# Electronic Supplementary Material (ESI) for Polymer Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_GLOBAL
#=========================================================================

data_buch36
#TrackingRef 'buch36cam.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'5s-Mes-ZnCl2'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 Cl2 N2 O Zn, 0.5(c4 H8 O)'
_chemical_formula_sum            'C27 H38 Cl2 N2 O1.50 Zn'
_chemical_formula_weight         550.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   29.535(4)
_cell_length_b                   11.9480(14)
_cell_length_c                   15.3350(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.899(7)
_cell_angle_gamma                90.00
_cell_volume                     5372.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3377
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      26.43

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19082
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.43
_reflns_number_total             5360
_reflns_number_gt                3377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         5360
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.146023(13) 0.35232(3) 0.08751(2) 0.01384(10) Uani 1 1 d . . .
Cl1 Cl 0.20210(3) 0.44251(6) 0.02979(5) 0.0241(2) Uani 1 1 d . . .
Cl2 Cl 0.08871(3) 0.30504(6) -0.01484(4) 0.0211(2) Uani 1 1 d . . .
N1 N 0.12871(8) 0.3590(2) 0.28066(13) 0.0116(6) Uani 1 1 d . . .
C1 C 0.12689(10) 0.4112(2) 0.20244(17) 0.0117(7) Uani 1 1 d . . .
N2 N 0.11172(8) 0.51451(19) 0.21233(14) 0.0118(6) Uani 1 1 d . . .
C2 C 0.10978(11) 0.4275(2) 0.34819(17) 0.0163(8) Uani 1 1 d . . .
H2A H 0.1310 0.4310 0.4032 0.020 Uiso 1 1 calc R . .
H2B H 0.0800 0.3980 0.3613 0.020 Uiso 1 1 calc R . .
C3 C 0.10448(11) 0.5415(2) 0.30384(17) 0.0162(8) Uani 1 1 d . . .
H3A H 0.0737 0.5729 0.3068 0.019 Uiso 1 1 calc R . .
H3B H 0.1277 0.5951 0.3307 0.019 Uiso 1 1 calc R . .
C4 C 0.13466(10) 0.2401(2) 0.29208(17) 0.0113(7) Uani 1 1 d . . .
C5 C 0.10159(10) 0.1685(2) 0.25085(17) 0.0130(7) Uani 1 1 d . . .
C6 C 0.10953(11) 0.0540(3) 0.25910(17) 0.0169(8) Uani 1 1 d . . .
H6 H 0.0881 0.0038 0.2291 0.020 Uiso 1 1 calc R . .
C7 C 0.14735(11) 0.0105(2) 0.30913(18) 0.0161(8) Uani 1 1 d . . .
C8 C 0.17847(11) 0.0846(2) 0.35358(17) 0.0157(8) Uani 1 1 d . . .
H8 H 0.2041 0.0560 0.3900 0.019 Uiso 1 1 calc R . .
C9 C 0.17254(11) 0.2002(2) 0.34550(17) 0.0125(7) Uani 1 1 d . . .
C10 C 0.05814(11) 0.2102(2) 0.19972(18) 0.0196(8) Uani 1 1 d . . .
H10A H 0.0481 0.2782 0.2274 0.029 Uiso 1 1 calc R . .
H10B H 0.0345 0.1525 0.1992 0.029 Uiso 1 1 calc R . .
H10C H 0.0636 0.2269 0.1393 0.029 Uiso 1 1 calc R . .
C11 C 0.15446(12) -0.1145(2) 0.31626(18) 0.0233(9) Uani 1 1 d . . .
H11A H 0.1362 -0.1450 0.3599 0.035 Uiso 1 1 calc R . .
H11B H 0.1868 -0.1304 0.3344 0.035 Uiso 1 1 calc R . .
H11C H 0.1451 -0.1494 0.2591 0.035 Uiso 1 1 calc R . .
C12 C 0.20704(11) 0.2791(2) 0.39286(19) 0.0208(8) Uani 1 1 d . . .
H12A H 0.2165 0.3341 0.3512 0.031 Uiso 1 1 calc R . .
H12B H 0.2337 0.2365 0.4186 0.031 Uiso 1 1 calc R . .
H12C H 0.1934 0.3179 0.4395 0.031 Uiso 1 1 calc R . .
C13 C 0.10087(11) 0.5967(2) 0.14370(17) 0.0115(7) Uani 1 1 d . . .
C14 C 0.13335(11) 0.6752(2) 0.12639(18) 0.0129(7) Uani 1 1 d . . .
C15 C 0.11998(11) 0.7588(2) 0.06562(17) 0.0149(7) Uani 1 1 d . . .
H15 H 0.1419 0.8125 0.0524 0.018 Uiso 1 1 calc R . .
C16 C 0.07612(11) 0.7666(2) 0.02400(18) 0.0151(7) Uani 1 1 d . . .
C17 C 0.04472(11) 0.6855(2) 0.04200(17) 0.0140(7) Uani 1 1 d . . .
H17 H 0.0145 0.6889 0.0128 0.017 Uiso 1 1 calc R . .
C18 C 0.05644(11) 0.5995(2) 0.10158(17) 0.0120(7) Uani 1 1 d . . .
C19 C 0.18117(10) 0.6704(2) 0.17248(19) 0.0202(8) Uani 1 1 d . . .
H19A H 0.1802 0.6596 0.2356 0.030 Uiso 1 1 calc R . .
H19B H 0.1970 0.7406 0.1628 0.030 Uiso 1 1 calc R . .
H19C H 0.1975 0.6078 0.1492 0.030 Uiso 1 1 calc R . .
C20 C 0.06165(11) 0.8628(2) -0.03735(18) 0.0235(8) Uani 1 1 d . . .
H20A H 0.0473 0.9211 -0.0051 0.035 Uiso 1 1 calc R . .
H20B H 0.0398 0.8357 -0.0860 0.035 Uiso 1 1 calc R . .
H20C H 0.0885 0.8938 -0.0607 0.035 Uiso 1 1 calc R . .
C21 C 0.02194(10) 0.5125(2) 0.11908(18) 0.0174(8) Uani 1 1 d . . .
H21A H -0.0081 0.5342 0.0900 0.026 Uiso 1 1 calc R . .
H21B H 0.0208 0.5066 0.1825 0.026 Uiso 1 1 calc R . .
H21C H 0.0307 0.4401 0.0962 0.026 Uiso 1 1 calc R . .
O1 O 0.17904(7) 0.19896(15) 0.11543(12) 0.0142(5) Uani 1 1 d . . .
C22 C 0.22667(11) 0.1948(2) 0.1490(2) 0.0208(8) Uani 1 1 d . . .
H22A H 0.2323 0.2352 0.2056 0.025 Uiso 1 1 calc R . .
H22B H 0.2454 0.2293 0.1068 0.025 Uiso 1 1 calc R . .
C23 C 0.23817(11) 0.0717(2) 0.16137(18) 0.0175(8) Uani 1 1 d . . .
H23A H 0.2386 0.0495 0.2237 0.021 Uiso 1 1 calc R . .
H23B H 0.2683 0.0547 0.1422 0.021 Uiso 1 1 calc R . .
C24 C 0.19993(11) 0.0113(2) 0.10335(19) 0.0204(8) Uani 1 1 d . . .
H24A H 0.2126 -0.0379 0.0603 0.025 Uiso 1 1 calc R . .
H24B H 0.1813 -0.0345 0.1394 0.025 Uiso 1 1 calc R . .
C25 C 0.17196(13) 0.1042(2) 0.0576(2) 0.0278(9) Uani 1 1 d . . .
H25A H 0.1823 0.1210 0.0000 0.033 Uiso 1 1 calc R . .
H25B H 0.1393 0.0835 0.0483 0.033 Uiso 1 1 calc R . .
O1S O 0.0000 -0.0298(2) 0.2500 0.0298(9) Uani 1 2 d S . .
C1S C -0.01683(12) -0.0993(3) 0.1772(2) 0.0276(9) Uani 1 1 d . . .
H1S1 H 0.0043 -0.0982 0.1318 0.033 Uiso 1 1 calc R . .
H1S2 H -0.0472 -0.0732 0.1506 0.033 Uiso 1 1 calc R . .
C2S C -0.02004(11) -0.2159(2) 0.21438(18) 0.0180(8) Uani 1 1 d . . .
H2S1 H -0.0492 -0.2273 0.2389 0.022 Uiso 1 1 calc R . .
H2S2 H -0.0167 -0.2739 0.1695 0.022 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0163(2) 0.0146(2) 0.01083(16) 0.00019(16) 0.00256(14) 0.00151(19)
Cl1 0.0285(6) 0.0203(5) 0.0259(4) 0.0016(4) 0.0135(4) -0.0022(4)
Cl2 0.0207(5) 0.0290(5) 0.0128(4) 0.0002(3) -0.0012(3) 0.0024(4)
N1 0.0149(15) 0.0099(15) 0.0104(12) -0.0010(11) 0.0027(11) 0.0019(13)
C1 0.0071(18) 0.0128(19) 0.0148(15) 0.0037(13) -0.0008(13) -0.0031(14)
N2 0.0164(16) 0.0123(15) 0.0071(12) 0.0005(11) 0.0031(11) 0.0036(13)
C2 0.021(2) 0.0169(19) 0.0122(15) 0.0006(14) 0.0063(14) 0.0082(16)
C3 0.021(2) 0.017(2) 0.0119(15) -0.0017(13) 0.0049(14) 0.0043(15)
C4 0.0146(19) 0.0104(19) 0.0099(14) 0.0017(13) 0.0057(14) 0.0038(15)
C5 0.0143(19) 0.015(2) 0.0108(14) 0.0035(13) 0.0052(13) 0.0005(15)
C6 0.022(2) 0.018(2) 0.0117(15) -0.0004(14) 0.0060(15) -0.0036(16)
C7 0.023(2) 0.016(2) 0.0114(15) 0.0007(14) 0.0106(15) -0.0008(16)
C8 0.017(2) 0.020(2) 0.0105(15) 0.0044(14) 0.0043(14) 0.0091(16)
C9 0.0138(19) 0.015(2) 0.0089(15) -0.0014(13) 0.0031(13) 0.0017(15)
C10 0.017(2) 0.021(2) 0.0207(17) 0.0045(14) -0.0010(15) -0.0053(16)
C11 0.037(2) 0.013(2) 0.0202(17) -0.0009(14) 0.0046(16) 0.0058(16)
C12 0.017(2) 0.025(2) 0.0187(16) -0.0008(14) -0.0019(15) 0.0051(16)
C13 0.018(2) 0.0089(18) 0.0080(14) 0.0010(12) 0.0026(14) 0.0034(15)
C14 0.0142(19) 0.0102(19) 0.0147(15) -0.0052(13) 0.0029(14) 0.0017(15)
C15 0.021(2) 0.0115(19) 0.0138(15) -0.0014(13) 0.0071(15) -0.0026(15)
C16 0.021(2) 0.0119(19) 0.0124(15) -0.0010(13) 0.0035(15) 0.0015(16)
C17 0.0135(19) 0.016(2) 0.0123(15) -0.0044(13) -0.0008(14) 0.0031(15)
C18 0.017(2) 0.0077(17) 0.0129(15) -0.0021(13) 0.0086(14) 0.0001(15)
C19 0.017(2) 0.018(2) 0.0258(17) -0.0025(14) 0.0041(15) 0.0025(16)
C20 0.027(2) 0.020(2) 0.0225(16) 0.0079(15) 0.0020(15) 0.0022(18)
C21 0.017(2) 0.0173(19) 0.0189(16) 0.0012(14) 0.0047(14) 0.0014(16)
O1 0.0119(13) 0.0127(12) 0.0177(11) -0.0030(9) 0.0009(9) 0.0008(10)
C22 0.012(2) 0.019(2) 0.0304(18) -0.0022(15) -0.0011(15) 0.0002(16)
C23 0.016(2) 0.020(2) 0.0174(16) -0.0012(14) 0.0045(14) 0.0033(16)
C24 0.023(2) 0.017(2) 0.0208(17) -0.0031(15) 0.0023(16) 0.0009(16)
C25 0.036(2) 0.020(2) 0.0252(17) -0.0112(15) -0.0093(17) 0.0016(17)
O1S 0.029(2) 0.0095(19) 0.051(2) 0.000 0.0053(18) 0.000
C1S 0.026(2) 0.033(2) 0.0260(19) 0.0079(16) 0.0102(17) 0.0061(18)
C2S 0.020(2) 0.0168(19) 0.0170(17) -0.0032(14) 0.0018(15) 0.0025(15)

_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 C1 2.040(3) . ?
Zn1 O1 2.0955(19) . ?
Zn1 Cl2 2.2381(9) . ?
Zn1 Cl1 2.2451(9) . ?
N1 C1 1.347(3) . ?
N1 C4 1.440(4) . ?
N1 C2 1.481(3) . ?
C1 N2 1.328(3) . ?
N2 C13 1.447(3) . ?
N2 C3 1.480(3) . ?
C2 C3 1.522(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.389(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.391(4) . ?
C5 C10 1.506(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 C11 1.511(4) . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.509(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.390(4) . ?
C13 C18 1.392(4) . ?
C14 C15 1.391(4) . ?
C14 C19 1.503(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 C20 1.514(4) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C21 1.502(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1 C25 1.437(3) . ?
O1 C22 1.440(3) . ?
C22 C23 1.517(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O1S C1S 1.432(3) . ?
O1S C1S 1.432(3) 2 ?
C1S C2S 1.512(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C2S 1.511(6) 2 ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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
C1 Zn1 O1 107.18(9) . . ?
C1 Zn1 Cl2 115.36(9) . . ?
O1 Zn1 Cl2 102.52(6) . . ?
C1 Zn1 Cl1 117.99(8) . . ?
O1 Zn1 Cl1 98.80(6) . . ?
Cl2 Zn1 Cl1 112.10(3) . . ?
C1 N1 C4 123.8(2) . . ?
C1 N1 C2 112.9(2) . . ?
C4 N1 C2 120.7(2) . . ?
N2 C1 N1 107.8(2) . . ?
N2 C1 Zn1 123.47(19) . . ?
N1 C1 Zn1 128.6(2) . . ?
C1 N2 C13 126.6(2) . . ?
C1 N2 C3 113.6(2) . . ?
C13 N2 C3 119.8(2) . . ?
N1 C2 C3 102.1(2) . . ?
N1 C2 H2A 111.4 . . ?
C3 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
N2 C3 C2 102.1(2) . . ?
N2 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 121.9(3) . . ?
C9 C4 N1 119.2(3) . . ?
C5 C4 N1 118.9(3) . . ?
C6 C5 C4 117.5(3) . . ?
C6 C5 C10 119.8(3) . . ?
C4 C5 C10 122.7(3) . . ?
C7 C6 C5 122.5(3) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 C11 120.6(3) . . ?
C8 C7 C11 121.0(3) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 118.4(3) . . ?
C4 C9 C12 121.3(3) . . ?
C8 C9 C12 120.3(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.9(3) . . ?
C14 C13 N2 120.0(3) . . ?
C18 C13 N2 117.9(3) . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C19 121.0(3) . . ?
C15 C14 C19 121.2(3) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C20 121.2(3) . . ?
C17 C16 C20 120.4(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 118.0(3) . . ?
C17 C18 C21 120.5(3) . . ?
C13 C18 C21 121.5(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 O1 C22 104.9(2) . . ?
C25 O1 Zn1 122.21(17) . . ?
C22 O1 Zn1 120.92(16) . . ?
O1 C22 C23 105.8(2) . . ?
O1 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 C24 104.2(2) . . ?
C22 C23 H23A 110.9 . . ?
C24 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C23 104.3(2) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O1 C25 C24 105.2(2) . . ?
O1 C25 H25A 110.7 . . ?
C24 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C1S O1S C1S 109.0(3) . 2 ?
O1S C1S C2S 105.8(2) . . ?
O1S C1S H1S1 110.6 . . ?
C2S C1S H1S1 110.6 . . ?
O1S C1S H1S2 110.6 . . ?
C2S C1S H1S2 110.6 . . ?
H1S1 C1S H1S2 108.7 . . ?
C2S C2S C1S 101.1(2) 2 . ?
C2S C2S H2S1 111.5 2 . ?
C1S C2S H2S1 111.5 . . ?
C2S C2S H2S2 111.5 2 . ?
C1S C2S H2S2 111.5 . . ?
H2S1 C2S H2S2 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N2 167.0(2) . . . . ?
C2 N1 C1 N2 5.2(3) . . . . ?
C4 N1 C1 Zn1 -15.7(4) . . . . ?
C2 N1 C1 Zn1 -177.5(2) . . . . ?
O1 Zn1 C1 N2 168.7(2) . . . . ?
Cl2 Zn1 C1 N2 -77.9(2) . . . . ?
Cl1 Zn1 C1 N2 58.5(3) . . . . ?
O1 Zn1 C1 N1 -8.1(3) . . . . ?
Cl2 Zn1 C1 N1 105.3(3) . . . . ?
Cl1 Zn1 C1 N1 -118.4(2) . . . . ?
N1 C1 N2 C13 -174.4(3) . . . . ?
Zn1 C1 N2 C13 8.1(4) . . . . ?
N1 C1 N2 C3 3.4(3) . . . . ?
Zn1 C1 N2 C3 -174.0(2) . . . . ?
C1 N1 C2 C3 -11.0(3) . . . . ?
C4 N1 C2 C3 -173.4(2) . . . . ?
C1 N2 C3 C2 -10.0(3) . . . . ?
C13 N2 C3 C2 168.0(3) . . . . ?
N1 C2 C3 N2 11.6(3) . . . . ?
C1 N1 C4 C9 119.3(3) . . . . ?
C2 N1 C4 C9 -80.2(3) . . . . ?
C1 N1 C4 C5 -62.2(4) . . . . ?
C2 N1 C4 C5 98.2(3) . . . . ?
C9 C4 C5 C6 -5.1(4) . . . . ?
N1 C4 C5 C6 176.5(2) . . . . ?
C9 C4 C5 C10 174.1(3) . . . . ?
N1 C4 C5 C10 -4.3(4) . . . . ?
C4 C5 C6 C7 3.0(4) . . . . ?
C10 C5 C6 C7 -176.2(3) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C5 C6 C7 C11 179.9(2) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C11 C7 C8 C9 178.5(3) . . . . ?
C5 C4 C9 C8 3.6(4) . . . . ?
N1 C4 C9 C8 -178.0(2) . . . . ?
C5 C4 C9 C12 -177.3(3) . . . . ?
N1 C4 C9 C12 1.1(4) . . . . ?
C7 C8 C9 C4 0.2(4) . . . . ?
C7 C8 C9 C12 -178.9(3) . . . . ?
C1 N2 C13 C14 -94.8(3) . . . . ?
C3 N2 C13 C14 87.5(3) . . . . ?
C1 N2 C13 C18 90.2(4) . . . . ?
C3 N2 C13 C18 -87.5(3) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
N2 C13 C14 C15 -174.1(2) . . . . ?
C18 C13 C14 C19 -179.8(3) . . . . ?
N2 C13 C14 C19 5.4(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C19 C14 C15 C16 -178.5(3) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C14 C15 C16 C20 175.9(3) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C20 C16 C17 C18 -176.6(3) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C16 C17 C18 C21 -179.4(2) . . . . ?
C14 C13 C18 C17 -1.3(4) . . . . ?
N2 C13 C18 C17 173.6(2) . . . . ?
C14 C13 C18 C21 178.4(2) . . . . ?
N2 C13 C18 C21 -6.7(4) . . . . ?
C1 Zn1 O1 C25 139.2(2) . . . . ?
Cl2 Zn1 O1 C25 17.4(2) . . . . ?
Cl1 Zn1 O1 C25 -97.8(2) . . . . ?
C1 Zn1 O1 C22 -83.8(2) . . . . ?
Cl2 Zn1 O1 C22 154.33(18) . . . . ?
Cl1 Zn1 O1 C22 39.21(19) . . . . ?
C25 O1 C22 C23 -37.0(3) . . . . ?
Zn1 O1 C22 C23 179.70(16) . . . . ?
O1 C22 C23 C24 19.5(3) . . . . ?
C22 C23 C24 C25 4.2(3) . . . . ?
C22 O1 C25 C24 39.8(3) . . . . ?
Zn1 O1 C25 C24 -177.52(18) . . . . ?
C23 C24 C25 O1 -26.5(3) . . . . ?
C1S O1S C1S C2S 13.16(15) 2 . . . ?
O1S C1S C2S C2S -33.8(3) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.096


_database_code_depnum_ccdc_archive 'CCDC 928911'