ?
C7 C8 1.379(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(6) . ?
C8 C16 1.501(6) . ?
C9 C10 1.435(6) . ?
C9 H9A 0.9500 . ?
C10 C13 1.489(6) . ?
C11 C12 1.385(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.356(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(8) . ?
C14 C15 1.403(7) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.355(8) . ?
C16 C17 1.365(7) . ?
C17 C18 1.460(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.372(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.280(7) . ?
C19 C22 1.520(6) . ?
C20 C21 1.446(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C31 1.374(6) . ?
C22 C23 1.452(6) . ?
C23 C24 1.396(6) . ?
C23 C28 1.431(7) . ?
C24 C25 1.388(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.471(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.308(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.423(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.404(7) . ?
C29 C30 1.367(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.439(7) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.363(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.421(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.339(8) . ?
C34 C37 1.554(7) . ?
C35 C36 1.336(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.391(6) . ?
C38 C39 1.376(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(8) . ?
C39 C47 1.553(6) . ?
C40 C41 1.402(7) . ?
C40 H40A 0.9500 . ?
C41 C44 1.488(6) . ?
C42 C43 1.433(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.326(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.364(8) . ?
C45 C46 1.395(7) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.356(7) . ?
C47 C52 1.377(7) . ?
C48 C49 1.378(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.401(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.359(7) . ?
C50 C53 1.509(6) . ?
C51 C52 1.428(7) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C62 1.369(8) . ?
C53 C54 1.422(9) . ?
C54 C55 1.394(9) . ?
C54 C59 1.480(7) . ?
C55 C56 1.425(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.448(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.369(9) . ?
C57 H57A 0.9500 . ?
C58 C59 1.387(8) . ?
C58 H58A 0.9500 . ?
C59 C60 1.402(8) . ?
C60 C61 1.316(10) . ?
C60 H60A 0.9500 . ?
C61 C62 1.397(7) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.348(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.424(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.357(6) . ?
C65 C68 1.468(7) . ?
C66 C67 1.436(6) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 C69 1.416(6) . ?
C69 C70 1.428(7) . ?
C69 H69A 0.9500 . ?
C70 C78 1.415(6) . ?
C70 C71 1.440(8) . ?
C71 C72 1.339(7) . ?
C71 H71A 0.9500 . ?
C72 C75 1.513(7) . ?
C73 C74 1.351(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.355(7) . ?
C74 H74A 0.9500 . ?
C75 C76 1.403(7) . ?
C76 C77 1.417(8) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 C79 1.369(7) . ?
C78 C83 1.428(7) . ?
C79 C80 1.388(7) . ?
C79 H79A 0.9500 . ?
C80 C81 1.448(8) . ?
C80 H80A 0.9500 . ?
C81 C82 1.387(7) . ?
C81 C84 1.495(7) . ?
C82 C83 1.396(6) . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 C93 1.389(9) . ?
C84 C85 1.437(8) . ?
C85 C86 1.412(7) . ?
C85 C90 1.484(7) . ?
C86 C87 1.418(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.428(8) . ?
C87 H87A 0.9500 . ?
C88 C89 1.321(9) . ?
C88 H88A 0.9500 . ?
C89 C90 1.444(9) . ?
C89 H89A 0.9500 . ?
C90 C91 1.332(10) . ?
C91 C92 1.468(11) . ?
C91 H91A 0.9500 . ?
C92 C93 1.352(9) . ?
C92 H92A 0.9500 . ?
C93 H93A 0.9500 . ?
Zn10 N101 2.031(5) . ?
Zn10 N103 2.071(4) 15 ?
Zn10 Cl10 2.2285(15) . ?
Zn10 Cl11 2.2333(14) . ?
N101 C105 1.317(7) . ?
N101 C101 1.346(6) . ?
N102 C110 1.335(6) . ?
N102 C106 1.363(6) . ?
N103 C111 1.301(7) . ?
N103 C115 1.335(7) . ?
N103 Zn10 2.071(4) 14_455 ?
C101 C102 1.352(8) . ?
C101 H10A 0.9500 . ?
C102 C103 1.392(7) . ?
C102 H10B 0.9500 . ?
C103 C104 1.401(7) . ?
C103 C106 1.485(7) . ?
C104 C105 1.442(7) . ?
C104 H10C 0.9500 . ?
C105 H10D 0.9500 . ?
C106 C107 1.378(6) . ?
C107 C108 1.351(7) . ?
C107 H10E 0.9500 . ?
C108 C109 1.414(7) . ?
C108 C116 1.469(7) . ?
C109 C110 1.393(6) . ?
C109 H10F 0.9500 . ?
C110 C113 1.496(7) . ?
C111 C112 1.409(7) . ?
C111 H11B 0.9500 . ?
C112 C113 1.411(7) . ?
C112 H11C 0.9500 . ?
C113 C114 1.385(8) . ?
C114 C115 1.402(7) . ?
C114 H11D 0.9500 . ?
C115 H11E 0.9500 . ?
C116 C121 1.354(6) . ?
C116 C117 1.425(6) . ?
C117 C118 1.450(6) . ?
C117 H11F 0.9500 . ?
C118 C119 1.380(7) . ?
C118 H11G 0.9500 . ?
C119 C122 1.425(8) . ?
C119 C120 1.425(6) . ?
C120 C121 1.385(6) . ?
C120 H12B 0.9500 . ?
C121 H12C 0.9500 . ?
C122 C131 1.424(8) . ?
C122 C123 1.436(9) . ?
C123 C124 1.442(8) . ?
C123 C128 1.471(7) . ?
C124 C125 1.390(9) . ?
C124 H12D 0.9500 . ?
C125 C126 1.415(8) . ?
C125 H12E 0.9500 . ?
C126 C127 1.338(9) . ?
C126 H12F 0.9500 . ?
C127 C128 1.416(8) . ?
C127 H12G 0.9500 . ?
C128 C129 1.396(9) . ?
C129 C130 1.322(10) . ?
C129 H12H 0.9500 . ?
C130 C131 1.359(7) . ?
C130 H13A 0.9500 . ?
C131 H13B 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
N9 Zn1 N1 99.71(16) 16_556 . ?
N9 Zn1 Cl1 109.56(12) 16_556 . ?
N1 Zn1 Cl1 107.93(12) . . ?
N9 Zn1 Cl2 104.43(11) 16_556 . ?
N1 Zn1 Cl2 106.60(10) . . ?
Cl1 Zn1 Cl2 125.59(6) . . ?
N4 Zn2 N3 102.51(18) . . ?
N4 Zn2 Cl4 106.43(11) . . ?
N3 Zn2 Cl4 108.10(11) . . ?
N4 Zn2 Cl3 108.66(12) . . ?
N3 Zn2 Cl3 102.05(13) . . ?
Cl4 Zn2 Cl3 126.61(6) . . ?
N7 Zn3 N6 106.30(16) . . ?
N7 Zn3 Cl5 106.50(13) . . ?
N6 Zn3 Cl5 107.23(12) . . ?
N7 Zn3 Cl6 107.74(12) . . ?
N6 Zn3 Cl6 104.18(14) . . ?
Cl5 Zn3 Cl6 123.77(5) . . ?
C1 N1 C5 119.7(4) . . ?
C1 N1 Zn1 122.2(3) . . ?
C5 N1 Zn1 117.6(3) . . ?
C10 N2 C6 120.2(4) . . ?
C15 N3 C11 117.6(4) . . ?
C15 N3 Zn2 121.0(3) . . ?
C11 N3 Zn2 121.4(3) . . ?
C32 N4 C36 113.9(4) . . ?
C32 N4 Zn2 121.6(3) . . ?
C36 N4 Zn2 124.5(4) . . ?
C37 N5 C41 116.7(4) . . ?
C46 N6 C42 118.7(4) . . ?
C46 N6 Zn3 124.2(4) . . ?
C42 N6 Zn3 117.1(3) . . ?
C67 N7 C63 117.9(4) . . ?
C67 N7 Zn3 116.9(3) . . ?
C63 N7 Zn3 125.2(3) . . ?
C72 N8 C68 117.6(4) . . ?
C77 N9 C73 117.1(5) . . ?
C77 N9 Zn1 122.5(4) . 16_556 ?
C73 N9 Zn1 120.3(3) . 16_556 ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 115.6(4) . . ?
C4 C3 C6 119.3(4) . . ?
C2 C3 C6 125.1(4) . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.0(5) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
N2 C6 C7 120.7(4) . . ?
N2 C6 C3 115.5(4) . . ?
C7 C6 C3 123.5(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C16 122.8(4) . . ?
C9 C8 C16 118.1(4) . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N2 C10 C9 121.7(4) . . ?
N2 C10 C13 117.4(4) . . ?
C9 C10 C13 120.7(4) . . ?
N3 C11 C12 122.9(4) . . ?
N3 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 C10 122.7(5) . . ?
C14 C13 C10 116.8(4) . . ?
C13 C14 C15 117.1(4) . . ?
C13 C14 H14A 121.5 . . ?
C15 C14 H14A 121.5 . . ?
N3 C15 C14 123.6(4) . . ?
N3 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
C21 C16 C17 122.0(4) . . ?
C21 C16 C8 120.2(5) . . ?
C17 C16 C8 117.8(4) . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 H17A 120.7 . . ?
C18 C17 H17A 120.7 . . ?
C19 C18 C17 118.0(5) . . ?
C19 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 C22 122.6(5) . . ?
C18 C19 C22 116.0(4) . . ?
C19 C20 C21 123.3(5) . . ?
C19 C20 H20A 118.3 . . ?
C21 C20 H20A 118.3 . . ?
C16 C21 C20 116.5(5) . . ?
C16 C21 H21A 121.7 . . ?
C20 C21 H21A 121.7 . . ?
C31 C22 C23 119.5(4) . . ?
C31 C22 C19 118.8(4) . . ?
C23 C22 C19 121.7(4) . . ?
C24 C23 C28 119.6(4) . . ?
C24 C23 C22 123.5(4) . . ?
C28 C23 C22 116.7(4) . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 117.5(4) . . ?
C24 C25 H25A 121.3 . . ?
C26 C25 H25A 121.3 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 123.9(5) . . ?
C26 C27 H27A 118.1 . . ?
C28 C27 H27A 118.1 . . ?
C29 C28 C27 121.7(5) . . ?
C29 C28 C23 121.5(4) . . ?
C27 C28 C23 116.8(4) . . ?
C30 C29 C28 121.6(5) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 117.4(5) . . ?
C29 C30 H30A 121.3 . . ?
C31 C30 H30A 121.3 . . ?
C22 C31 C30 122.8(4) . . ?
C22 C31 H31A 118.6 . . ?
C30 C31 H31A 118.6 . . ?
N4 C32 C33 130.5(5) . . ?
N4 C32 H32A 114.7 . . ?
C33 C32 H32A 114.7 . . ?
C32 C33 C34 112.6(5) . . ?
C32 C33 H33A 123.7 . . ?
C34 C33 H33A 123.7 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 C37 125.0(4) . . ?
C33 C34 C37 115.6(4) . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 N4 123.5(5) . . ?
C35 C36 H36A 118.3 . . ?
N4 C36 H36A 118.3 . . ?
N5 C37 C38 125.6(5) . . ?
N5 C37 C34 113.9(4) . . ?
C38 C37 C34 120.2(4) . . ?
C39 C38 C37 116.5(5) . . ?
C39 C38 H38A 121.8 . . ?
C37 C38 H38A 121.8 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 C47 116.2(5) . . ?
C38 C39 C47 122.8(5) . . ?
C39 C40 C41 118.2(5) . . ?
C39 C40 H40A 120.9 . . ?
C41 C40 H40A 120.9 . . ?
N5 C41 C40 122.1(4) . . ?
N5 C41 C44 113.2(4) . . ?
C40 C41 C44 124.6(5) . . ?
N6 C42 C43 119.6(5) . . ?
N6 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 121.2(5) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 117.6(5) . . ?
C43 C44 C41 120.1(5) . . ?
C45 C44 C41 122.3(4) . . ?
C44 C45 C46 121.6(5) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
N6 C46 C45 121.1(5) . . ?
N6 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
C48 C47 C52 120.7(4) . . ?
C48 C47 C39 118.5(4) . . ?
C52 C47 C39 120.8(4) . . ?
C47 C48 C49 121.4(4) . . ?
C47 C48 H48A 119.3 . . ?
C49 C48 H48A 119.3 . . ?
C48 C49 C50 119.4(4) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 C53 119.5(4) . . ?
C49 C50 C53 120.7(4) . . ?
C50 C51 C52 120.9(4) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C47 C52 C51 118.0(5) . . ?
C47 C52 H52A 121.0 . . ?
C51 C52 H52A 121.0 . . ?
C62 C53 C54 118.4(4) . . ?
C62 C53 C50 121.7(5) . . ?
C54 C53 C50 119.7(5) . . ?
C55 C54 C53 125.9(5) . . ?
C55 C54 C59 117.2(5) . . ?
C53 C54 C59 116.8(5) . . ?
C54 C55 C56 122.9(5) . . ?
C54 C55 H55A 118.5 . . ?
C56 C55 H55A 118.5 . . ?
C55 C56 C57 117.7(5) . . ?
C55 C56 H56A 121.2 . . ?
C57 C56 H56A 121.2 . . ?
C58 C57 C56 120.0(5) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C59 122.9(5) . . ?
C57 C58 H58A 118.6 . . ?
C59 C58 H58A 118.6 . . ?
C58 C59 C60 121.8(5) . . ?
C58 C59 C54 119.3(5) . . ?
C60 C59 C54 118.8(5) . . ?
C61 C60 C59 122.7(5) . . ?
C61 C60 H60A 118.6 . . ?
C59 C60 H60A 118.6 . . ?
C60 C61 C62 118.6(6) . . ?
C60 C61 H61A 120.7 . . ?
C62 C61 H61A 120.7 . . ?
C53 C62 C61 124.2(6) . . ?
C53 C62 H62A 117.9 . . ?
C61 C62 H62A 117.9 . . ?
C64 C63 N7 123.1(5) . . ?
C64 C63 H63A 118.4 . . ?
N7 C63 H63A 118.4 . . ?
C63 C64 C65 120.4(4) . . ?
C63 C64 H64A 119.8 . . ?
C65 C64 H64A 119.8 . . ?
C66 C65 C64 117.2(4) . . ?
C66 C65 C68 120.5(5) . . ?
C64 C65 C68 122.1(4) . . ?
C65 C66 C67 121.9(4) . . ?
C65 C66 H66A 119.0 . . ?
C67 C66 H66A 119.0 . . ?
N7 C67 C66 119.4(4) . . ?
N7 C67 H67A 120.3 . . ?
C66 C67 H67A 120.3 . . ?
N8 C68 C69 121.9(5) . . ?
N8 C68 C65 113.2(4) . . ?
C69 C68 C65 124.9(5) . . ?
C68 C69 C70 119.7(5) . . ?
C68 C69 H69A 120.1 . . ?
C70 C69 H69A 120.1 . . ?
C78 C70 C69 122.5(5) . . ?
C78 C70 C71 122.5(5) . . ?
C69 C70 C71 115.0(4) . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H71A 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C71 C72 N8 125.5(5) . . ?
C71 C72 C75 122.8(5) . . ?
N8 C72 C75 111.5(4) . . ?
C74 C73 N9 123.3(5) . . ?
C74 C73 H73A 118.4 . . ?
N9 C73 H73A 118.4 . . ?
C73 C74 C75 120.7(6) . . ?
C73 C74 H74A 119.6 . . ?
C75 C74 H74A 119.6 . . ?
C74 C75 C76 117.8(5) . . ?
C74 C75 C72 120.9(5) . . ?
C76 C75 C72 121.3(4) . . ?
C75 C76 C77 118.8(4) . . ?
C75 C76 H76A 120.6 . . ?
C77 C76 H76A 120.6 . . ?
N9 C77 C76 122.1(5) . . ?
N9 C77 H77A 119.0 . . ?
C76 C77 H77A 119.0 . . ?
C79 C78 C70 125.4(5) . . ?
C79 C78 C83 118.6(4) . . ?
C70 C78 C83 116.0(4) . . ?
C78 C79 C80 122.6(5) . . ?
C78 C79 H79A 118.7 . . ?
C80 C79 H79A 118.7 . . ?
C79 C80 C81 119.2(5) . . ?
C79 C80 H80A 120.4 . . ?
C81 C80 H80A 120.4 . . ?
C82 C81 C80 117.8(4) . . ?
C82 C81 C84 122.7(5) . . ?
C80 C81 C84 119.0(5) . . ?
C81 C82 C83 121.8(5) . . ?
C81 C82 H82A 119.1 . . ?
C83 C82 H82A 119.1 . . ?
C82 C83 C78 119.6(4) . . ?
C82 C83 H83A 120.2 . . ?
C78 C83 H83A 120.2 . . ?
C93 C84 C85 119.3(5) . . ?
C93 C84 C81 121.7(6) . . ?
C85 C84 C81 118.9(5) . . ?
C86 C85 C84 123.5(4) . . ?
C86 C85 C90 120.1(5) . . ?
C84 C85 C90 116.4(5) . . ?
C85 C86 C87 118.9(5) . . ?
C85 C86 H86A 120.5 . . ?
C87 C86 H86A 120.5 . . ?
C86 C87 C88 120.0(6) . . ?
C86 C87 H87A 120.0 . . ?
C88 C87 H87A 120.0 . . ?
C89 C88 C87 122.0(6) . . ?
C89 C88 H88A 119.0 . . ?
C87 C88 H88A 119.0 . . ?
C88 C89 C90 122.1(5) . . ?
C88 C89 H89A 119.0 . . ?
C90 C89 H89A 119.0 . . ?
C91 C90 C89 121.8(5) . . ?
C91 C90 C85 121.5(6) . . ?
C89 C90 C85 116.6(6) . . ?
C90 C91 C92 120.6(5) . . ?
C90 C91 H91A 119.7 . . ?
C92 C91 H91A 119.7 . . ?
C93 C92 C91 117.8(7) . . ?
C93 C92 H92A 121.1 . . ?
C91 C92 H92A 121.1 . . ?
C92 C93 C84 124.3(7) . . ?
C92 C93 H93A 117.9 . . ?
C84 C93 H93A 117.9 . . ?
N101 Zn10 N103 101.85(17) . 15 ?
N101 Zn10 Cl10 105.67(13) . . ?
N103 Zn10 Cl10 102.59(13) 15 . ?
N101 Zn10 Cl11 110.13(12) . . ?
N103 Zn10 Cl11 109.49(12) 15 . ?
Cl10 Zn10 Cl11 124.65(6) . . ?
C105 N101 C101 117.4(5) . . ?
C105 N101 Zn10 118.1(3) . . ?
C101 N101 Zn10 124.5(4) . . ?
C110 N102 C106 115.5(4) . . ?
C111 N103 C115 122.6(4) . . ?
C111 N103 Zn10 117.3(3) . 14_455 ?
C115 N103 Zn10 120.0(3) . 14_455 ?
N101 C101 C102 124.0(5) . . ?
N101 C101 H10A 118.0 . . ?
C102 C101 H10A 118.0 . . ?
C101 C102 C103 120.2(4) . . ?
C101 C102 H10B 119.9 . . ?
C103 C102 H10B 119.9 . . ?
C102 C103 C104 117.5(5) . . ?
C102 C103 C106 122.8(4) . . ?
C104 C103 C106 119.6(5) . . ?
C103 C104 C105 117.2(5) . . ?
C103 C104 H10C 121.4 . . ?
C105 C104 H10C 121.4 . . ?
N101 C105 C104 123.1(4) . . ?
N101 C105 H10D 118.5 . . ?
C104 C105 H10D 118.5 . . ?
N102 C106 C107 124.0(5) . . ?
N102 C106 C103 110.7(4) . . ?
C107 C106 C103 125.2(5) . . ?
C108 C107 C106 120.3(5) . . ?
C108 C107 H10E 119.8 . . ?
C106 C107 H10E 119.8 . . ?
C107 C108 C109 117.3(4) . . ?
C107 C108 C116 125.7(5) . . ?
C109 C108 C116 116.9(5) . . ?
C110 C109 C108 119.0(5) . . ?
C110 C109 H10F 120.5 . . ?
C108 C109 H10F 120.5 . . ?
N102 C110 C109 123.8(4) . . ?
N102 C110 C113 114.2(4) . . ?
C109 C110 C113 121.9(4) . . ?
N103 C111 C112 121.1(4) . . ?
N103 C111 H11B 119.4 . . ?
C112 C111 H11B 119.4 . . ?
C111 C112 C113 118.5(6) . . ?
C111 C112 H11C 120.7 . . ?
C113 C112 H11C 120.7 . . ?
C114 C113 C112 117.5(5) . . ?
C114 C113 C110 124.4(4) . . ?
C112 C113 C110 118.2(5) . . ?
C113 C114 C115 120.5(4) . . ?
C113 C114 H11D 119.7 . . ?
C115 C114 H11D 119.8 . . ?
N103 C115 C114 119.3(5) . . ?
N103 C115 H11E 120.3 . . ?
C114 C115 H11E 120.3 . . ?
C121 C116 C117 119.0(4) . . ?
C121 C116 C108 122.1(4) . . ?
C117 C116 C108 118.9(4) . . ?
C116 C117 C118 117.2(4) . . ?
C116 C117 H11F 121.4 . . ?
C118 C117 H11F 121.4 . . ?
C119 C118 C117 122.7(4) . . ?
C119 C118 H11G 118.7 . . ?
C117 C118 H11G 118.7 . . ?
C118 C119 C122 120.5(5) . . ?
C118 C119 C120 117.2(4) . . ?
C122 C119 C120 121.8(5) . . ?
C121 C120 C119 119.9(4) . . ?
C121 C120 H12B 120.0 . . ?
C119 C120 H12B 120.0 . . ?
C116 C121 C120 123.7(4) . . ?
C116 C121 H12C 118.1 . . ?
C120 C121 H12C 118.1 . . ?
C131 C122 C119 123.2(6) . . ?
C131 C122 C123 115.3(5) . . ?
C119 C122 C123 121.5(5) . . ?
C122 C123 C124 125.5(4) . . ?
C122 C123 C128 121.3(5) . . ?
C124 C123 C128 113.2(5) . . ?
C125 C124 C123 124.7(5) . . ?
C125 C124 H12D 117.7 . . ?
C123 C124 H12D 117.7 . . ?
C124 C125 C126 118.5(6) . . ?
C124 C125 H12E 120.8 . . ?
C126 C125 H12E 120.8 . . ?
C127 C126 C125 120.2(6) . . ?
C127 C126 H12F 119.9 . . ?
C125 C126 H12F 119.9 . . ?
C126 C127 C128 122.8(5) . . ?
C126 C127 H12G 118.6 . . ?
C128 C127 H12G 118.6 . . ?
C129 C128 C127 123.7(5) . . ?
C129 C128 C123 116.1(6) . . ?
C127 C128 C123 120.2(5) . . ?
C130 C129 C128 122.3(5) . . ?
C130 C129 H12H 118.8 . . ?
C128 C129 H12H 118.8 . . ?
C129 C130 C131 123.0(6) . . ?
C129 C130 H13A 118.5 . . ?
C131 C130 H13A 118.5 . . ?
C130 C131 C122 121.7(6) . . ?
C130 C131 H13B 119.1 . . ?
C122 C131 H13B 119.1 . . ?

_refine_diff_density_max         2.254
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.133


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.006 -0.004 -0.001 63406.6 18284.4
_platon_squeeze_details          
;
this equates to 3 dichloro-benzene and 2 MeOH molecules per 
formula unit
;
# start Validation Reply Form
_vrf_CHEMW03_squeeze_ZnCl216-P   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is a consequence of using SQUEEZE; solvent in the formula
 has been removed.
;

_vrf_RINTA01_squeeze_ZnCl216-P   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: poor data quality from the crystal; poor diffraction.
;
_vrf_PLAT015_squeeze_ZnCl216-P   
;
PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ...      Please Do ! 
RESPONSE: With the hkl record the file was too large
to upload to CSD. This has been reported to the CSD but
they had no answer.
;
_vrf_PLAT051_squeeze_ZnCl216-P   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      23.22 %     
RESPONSE: This is a consequence of using SQUEEZE.
;
_vrf_PLAT020_squeeze_ZnCl216-P   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.187       
RESPONSE: poor data quality from the crystal; poor diffraction
;
# end Validation Reply Form


_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 992580'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_squeeze_(ZnCl2(1))n

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C170 H125 Cl20 N12 O4 Zn4'
_chemical_formula_sum            'C170 H125 Cl20 N12 O4 Zn4'
_chemical_formula_weight         3370.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3701(12)
_cell_length_b                   22.089(2)
_cell_length_c                   26.512(3)
_cell_angle_alpha                95.414(6)
_cell_angle_beta                 95.480(6)
_cell_angle_gamma                92.935(5)
_cell_volume                     8324.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      67.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             3570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.051
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76749
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         68.105
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             29093
_reflns_number_gt                19792
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Restraints employed to stabilise the structure were:
simu 0.006 c25a c26a c27a
simu 0.01 c23a c24a
simu 0.02 c25b c26b c27b
simu 0.01 c28b c29b
dfix 1.4 c25a c26a

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1261P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29093
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2079
_refine_ls_wR_factor_gt          0.1933
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 1.66649(4) 0.51016(2) 1.23486(2) 0.04526(16) Uani 1 1 d . . . . .
Zn2 Zn 1.84191(3) 0.49975(2) 0.76744(2) 0.03599(13) Uani 1 1 d . . . . .
Zn3 Zn 1.03558(4) 0.25941(3) 0.68982(2) 0.04633(15) Uani 1 1 d . . . . .
Zn4 Zn 0.88557(3) 0.23598(2) 0.22262(2) 0.03902(14) Uani 1 1 d . . . . .
Cl1 Cl 1.76105(9) 0.53316(5) 1.30659(5) 0.0568(3) Uani 1 1 d . . . . .
Cl2 Cl 1.56195(10) 0.57398(6) 1.21189(8) 0.0876(6) Uani 1 1 d . . . . .
Cl3 Cl 1.75204(7) 0.57738(5) 0.77599(5) 0.0506(3) Uani 1 1 d . . . . .
Cl4 Cl 1.96626(7) 0.50592(5) 0.72314(4) 0.0495(2) Uani 1 1 d . . . . .
Cl5 Cl 1.04890(11) 0.31745(8) 0.76389(5) 0.0786(5) Uani 1 1 d . . . . .
Cl6 Cl 0.94880(10) 0.17302(7) 0.67952(7) 0.0830(5) Uani 1 1 d . . . . .
Cl7 Cl 0.86761(8) 0.29603(5) 0.16053(4) 0.0533(3) Uani 1 1 d . . . . .
Cl8 Cl 0.79811(8) 0.15237(5) 0.22652(5) 0.0568(3) Uani 1 1 d . . . . .
N1A N 1.7523(2) 0.49108(15) 1.17872(13) 0.0397(7) Uani 1 1 d . . . . .
N2A N 1.9072(2) 0.44004(14) 1.02157(13) 0.0358(7) Uani 1 1 d . . . . .
N3A N 1.8851(2) 0.47834(15) 0.83964(13) 0.0396(7) Uani 1 1 d . . . . .
C1A C 1.8376(3) 0.47356(17) 1.19230(16) 0.0377(8) Uani 1 1 d . . . . .
H1AA H 1.8596 0.4773 1.2275 0.045 Uiso 1 1 calc R U . . .
C2A C 1.8951(3) 0.45036(18) 1.15778(15) 0.0365(8) Uani 1 1 d . . . . .
H2AA H 1.9551 0.4376 1.1690 0.044 Uiso 1 1 calc R U . . .
C3A C 1.8646(3) 0.44583(18) 1.10638(16) 0.0362(8) Uani 1 1 d . . . . .
C4A C 1.7766(3) 0.4663(2) 1.09247(19) 0.0494(10) Uani 1 1 d . . . . .
H4AA H 1.7544 0.4664 1.0575 0.059 Uiso 1 1 calc R U . . .
C5A C 1.7224(3) 0.4862(2) 1.12959(18) 0.0470(10) Uani 1 1 d . . . . .
H5AA H 1.6607 0.4970 1.1197 0.056 Uiso 1 1 calc R U . . .
C6A C 1.9259(3) 0.42142(18) 1.06809(15) 0.0363(8) Uani 1 1 d . . . . .
C7A C 1.9943(3) 0.38197(19) 1.07930(16) 0.0392(9) Uani 1 1 d . . . . .
H7AA H 2.0048 0.3698 1.1127 0.047 Uiso 1 1 calc R U . . .
C8A C 2.0482(3) 0.35996(19) 1.04130(16) 0.0408(9) Uani 1 1 d . . . . .
C9A C 2.0301(3) 0.38034(19) 0.99323(16) 0.0404(9) Uani 1 1 d . . . . .
H9AA H 2.0666 0.3677 0.9665 0.049 Uiso 1 1 calc R U . . .
C10A C 1.9593(3) 0.41889(18) 0.98478(15) 0.0373(8) Uani 1 1 d . . . . .
C11A C 1.8452(3) 0.49996(17) 0.87955(16) 0.0385(8) Uani 1 1 d . . . . .
H11A H 1.7994 0.5291 0.8756 0.046 Uiso 1 1 calc R U . . .
C12A C 1.8685(3) 0.4811(2) 0.92729(16) 0.0404(9) Uani 1 1 d . . . . .
H12A H 1.8389 0.4976 0.9556 0.048 Uiso 1 1 calc R U . . .
C13A C 1.9337(3) 0.43901(17) 0.93395(16) 0.0365(8) Uani 1 1 d . . . . .
C14A C 1.9752(3) 0.41595(19) 0.89129(15) 0.0395(9) Uani 1 1 d . . . . .
H14A H 2.0210 0.3866 0.8942 0.047 Uiso 1 1 calc R U . . .
C15A C 1.9483(3) 0.43663(19) 0.84429(16) 0.0407(9) Uani 1 1 d . . . . .
H15A H 1.9756 0.4207 0.8150 0.049 Uiso 1 1 calc R U . . .
C16A C 2.1239(3) 0.3178(2) 1.05101(17) 0.0444(9) Uani 1 1 d . . . . .
C17A C 2.1759(3) 0.3207(2) 1.09848(17) 0.0458(10) Uani 1 1 d . . . . .
H17A H 2.1626 0.3494 1.1255 0.055 Uiso 1 1 calc R U . . .
C18A C 2.2474(3) 0.2815(3) 1.10605(18) 0.0582(12) Uani 1 1 d . . . . .
H18A H 2.2823 0.2835 1.1385 0.070 Uiso 1 1 calc R U . . .
C19A C 2.2690(4) 0.2394(3) 1.0670(2) 0.0645(14) Uani 1 1 d . . . . .
C20A C 2.2147(4) 0.2370(2) 1.0194(2) 0.0606(13) Uani 1 1 d . . . . .
H20A H 2.2288 0.2091 0.9921 0.073 Uiso 1 1 calc R U . . .
C21A C 2.1434(4) 0.2735(3) 1.0121(2) 0.0599(13) Uani 1 1 d . . . . .
H21A H 2.1058 0.2693 0.9804 0.072 Uiso 1 1 calc R U . . .
C22A C 2.3466(5) 0.1961(4) 1.0736(2) 0.086(2) Uani 1 1 d . . . . .
C23A C 2.4355(5) 0.2136(4) 1.0845(2) 0.089(2) Uani 1 1 d . U . . .
C24A C 2.4665(4) 0.2771(5) 1.0902(2) 0.096(2) Uani 1 1 d . U . . .
H24A H 2.4190 0.3051 1.0867 0.115 Uiso 1 1 calc R U . . .
C25A C 2.5571(5) 0.3019(6) 1.1001(3) 0.134(3) Uani 1 1 d D U . . .
H25A H 2.5729 0.3445 1.1031 0.161 Uiso 1 1 calc R U . . .
C26A C 2.6309(5) 0.2530(6) 1.1060(3) 0.124(3) Uani 1 1 d D U . . .
H26A H 2.6958 0.2647 1.1125 0.149 Uiso 1 1 calc R U . . .
C27A C 2.5996(6) 0.1920(7) 1.1017(3) 0.132(3) Uani 1 1 d . U . . .
H27A H 2.6447 0.1629 1.1078 0.158 Uiso 1 1 calc R U . . .
C28A C 2.5071(6) 0.1707(6) 1.0889(2) 0.110(3) Uani 1 1 d . . . . .
C29A C 2.4724(8) 0.1076(6) 1.0798(4) 0.126(4) Uani 1 1 d . . . . .
H29A H 2.5172 0.0775 1.0822 0.152 Uiso 1 1 calc R U . . .
C30A C 2.3884(9) 0.0891(5) 1.0689(3) 0.127(4) Uani 1 1 d . . . . .
H30A H 2.3686 0.0471 1.0636 0.152 Uiso 1 1 calc R U . . .
C31A C 2.3267(7) 0.1351(4) 1.0651(3) 0.109(3) Uani 1 1 d . . . . .
H31A H 2.2628 0.1223 1.0555 0.131 Uiso 1 1 calc R U . . .
N1B N 1.7667(2) 0.42086(14) 0.74195(13) 0.0352(7) Uani 1 1 d . . . . .
N2B N 1.5188(2) 0.26007(14) 0.68825(13) 0.0359(7) Uani 1 1 d . . . . .
N3B N 1.1700(2) 0.24550(15) 0.67221(14) 0.0392(7) Uani 1 1 d . . . . .
C1B C 1.8092(3) 0.3721(2) 0.72265(19) 0.0490(10) Uani 1 1 d . . . . .
H1BA H 1.8743 0.3762 0.7189 0.059 Uiso 1 1 calc R U . . .
C2B C 1.7621(3) 0.31708(17) 0.70834(17) 0.0417(9) Uani 1 1 d . . . . .
H2BA H 1.7943 0.2833 0.6957 0.050 Uiso 1 1 calc R U . . .
C3B C 1.6673(3) 0.31106(17) 0.71242(15) 0.0352(8) Uani 1 1 d . . . . .
C4B C 1.6241(3) 0.36108(17) 0.73317(16) 0.0386(8) Uani 1 1 d . . . . .
H4BA H 1.5592 0.3581 0.7375 0.046 Uiso 1 1 calc R U . . .
C5B C 1.6763(3) 0.41474(17) 0.74728(15) 0.0354(8) Uani 1 1 d . . . . .
H5BA H 1.6464 0.4488 0.7614 0.043 Uiso 1 1 calc R U . . .
C6B C 1.6088(3) 0.25334(17) 0.69534(15) 0.0358(8) Uani 1 1 d . . . . .
C7B C 1.6478(3) 0.19714(18) 0.68723(16) 0.0388(9) Uani 1 1 d . . . . .
H7BA H 1.7137 0.1943 0.6929 0.047 Uiso 1 1 calc R U . . .
C8B C 1.5910(3) 0.14646(17) 0.67120(15) 0.0365(8) Uani 1 1 d . . . . .
C9B C 1.4939(3) 0.15355(17) 0.66220(15) 0.0353(8) Uani 1 1 d . . . . .
H9BA H 1.4522 0.1195 0.6497 0.042 Uiso 1 1 calc R U . . .
C10B C 1.4595(3) 0.21146(16) 0.67195(14) 0.0331(8) Uani 1 1 d . . . . .
C11B C 1.2367(3) 0.28943(19) 0.68816(17) 0.0424(9) Uani 1 1 d . . . . .
H11B H 1.2190 0.3282 0.7013 0.051 Uiso 1 1 calc R U . . .
C12B C 1.3313(3) 0.27991(17) 0.68610(16) 0.0361(8) Uani 1 1 d . . . . .
H12B H 1.3771 0.3123 0.6967 0.043 Uiso 1 1 calc R U . . .
C13B C 1.3587(3) 0.22233(16) 0.66824(15) 0.0358(8) Uani 1 1 d . . . . .
C14B C 1.2881(3) 0.17873(17) 0.65031(18) 0.0421(9) Uani 1 1 d . . . . .
H14B H 1.3032 0.1399 0.6359 0.051 Uiso 1 1 calc R U . . .
C15B C 1.1965(3) 0.19119(18) 0.65315(17) 0.0419(9) Uani 1 1 d . . . . .
H15B H 1.1494 0.1601 0.6411 0.050 Uiso 1 1 calc R U . . .
C16B C 1.6309(3) 0.08691(18) 0.66245(17) 0.0388(9) Uani 1 1 d . . . . .
C17B C 1.7032(3) 0.07149(18) 0.69748(17) 0.0402(9) Uani 1 1 d . . . . .
H17B H 1.7245 0.0993 0.7263 0.048 Uiso 1 1 calc R U . . .
C18B C 1.7441(3) 0.01566(18) 0.69037(17) 0.0421(9) Uani 1 1 d . . . . .
H18B H 1.7925 0.0056 0.7146 0.050 Uiso 1 1 calc R U . . .
C19B C 1.7141(3) -0.02554(18) 0.64769(17) 0.0417(9) Uani 1 1 d . . . . .
C20B C 1.6424(3) -0.0103(2) 0.61403(18) 0.0471(10) Uani 1 1 d . . . . .
H20B H 1.6207 -0.0381 0.5852 0.056 Uiso 1 1 calc R U . . .
C21B C 1.6010(3) 0.04490(18) 0.62127(17) 0.0413(9) Uani 1 1 d . . . . .
H21B H 1.5513 0.0540 0.5975 0.050 Uiso 1 1 calc R U . . .
C22B C 1.7562(4) -0.0862(2) 0.63991(19) 0.0575(13) Uani 1 1 d . . . . .
C23B C 1.8503(5) -0.0953(3) 0.6440(2) 0.0707(16) Uani 1 1 d . . . . .
C24B C 1.9197(4) -0.0471(4) 0.6546(2) 0.0772(19) Uani 1 1 d . . . . .
H24B H 1.9010 -0.0065 0.6594 0.093 Uiso 1 1 calc R U . . .
C25B C 2.0145(5) -0.0574(5) 0.6583(3) 0.115(3) Uani 1 1 d . U . . .
H25B H 2.0606 -0.0244 0.6644 0.137 Uiso 1 1 calc R U . . .
C26B C 2.0406(5) -0.1196(4) 0.6527(2) 0.094(2) Uani 1 1 d . U . . .
H26B H 2.1049 -0.1282 0.6567 0.113 Uiso 1 1 calc R U . . .
C27B C 1.9722(6) -0.1672(4) 0.6414(3) 0.094(2) Uani 1 1 d . U . . .
H27B H 1.9911 -0.2078 0.6372 0.113 Uiso 1 1 calc R U . . .
C28B C 1.8805(6) -0.1576(4) 0.6364(2) 0.090(2) Uani 1 1 d . U . . .
C29B C 1.8135(6) -0.2041(3) 0.6273(3) 0.091(2) Uani 1 1 d . U . . .
H29B H 1.8333 -0.2446 0.6239 0.109 Uiso 1 1 calc R U . . .
C30B C 1.7162(6) -0.1962(3) 0.6227(3) 0.089(2) Uani 1 1 d . . . . .
H30B H 1.6711 -0.2296 0.6155 0.107 Uiso 1 1 calc R U . . .
C31B C 1.6914(6) -0.1374(3) 0.6293(3) 0.086(2) Uani 1 1 d . . . . .
H31B H 1.6266 -0.1303 0.6266 0.103 Uiso 1 1 calc R U . . .
N1C N 0.9865(2) 0.31158(16) 0.63539(14) 0.0435(8) Uani 1 1 d . . . . .
N2C N 0.8859(2) 0.37949(16) 0.46665(13) 0.0403(7) Uani 1 1 d . . . . .
N3C N 0.8678(2) 0.29330(16) 0.28661(14) 0.0419(8) Uani 1 1 d . . . . .
C1C C 0.9422(3) 0.2858(2) 0.59185(19) 0.0532(11) Uani 1 1 d . . . . .
H1CA H 0.9305 0.2428 0.5883 0.064 Uiso 1 1 calc R U . . .
C2C C 0.9125(3) 0.3168(2) 0.55198(19) 0.0491(10) Uani 1 1 d . . . . .
H2CA H 0.8828 0.2953 0.5215 0.059 Uiso 1 1 calc R U . . .
C3C C 0.9257(3) 0.3808(2) 0.55598(18) 0.0461(10) Uani 1 1 d . . . . .
C4C C 0.9692(3) 0.4071(2) 0.60144(18) 0.0486(10) Uani 1 1 d . . . . .
H4CA H 0.9785 0.4502 0.6064 0.058 Uiso 1 1 calc R U . . .
C5C C 0.9998(3) 0.3738(2) 0.64014(18) 0.0463(10) Uani 1 1 d . . . . .
H5CA H 1.0308 0.3942 0.6708 0.056 Uiso 1 1 calc R U . . .
C6C C 0.8965(3) 0.4136(2) 0.51284(16) 0.0427(9) Uani 1 1 d . . . . .
C7C C 0.8839(3) 0.4746(2) 0.51734(17) 0.0450(9) Uani 1 1 d . . . . .
H7CA H 0.8913 0.4970 0.5500 0.054 Uiso 1 1 calc R U . . .
C8C C 0.8599(3) 0.5045(2) 0.47350(17) 0.0478(10) Uani 1 1 d . . . . .
C9C C 0.8518(3) 0.4700(2) 0.42762(17) 0.0440(9) Uani 1 1 d . . . . .
H9CA H 0.8361 0.4886 0.3973 0.053 Uiso 1 1 calc R U . . .
C10C C 0.8662(3) 0.4080(2) 0.42479(16) 0.0447(10) Uani 1 1 d . . . . .
C11C C 0.8444(3) 0.2704(2) 0.32901(17) 0.0438(9) Uani 1 1 d . . . . .
H11C H 0.8280 0.2281 0.3280 0.053 Uiso 1 1 calc R U . . .
C12C C 0.8435(3) 0.3074(2) 0.37470(18) 0.0488(10) Uani 1 1 d . . . . .
H12C H 0.8300 0.2897 0.4047 0.059 Uiso 1 1 calc R U . . .
C13C C 0.8621(3) 0.36903(19) 0.37629(17) 0.0443(9) Uani 1 1 d . . . . .
C14C C 0.8814(3) 0.3925(2) 0.33106(17) 0.0485(10) Uani 1 1 d . . . . .
H14C H 0.8912 0.4352 0.3298 0.058 Uiso 1 1 calc R U . . .
C15C C 0.8861(3) 0.3530(2) 0.28861(18) 0.0471(10) Uani 1 1 d . . . . .
H15C H 0.9034 0.3693 0.2587 0.057 Uiso 1 1 calc R U . . .
C16C C 0.8429(3) 0.5699(2) 0.47772(16) 0.0470(10) Uani 1 1 d . . . . .
C17C C 0.7859(4) 0.5947(2) 0.43953(18) 0.0530(11) Uani 1 1 d . . . . .
H17C H 0.7557 0.5684 0.4117 0.064 Uiso 1 1 calc R U . . .
C18C C 0.7730(4) 0.6567(2) 0.44184(18) 0.0528(11) Uani 1 1 d . . . . .
H18C H 0.7351 0.6723 0.4153 0.063 Uiso 1 1 calc R U . . .
C19C C 0.8154(4) 0.6966(2) 0.48299(19) 0.0551(12) Uani 1 1 d . . . . .
C20C C 0.8706(3) 0.6723(2) 0.52003(18) 0.0482(10) Uani 1 1 d . . . . .
H20C H 0.9010 0.6987 0.5478 0.058 Uiso 1 1 calc R U . . .
C21C C 0.8838(3) 0.6090(2) 0.51810(19) 0.0491(10) Uani 1 1 d . . . . .
H21C H 0.9212 0.5935 0.5449 0.059 Uiso 1 1 calc R U . . .
C22C C 0.8016(4) 0.7625(2) 0.48535(18) 0.0530(11) Uani 1 1 d . . . . .
C23C C 0.7100(3) 0.7855(2) 0.48088(16) 0.0469(10) Uani 1 1 d . . . . .
C24C C 0.6280(3) 0.7481(2) 0.47817(19) 0.0527(11) Uani 1 1 d . . . . .
H24C H 0.6330 0.7055 0.4793 0.063 Uiso 1 1 calc R U . . .
C25C C 0.5394(4) 0.7708(2) 0.4739(2) 0.0619(13) Uani 1 1 d . . . . .
H25C H 0.4849 0.7443 0.4730 0.074 Uiso 1 1 calc R U . . .
C26C C 0.5319(4) 0.8340(2) 0.4709(2) 0.0659(14) Uani 1 1 d . . . . .
H26C H 0.4721 0.8503 0.4660 0.079 Uiso 1 1 calc R U . . .
C27C C 0.6108(4) 0.8711(2) 0.4749(2) 0.0611(13) Uani 1 1 d . . . . .
H27C H 0.6052 0.9137 0.4741 0.073 Uiso 1 1 calc R U . . .
C28C C 0.7017(4) 0.8486(2) 0.4805(2) 0.0578(12) Uani 1 1 d . . . . .
C29C C 0.7800(4) 0.8881(2) 0.4851(2) 0.0685(15) Uani 1 1 d . . . . .
H29C H 0.7731 0.9306 0.4848 0.082 Uiso 1 1 calc R U . . .
C30C C 0.8693(4) 0.8662(3) 0.4902(3) 0.0789(17) Uani 1 1 d . . . . .
H30C H 0.9237 0.8931 0.4938 0.095 Uiso 1 1 calc R U . . .
C31C C 0.8761(4) 0.8016(3) 0.4897(2) 0.0655(13) Uani 1 1 d . . . . .
H31C H 0.9366 0.7860 0.4925 0.079 Uiso 1 1 calc R U . . .
N1D N 1.0262(2) 0.21864(15) 0.23056(13) 0.0368(7) Uani 1 1 d . . . . .
N2D N 1.3717(2) 0.24863(14) 0.23070(13) 0.0356(7) Uani 1 1 d . . . . .
N3D N 1.6018(2) 0.42395(15) 0.23246(16) 0.0459(9) Uani 1 1 d . . . . .
C1D C 1.0872(3) 0.26688(19) 0.22969(19) 0.0473(10) Uani 1 1 d . . . . .
H1DA H 1.0643 0.3062 0.2275 0.057 Uiso 1 1 calc R U . . .
C2D C 1.1823(3) 0.25995(18) 0.23189(18) 0.0418(9) Uani 1 1 d . . . . .
H2DA H 1.2238 0.2950 0.2326 0.050 Uiso 1 1 calc R U . . .
C3D C 1.2185(3) 0.20352(16) 0.23314(15) 0.0333(8) Uani 1 1 d . . . . .
C4D C 1.1534(3) 0.15482(18) 0.23411(17) 0.0404(9) Uani 1 1 d . . . . .
H4DA H 1.1741 0.1148 0.2359 0.049 Uiso 1 1 calc R U . . .
C5D C 1.0575(3) 0.16452(19) 0.23244(17) 0.0424(9) Uani 1 1 d . . . . .
H5DA H 1.0141 0.1306 0.2327 0.051 Uiso 1 1 calc R U . . .
C6D C 1.3205(3) 0.19672(17) 0.23152(15) 0.0341(8) Uani 1 1 d . . . . .
C7D C 1.3620(3) 0.14058(17) 0.23058(16) 0.0369(8) Uani 1 1 d . . . . .
H7DA H 1.3247 0.1043 0.2327 0.044 Uiso 1 1 calc R U . . .
C8D C 1.4573(3) 0.13775(17) 0.22658(16) 0.0354(8) Uani 1 1 d . . . . .
C9D C 1.5097(3) 0.19297(17) 0.22545(17) 0.0391(9) Uani 1 1 d . . . . .
H9DA H 1.5754 0.1937 0.2235 0.047 Uiso 1 1 calc R U . . .
C10D C 1.4633(3) 0.24611(17) 0.22729(16) 0.0348(8) Uani 1 1 d . . . . .
C11D C 1.5097(3) 0.41529(18) 0.2302(2) 0.0521(12) Uani 1 1 d . . . . .
H11D H 1.4736 0.4501 0.2299 0.063 Uiso 1 1 calc R U . . .
C12D C 1.4632(3) 0.3594(2) 0.2283(2) 0.0530(12) Uani 1 1 d . . . . .
H12D H 1.3968 0.3561 0.2266 0.064 Uiso 1 1 calc R U . . .
C13D C 1.5136(3) 0.30765(17) 0.22885(17) 0.0392(9) Uani 1 1 d . . . . .
C14D C 1.6120(3) 0.31639(18) 0.2303(2) 0.0477(11) Uani 1 1 d . . . . .
H14D H 1.6505 0.2827 0.2305 0.057 Uiso 1 1 calc R U . . .
C15D C 1.6501(3) 0.37376(18) 0.2314(2) 0.0531(12) Uani 1 1 d . . . . .
H15D H 1.7161 0.3788 0.2315 0.064 Uiso 1 1 calc R U . . .
C16D C 1.5040(3) 0.07955(16) 0.22512(17) 0.0377(8) Uani 1 1 d . . . . .
C17D C 1.4741(3) 0.03241(17) 0.25198(17) 0.0409(9) Uani 1 1 d . . . . .
H17D H 1.4222 0.0373 0.2714 0.049 Uiso 1 1 calc R U . . .
C18D C 1.5190(3) -0.02186(17) 0.25087(17) 0.0427(9) Uani 1 1 d . . . . .
H18D H 1.4980 -0.0536 0.2697 0.051 Uiso 1 1 calc R U . . .
C19D C 1.5961(3) -0.03008(17) 0.22176(16) 0.0370(8) Uani 1 1 d . . . . .
C20D C 1.6264(3) 0.01741(18) 0.19715(17) 0.0417(9) Uani 1 1 d . . . . .
H20D H 1.6799 0.0131 0.1790 0.050 Uiso 1 1 calc R U . . .
C21D C 1.5827(3) 0.07110(18) 0.19753(17) 0.0401(9) Uani 1 1 d . . . . .
H21D H 1.6053 0.1028 0.1792 0.048 Uiso 1 1 calc R U . . .
C22D C 1.6472(3) -0.08748(18) 0.22047(17) 0.0415(9) Uani 1 1 d . . . . .
C23D C 1.5966(3) -0.14712(18) 0.20684(17) 0.0462(10) Uani 1 1 d . . . . .
C24D C 1.5005(3) -0.1549(2) 0.19393(19) 0.0520(11) Uani 1 1 d . . . . .
H24D H 1.4638 -0.1203 0.1938 0.062 Uiso 1 1 calc R U . . .
C25D C 1.4582(5) -0.2119(2) 0.1814(2) 0.0704(15) Uani 1 1 d . . . . .
H25D H 1.3924 -0.2162 0.1725 0.085 Uiso 1 1 calc R U . . .
C26D C 1.5090(5) -0.2638(2) 0.1813(2) 0.0726(16) Uani 1 1 d . . . . .
H26D H 1.4784 -0.3032 0.1729 0.087 Uiso 1 1 calc R U . . .
C27D C 1.6029(5) -0.2573(2) 0.1932(2) 0.0670(15) Uani 1 1 d . . . . .
H27D H 1.6372 -0.2929 0.1933 0.080 Uiso 1 1 calc R U . . .
C28D C 1.6529(4) -0.1994(2) 0.20582(18) 0.0511(11) Uani 1 1 d . . . . .
C29D C 1.7479(4) -0.1931(2) 0.21665(19) 0.0589(13) Uani 1 1 d . . . . .
H29D H 1.7828 -0.2286 0.2156 0.071 Uiso 1 1 calc R U . . .
C30D C 1.7941(4) -0.1377(3) 0.2289(2) 0.0633(14) Uani 1 1 d . . . . .
H30D H 1.8604 -0.1344 0.2358 0.076 Uiso 1 1 calc R U . . .
C31D C 1.7413(3) -0.0842(2) 0.2311(2) 0.0551(12) Uani 1 1 d . . . . .
H31D H 1.7734 -0.0454 0.2403 0.066 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
Zn1 N1A 2.049(3) . ?
Zn1 N3D 2.069(3) 1_556 ?
Zn1 Cl2 2.1952(14) . ?
Zn1 Cl1 2.2303(15) . ?
Zn2 N1B 2.026(3) . ?
Zn2 N3A 2.061(3) . ?
Zn2 Cl3 2.2065(11) . ?
Zn2 Cl4 2.2354(11) . ?
Zn3 N1C 2.028(4) . ?
Zn3 N3B 2.062(3) . ?
Zn3 Cl6 2.2056(16) . ?
Zn3 Cl5 2.2279(15) . ?
Zn4 N3C 2.063(4) . ?
Zn4 N1D 2.071(3) . ?
Zn4 Cl8 2.1964(12) . ?
Zn4 Cl7 2.2140(13) . ?
N1A C5A 1.324(6) . ?
N1A C1A 1.332(5) . ?
N2A C6A 1.344(5) . ?
N2A C10A 1.349(5) . ?
N3A C11A 1.313(5) . ?
N3A C15A 1.332(5) . ?
C1A C2A 1.372(6) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.384(6) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.394(6) . ?
C3A C6A 1.488(6) . ?
C4A C5A 1.366(6) . ?
C4A H4AA 0.9500 . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.376(6) . ?
C7A C8A 1.395(6) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.397(6) . ?
C8A C16A 1.488(5) . ?
C9A C10A 1.375(6) . ?
C9A H9AA 0.9500 . ?
C10A C13A 1.478(6) . ?
C11A C12A 1.386(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.364(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.395(6) . ?
C14A C15A 1.394(6) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.395(6) . ?
C16A C21A 1.413(7) . ?
C17A C18A 1.389(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.393(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.415(8) . ?
C19A C22A 1.513(7) . ?
C20A C21A 1.345(7) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.312(11) . ?
C22A C31A 1.357(12) . ?
C23A C28A 1.438(10) . ?
C23A C24A 1.440(12) . ?
C24A C25A 1.378(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.560(12) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.390(15) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.388(14) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.447(15) . ?
C29A C30A 1.251(15) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.386(10) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
N1B C5B 1.321(5) . ?
N1B C1B 1.348(5) . ?
N2B C6B 1.308(5) . ?
N2B C10B 1.347(5) . ?
N3B C11B 1.338(6) . ?
N3B C15B 1.345(5) . ?
C1B C2B 1.364(6) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.377(6) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.389(5) . ?
C3B C6B 1.498(5) . ?
C4B C5B 1.371(6) . ?
C4B H4BA 0.9500 . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.395(5) . ?
C7B C8B 1.360(6) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.413(6) . ?
C8B C16B 1.469(5) . ?
C9B C10B 1.405(5) . ?
C9B H9BA 0.9500 . ?
C10B C13B 1.477(6) . ?
C11B C12B 1.391(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.404(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.380(6) . ?
C14B C15B 1.365(6) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C21B 1.384(6) . ?
C16B C17B 1.404(6) . ?
C17B C18B 1.398(5) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.402(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.374(7) . ?
C19B C22B 1.503(5) . ?
C20B C21B 1.389(6) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.374(8) . ?
C22B C31B 1.415(9) . ?
C23B C24B 1.410(10) . ?
C23B C28B 1.465(9) . ?
C24B C25B 1.388(9) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.442(12) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.392(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.342(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.360(12) . ?
C29B C30B 1.412(11) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.365(8) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
N1C C1C 1.327(6) . ?
N1C C5C 1.370(6) . ?
N2C C10C 1.342(6) . ?
N2C C6C 1.367(6) . ?
N3C C15C 1.327(6) . ?
N3C C11C 1.340(5) . ?
C1C C2C 1.360(7) . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.410(7) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.366(7) . ?
C3C C6C 1.451(6) . ?
C4C C5C 1.369(7) . ?
C4C H4CA 0.9500 . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.364(6) . ?
C7C C8C 1.414(6) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.365(7) . ?
C8C C16C 1.471(6) . ?
C9C C10C 1.391(6) . ?
C9C H9CA 0.9500 . ?
C10C C13C 1.473(6) . ?
C11C C12C 1.397(7) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.371(6) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.396(6) . ?
C14C C15C 1.366(6) . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
C16C C21C 1.375(7) . ?
C16C C17C 1.411(6) . ?
C17C C18C 1.387(6) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.405(7) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.369(7) . ?
C19C C22C 1.477(7) . ?
C20C C21C 1.418(7) . ?
C20C H20C 0.9500 . ?
C21C H21C 0.9500 . ?
C22C C31C 1.329(7) . ?
C22C C23C 1.433(7) . ?
C23C C24C 1.397(7) . ?
C23C C28C 1.406(7) . ?
C24C C25C 1.391(7) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.416(7) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.354(8) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.421(8) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.376(8) . ?
C29C C30C 1.393(9) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.435(8) . ?
C30C H30C 0.9500 . ?
C31C H31C 0.9500 . ?
N1D C5D 1.302(5) . ?
N1D C1D 1.348(5) . ?
N2D C10D 1.332(5) . ?
N2D C6D 1.333(5) . ?
N3D C11D 1.321(6) . ?
N3D C15D 1.337(5) . ?
N3D Zn1 2.069(3) 1_554 ?
C1D C2D 1.379(6) . ?
C1D H1DA 0.9500 . ?
C2D C3D 1.377(5) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.393(5) . ?
C3D C6D 1.485(5) . ?
C4D C5D 1.403(6) . ?
C4D H4DA 0.9500 . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.402(5) . ?
C7D C8D 1.388(6) . ?
C7D H7DA 0.9500 . ?
C8D C9D 1.405(5) . ?
C8D C16D 1.480(5) . ?
C9D C10D 1.379(5) . ?
C9D H9DA 0.9500 . ?
C10D C13D 1.501(5) . ?
C11D C12D 1.368(6) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.384(6) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.414(6) . ?
C14D C15D 1.351(6) . ?
C14D H14D 0.9500 . ?
C15D H15D 0.9500 . ?
C16D C17D 1.389(6) . ?
C16D C21D 1.415(6) . ?
C17D C18D 1.389(5) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.419(6) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.361(6) . ?
C19D C22D 1.497(5) . ?
C20D C21D 1.370(6) . ?
C20D H20D 0.9500 . ?
C21D H21D 0.9500 . ?
C22D C31D 1.352(6) . ?
C22D C23D 1.468(6) . ?
C23D C24D 1.389(7) . ?
C23D C28D 1.443(6) . ?
C24D C25D 1.367(7) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.391(9) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.353(9) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.429(8) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.366(8) . ?
C29D C30D 1.359(8) . ?
C29D H29D 0.9500 . ?
C30D C31D 1.437(6) . ?
C30D H30D 0.9500 . ?
C31D H31D 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
N1A Zn1 N3D 97.37(14) . 1_556 ?
N1A Zn1 Cl2 111.23(11) . . ?
N3D Zn1 Cl2 109.18(11) 1_556 . ?
N1A Zn1 Cl1 105.96(11) . . ?
N3D Zn1 Cl1 111.27(12) 1_556 . ?
Cl2 Zn1 Cl1 119.54(7) . . ?
N1B Zn2 N3A 98.10(14) . . ?
N1B Zn2 Cl3 112.07(9) . . ?
N3A Zn2 Cl3 107.15(10) . . ?
N1B Zn2 Cl4 107.97(10) . . ?
N3A Zn2 Cl4 108.99(10) . . ?
Cl3 Zn2 Cl4 120.25(5) . . ?
N1C Zn3 N3B 102.78(14) . . ?
N1C Zn3 Cl6 107.45(12) . . ?
N3B Zn3 Cl6 110.91(10) . . ?
N1C Zn3 Cl5 107.21(11) . . ?
N3B Zn3 Cl5 106.51(11) . . ?
Cl6 Zn3 Cl5 120.52(8) . . ?
N3C Zn4 N1D 104.45(13) . . ?
N3C Zn4 Cl8 106.61(10) . . ?
N1D Zn4 Cl8 110.58(10) . . ?
N3C Zn4 Cl7 102.99(10) . . ?
N1D Zn4 Cl7 106.23(10) . . ?
Cl8 Zn4 Cl7 124.14(5) . . ?
C5A N1A C1A 118.1(3) . . ?
C5A N1A Zn1 123.0(3) . . ?
C1A N1A Zn1 118.0(3) . . ?
C6A N2A C10A 117.4(3) . . ?
C11A N3A C15A 120.1(4) . . ?
C11A N3A Zn2 121.6(3) . . ?
C15A N3A Zn2 117.9(3) . . ?
N1A C1A C2A 122.9(4) . . ?
N1A C1A H1AA 118.5 . . ?
C2A C1A H1AA 118.5 . . ?
C1A C2A C3A 119.1(4) . . ?
C1A C2A H2AA 120.4 . . ?
C3A C2A H2AA 120.4 . . ?
C2A C3A C4A 117.5(4) . . ?
C2A C3A C6A 120.2(3) . . ?
C4A C3A C6A 122.2(4) . . ?
C5A C4A C3A 119.3(4) . . ?
C5A C4A H4AA 120.4 . . ?
C3A C4A H4AA 120.4 . . ?
N1A C5A C4A 122.9(4) . . ?
N1A C5A H5AA 118.5 . . ?
C4A C5A H5AA 118.5 . . ?
N2A C6A C7A 123.2(4) . . ?
N2A C6A C3A 114.3(3) . . ?
C7A C6A C3A 122.6(4) . . ?
C6A C7A C8A 119.6(4) . . ?
C6A C7A H7AA 120.2 . . ?
C8A C7A H7AA 120.2 . . ?
C7A C8A C9A 117.3(4) . . ?
C7A C8A C16A 122.3(4) . . ?
C9A C8A C16A 120.4(4) . . ?
C10A C9A C8A 119.6(4) . . ?
C10A C9A H9AA 120.2 . . ?
C8A C9A H9AA 120.2 . . ?
N2A C10A C9A 122.9(4) . . ?
N2A C10A C13A 115.2(3) . . ?
C9A C10A C13A 121.8(4) . . ?
N3A C11A C12A 121.3(4) . . ?
N3A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
C13A C12A C11A 120.5(4) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C12A C13A C14A 117.7(4) . . ?
C12A C13A C10A 120.8(4) . . ?
C14A C13A C10A 121.5(4) . . ?
C15A C14A C13A 118.9(4) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
N3A C15A C14A 121.3(4) . . ?
N3A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
C17A C16A C21A 118.9(4) . . ?
C17A C16A C8A 121.0(4) . . ?
C21A C16A C8A 120.1(4) . . ?
C18A C17A C16A 119.6(4) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C17A C18A C19A 121.4(4) . . ?
C17A C18A H18A 119.3 . . ?
C19A C18A H18A 119.3 . . ?
C18A C19A C20A 117.8(4) . . ?
C18A C19A C22A 123.1(5) . . ?
C20A C19A C22A 119.1(5) . . ?
C21A C20A C19A 121.3(5) . . ?
C21A C20A H20A 119.4 . . ?
C19A C20A H20A 119.4 . . ?
C20A C21A C16A 120.8(5) . . ?
C20A C21A H21A 119.6 . . ?
C16A C21A H21A 119.6 . . ?
C23A C22A C31A 115.8(7) . . ?
C23A C22A C19A 124.2(8) . . ?
C31A C22A C19A 119.9(7) . . ?
C22A C23A C28A 122.2(9) . . ?
C22A C23A C24A 121.2(6) . . ?
C28A C23A C24A 116.6(8) . . ?
C25A C24A C23A 127.7(9) . . ?
C25A C24A H24A 116.2 . . ?
C23A C24A H24A 116.2 . . ?
C24A C25A C26A 113.1(10) . . ?
C24A C25A H25A 123.5 . . ?
C26A C25A H25A 123.5 . . ?
C27A C26A C25A 118.6(8) . . ?
C27A C26A H26A 120.7 . . ?
C25A C26A H26A 120.7 . . ?
C28A C27A C26A 124.5(10) . . ?
C28A C27A H27A 117.8 . . ?
C26A C27A H27A 117.8 . . ?
C27A C28A C23A 119.4(11) . . ?
C27A C28A C29A 126.4(10) . . ?
C23A C28A C29A 114.2(8) . . ?
C30A C29A C28A 125.6(10) . . ?
C30A C29A H29A 117.2 . . ?
C28A C29A H29A 117.2 . . ?
C29A C30A C31A 114.4(12) . . ?
C29A C30A H30A 122.8 . . ?
C31A C30A H30A 122.8 . . ?
C22A C31A C30A 127.8(10) . . ?
C22A C31A H31A 116.1 . . ?
C30A C31A H31A 116.1 . . ?
C5B N1B C1B 118.6(3) . . ?
C5B N1B Zn2 120.7(3) . . ?
C1B N1B Zn2 120.6(3) . . ?
C6B N2B C10B 119.9(3) . . ?
C11B N3B C15B 118.1(3) . . ?
C11B N3B Zn3 118.0(3) . . ?
C15B N3B Zn3 122.9(3) . . ?
N1B C1B C2B 122.2(4) . . ?
N1B C1B H1BA 118.9 . . ?
C2B C1B H1BA 118.9 . . ?
C1B C2B C3B 119.3(4) . . ?
C1B C2B H2BA 120.3 . . ?
C3B C2B H2BA 120.3 . . ?
C2B C3B C4B 118.2(4) . . ?
C2B C3B C6B 123.1(3) . . ?
C4B C3B C6B 118.6(3) . . ?
C5B C4B C3B 119.1(4) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 120.4 . . ?
N1B C5B C4B 122.5(3) . . ?
N1B C5B H5BA 118.8 . . ?
C4B C5B H5BA 118.8 . . ?
N2B C6B C7B 122.9(4) . . ?
N2B C6B C3B 114.7(3) . . ?
C7B C6B C3B 122.4(3) . . ?
C8B C7B C6B 119.6(4) . . ?
C8B C7B H7BA 120.2 . . ?
C6B C7B H7BA 120.2 . . ?
C7B C8B C9B 117.9(4) . . ?
C7B C8B C16B 120.3(4) . . ?
C9B C8B C16B 121.8(3) . . ?
C10B C9B C8B 119.3(3) . . ?
C10B C9B H9BA 120.3 . . ?
C8B C9B H9BA 120.3 . . ?
N2B C10B C9B 120.4(4) . . ?
N2B C10B C13B 116.3(3) . . ?
C9B C10B C13B 123.2(3) . . ?
N3B C11B C12B 121.8(4) . . ?
N3B C11B H11B 119.1 . . ?
C12B C11B H11B 119.1 . . ?
C11B C12B C13B 119.8(4) . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B H12B 120.1 . . ?
C14B C13B C12B 116.9(4) . . ?
C14B C13B C10B 124.5(3) . . ?
C12B C13B C10B 118.6(3) . . ?
C15B C14B C13B 120.3(4) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
N3B C15B C14B 123.0(4) . . ?
N3B C15B H15B 118.5 . . ?
C14B C15B H15B 118.5 . . ?
C21B C16B C17B 117.9(4) . . ?
C21B C16B C8B 123.5(4) . . ?
C17B C16B C8B 118.6(4) . . ?
C18B C17B C16B 120.7(4) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C17B C18B C19B 120.3(4) . . ?
C17B C18B H18B 119.8 . . ?
C19B C18B H18B 119.8 . . ?
C20B C19B C18B 118.5(4) . . ?
C20B C19B C22B 120.4(4) . . ?
C18B C19B C22B 121.1(4) . . ?
C19B C20B C21B 121.3(4) . . ?
C19B C20B H20B 119.4 . . ?
C21B C20B H20B 119.4 . . ?
C16B C21B C20B 121.3(4) . . ?
C16B C21B H21B 119.3 . . ?
C20B C21B H21B 119.3 . . ?
C23B C22B C31B 118.9(5) . . ?
C23B C22B C19B 125.3(5) . . ?
C31B C22B C19B 115.7(5) . . ?
C22B C23B C24B 122.8(5) . . ?
C22B C23B C28B 118.9(7) . . ?
C24B C23B C28B 118.3(6) . . ?
C25B C24B C23B 121.8(8) . . ?
C25B C24B H24B 119.1 . . ?
C23B C24B H24B 119.1 . . ?
C24B C25B C26B 117.8(9) . . ?
C24B C25B H25B 121.1 . . ?
C26B C25B H25B 121.1 . . ?
C27B C26B C25B 120.3(6) . . ?
C27B C26B H26B 119.8 . . ?
C25B C26B H26B 119.8 . . ?
C28B C27B C26B 122.2(7) . . ?
C28B C27B H27B 118.9 . . ?
C26B C27B H27B 118.9 . . ?
C27B C28B C29B 122.3(8) . . ?
C27B C28B C23B 119.4(9) . . ?
C29B C28B C23B 118.2(7) . . ?
C28B C29B C30B 124.2(6) . . ?
C28B C29B H29B 117.9 . . ?
C30B C29B H29B 117.9 . . ?
C31B C30B C29B 115.6(7) . . ?
C31B C30B H30B 122.2 . . ?
C29B C30B H30B 122.2 . . ?
C30B C31B C22B 124.2(8) . . ?
C30B C31B H31B 117.9 . . ?
C22B C31B H31B 117.9 . . ?
C1C N1C C5C 116.7(4) . . ?
C1C N1C Zn3 120.3(3) . . ?
C5C N1C Zn3 123.0(3) . . ?
C10C N2C C6C 118.2(4) . . ?
C15C N3C C11C 117.8(4) . . ?
C15C N3C Zn4 121.6(3) . . ?
C11C N3C Zn4 120.3(3) . . ?
N1C C1C C2C 124.3(4) . . ?
N1C C1C H1CA 117.8 . . ?
C2C C1C H1CA 117.8 . . ?
C1C C2C C3C 120.0(4) . . ?
C1C C2C H2CA 120.0 . . ?
C3C C2C H2CA 120.0 . . ?
C4C C3C C2C 115.2(4) . . ?
C4C C3C C6C 124.9(4) . . ?
C2C C3C C6C 119.8(4) . . ?
C3C C4C C5C 122.8(4) . . ?
C3C C4C H4CA 118.6 . . ?
C5C C4C H4CA 118.6 . . ?
C4C C5C N1C 121.1(4) . . ?
C4C C5C H5CA 119.5 . . ?
N1C C5C H5CA 119.5 . . ?
C7C C6C N2C 121.9(4) . . ?
C7C C6C C3C 122.8(4) . . ?
N2C C6C C3C 115.2(4) . . ?
C6C C7C C8C 120.2(4) . . ?
C6C C7C H7CA 119.9 . . ?
C8C C7C H7CA 119.9 . . ?
C9C C8C C7C 117.1(4) . . ?
C9C C8C C16C 121.9(4) . . ?
C7C C8C C16C 121.0(4) . . ?
C8C C9C C10C 120.8(4) . . ?
C8C C9C H9CA 119.6 . . ?
C10C C9C H9CA 119.6 . . ?
N2C C10C C9C 121.8(4) . . ?
N2C C10C C13C 115.0(4) . . ?
C9C C10C C13C 123.2(4) . . ?
N3C C11C C12C 121.5(4) . . ?
N3C C11C H11C 119.2 . . ?
C12C C11C H11C 119.2 . . ?
C13C C12C C11C 120.1(4) . . ?
C13C C12C H12C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C12C C13C C14C 117.5(4) . . ?
C12C C13C C10C 120.6(4) . . ?
C14C C13C C10C 121.8(4) . . ?
C15C C14C C13C 118.9(4) . . ?
C15C C14C H14C 120.6 . . ?
C13C C14C H14C 120.6 . . ?
N3C C15C C14C 124.0(4) . . ?
N3C C15C H15C 118.0 . . ?
C14C C15C H15C 118.0 . . ?
C21C C16C C17C 117.8(4) . . ?
C21C C16C C8C 121.4(4) . . ?
C17C C16C C8C 120.8(4) . . ?
C18C C17C C16C 121.3(5) . . ?
C18C C17C H17C 119.3 . . ?
C16C C17C H17C 119.3 . . ?
C17C C18C C19C 120.7(5) . . ?
C17C C18C H18C 119.6 . . ?
C19C C18C H18C 119.6 . . ?
C20C C19C C18C 117.8(5) . . ?
C20C C19C C22C 121.6(5) . . ?
C18C C19C C22C 120.6(5) . . ?
C19C C20C C21C 121.8(5) . . ?
C19C C20C H20C 119.1 . . ?
C21C C20C H20C 119.1 . . ?
C16C C21C C20C 120.5(4) . . ?
C16C C21C H21C 119.7 . . ?
C20C C21C H21C 119.7 . . ?
C31C C22C C23C 119.0(5) . . ?
C31C C22C C19C 119.1(5) . . ?
C23C C22C C19C 121.8(4) . . ?
C24C C23C C28C 118.1(4) . . ?
C24C C23C C22C 122.9(4) . . ?
C28C C23C C22C 119.0(4) . . ?
C25C C24C C23C 122.6(5) . . ?
C25C C24C H24C 118.7 . . ?
C23C C24C H24C 118.7 . . ?
C24C C25C C26C 118.7(5) . . ?
C24C C25C H25C 120.6 . . ?
C26C C25C H25C 120.6 . . ?
C27C C26C C25C 119.3(5) . . ?
C27C C26C H26C 120.3 . . ?
C25C C26C H26C 120.3 . . ?
C26C C27C C28C 122.3(5) . . ?
C26C C27C H27C 118.8 . . ?
C28C C27C H27C 118.8 . . ?
C29C C28C C23C 120.9(5) . . ?
C29C C28C C27C 120.3(5) . . ?
C23C C28C C27C 118.8(5) . . ?
C28C C29C C30C 120.5(5) . . ?
C28C C29C H29C 119.7 . . ?
C30C C29C H29C 119.7 . . ?
C29C C30C C31C 117.7(5) . . ?
C29C C30C H30C 121.2 . . ?
C31C C30C H30C 121.2 . . ?
C22C C31C C30C 122.9(5) . . ?
C22C C31C H31C 118.5 . . ?
C30C C31C H31C 118.5 . . ?
C5D N1D C1D 119.5(3) . . ?
C5D N1D Zn4 124.2(3) . . ?
C1D N1D Zn4 116.1(3) . . ?
C10D N2D C6D 118.6(3) . . ?
C11D N3D C15D 116.1(3) . . ?
C11D N3D Zn1 121.7(3) . 1_554 ?
C15D N3D Zn1 122.2(3) . 1_554 ?
N1D C1D C2D 121.0(4) . . ?
N1D C1D H1DA 119.5 . . ?
C2D C1D H1DA 119.5 . . ?
C3D C2D C1D 121.6(4) . . ?
C3D C2D H2DA 119.2 . . ?
C1D C2D H2DA 119.2 . . ?
C2D C3D C4D 115.7(3) . . ?
C2D C3D C6D 120.5(3) . . ?
C4D C3D C6D 123.7(3) . . ?
C3D C4D C5D 120.3(4) . . ?
C3D C4D H4DA 119.8 . . ?
C5D C4D H4DA 119.8 . . ?
N1D C5D C4D 121.8(4) . . ?
N1D C5D H5DA 119.1 . . ?
C4D C5D H5DA 119.1 . . ?
N2D C6D C7D 121.2(3) . . ?
N2D C6D C3D 115.0(3) . . ?
C7D C6D C3D 123.8(3) . . ?
C8D C7D C6D 120.3(3) . . ?
C8D C7D H7DA 119.8 . . ?
C6D C7D H7DA 119.8 . . ?
C7D C8D C9D 117.5(3) . . ?
C7D C8D C16D 122.2(3) . . ?
C9D C8D C16D 120.3(3) . . ?
C10D C9D C8D 118.2(3) . . ?
C10D C9D H9DA 120.9 . . ?
C8D C9D H9DA 120.9 . . ?
N2D C10D C9D 124.2(3) . . ?
N2D C10D C13D 113.4(3) . . ?
C9D C10D C13D 122.3(3) . . ?
N3D C11D C12D 124.2(4) . . ?
N3D C11D H11D 117.9 . . ?
C12D C11D H11D 117.9 . . ?
C11D C12D C13D 119.6(4) . . ?
C11D C12D H12D 120.2 . . ?
C13D C12D H12D 120.2 . . ?
C12D C13D C14D 116.7(4) . . ?
C12D C13D C10D 120.0(4) . . ?
C14D C13D C10D 123.3(3) . . ?
C15D C14D C13D 118.5(4) . . ?
C15D C14D H14D 120.8 . . ?
C13D C14D H14D 120.8 . . ?
N3D C15D C14D 124.9(4) . . ?
N3D C15D H15D 117.5 . . ?
C14D C15D H15D 117.5 . . ?
C17D C16D C21D 118.0(3) . . ?
C17D C16D C8D 121.2(4) . . ?
C21D C16D C8D 120.7(4) . . ?
C16D C17D C18D 120.9(4) . . ?
C16D C17D H17D 119.6 . . ?
C18D C17D H17D 119.6 . . ?
C17D C18D C19D 120.2(4) . . ?
C17D C18D H18D 119.9 . . ?
C19D C18D H18D 119.9 . . ?
C20D C19D C18D 118.0(4) . . ?
C20D C19D C22D 120.3(4) . . ?
C18D C19D C22D 121.6(4) . . ?
C19D C20D C21D 122.6(4) . . ?
C19D C20D H20D 118.7 . . ?
C21D C20D H20D 118.7 . . ?
C20D C21D C16D 120.2(4) . . ?
C20D C21D H21D 119.9 . . ?
C16D C21D H21D 119.9 . . ?
C31D C22D C23D 119.7(4) . . ?
C31D C22D C19D 119.5(4) . . ?
C23D C22D C19D 120.8(4) . . ?
C24D C23D C28D 119.9(4) . . ?
C24D C23D C22D 123.8(4) . . ?
C28D C23D C22D 116.3(4) . . ?
C25D C24D C23D 120.5(5) . . ?
C25D C24D H24D 119.7 . . ?
C23D C24D H24D 119.7 . . ?
C24D C25D C26D 121.7(6) . . ?
C24D C25D H25D 119.1 . . ?
C26D C25D H25D 119.1 . . ?
C27D C26D C25D 118.7(5) . . ?
C27D C26D H26D 120.6 . . ?
C25D C26D H26D 120.6 . . ?
C26D C27D C28D 123.2(5) . . ?
C26D C27D H27D 118.4 . . ?
C28D C27D H27D 118.4 . . ?
C29D C28D C27D 122.8(4) . . ?
C29D C28D C23D 121.3(5) . . ?
C27D C28D C23D 115.8(5) . . ?
C30D C29D C28D 121.9(4) . . ?
C30D C29D H29D 119.0 . . ?
C28D C29D H29D 119.0 . . ?
C29D C30D C31D 119.0(5) . . ?
C29D C30D H30D 120.5 . . ?
C31D C30D H30D 120.5 . . ?
C22D C31D C30D 121.7(5) . . ?
C22D C31D H31D 119.1 . . ?
C30D C31D H31D 119.1 . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.090

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.017 0.002 0.000 2136.3 567.5
2 0.057 0.943 0.500 1622.5 539.5
_platon_squeeze_details          
;
This equates 0.5 molecules of C16H10 + 6 C6H4Cl2 + 2 MeOH + 2 water per
formula unit.
;
# start Validation Reply Form
_vrf_CHEMW03_squeeze_ZnCl21n     
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: A consequence of SQUEEZE
;
_vrf_PLAT015_squeeze_ZnCl21n     
;
PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ...      Please Do ! 
RESPONSE: File was too large to upload with hkl included
;
_vrf_PLAT051_squeeze_ZnCl21n     
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      47.59 %     
RESPONSE: A consequence of SQUEEZE
;
# end Validation Reply Form


_shelxl_version_number           2013-2


_database_code_depnum_ccdc_archive 'CCDC 1006953'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_squeeze_(ZnCl2(2))n

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C158 H93 Cl22 F20 N12 O2 Zn4'
_chemical_formula_sum            'C158 H93 Cl22 F20 N12 O2 Zn4'
_chemical_formula_weight         3613.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3665(6)
_cell_length_b                   20.7814(8)
_cell_length_c                   26.2162(13)
_cell_angle_alpha                99.654(3)
_cell_angle_beta                 97.510(3)
_cell_angle_gamma                103.905(3)
_cell_volume                     7369.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9465
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      66.43

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_F_000             3306.199
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.137
_shelx_estimated_absorpt_T_min   0.595
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57651
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         68.279
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             25727
_reflns_number_gt                16085
_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. 

Restraints employed to stablise the structure:
isor 0.01 f3b c18b c23b c24b c25b c26b f1b c17b
simu 0.01 f1b c23b
simu 0.005 f2b c24b
simu 0.01 f3b c25b
simu 0.005 f4b c26b
simu 0.01 f5b c27b

;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1150P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25727
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.952
_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
Zn1A Zn 0.61793(4) 0.81471(3) 1.29718(3) 0.03627(16) Uani 1 1 d . . . . .
Cl1A Cl 0.74524(7) 0.90433(7) 1.32439(6) 0.0474(3) Uani 1 1 d . . . . .
Cl2A Cl 0.59635(10) 0.74779(8) 1.21862(5) 0.0565(3) Uani 1 1 d . . . . .
N1A N 0.4889(2) 0.8381(2) 1.30253(15) 0.0329(8) Uani 1 1 d . . . . .
N2A N 0.1378(2) 0.81718(18) 1.30453(14) 0.0281(7) Uani 1 1 d . . . . .
N3A N -0.1658(2) 0.62967(19) 1.26517(14) 0.0317(8) Uani 1 1 d . . . . .
C1A C 0.4822(3) 0.8993(2) 1.3255(2) 0.0335(10) Uani 1 1 d . . . . .
H1AA H 0.5403 0.9344 1.3396 0.040 Uiso 1 1 calc R U . . .
C2A C 0.3934(3) 0.9124(2) 1.32927(18) 0.0311(9) Uani 1 1 d . . . . .
H2AA H 0.3913 0.9561 1.3461 0.037 Uiso 1 1 calc R U . . .
C3A C 0.3082(3) 0.8630(2) 1.30888(18) 0.0328(10) Uani 1 1 d . . . . .
C4A C 0.3143(3) 0.8004(2) 1.2848(2) 0.0378(11) Uani 1 1 d . . . . .
H4AA H 0.2568 0.7649 1.2703 0.045 Uiso 1 1 calc R U . . .
C5A C 0.4054(3) 0.7896(3) 1.2820(2) 0.0382(11) Uani 1 1 d . . . . .
H5AA H 0.4090 0.7464 1.2649 0.046 Uiso 1 1 calc R U . . .
C6A C 0.2095(3) 0.8739(2) 1.31255(17) 0.0286(9) Uani 1 1 d . . . . .
C7A C 0.1928(3) 0.9375(2) 1.32122(18) 0.0330(10) Uani 1 1 d . . . . .
H7AA H 0.2455 0.9769 1.3262 0.040 Uiso 1 1 calc R U . . .
C8A C 0.0968(3) 0.9434(2) 1.32262(17) 0.0299(9) Uani 1 1 d . . . . .
C9A C 0.0236(3) 0.8834(2) 1.31433(17) 0.0306(9) Uani 1 1 d . . . . .
H9AA H -0.0422 0.8845 1.3142 0.037 Uiso 1 1 calc R U . . .
C10A C 0.0468(3) 0.8220(2) 1.30627(16) 0.0279(9) Uani 1 1 d . . . . .
C11A C -0.0699(3) 0.6351(2) 1.26988(19) 0.0364(10) Uani 1 1 d . . . . .
H11A H -0.0490 0.5950 1.2624 0.044 Uiso 1 1 calc R U . . .
C12A C -0.0014(3) 0.6962(2) 1.28498(19) 0.0350(10) Uani 1 1 d . . . . .
H12A H 0.0658 0.6978 1.2887 0.042 Uiso 1 1 calc R U . . .
C13A C -0.0295(3) 0.7560(2) 1.29488(17) 0.0294(9) Uani 1 1 d . . . . .
C14A C -0.1291(3) 0.7491(3) 1.2902(2) 0.0388(11) Uani 1 1 d . . . . .
H14A H -0.1523 0.7883 1.2971 0.047 Uiso 1 1 calc R U . . .
C15A C -0.1940(3) 0.6864(3) 1.2757(2) 0.0451(12) Uani 1 1 d . . . . .
H15A H -0.2617 0.6831 1.2729 0.054 Uiso 1 1 calc R U . . .
C16A C 0.0735(3) 1.0094(2) 1.32883(19) 0.0326(9) Uani 1 1 d . . . . .
C17A C 0.1203(3) 1.0623(2) 1.30627(18) 0.0332(10) Uani 1 1 d . . . . .
H17A H 0.1710 1.0566 1.2875 0.040 Uiso 1 1 calc R U . . .
C18A C 0.0938(3) 1.1225(2) 1.31100(19) 0.0351(10) Uani 1 1 d . . . . .
H18A H 0.1270 1.1582 1.2961 0.042 Uiso 1 1 calc R U . . .
C19A C 0.0183(3) 1.1307(2) 1.33774(18) 0.0319(9) Uani 1 1 d . . . . .
C20A C -0.0301(3) 1.0779(2) 1.35973(18) 0.0342(10) Uani 1 1 d . . . . .
H20A H -0.0812 1.0833 1.3782 0.041 Uiso 1 1 calc R U . . .
C21A C -0.0033(3) 1.0185(2) 1.35443(19) 0.0337(10) Uani 1 1 d . . . . .
H21A H -0.0378 0.9826 1.3685 0.040 Uiso 1 1 calc R U . . .
C22A C -0.0134(3) 1.1936(3) 1.34179(18) 0.0359(10) Uani 1 1 d . . . . .
C23A C 0.0533(3) 1.2586(3) 1.3545(2) 0.0412(11) Uani 1 1 d . . . . .
C24A C 0.0245(4) 1.3182(3) 1.3577(2) 0.0473(12) Uani 1 1 d . . . . .
C25A C -0.0715(5) 1.3151(3) 1.3511(2) 0.0538(15) Uani 1 1 d . . . . .
C26A C -0.1386(4) 1.2534(3) 1.33930(19) 0.0424(12) Uani 1 1 d . . . . .
C27A C -0.1093(4) 1.1951(3) 1.3352(2) 0.0399(11) Uani 1 1 d . . . . .
F1A F 0.1494(2) 1.26415(16) 1.36340(15) 0.0572(8) Uani 1 1 d . . . . .
F2A F 0.0929(3) 1.37726(16) 1.36889(15) 0.0635(9) Uani 1 1 d . . . . .
F3A F -0.1007(3) 1.37178(19) 1.35452(16) 0.0710(10) Uani 1 1 d . . . . .
F4A F -0.2348(2) 1.24976(18) 1.33120(13) 0.0556(8) Uani 1 1 d . . . . .
F5A F -0.18048(19) 1.13575(15) 1.32197(12) 0.0456(7) Uani 1 1 d . . . . .
Zn1B Zn -0.26228(4) 0.53612(3) 1.23486(2) 0.03466(15) Uani 1 1 d . . . . .
Cl1B Cl -0.37927(7) 0.51242(7) 1.28174(5) 0.0473(3) Uani 1 1 d . . . . .
Cl2B Cl -0.17869(9) 0.46070(7) 1.21857(6) 0.0551(3) Uani 1 1 d . . . . .
N1B N -0.3187(2) 0.5509(2) 1.16234(15) 0.0343(8) Uani 1 1 d . . . . .
N2B N -0.3935(3) 0.5635(2) 0.97265(16) 0.0375(9) Uani 1 1 d . . . . .
N3B N -0.3058(3) 0.4916(2) 0.79569(16) 0.0386(9) Uani 1 1 d . . . . .
C1B C -0.3830(3) 0.5897(3) 1.1587(2) 0.0398(11) Uani 1 1 d . . . . .
H1BA H -0.4024 0.6087 1.1899 0.048 Uiso 1 1 calc R U . . .
C2B C -0.4201(3) 0.6020(3) 1.1118(2) 0.0420(11) Uani 1 1 d . . . . .
H2BA H -0.4647 0.6291 1.1110 0.050 Uiso 1 1 calc R U . . .
C3B C -0.3936(3) 0.5756(2) 1.06486(19) 0.0378(10) Uani 1 1 d . . . . .
C4B C -0.3256(3) 0.5379(3) 1.0706(2) 0.0413(11) Uani 1 1 d . . . . .
H4BA H -0.3032 0.5191 1.0405 0.050 Uiso 1 1 calc R U . . .
C5B C -0.2912(3) 0.5278(3) 1.1183(2) 0.0417(11) Uani 1 1 d . . . . .
H5BA H -0.2444 0.5024 1.1203 0.050 Uiso 1 1 calc R U . . .
C6B C -0.4311(3) 0.5884(3) 1.01291(19) 0.0386(11) Uani 1 1 d . . . . .
C7B C -0.5049(3) 0.6212(3) 1.0071(2) 0.0448(12) Uani 1 1 d . . . . .
H7BA H -0.5329 0.6355 1.0364 0.054 Uiso 1 1 calc R U . . .
C8B C -0.5369(4) 0.6327(3) 0.9576(2) 0.0474(12) Uani 1 1 d . . . . .
C9B C -0.4937(3) 0.6093(3) 0.9155(2) 0.0440(12) Uani 1 1 d . . . . .
H9BA H -0.5113 0.6177 0.8816 0.053 Uiso 1 1 calc R U . . .
C10B C -0.4249(3) 0.5736(2) 0.92441(19) 0.0369(10) Uani 1 1 d . . . . .
C11B C -0.2571(3) 0.5064(3) 0.8441(2) 0.0505(14) Uani 1 1 d . . . . .
H11B H -0.1936 0.4999 0.8494 0.061 Uiso 1 1 calc R U . . .
C12B C -0.2929(3) 0.5311(3) 0.8881(2) 0.0512(13) Uani 1 1 d . . . . .
H12B H -0.2561 0.5394 0.9225 0.061 Uiso 1 1 calc R U . . .
C13B C -0.3839(3) 0.5429(2) 0.8799(2) 0.0374(10) Uani 1 1 d . . . . .
C14B C -0.4350(3) 0.5273(2) 0.82877(19) 0.0359(10) Uani 1 1 d . . . . .
H14B H -0.4983 0.5339 0.8223 0.043 Uiso 1 1 calc R U . . .
C15B C -0.3960(3) 0.5029(2) 0.78809(18) 0.0356(10) Uani 1 1 d . . . . .
H15B H -0.4321 0.4934 0.7534 0.043 Uiso 1 1 calc R U . . .
C16B C -0.6167(4) 0.6664(4) 0.9483(2) 0.0559(15) Uani 1 1 d . . . . .
C17B C -0.6357(6) 0.7136(5) 0.9881(3) 0.092(3) Uani 1 1 d . U . . .
H17B H -0.5922 0.7282 1.0209 0.110 Uiso 1 1 calc R U . . .
C18B C -0.7137(7) 0.7389(6) 0.9812(4) 0.116(3) Uani 1 1 d . U . . .
H18B H -0.7264 0.7689 1.0094 0.139 Uiso 1 1 calc R U . . .
C19B C -0.7758(6) 0.7203(5) 0.9320(2) 0.086(3) Uani 1 1 d . . . . .
C20B C -0.7535(5) 0.6803(4) 0.8923(2) 0.0671(19) Uani 1 1 d . . . . .
H20B H -0.7921 0.6702 0.8582 0.081 Uiso 1 1 calc R U . . .
C21B C -0.6757(5) 0.6539(4) 0.9005(2) 0.0667(18) Uani 1 1 d . . . . .
H21B H -0.6620 0.6255 0.8717 0.080 Uiso 1 1 calc R U . . .
C22B C -0.8627(6) 0.7472(6) 0.9232(2) 0.089(3) Uani 1 1 d . . . . .
C23B C -0.8544(7) 0.8139(6) 0.9302(3) 0.097(3) Uani 1 1 d . U . . .
C24B C -0.9324(9) 0.8463(7) 0.9232(4) 0.126(3) Uani 1 1 d . U . . .
C25B C -1.0290(9) 0.7924(9) 0.9106(4) 0.129(3) Uani 1 1 d . U . . .
C26B C -1.0380(7) 0.7290(8) 0.9022(3) 0.112(3) Uani 1 1 d . U . . .
C27B C -0.9553(8) 0.7061(8) 0.9083(3) 0.114(4) Uani 1 1 d . U . . .
F1B F -0.7599(5) 0.8659(4) 0.9450(2) 0.123(2) Uani 1 1 d . U . . .
F2B F -0.9169(5) 0.9123(4) 0.9331(2) 0.150(3) Uani 1 1 d . U . . .
F3B F -1.1004(4) 0.8238(4) 0.9041(2) 0.160(3) Uani 1 1 d . U . . .
F4B F -1.1245(4) 0.6900(4) 0.8894(2) 0.144(2) Uani 1 1 d . U . . .
F5B F -0.9692(4) 0.6403(5) 0.9015(2) 0.129(2) Uani 1 1 d . U . . .
Zn1C Zn -0.24011(4) 0.47189(3) 0.73269(3) 0.04015(16) Uani 1 1 d . . . . .
Cl1C Cl -0.34123(9) 0.45689(8) 0.65783(5) 0.0526(3) Uani 1 1 d . . . . .
Cl2C Cl -0.15655(10) 0.39844(8) 0.74792(8) 0.0710(5) Uani 1 1 d . . . . .
N1C N -0.1426(3) 0.5675(2) 0.74911(17) 0.0398(9) Uani 1 1 d . . . . .
N2C N 0.1572(2) 0.7582(2) 0.78916(15) 0.0371(9) Uani 1 1 d . . . . .
N3C N 0.5104(2) 0.7841(2) 0.79136(14) 0.0325(8) Uani 1 1 d . . . . .
C1C C -0.0478(3) 0.5743(3) 0.7533(2) 0.0397(11) Uani 1 1 d . . . . .
H1CA H -0.0255 0.5347 0.7472 0.048 Uiso 1 1 calc R U . . .
C2C C 0.0194(3) 0.6359(3) 0.7659(2) 0.0411(11) Uani 1 1 d . . . . .
H2CA H 0.0870 0.6385 0.7699 0.049 Uiso 1 1 calc R U . . .
C3C C -0.0113(3) 0.6953(2) 0.77306(17) 0.0341(10) Uani 1 1 d . . . . .
C4C C -0.1109(3) 0.6868(3) 0.7685(2) 0.0406(11) Uani 1 1 d . . . . .
H4CA H -0.1358 0.7254 0.7738 0.049 Uiso 1 1 calc R U . . .
C5C C -0.1725(3) 0.6240(3) 0.7565(2) 0.0448(12) Uani 1 1 d . . . . .
H5CA H -0.2405 0.6197 0.7531 0.054 Uiso 1 1 calc R U . . .
C6C C 0.0631(3) 0.7621(2) 0.78557(18) 0.0333(10) Uani 1 1 d . . . . .
C7C C 0.0391(3) 0.8229(2) 0.79171(17) 0.0333(10) Uani 1 1 d . . . . .
H7CA H -0.0269 0.8239 0.7903 0.040 Uiso 1 1 calc R U . . .
C8C C 0.1137(3) 0.8834(3) 0.80013(18) 0.0374(10) Uani 1 1 d . . . . .
C9C C 0.2102(3) 0.8790(3) 0.80313(19) 0.0398(11) Uani 1 1 d . . . . .
H9CA H 0.2628 0.9187 0.8089 0.048 Uiso 1 1 calc R U . . .
C10C C 0.2271(3) 0.8160(3) 0.79755(18) 0.0351(10) Uani 1 1 d . . . . .
C11C C 0.5007(3) 0.8471(3) 0.8092(2) 0.0389(11) Uani 1 1 d . . . . .
H11C H 0.5573 0.8843 0.8195 0.047 Uiso 1 1 calc R U . . .
C12C C 0.4123(3) 0.8579(3) 0.8128(2) 0.0388(11) Uani 1 1 d . . . . .
H12C H 0.4081 0.9026 0.8255 0.047 Uiso 1 1 calc R U . . .
C13C C 0.3273(3) 0.8050(3) 0.79799(19) 0.0370(10) Uani 1 1 d . . . . .
C14C C 0.3390(3) 0.7416(3) 0.7805(2) 0.0434(12) Uani 1 1 d . . . . .
H14C H 0.2835 0.7036 0.7702 0.052 Uiso 1 1 calc R U . . .
C15C C 0.4298(3) 0.7331(3) 0.7779(2) 0.0415(11) Uani 1 1 d . . . . .
H15C H 0.4356 0.6887 0.7660 0.050 Uiso 1 1 calc R U . . .
C16C C 0.0920(3) 0.9498(2) 0.8042(2) 0.0377(10) Uani 1 1 d . . . . .
C17C C 0.1465(3) 1.0012(3) 0.7833(2) 0.0422(11) Uani 1 1 d . . . . .
H17C H 0.1963 0.9927 0.7647 0.051 Uiso 1 1 calc R U . . .
C18C C 0.1283(3) 1.0638(3) 0.7894(2) 0.0449(12) Uani 1 1 d . . . . .
H18C H 0.1668 1.0979 0.7752 0.054 Uiso 1 1 calc R U . . .
C19C C 0.0561(3) 1.0789(2) 0.81555(19) 0.0374(10) Uani 1 1 d . . . . .
C20C C -0.0005(3) 1.0262(3) 0.8359(2) 0.0395(11) Uani 1 1 d . . . . .
H20C H -0.0509 1.0344 0.8540 0.047 Uiso 1 1 calc R U . . .
C21C C 0.0174(3) 0.9638(2) 0.82951(19) 0.0350(10) Uani 1 1 d . . . . .
H21C H -0.0221 0.9290 0.8427 0.042 Uiso 1 1 calc R U . . .
C22C C 0.0420(3) 1.1471(3) 0.82454(18) 0.0401(11) Uani 1 1 d . . . . .
C23C C 0.1155(4) 1.2058(3) 0.8389(2) 0.0482(13) Uani 1 1 d . . . . .
C24C C 0.1013(6) 1.2697(3) 0.8451(2) 0.0638(18) Uani 1 1 d . . . . .
C25C C 0.0089(5) 1.2774(3) 0.8397(2) 0.0577(15) Uani 1 1 d . . . . .
C26C C -0.0664(5) 1.2219(3) 0.8256(2) 0.0563(15) Uani 1 1 d . . . . .
C27C C -0.0520(4) 1.1576(3) 0.8185(2) 0.0446(12) Uani 1 1 d . . . . .
F1C F 0.2095(2) 1.2010(2) 0.84738(17) 0.0763(11) Uani 1 1 d . . . . .
F2C F 0.1789(3) 1.3246(2) 0.85940(19) 0.0931(14) Uani 1 1 d . . . . .
F3C F -0.0028(4) 1.3408(2) 0.84654(17) 0.0874(13) Uani 1 1 d . . . . .
F4C F -0.1595(3) 1.2283(2) 0.81977(16) 0.0729(10) Uani 1 1 d . . . . .
F5C F -0.1302(2) 1.10587(17) 0.80339(13) 0.0541(8) Uani 1 1 d . . . . .
Zn1D Zn 0.64128(4) 0.76465(3) 0.78223(2) 0.03409(15) Uani 1 1 d . . . . .
Cl1D Cl 0.65311(9) 0.68598(7) 0.82796(5) 0.0476(3) Uani 1 1 d . . . . .
Cl2D Cl 0.76337(8) 0.85610(7) 0.79264(5) 0.0494(3) Uani 1 1 d . . . . .
N1D N 0.6199(2) 0.7155(2) 0.70415(16) 0.0385(9) Uani 1 1 d . . . . .
N2D N 0.6341(2) 0.6551(2) 0.51248(16) 0.0355(8) Uani 1 1 d . . . . .
N3D N 0.6249(2) 0.7524(2) 0.35056(16) 0.0339(8) Uani 1 1 d . . . . .
C1D C 0.5930(3) 0.6489(3) 0.68947(19) 0.0388(11) Uani 1 1 d . . . . .
H1DA H 0.5703 0.6232 0.7142 0.047 Uiso 1 1 calc R U . . .
C2D C 0.5959(3) 0.6149(3) 0.6406(2) 0.0436(11) Uani 1 1 d . . . . .
H2DA H 0.5781 0.5668 0.6325 0.052 Uiso 1 1 calc R U . . .
C3D C 0.6250(3) 0.6511(2) 0.6024(2) 0.0361(10) Uani 1 1 d . . . . .
C4D C 0.6468(3) 0.7216(2) 0.6169(2) 0.0392(11) Uani 1 1 d . . . . .
H4DA H 0.6629 0.7487 0.5919 0.047 Uiso 1 1 calc R U . . .
C5D C 0.6450(3) 0.7517(3) 0.66763(19) 0.0399(11) Uani 1 1 d . . . . .
H5DA H 0.6620 0.7998 0.6772 0.048 Uiso 1 1 calc R U . . .
C6D C 0.6303(3) 0.6177(2) 0.54897(18) 0.0304(9) Uani 1 1 d . . . . .
C7D C 0.6343(3) 0.5511(2) 0.53720(19) 0.0346(10) Uani 1 1 d . . . . .
H7DA H 0.6379 0.5269 0.5648 0.041 Uiso 1 1 calc R U . . .
C8D C 0.6334(3) 0.5194(2) 0.48746(19) 0.0343(10) Uani 1 1 d . . . . .
C9D C 0.6294(3) 0.5582(2) 0.44794(18) 0.0339(10) Uani 1 1 d . . . . .
H9DA H 0.6255 0.5382 0.4121 0.041 Uiso 1 1 calc R U . . .
C10D C 0.6312(3) 0.6253(2) 0.46266(18) 0.0302(9) Uani 1 1 d . . . . .
C11D C 0.6686(4) 0.7790(3) 0.4001(2) 0.0482(12) Uani 1 1 d . . . . .
H11D H 0.6989 0.8262 0.4103 0.058 Uiso 1 1 calc R U . . .
C12D C 0.6705(3) 0.7378(3) 0.4378(2) 0.0455(12) Uani 1 1 d . . . . .
H12D H 0.7005 0.7576 0.4734 0.055 Uiso 1 1 calc R U . . .
C13D C 0.6291(3) 0.6697(2) 0.42299(19) 0.0325(10) Uani 1 1 d . . . . .
C14D C 0.5852(3) 0.6430(2) 0.37148(19) 0.0373(10) Uani 1 1 d . . . . .
H14D H 0.5563 0.5957 0.3599 0.045 Uiso 1 1 calc R U . . .
C15D C 0.5838(3) 0.6862(3) 0.33688(19) 0.0391(11) Uani 1 1 d . . . . .
H15D H 0.5519 0.6675 0.3015 0.047 Uiso 1 1 calc R U . . .
C16D C 0.6343(3) 0.4471(2) 0.47338(19) 0.0339(10) Uani 1 1 d . . . . .
C17D C 0.5975(3) 0.4023(2) 0.50486(19) 0.0346(10) Uani 1 1 d . . . . .
H17D H 0.5712 0.4183 0.5343 0.042 Uiso 1 1 calc R U . . .
C18D C 0.5989(3) 0.3349(2) 0.4938(2) 0.0379(10) Uani 1 1 d . . . . .
H18D H 0.5731 0.3053 0.5155 0.046 Uiso 1 1 calc R U . . .
C19D C 0.6380(3) 0.3108(2) 0.45110(19) 0.0367(10) Uani 1 1 d . . . . .
C20D C 0.6741(4) 0.3544(3) 0.4197(2) 0.0449(12) Uani 1 1 d . . . . .
H20D H 0.7012 0.3382 0.3906 0.054 Uiso 1 1 calc R U . . .
C21D C 0.6714(3) 0.4213(3) 0.4301(2) 0.0417(11) Uani 1 1 d . . . . .
H21D H 0.6952 0.4502 0.4074 0.050 Uiso 1 1 calc R U . . .
C22D C 0.6431(3) 0.2388(3) 0.4421(2) 0.0423(11) Uani 1 1 d . . . . .
C23D C 0.5605(4) 0.1850(3) 0.4341(2) 0.0490(13) Uani 1 1 d . . . . .
C24D C 0.5673(4) 0.1186(3) 0.4269(3) 0.0582(15) Uani 1 1 d . . . . .
C25D C 0.6550(4) 0.1045(3) 0.4251(2) 0.0538(14) Uani 1 1 d . . . . .
C26D C 0.7384(4) 0.1567(3) 0.4332(2) 0.0482(13) Uani 1 1 d . . . . .
C27D C 0.7310(3) 0.2228(3) 0.4415(2) 0.0401(11) Uani 1 1 d . . . . .
F1D F 0.4722(2) 0.19495(17) 0.43492(17) 0.0661(10) Uani 1 1 d . . . . .
F2D F 0.4846(3) 0.06666(17) 0.42004(17) 0.0743(11) Uani 1 1 d . . . . .
F3D F 0.6592(3) 0.03941(17) 0.41729(16) 0.0712(10) Uani 1 1 d . . . . .
F4D F 0.8242(2) 0.14273(18) 0.43485(14) 0.0585(8) Uani 1 1 d . . . . .
F5D F 0.81446(18) 0.27232(15) 0.44970(12) 0.0455(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. 
;

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
Zn1A N1A 2.043(3) . ?
Zn1A N3D 2.068(4) 1_556 ?
Zn1A Cl1A 2.2133(14) . ?
Zn1A Cl2A 2.2221(16) . ?
N1A C1A 1.343(6) . ?
N1A C5A 1.346(6) . ?
N2A C6A 1.331(6) . ?
N2A C10A 1.342(5) . ?
N3A C15A 1.335(6) . ?
N3A C11A 1.342(5) . ?
N3A Zn1B 2.057(4) . ?
C1A C2A 1.380(6) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.371(7) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.376(7) . ?
C3A C6A 1.501(5) . ?
C4A C5A 1.390(6) . ?
C4A H4AA 0.9500 . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.386(6) . ?
C7A C8A 1.419(5) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.388(6) . ?
C8A C16A 1.476(6) . ?
C9A C10A 1.384(6) . ?
C9A H9AA 0.9500 . ?
C10A C13A 1.492(6) . ?
C11A C12A 1.366(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.393(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.390(6) . ?
C14A C15A 1.367(7) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C21A 1.398(6) . ?
C16A C17A 1.406(6) . ?
C17A C18A 1.385(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.395(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.403(6) . ?
C19A C22A 1.477(6) . ?
C20A C21A 1.369(6) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C27A 1.375(6) . ?
C22A C23A 1.413(7) . ?
C23A F1A 1.343(6) . ?
C23A C24A 1.392(7) . ?
C24A F2A 1.334(7) . ?
C24A C25A 1.351(8) . ?
C25A F3A 1.336(6) . ?
C25A C26A 1.365(9) . ?
C26A F4A 1.353(6) . ?
C26A C27A 1.367(7) . ?
C27A F5A 1.358(6) . ?
Zn1B N1B 2.068(4) . ?
Zn1B Cl2B 2.2125(13) . ?
Zn1B Cl1B 2.2187(13) . ?
N1B C5B 1.319(6) . ?
N1B C1B 1.369(6) . ?
N2B C6B 1.332(6) . ?
N2B C10B 1.354(6) . ?
N3B C11B 1.314(7) . ?
N3B C15B 1.367(6) . ?
N3B Zn1C 2.038(4) . ?
C1B C2B 1.366(7) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.399(7) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.400(7) . ?
C3B C6B 1.488(7) . ?
C4B C5B 1.354(7) . ?
C4B H4BA 0.9500 . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.398(7) . ?
C7B C8B 1.397(7) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.409(7) . ?
C8B C16B 1.496(7) . ?
C9B C10B 1.389(7) . ?
C9B H9BA 0.9500 . ?
C10B C13B 1.492(7) . ?
C11B C12B 1.393(8) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.384(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.387(7) . ?
C14B C15B 1.348(7) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C21B 1.364(8) . ?
C16B C17B 1.411(9) . ?
C17B C18B 1.350(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.407(11) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.343(9) . ?
C19B C22B 1.492(8) . ?
C20B C21B 1.368(8) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.342(14) . ?
C22B C27B 1.363(16) . ?
C23B C24B 1.447(11) . ?
C23B F1B 1.476(13) . ?
C24B F2B 1.310(14) . ?
C24B C25B 1.516(19) . ?
C25B C26B 1.272(17) . ?
C25B F3B 1.350(11) . ?
C26B F4B 1.276(13) . ?
C26B C27B 1.382(12) . ?
C27B F5B 1.312(14) . ?
Zn1C N1C 2.076(4) . ?
Zn1C Cl2C 2.2114(15) . ?
Zn1C Cl1C 2.2115(14) . ?
N1C C1C 1.323(5) . ?
N1C C5C 1.338(6) . ?
N2C C10C 1.332(6) . ?
N2C C6C 1.364(5) . ?
N3C C15C 1.329(6) . ?
N3C C11C 1.360(6) . ?
N3C Zn1D 2.052(3) . ?
C1C C2C 1.364(7) . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.399(6) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.385(6) . ?
C3C C6C 1.490(7) . ?
C4C C5C 1.350(7) . ?
C4C H4CA 0.9500 . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.378(6) . ?
C7C C8C 1.406(7) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.404(6) . ?
C8C C16C 1.478(7) . ?
C9C C10C 1.374(7) . ?
C9C H9CA 0.9500 . ?
C10C C13C 1.510(5) . ?
C11C C12C 1.355(6) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.392(7) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.377(7) . ?
C14C C15C 1.367(6) . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
C16C C21C 1.393(6) . ?
C16C C17C 1.401(7) . ?
C17C C18C 1.375(7) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.384(7) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.423(7) . ?
C19C C22C 1.464(7) . ?
C20C C21C 1.370(7) . ?
C20C H20C 0.9500 . ?
C21C H21C 0.9500 . ?
C22C C23C 1.366(8) . ?
C22C C27C 1.412(7) . ?
C23C F1C 1.369(6) . ?
C23C C24C 1.378(8) . ?
C24C F2C 1.349(8) . ?
C24C C25C 1.366(10) . ?
C25C C26C 1.338(10) . ?
C25C F3C 1.353(7) . ?
C26C F4C 1.367(7) . ?
C26C C27C 1.385(8) . ?
C27C F5C 1.318(7) . ?
Zn1D N1D 2.077(4) . ?
Zn1D Cl2D 2.2049(14) . ?
Zn1D Cl1D 2.2082(14) . ?
N1D C1D 1.317(6) . ?
N1D C5D 1.347(6) . ?
N2D C6D 1.328(6) . ?
N2D C10D 1.339(6) . ?
N3D C15D 1.327(6) . ?
N3D C11D 1.329(7) . ?
N3D Zn1A 2.068(4) 1_554 ?
C1D C2D 1.367(7) . ?
C1D H1DA 0.9500 . ?
C2D C3D 1.398(7) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.396(7) . ?
C3D C6D 1.475(7) . ?
C4D C5D 1.378(7) . ?
C4D H4DA 0.9500 . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.384(6) . ?
C7D C8D 1.355(7) . ?
C7D H7DA 0.9500 . ?
C8D C9D 1.419(6) . ?
C8D C16D 1.490(7) . ?
C9D C10D 1.377(6) . ?
C9D H9DA 0.9500 . ?
C10D C13D 1.503(6) . ?
C11D C12D 1.413(8) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.365(7) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.373(7) . ?
C14D C15D 1.380(7) . ?
C14D H14D 0.9500 . ?
C15D H15D 0.9500 . ?
C16D C21D 1.398(7) . ?
C16D C17D 1.401(6) . ?
C17D C18D 1.386(7) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.390(7) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.379(7) . ?
C19D C22D 1.496(7) . ?
C20D C21D 1.381(7) . ?
C20D H20D 0.9500 . ?
C21D H21D 0.9500 . ?
C22D C27D 1.382(6) . ?
C22D C23D 1.386(7) . ?
C23D F1D 1.336(6) . ?
C23D C24D 1.390(8) . ?
C24D C25D 1.365(9) . ?
C24D F2D 1.368(7) . ?
C25D F3D 1.352(6) . ?
C25D C26D 1.374(9) . ?
C26D F4D 1.328(6) . ?
C26D C27D 1.387(7) . ?
C27D F5D 1.345(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
N1A Zn1A N3D 103.05(14) . 1_556 ?
N1A Zn1A Cl1A 112.52(12) . . ?
N3D Zn1A Cl1A 106.91(11) 1_556 . ?
N1A Zn1A Cl2A 106.20(12) . . ?
N3D Zn1A Cl2A 105.30(12) 1_556 . ?
Cl1A Zn1A Cl2A 121.17(6) . . ?
C1A N1A C5A 117.8(3) . . ?
C1A N1A Zn1A 123.8(3) . . ?
C5A N1A Zn1A 118.4(3) . . ?
C6A N2A C10A 118.7(4) . . ?
C15A N3A C11A 118.1(4) . . ?
C15A N3A Zn1B 122.9(3) . . ?
C11A N3A Zn1B 118.7(3) . . ?
N1A C1A C2A 121.8(4) . . ?
N1A C1A H1AA 119.1 . . ?
C2A C1A H1AA 119.1 . . ?
C3A C2A C1A 120.6(4) . . ?
C3A C2A H2AA 119.7 . . ?
C1A C2A H2AA 119.7 . . ?
C2A C3A C4A 118.0(4) . . ?
C2A C3A C6A 123.1(4) . . ?
C4A C3A C6A 119.0(4) . . ?
C3A C4A C5A 119.3(4) . . ?
C3A C4A H4AA 120.3 . . ?
C5A C4A H4AA 120.3 . . ?
N1A C5A C4A 122.4(4) . . ?
N1A C5A H5AA 118.8 . . ?
C4A C5A H5AA 118.8 . . ?
N2A C6A C7A 122.2(3) . . ?
N2A C6A C3A 114.5(4) . . ?
C7A C6A C3A 123.2(4) . . ?
C6A C7A C8A 119.8(4) . . ?
C6A C7A H7AA 120.1 . . ?
C8A C7A H7AA 120.1 . . ?
C9A C8A C7A 116.7(4) . . ?
C9A C8A C16A 120.8(3) . . ?
C7A C8A C16A 122.4(4) . . ?
C10A C9A C8A 119.8(4) . . ?
C10A C9A H9AA 120.1 . . ?
C8A C9A H9AA 120.1 . . ?
N2A C10A C9A 122.8(4) . . ?
N2A C10A C13A 115.1(4) . . ?
C9A C10A C13A 121.9(3) . . ?
N3A C11A C12A 122.3(4) . . ?
N3A C11A H11A 118.8 . . ?
C12A C11A H11A 118.8 . . ?
C11A C12A C13A 120.4(4) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C14A C13A C12A 116.2(4) . . ?
C14A C13A C10A 124.8(4) . . ?
C12A C13A C10A 118.8(3) . . ?
C15A C14A C13A 120.6(4) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
N3A C15A C14A 122.4(4) . . ?
N3A C15A H15A 118.8 . . ?
C14A C15A H15A 118.8 . . ?
C21A C16A C17A 117.9(4) . . ?
C21A C16A C8A 119.3(4) . . ?
C17A C16A C8A 122.6(4) . . ?
C18A C17A C16A 121.1(4) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 119.7(4) . . ?
C17A C18A H18A 120.2 . . ?
C19A C18A H18A 120.2 . . ?
C18A C19A C20A 119.8(4) . . ?
C18A C19A C22A 120.6(4) . . ?
C20A C19A C22A 119.6(4) . . ?
C21A C20A C19A 119.8(4) . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C20A C21A C16A 121.7(4) . . ?
C20A C21A H21A 119.1 . . ?
C16A C21A H21A 119.1 . . ?
C27A C22A C23A 113.6(4) . . ?
C27A C22A C19A 123.9(5) . . ?
C23A C22A C19A 122.4(4) . . ?
F1A C23A C24A 117.4(5) . . ?
F1A C23A C22A 119.5(4) . . ?
C24A C23A C22A 123.0(5) . . ?
F2A C24A C25A 121.7(5) . . ?
F2A C24A C23A 118.8(5) . . ?
C25A C24A C23A 119.4(5) . . ?
F3A C25A C24A 120.4(6) . . ?
F3A C25A C26A 120.1(5) . . ?
C24A C25A C26A 119.5(5) . . ?
F4A C26A C25A 119.9(4) . . ?
F4A C26A C27A 119.6(5) . . ?
C25A C26A C27A 120.5(5) . . ?
F5A C27A C26A 117.0(4) . . ?
F5A C27A C22A 119.2(4) . . ?
C26A C27A C22A 123.8(5) . . ?
N3A Zn1B N1B 100.21(15) . . ?
N3A Zn1B Cl2B 108.70(10) . . ?
N1B Zn1B Cl2B 105.97(12) . . ?
N3A Zn1B Cl1B 112.48(11) . . ?
N1B Zn1B Cl1B 110.48(10) . . ?
Cl2B Zn1B Cl1B 117.43(6) . . ?
C5B N1B C1B 116.7(4) . . ?
C5B N1B Zn1B 123.0(3) . . ?
C1B N1B Zn1B 120.2(3) . . ?
C6B N2B C10B 118.2(4) . . ?
C11B N3B C15B 117.8(4) . . ?
C11B N3B Zn1C 121.4(3) . . ?
C15B N3B Zn1C 119.6(3) . . ?
C2B C1B N1B 122.0(4) . . ?
C2B C1B H1BA 119.0 . . ?
N1B C1B H1BA 119.0 . . ?
C1B C2B C3B 121.3(4) . . ?
C1B C2B H2BA 119.4 . . ?
C3B C2B H2BA 119.4 . . ?
C2B C3B C4B 114.7(4) . . ?
C2B C3B C6B 123.2(4) . . ?
C4B C3B C6B 122.0(4) . . ?
C5B C4B C3B 121.1(5) . . ?
C5B C4B H4BA 119.5 . . ?
C3B C4B H4BA 119.5 . . ?
N1B C5B C4B 124.1(4) . . ?
N1B C5B H5BA 118.0 . . ?
C4B C5B H5BA 118.0 . . ?
N2B C6B C7B 123.0(4) . . ?
N2B C6B C3B 115.7(4) . . ?
C7B C6B C3B 121.2(4) . . ?
C8B C7B C6B 119.1(5) . . ?
C8B C7B H7BA 120.5 . . ?
C6B C7B H7BA 120.5 . . ?
C7B C8B C9B 117.8(5) . . ?
C7B C8B C16B 122.1(5) . . ?
C9B C8B C16B 120.1(5) . . ?
C10B C9B C8B 119.0(5) . . ?
C10B C9B H9BA 120.5 . . ?
C8B C9B H9BA 120.5 . . ?
N2B C10B C9B 122.7(4) . . ?
N2B C10B C13B 116.8(4) . . ?
C9B C10B C13B 120.5(4) . . ?
N3B C11B C12B 124.1(4) . . ?
N3B C11B H11B 118.0 . . ?
C12B C11B H11B 118.0 . . ?
C13B C12B C11B 117.6(5) . . ?
C13B C12B H12B 121.2 . . ?
C11B C12B H12B 121.2 . . ?
C12B C13B C14B 118.0(5) . . ?
C12B C13B C10B 121.2(5) . . ?
C14B C13B C10B 120.7(4) . . ?
C15B C14B C13B 121.0(4) . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B H14B 119.5 . . ?
C14B C15B N3B 121.4(4) . . ?
C14B C15B H15B 119.3 . . ?
N3B C15B H15B 119.3 . . ?
C21B C16B C17B 115.4(5) . . ?
C21B C16B C8B 122.3(5) . . ?
C17B C16B C8B 122.3(5) . . ?
C18B C17B C16B 122.2(7) . . ?
C18B C17B H17B 118.9 . . ?
C16B C17B H17B 118.9 . . ?
C17B C18B C19B 119.3(8) . . ?
C17B C18B H18B 120.3 . . ?
C19B C18B H18B 120.3 . . ?
C20B C19B C18B 119.0(6) . . ?
C20B C19B C22B 120.3(6) . . ?
C18B C19B C22B 120.6(7) . . ?
C19B C20B C21B 120.5(6) . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B H20B 119.7 . . ?
C16B C21B C20B 123.0(6) . . ?
C16B C21B H21B 118.5 . . ?
C20B C21B H21B 118.5 . . ?
C23B C22B C27B 115.6(8) . . ?
C23B C22B C19B 121.8(9) . . ?
C27B C22B C19B 122.6(10) . . ?
C22B C23B C24B 127.2(11) . . ?
C22B C23B F1B 123.2(7) . . ?
C24B C23B F1B 109.6(10) . . ?
F2B C24B C23B 122.4(12) . . ?
F2B C24B C25B 128.3(9) . . ?
C23B C24B C25B 108.8(11) . . ?
C26B C25B F3B 127.3(14) . . ?
C26B C25B C24B 124.6(10) . . ?
F3B C25B C24B 107.6(12) . . ?
C25B C26B F4B 117.1(10) . . ?
C25B C26B C27B 119.1(13) . . ?
F4B C26B C27B 123.8(14) . . ?
F5B C27B C22B 119.0(8) . . ?
F5B C27B C26B 116.4(12) . . ?
C22B C27B C26B 124.5(13) . . ?
N3B Zn1C N1C 94.25(16) . . ?
N3B Zn1C Cl2C 107.83(12) . . ?
N1C Zn1C Cl2C 107.74(11) . . ?
N3B Zn1C Cl1C 111.23(11) . . ?
N1C Zn1C Cl1C 110.18(12) . . ?
Cl2C Zn1C Cl1C 122.01(7) . . ?
C1C N1C C5C 117.6(4) . . ?
C1C N1C Zn1C 120.6(3) . . ?
C5C N1C Zn1C 121.8(3) . . ?
C10C N2C C6C 117.6(4) . . ?
C15C N3C C11C 117.6(4) . . ?
C15C N3C Zn1D 118.8(3) . . ?
C11C N3C Zn1D 123.5(3) . . ?
N1C C1C C2C 122.8(4) . . ?
N1C C1C H1CA 118.6 . . ?
C2C C1C H1CA 118.6 . . ?
C1C C2C C3C 119.9(4) . . ?
C1C C2C H2CA 120.1 . . ?
C3C C2C H2CA 120.1 . . ?
C4C C3C C2C 116.3(4) . . ?
C4C C3C C6C 124.7(4) . . ?
C2C C3C C6C 119.0(4) . . ?
C5C C4C C3C 120.1(4) . . ?
C5C C4C H4CA 119.9 . . ?
C3C C4C H4CA 119.9 . . ?
N1C C5C C4C 123.3(4) . . ?
N1C C5C H5CA 118.4 . . ?
C4C C5C H5CA 118.4 . . ?
N2C C6C C7C 122.6(4) . . ?
N2C C6C C3C 114.6(4) . . ?
C7C C6C C3C 122.8(4) . . ?
C6C C7C C8C 119.0(4) . . ?
C6C C7C H7CA 120.5 . . ?
C8C C7C H7CA 120.5 . . ?
C9C C8C C7C 118.1(4) . . ?
C9C C8C C16C 120.4(5) . . ?
C7C C8C C16C 121.5(4) . . ?
C10C C9C C8C 118.6(5) . . ?
C10C C9C H9CA 120.7 . . ?
C8C C9C H9CA 120.7 . . ?
N2C C10C C9C 124.0(4) . . ?
N2C C10C C13C 112.7(4) . . ?
C9C C10C C13C 123.2(4) . . ?
C12C C11C N3C 121.5(4) . . ?
C12C C11C H11C 119.2 . . ?
N3C C11C H11C 119.2 . . ?
C11C C12C C13C 121.3(5) . . ?
C11C C12C H12C 119.4 . . ?
C13C C12C H12C 119.4 . . ?
C14C C13C C12C 116.2(4) . . ?
C14C C13C C10C 121.1(4) . . ?
C12C C13C C10C 122.6(4) . . ?
C15C C14C C13C 120.5(5) . . ?
C15C C14C H14C 119.8 . . ?
C13C C14C H14C 119.8 . . ?
N3C C15C C14C 122.9(5) . . ?
N3C C15C H15C 118.5 . . ?
C14C C15C H15C 118.5 . . ?
C21C C16C C17C 117.8(4) . . ?
C21C C16C C8C 121.2(4) . . ?
C17C C16C C8C 121.0(4) . . ?
C18C C17C C16C 120.3(4) . . ?
C18C C17C H17C 119.8 . . ?
C16C C17C H17C 119.8 . . ?
C17C C18C C19C 122.5(5) . . ?
C17C C18C H18C 118.7 . . ?
C19C C18C H18C 118.7 . . ?
C18C C19C C20C 117.0(5) . . ?
C18C C19C C22C 121.6(4) . . ?
C20C C19C C22C 121.3(4) . . ?
C21C C20C C19C 120.4(4) . . ?
C21C C20C H20C 119.8 . . ?
C19C C20C H20C 119.8 . . ?
C20C C21C C16C 121.9(4) . . ?
C20C C21C H21C 119.1 . . ?
C16C C21C H21C 119.1 . . ?
C23C C22C C27C 113.6(5) . . ?
C23C C22C C19C 124.8(5) . . ?
C27C C22C C19C 121.6(4) . . ?
C22C C23C F1C 118.1(5) . . ?
C22C C23C C24C 124.2(5) . . ?
F1C C23C C24C 117.7(5) . . ?
F2C C24C C25C 120.2(6) . . ?
F2C C24C C23C 119.6(7) . . ?
C25C C24C C23C 120.1(6) . . ?
C26C C25C F3C 122.6(6) . . ?
C26C C25C C24C 118.6(6) . . ?
F3C C25C C24C 118.7(6) . . ?
C25C C26C F4C 119.7(5) . . ?
C25C C26C C27C 121.2(6) . . ?
F4C C26C C27C 119.1(6) . . ?
F5C C27C C26C 117.1(5) . . ?
F5C C27C C22C 120.6(5) . . ?
C26C C27C C22C 122.2(5) . . ?
N3C Zn1D N1D 104.56(14) . . ?
N3C Zn1D Cl2D 114.27(12) . . ?
N1D Zn1D Cl2D 106.35(12) . . ?
N3C Zn1D Cl1D 105.04(11) . . ?
N1D Zn1D Cl1D 104.87(13) . . ?
Cl2D Zn1D Cl1D 120.33(6) . . ?
C1D N1D C5D 117.8(4) . . ?
C1D N1D Zn1D 122.3(3) . . ?
C5D N1D Zn1D 119.5(3) . . ?
C6D N2D C10D 118.9(4) . . ?
C15D N3D C11D 118.7(4) . . ?
C15D N3D Zn1A 121.4(3) . 1_554 ?
C11D N3D Zn1A 119.9(3) . 1_554 ?
N1D C1D C2D 123.6(5) . . ?
N1D C1D H1DA 118.2 . . ?
C2D C1D H1DA 118.2 . . ?
C1D C2D C3D 119.8(5) . . ?
C1D C2D H2DA 120.1 . . ?
C3D C2D H2DA 120.1 . . ?
C4D C3D C2D 116.3(5) . . ?
C4D C3D C6D 121.0(4) . . ?
C2D C3D C6D 122.7(4) . . ?
C5D C4D C3D 119.9(5) . . ?
C5D C4D H4DA 120.1 . . ?
C3D C4D H4DA 120.1 . . ?
N1D C5D C4D 122.4(5) . . ?
N1D C5D H5DA 118.8 . . ?
C4D C5D H5DA 118.8 . . ?
N2D C6D C7D 120.8(4) . . ?
N2D C6D C3D 117.0(4) . . ?
C7D C6D C3D 122.1(4) . . ?
C8D C7D C6D 121.9(4) . . ?
C8D C7D H7DA 119.1 . . ?
C6D C7D H7DA 119.1 . . ?
C7D C8D C9D 116.7(4) . . ?
C7D C8D C16D 123.0(4) . . ?
C9D C8D C16D 120.2(4) . . ?
C10D C9D C8D 118.5(4) . . ?
C10D C9D H9DA 120.7 . . ?
C8D C9D H9DA 120.7 . . ?
N2D C10D C9D 122.8(4) . . ?
N2D C10D C13D 115.9(4) . . ?
C9D C10D C13D 121.4(4) . . ?
N3D C11D C12D 120.9(5) . . ?
N3D C11D H11D 119.5 . . ?
C12D C11D H11D 119.5 . . ?
C13D C12D C11D 119.6(5) . . ?
C13D C12D H12D 120.2 . . ?
C11D C12D H12D 120.2 . . ?
C12D C13D C14D 118.6(4) . . ?
C12D C13D C10D 120.2(4) . . ?
C14D C13D C10D 121.2(4) . . ?
C13D C14D C15D 118.9(4) . . ?
C13D C14D H14D 120.6 . . ?
C15D C14D H14D 120.6 . . ?
N3D C15D C14D 123.2(4) . . ?
N3D C15D H15D 118.4 . . ?
C14D C15D H15D 118.4 . . ?
C21D C16D C17D 117.6(4) . . ?
C21D C16D C8D 123.0(4) . . ?
C17D C16D C8D 119.4(4) . . ?
C18D C17D C16D 121.2(4) . . ?
C18D C17D H17D 119.4 . . ?
C16D C17D H17D 119.4 . . ?
C17D C18D C19D 120.1(4) . . ?
C17D C18D H18D 120.0 . . ?
C19D C18D H18D 120.0 . . ?
C20D C19D C18D 119.2(5) . . ?
C20D C19D C22D 122.2(4) . . ?
C18D C19D C22D 118.5(4) . . ?
C19D C20D C21D 120.9(5) . . ?
C19D C20D H20D 119.5 . . ?
C21D C20D H20D 119.5 . . ?
C20D C21D C16D 120.9(5) . . ?
C20D C21D H21D 119.6 . . ?
C16D C21D H21D 119.6 . . ?
C27D C22D C23D 116.7(5) . . ?
C27D C22D C19D 121.3(5) . . ?
C23D C22D C19D 122.0(4) . . ?
F1D C23D C22D 121.4(5) . . ?
F1D C23D C24D 117.6(5) . . ?
C22D C23D C24D 120.9(5) . . ?
C25D C24D F2D 119.7(5) . . ?
C25D C24D C23D 120.8(5) . . ?
F2D C24D C23D 119.4(5) . . ?
F3D C25D C24D 119.5(5) . . ?
F3D C25D C26D 120.7(5) . . ?
C24D C25D C26D 119.8(5) . . ?
F4D C26D C25D 119.4(5) . . ?
F4D C26D C27D 121.7(5) . . ?
C25D C26D C27D 118.8(5) . . ?
F5D C27D C22D 120.2(4) . . ?
F5D C27D C26D 116.9(4) . . ?
C22D C27D C26D 122.9(5) . . ?

_refine_diff_density_max         1.169
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.093

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.022 -0.005 -0.024 2993.4 1182.3
_platon_squeeze_details          
;
This equates to 0.5 molecule of C16H10 + 7 1,2dichloro=benzene + 2 waters 
per formula unit.
;

# start Validation Reply Form
_vrf_CHEMW03_squeeze_ZnCl22n     
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Consequence of SQUEEZE
;
_vrf_PLAT015_squeeze_ZnCl22n     
;
PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ...      Please Do ! 
RESPONSE: File too large to upload with hkl values included
;
_vrf_PLAT051_squeeze_ZnCl22n     
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      48.83 %     
RESPONSE: Consequence of SQUEEZE
;
# end Validation Reply Form


_shelxl_version_number           2013-2


_database_code_depnum_ccdc_archive 'CCDC 1006954'
