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


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#                                CCDC 
# 
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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_a
_database_code_depnum_ccdc_archive 'CCDC 888418'
#TrackingRef 'mn.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 Cl2 Mn N3 O, C2 H6 O'
_chemical_formula_sum            'C29 H41 Cl2 Mn N3 O2'
_chemical_formula_weight         589.49
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   14.9561(15)
_cell_length_b                   13.1472(14)
_cell_length_c                   16.190(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.619(3)
_cell_angle_gamma                90.00
_cell_volume                     3065.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    734
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   SADABS
_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  graphite
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34470
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         29.00
_reflns_number_total             8154
_reflns_number_gt                6887
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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^)+(0.0450P)^2^+0.5598P] 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         8154
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.620223(14) 0.345099(14) 0.226672(12) 0.01939(6) Uani 1 1 d . . .
Cl1 Cl 0.47050(3) 0.27007(3) 0.18565(2) 0.03084(9) Uani 1 1 d . . .
Cl2 Cl 0.71429(2) 0.31746(3) 0.13315(2) 0.02768(8) Uani 1 1 d . . .
N1 N 0.67148(7) 0.44802(8) 0.34326(7) 0.0182(2) Uani 1 1 d . . .
N2 N 0.68954(9) 0.24352(9) 0.33669(8) 0.0266(3) Uani 1 1 d . . .
N3 N 0.57358(7) 0.50281(8) 0.18347(7) 0.0200(2) Uani 1 1 d . . .
O1 O 0.64028(8) 0.71047(8) 0.67113(6) 0.0295(2) Uani 1 1 d . . .
H1O H 0.6185 0.6889 0.7112 0.043(5) Uiso 1 1 d R . .
C1 C 0.59155(8) 0.45084(9) 0.38320(8) 0.0166(2) Uani 1 1 d . . .
H1A H 0.5798 0.3807 0.4000 0.020 Uiso 1 1 calc R . .
H1B H 0.5354 0.4734 0.3391 0.020 Uiso 1 1 calc R . .
C2 C 0.60422(8) 0.51858(9) 0.46049(7) 0.0162(2) Uani 1 1 d . . .
C3 C 0.57740(8) 0.62017(9) 0.45059(8) 0.0174(2) Uani 1 1 d . . .
H3A H 0.5505 0.6457 0.3945 0.021 Uiso 1 1 calc R . .
C4 C 0.58872(8) 0.68565(9) 0.52037(8) 0.0189(2) Uani 1 1 d . . .
C5 C 0.62837(9) 0.64452(10) 0.60284(8) 0.0200(2) Uani 1 1 d . . .
C6 C 0.66008(8) 0.54322(10) 0.61546(8) 0.0191(2) Uani 1 1 d . . .
C7 C 0.64451(8) 0.48196(10) 0.54249(8) 0.0181(2) Uani 1 1 d . . .
H7A H 0.6622 0.4124 0.5492 0.022 Uiso 1 1 calc R . .
C8 C 0.56139(10) 0.79867(10) 0.50671(9) 0.0237(3) Uani 1 1 d . . .
C9 C 0.52186(12) 0.82412(11) 0.41126(10) 0.0336(3) Uani 1 1 d . . .
H9A H 0.5682 0.8082 0.3804 0.050 Uiso 1 1 calc R . .
H9B H 0.5065 0.8967 0.4049 0.050 Uiso 1 1 calc R . .
H9C H 0.4657 0.7838 0.3876 0.050 Uiso 1 1 calc R . .
C10 C 0.48717(12) 0.82698(11) 0.55263(12) 0.0356(4) Uani 1 1 d . . .
H10A H 0.4707 0.8989 0.5425 0.053 Uiso 1 1 calc R . .
H10B H 0.5117 0.8151 0.6144 0.053 Uiso 1 1 calc R . .
H10C H 0.4318 0.7850 0.5303 0.053 Uiso 1 1 calc R . .
C11 C 0.64842(11) 0.86504(11) 0.53999(9) 0.0288(3) Uani 1 1 d . . .
H11A H 0.6936 0.8493 0.5078 0.043 Uiso 1 1 calc R . .
H11B H 0.6760 0.8511 0.6010 0.043 Uiso 1 1 calc R . .
H11C H 0.6311 0.9370 0.5324 0.043 Uiso 1 1 calc R . .
C12 C 0.71286(9) 0.50009(11) 0.70402(8) 0.0236(3) Uani 1 1 d . . .
C13 C 0.75579(13) 0.39703(15) 0.69446(10) 0.0447(5) Uani 1 1 d . . .
H13A H 0.7064 0.3478 0.6707 0.067 Uiso 1 1 calc R . .
H13B H 0.7927 0.3735 0.7508 0.067 Uiso 1 1 calc R . .
H13C H 0.7959 0.4036 0.6558 0.067 Uiso 1 1 calc R . .
C14 C 0.79289(12) 0.57107(17) 0.74997(11) 0.0474(5) Uani 1 1 d . . .
H14A H 0.7673 0.6350 0.7648 0.071 Uiso 1 1 calc R . .
H14B H 0.8324 0.5852 0.7119 0.071 Uiso 1 1 calc R . .
H14C H 0.8298 0.5381 0.8024 0.071 Uiso 1 1 calc R . .
C15 C 0.64759(10) 0.48420(11) 0.76165(9) 0.0266(3) Uani 1 1 d . . .
H15A H 0.5981 0.4368 0.7339 0.040 Uiso 1 1 calc R . .
H15B H 0.6203 0.5495 0.7709 0.040 Uiso 1 1 calc R . .
H15C H 0.6828 0.4561 0.8169 0.040 Uiso 1 1 calc R . .
C16 C 0.75520(9) 0.40181(11) 0.40098(9) 0.0250(3) Uani 1 1 d . . .
H16A H 0.7669 0.4324 0.4588 0.030 Uiso 1 1 calc R . .
H16B H 0.8096 0.4159 0.3790 0.030 Uiso 1 1 calc R . .
C17 C 0.74291(10) 0.28880(11) 0.40695(9) 0.0265(3) Uani 1 1 d . . .
C18 C 0.78735(11) 0.23387(14) 0.48009(10) 0.0372(4) Uani 1 1 d . . .
H18A H 0.8235 0.2677 0.5297 0.045 Uiso 1 1 calc R . .
C19 C 0.77788(13) 0.12959(14) 0.47918(12) 0.0449(5) Uani 1 1 d . . .
H19A H 0.8079 0.0906 0.5282 0.054 Uiso 1 1 calc R . .
C20 C 0.72474(14) 0.08258(13) 0.40683(12) 0.0434(4) Uani 1 1 d . . .
H20A H 0.7184 0.0107 0.4047 0.052 Uiso 1 1 calc R . .
C21 C 0.68045(12) 0.14176(11) 0.33680(11) 0.0349(4) Uani 1 1 d . . .
H21A H 0.6424 0.1093 0.2873 0.042 Uiso 1 1 calc R . .
C22 C 0.69199(9) 0.54884(10) 0.31272(8) 0.0215(3) Uani 1 1 d . . .
H22A H 0.7531 0.5470 0.3000 0.026 Uiso 1 1 calc R . .
H22B H 0.6951 0.6001 0.3582 0.026 Uiso 1 1 calc R . .
C23 C 0.61782(9) 0.57905(10) 0.23284(8) 0.0194(2) Uani 1 1 d . . .
C25 C 0.53381(11) 0.70295(11) 0.13443(10) 0.0307(3) Uani 1 1 d . . .
H25A H 0.5211 0.7717 0.1170 0.037 Uiso 1 1 calc R . .
C24 C 0.59930(10) 0.68034(11) 0.21071(9) 0.0253(3) Uani 1 1 d . . .
H24A H 0.6309 0.7331 0.2471 0.030 Uiso 1 1 calc R . .
C26 C 0.48693(10) 0.62423(12) 0.08365(9) 0.0296(3) Uani 1 1 d . . .
H26A H 0.4409 0.6380 0.0317 0.035 Uiso 1 1 calc R . .
C27 C 0.50870(10) 0.52583(11) 0.11043(8) 0.0243(3) Uani 1 1 d . . .
H27A H 0.4766 0.4718 0.0759 0.029 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
Mn1 0.02436(11) 0.01904(10) 0.01670(10) -0.00004(7) 0.00885(7) 0.00281(7)
Cl1 0.03196(18) 0.03158(18) 0.03125(18) -0.00712(14) 0.01245(14) -0.00788(14)
Cl2 0.03326(18) 0.02875(17) 0.02719(17) 0.00682(13) 0.01873(14) 0.00926(13)
N1 0.0155(5) 0.0226(5) 0.0165(5) 0.0021(4) 0.0046(4) 0.0034(4)
N2 0.0370(7) 0.0249(6) 0.0233(6) 0.0051(5) 0.0172(5) 0.0137(5)
N3 0.0212(5) 0.0236(5) 0.0160(5) -0.0002(4) 0.0065(4) 0.0023(4)
O1 0.0464(6) 0.0262(5) 0.0196(5) -0.0083(4) 0.0153(4) -0.0113(4)
C1 0.0162(5) 0.0179(5) 0.0155(5) -0.0005(4) 0.0039(4) 0.0007(4)
C2 0.0144(5) 0.0183(5) 0.0154(5) -0.0011(4) 0.0034(4) 0.0005(4)
C3 0.0162(5) 0.0190(6) 0.0156(5) 0.0002(4) 0.0021(4) 0.0007(4)
C4 0.0179(6) 0.0182(6) 0.0208(6) -0.0021(5) 0.0055(5) -0.0013(4)
C5 0.0202(6) 0.0226(6) 0.0176(6) -0.0049(5) 0.0058(5) -0.0047(5)
C6 0.0159(5) 0.0255(6) 0.0152(6) 0.0013(5) 0.0029(4) -0.0006(4)
C7 0.0166(5) 0.0198(6) 0.0177(6) 0.0013(4) 0.0041(4) 0.0027(4)
C8 0.0297(7) 0.0167(6) 0.0266(7) -0.0019(5) 0.0108(5) 0.0017(5)
C9 0.0443(9) 0.0205(7) 0.0304(8) 0.0011(6) 0.0005(7) 0.0101(6)
C10 0.0404(9) 0.0212(7) 0.0531(10) 0.0010(6) 0.0263(8) 0.0053(6)
C11 0.0416(8) 0.0228(6) 0.0250(7) -0.0024(5) 0.0140(6) -0.0089(6)
C12 0.0213(6) 0.0341(7) 0.0136(6) 0.0017(5) 0.0016(5) 0.0038(5)
C13 0.0537(10) 0.0581(11) 0.0198(7) 0.0073(7) 0.0054(7) 0.0368(9)
C14 0.0314(8) 0.0754(13) 0.0263(8) 0.0100(8) -0.0080(6) -0.0164(8)
C15 0.0276(7) 0.0333(7) 0.0184(6) 0.0069(5) 0.0053(5) 0.0056(6)
C16 0.0183(6) 0.0349(7) 0.0209(6) 0.0028(5) 0.0037(5) 0.0078(5)
C17 0.0249(6) 0.0351(7) 0.0233(7) 0.0078(6) 0.0128(5) 0.0157(6)
C18 0.0322(8) 0.0527(10) 0.0289(8) 0.0153(7) 0.0123(6) 0.0209(7)
C19 0.0464(10) 0.0510(10) 0.0446(10) 0.0275(8) 0.0249(8) 0.0326(8)
C20 0.0611(11) 0.0310(8) 0.0514(11) 0.0173(8) 0.0381(9) 0.0256(8)
C21 0.0533(10) 0.0266(7) 0.0338(8) 0.0060(6) 0.0272(7) 0.0156(7)
C22 0.0196(6) 0.0248(6) 0.0197(6) 0.0013(5) 0.0046(5) -0.0025(5)
C23 0.0197(6) 0.0225(6) 0.0177(6) 0.0009(5) 0.0080(5) 0.0001(5)
C25 0.0381(8) 0.0257(7) 0.0286(7) 0.0080(6) 0.0095(6) 0.0065(6)
C24 0.0304(7) 0.0232(6) 0.0232(7) 0.0012(5) 0.0086(5) -0.0016(5)
C26 0.0321(7) 0.0359(8) 0.0189(6) 0.0067(6) 0.0038(5) 0.0070(6)
C27 0.0268(7) 0.0302(7) 0.0157(6) -0.0008(5) 0.0055(5) 0.0014(5)
_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
Mn1 N3 2.2388(11) . ?
Mn1 N2 2.2442(12) . ?
Mn1 N1 2.2809(11) . ?
Mn1 Cl2 2.3559(4) . ?
Mn1 Cl1 2.3722(4) . ?
N1 C16 1.4766(16) . ?
N1 C22 1.4755(16) . ?
N1 C1 1.5049(16) . ?
N2 C17 1.340(2) . ?
N2 C21 1.3448(19) . ?
N3 C23 1.3403(17) . ?
N3 C27 1.3468(16) . ?
O1 C5 1.3784(15) . ?
O1 H1O 0.8502 . ?
C1 C2 1.5057(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.3880(17) . ?
C2 C3 1.3913(17) . ?
C3 C4 1.3939(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.4144(18) . ?
C4 C8 1.5411(17) . ?
C5 C6 1.4099(18) . ?
C6 C7 1.3967(17) . ?
C6 C12 1.5463(17) . ?
C7 H7A 0.9500 . ?
C8 C9 1.535(2) . ?
C8 C11 1.539(2) . ?
C8 C10 1.539(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.525(2) . ?
C12 C15 1.5355(19) . ?
C12 C14 1.542(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.503(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.393(2) . ?
C18 C19 1.378(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.5127(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.3874(18) . ?
C25 C24 1.386(2) . ?
C25 C26 1.389(2) . ?
C25 H25A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 C27 1.375(2) . ?
C26 H26A 0.9500 . ?
C27 H27A 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
N3 Mn1 N2 146.88(4) . . ?
N3 Mn1 N1 73.51(4) . . ?
N2 Mn1 N1 73.48(4) . . ?
N3 Mn1 Cl2 97.57(3) . . ?
N2 Mn1 Cl2 100.96(3) . . ?
N1 Mn1 Cl2 119.84(3) . . ?
N3 Mn1 Cl1 96.11(3) . . ?
N2 Mn1 Cl1 100.04(4) . . ?
N1 Mn1 Cl1 124.05(3) . . ?
Cl2 Mn1 Cl1 115.972(16) . . ?
C16 N1 C22 111.37(10) . . ?
C16 N1 C1 112.00(10) . . ?
C22 N1 C1 112.50(10) . . ?
C16 N1 Mn1 108.57(8) . . ?
C22 N1 Mn1 108.03(7) . . ?
C1 N1 Mn1 103.96(7) . . ?
C17 N2 C21 118.56(13) . . ?
C17 N2 Mn1 116.84(9) . . ?
C21 N2 Mn1 124.60(11) . . ?
C23 N3 C27 118.61(11) . . ?
C23 N3 Mn1 116.37(8) . . ?
C27 N3 Mn1 124.94(9) . . ?
C5 O1 H1O 114.2 . . ?
N1 C1 C2 115.78(10) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C7 C2 C3 118.73(11) . . ?
C7 C2 C1 120.98(11) . . ?
C3 C2 C1 120.27(11) . . ?
C2 C3 C4 122.08(11) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C5 117.22(11) . . ?
C3 C4 C8 120.63(11) . . ?
C5 C4 C8 122.12(11) . . ?
O1 C5 C6 120.80(12) . . ?
O1 C5 C4 116.58(11) . . ?
C6 C5 C4 122.49(11) . . ?
C7 C6 C5 116.69(11) . . ?
C7 C6 C12 120.00(11) . . ?
C5 C6 C12 123.27(11) . . ?
C2 C7 C6 122.65(11) . . ?
C2 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C9 C8 C11 106.80(12) . . ?
C9 C8 C4 111.71(11) . . ?
C11 C8 C4 109.26(11) . . ?
C9 C8 C10 107.53(13) . . ?
C11 C8 C10 110.23(12) . . ?
C4 C8 C10 111.21(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 107.14(13) . . ?
C13 C12 C14 107.06(14) . . ?
C15 C12 C14 109.09(12) . . ?
C13 C12 C6 110.83(11) . . ?
C15 C12 C6 111.34(10) . . ?
C14 C12 C6 111.20(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 110.47(11) . . ?
N1 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
N1 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 C18 121.99(15) . . ?
N2 C17 C16 116.08(12) . . ?
C18 C17 C16 121.89(14) . . ?
C19 C18 C17 118.85(17) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C20 119.42(15) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C21 118.96(16) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
N2 C21 C20 122.20(17) . . ?
N2 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
N1 C22 C23 110.58(10) . . ?
N1 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N3 C23 C24 122.12(12) . . ?
N3 C23 C22 116.36(11) . . ?
C24 C23 C22 121.48(12) . . ?
C24 C25 C26 119.39(13) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C23 C24 C25 118.68(13) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C27 C26 C25 118.39(13) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
N3 C27 C26 122.80(13) . . ?
N3 C27 H27A 118.6 . . ?
C26 C27 H27A 118.6 . . ?
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
N3 Mn1 N1 C16 -152.88(9) . . . . ?
N2 Mn1 N1 C16 29.82(8) . . . . ?
Cl2 Mn1 N1 C16 -63.53(9) . . . . ?
Cl1 Mn1 N1 C16 120.91(8) . . . . ?
N3 Mn1 N1 C22 -31.98(7) . . . . ?
N2 Mn1 N1 C22 150.72(8) . . . . ?
Cl2 Mn1 N1 C22 57.37(8) . . . . ?
Cl1 Mn1 N1 C22 -118.19(7) . . . . ?
N3 Mn1 N1 C1 87.73(7) . . . . ?
N2 Mn1 N1 C1 -89.56(7) . . . . ?
Cl2 Mn1 N1 C1 177.08(6) . . . . ?
Cl1 Mn1 N1 C1 1.53(8) . . . . ?
N3 Mn1 N2 C17 -19.27(14) . . . . ?
N1 Mn1 N2 C17 -14.52(9) . . . . ?
Cl2 Mn1 N2 C17 103.59(9) . . . . ?
Cl1 Mn1 N2 C17 -137.25(9) . . . . ?
N3 Mn1 N2 C21 160.18(10) . . . . ?
N1 Mn1 N2 C21 164.93(12) . . . . ?
Cl2 Mn1 N2 C21 -76.96(11) . . . . ?
Cl1 Mn1 N2 C21 42.20(11) . . . . ?
N2 Mn1 N3 C23 23.60(13) . . . . ?
N1 Mn1 N3 C23 18.85(8) . . . . ?
Cl2 Mn1 N3 C23 -100.10(9) . . . . ?
Cl1 Mn1 N3 C23 142.61(8) . . . . ?
N2 Mn1 N3 C27 -159.91(10) . . . . ?
N1 Mn1 N3 C27 -164.66(11) . . . . ?
Cl2 Mn1 N3 C27 76.39(10) . . . . ?
Cl1 Mn1 N3 C27 -40.91(10) . . . . ?
C16 N1 C1 C2 65.89(14) . . . . ?
C22 N1 C1 C2 -60.45(13) . . . . ?
Mn1 N1 C1 C2 -177.08(8) . . . . ?
N1 C1 C2 C7 -89.10(14) . . . . ?
N1 C1 C2 C3 89.46(13) . . . . ?
C7 C2 C3 C4 -0.79(18) . . . . ?
C1 C2 C3 C4 -179.38(11) . . . . ?
C2 C3 C4 C5 -0.45(18) . . . . ?
C2 C3 C4 C8 177.82(11) . . . . ?
C3 C4 C5 O1 179.17(11) . . . . ?
C8 C4 C5 O1 0.92(18) . . . . ?
C3 C4 C5 C6 3.20(18) . . . . ?
C8 C4 C5 C6 -175.04(12) . . . . ?
O1 C5 C6 C7 179.71(11) . . . . ?
C4 C5 C6 C7 -4.49(18) . . . . ?
O1 C5 C6 C12 -2.45(19) . . . . ?
C4 C5 C6 C12 173.35(12) . . . . ?
C3 C2 C7 C6 -0.64(18) . . . . ?
C1 C2 C7 C6 177.94(11) . . . . ?
C5 C6 C7 C2 3.17(18) . . . . ?
C12 C6 C7 C2 -174.74(11) . . . . ?
C3 C4 C8 C9 0.63(18) . . . . ?
C5 C4 C8 C9 178.82(13) . . . . ?
C3 C4 C8 C11 -117.31(13) . . . . ?
C5 C4 C8 C11 60.87(16) . . . . ?
C3 C4 C8 C10 120.78(14) . . . . ?
C5 C4 C8 C10 -61.03(17) . . . . ?
C7 C6 C12 C13 9.96(18) . . . . ?
C5 C6 C12 C13 -167.81(14) . . . . ?
C7 C6 C12 C15 -109.19(14) . . . . ?
C5 C6 C12 C15 73.04(16) . . . . ?
C7 C6 C12 C14 128.93(14) . . . . ?
C5 C6 C12 C14 -48.84(18) . . . . ?
C22 N1 C16 C17 -160.41(10) . . . . ?
C1 N1 C16 C17 72.63(13) . . . . ?
Mn1 N1 C16 C17 -41.59(12) . . . . ?
C21 N2 C17 C18 -1.3(2) . . . . ?
Mn1 N2 C17 C18 178.20(10) . . . . ?
C21 N2 C17 C16 176.30(12) . . . . ?
Mn1 N2 C17 C16 -4.22(15) . . . . ?
N1 C16 C17 N2 31.45(16) . . . . ?
N1 C16 C17 C18 -150.97(13) . . . . ?
N2 C17 C18 C19 1.7(2) . . . . ?
C16 C17 C18 C19 -175.79(13) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C17 N2 C21 C20 -0.3(2) . . . . ?
Mn1 N2 C21 C20 -179.79(11) . . . . ?
C19 C20 C21 N2 1.6(2) . . . . ?
C16 N1 C22 C23 160.68(10) . . . . ?
C1 N1 C22 C23 -72.63(13) . . . . ?
Mn1 N1 C22 C23 41.55(11) . . . . ?
C27 N3 C23 C24 -0.47(19) . . . . ?
Mn1 N3 C23 C24 176.25(10) . . . . ?
C27 N3 C23 C22 -178.23(11) . . . . ?
Mn1 N3 C23 C22 -1.51(14) . . . . ?
N1 C22 C23 N3 -27.82(15) . . . . ?
N1 C22 C23 C24 154.41(12) . . . . ?
N3 C23 C24 C25 -0.9(2) . . . . ?
C22 C23 C24 C25 176.72(13) . . . . ?
C26 C25 C24 C23 1.8(2) . . . . ?
C24 C25 C26 C27 -1.2(2) . . . . ?
C23 N3 C27 C26 1.1(2) . . . . ?
Mn1 N3 C27 C26 -175.35(10) . . . . ?
C25 C26 C27 N3 -0.2(2) . . . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.050
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
_platon_squeeze_void_content
1 0.500 0.000 0.000 270 63 ' '
2 0.000 0.500 0.500 270 63 ' '
_platon_squeeze_details          
;
;


data_a2
_database_code_depnum_ccdc_archive 'CCDC 888419'
#TrackingRef 'zn.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 Cl2 N3 O Zn, C2 H6 O'
_chemical_formula_sum            'C29 H41 Cl2 N3 O2 Zn'
_chemical_formula_weight         599.92
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   14.579(3)
_cell_length_b                   13.032(3)
_cell_length_c                   16.021(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.13(3)
_cell_angle_gamma                90.00
_cell_volume                     2924.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   SADABS
_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  graphite
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34536
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         29.00
_reflns_number_total             7784
_reflns_number_gt                6335
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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^)+(0.0450P)^2^+0.5598P] 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         7784
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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
Zn1 Zn 0.605910(12) 0.339780(13) 0.216230(11) 0.01445(5) Uani 1 1 d . . .
Cl1 Cl 0.45610(3) 0.27353(3) 0.17189(3) 0.02566(9) Uani 1 1 d . . .
Cl2 Cl 0.70731(3) 0.30824(3) 0.13471(2) 0.02090(8) Uani 1 1 d . . .
N1 N 0.66675(8) 0.43258(9) 0.33287(8) 0.0143(2) Uani 1 1 d . . .
N2 N 0.66402(9) 0.22848(10) 0.31677(8) 0.0193(3) Uani 1 1 d . . .
N3 N 0.56497(9) 0.49520(10) 0.17514(8) 0.0164(2) Uani 1 1 d . . .
O1 O 0.64375(9) 0.70745(8) 0.66468(7) 0.0240(2) Uani 1 1 d . . .
H1O H 0.6219 0.6859 0.7048 0.034(6) Uiso 1 1 d R . .
C1 C 0.58740(10) 0.44127(11) 0.37601(9) 0.0137(3) Uani 1 1 d . . .
H1A H 0.5293 0.4654 0.3322 0.016 Uiso 1 1 calc R . .
H1B H 0.5737 0.3718 0.3945 0.016 Uiso 1 1 calc R . .
C2 C 0.60579(10) 0.51141(11) 0.45347(9) 0.0137(3) Uani 1 1 d . . .
C3 C 0.57993(10) 0.61457(11) 0.44307(9) 0.0141(3) Uani 1 1 d . . .
H3A H 0.5523 0.6402 0.3861 0.017 Uiso 1 1 calc R . .
C4 C 0.59301(10) 0.68117(11) 0.51288(9) 0.0140(3) Uani 1 1 d . . .
C5 C 0.63398(10) 0.64037(11) 0.59641(9) 0.0152(3) Uani 1 1 d . . .
C6 C 0.66669(10) 0.53864(11) 0.60971(9) 0.0148(3) Uani 1 1 d . . .
C7 C 0.64909(10) 0.47560(11) 0.53666(9) 0.0146(3) Uani 1 1 d . . .
H7A H 0.6674 0.4055 0.5441 0.018 Uiso 1 1 calc R . .
C8 C 0.56602(11) 0.79562(11) 0.49855(10) 0.0177(3) Uani 1 1 d . . .
C9 C 0.52737(12) 0.82160(12) 0.40201(11) 0.0230(3) Uani 1 1 d . . .
H9A H 0.5757 0.8052 0.3721 0.035 Uiso 1 1 calc R . .
H9B H 0.5121 0.8949 0.3954 0.035 Uiso 1 1 calc R . .
H9C H 0.4695 0.7814 0.3767 0.035 Uiso 1 1 calc R . .
C10 C 0.48807(13) 0.82479(13) 0.54242(14) 0.0310(4) Uani 1 1 d . . .
H10A H 0.4724 0.8977 0.5325 0.046 Uiso 1 1 calc R . .
H10B H 0.5114 0.8117 0.6050 0.046 Uiso 1 1 calc R . .
H10C H 0.4308 0.7835 0.5176 0.046 Uiso 1 1 calc R . .
C11 C 0.65511(12) 0.86216(12) 0.53501(10) 0.0212(3) Uani 1 1 d . . .
H11A H 0.7024 0.8471 0.5036 0.032 Uiso 1 1 calc R . .
H11B H 0.6824 0.8470 0.5969 0.032 Uiso 1 1 calc R . .
H11C H 0.6374 0.9348 0.5278 0.032 Uiso 1 1 calc R . .
C12 C 0.72303(11) 0.49671(12) 0.69940(9) 0.0192(3) Uani 1 1 d . . .
C13 C 0.76294(14) 0.38981(15) 0.69140(11) 0.0349(4) Uani 1 1 d . . .
H13A H 0.7101 0.3413 0.6711 0.052 Uiso 1 1 calc R . .
H13B H 0.8033 0.3678 0.7483 0.052 Uiso 1 1 calc R . .
H13C H 0.8010 0.3918 0.6498 0.052 Uiso 1 1 calc R . .
C14 C 0.80930(13) 0.56626(17) 0.74012(12) 0.0379(5) Uani 1 1 d . . .
H14A H 0.7868 0.6355 0.7481 0.057 Uiso 1 1 calc R . .
H14B H 0.8510 0.5694 0.7016 0.057 Uiso 1 1 calc R . .
H14C H 0.8450 0.5382 0.7966 0.057 Uiso 1 1 calc R . .
C15 C 0.65943(12) 0.48662(13) 0.76130(10) 0.0234(3) Uani 1 1 d . . .
H15A H 0.6064 0.4398 0.7360 0.035 Uiso 1 1 calc R . .
H15B H 0.6341 0.5542 0.7700 0.035 Uiso 1 1 calc R . .
H15C H 0.6973 0.4594 0.8173 0.035 Uiso 1 1 calc R . .
C16 C 0.74984(10) 0.37713(13) 0.38687(10) 0.0192(3) Uani 1 1 d . . .
H16A H 0.7664 0.4043 0.4469 0.023 Uiso 1 1 calc R . .
H16B H 0.8053 0.3879 0.3636 0.023 Uiso 1 1 calc R . .
C17 C 0.72845(11) 0.26418(12) 0.38773(10) 0.0207(3) Uani 1 1 d . . .
C18 C 0.77465(12) 0.20005(15) 0.45560(12) 0.0292(4) Uani 1 1 d . . .
H18A H 0.8190 0.2268 0.5061 0.035 Uiso 1 1 calc R . .
C19 C 0.75445(13) 0.09592(15) 0.44789(14) 0.0350(5) Uani 1 1 d . . .
H19A H 0.7859 0.0501 0.4929 0.042 Uiso 1 1 calc R . .
C20 C 0.68873(13) 0.05906(13) 0.37476(13) 0.0318(4) Uani 1 1 d . . .
H20A H 0.6746 -0.0122 0.3684 0.038 Uiso 1 1 calc R . .
C21 C 0.64394(13) 0.12769(13) 0.31107(11) 0.0254(3) Uani 1 1 d . . .
H21A H 0.5972 0.1029 0.2613 0.030 Uiso 1 1 calc R . .
C22 C 0.69279(10) 0.53261(12) 0.30336(9) 0.0173(3) Uani 1 1 d . . .
H22A H 0.7532 0.5261 0.2870 0.021 Uiso 1 1 calc R . .
H22B H 0.7027 0.5832 0.3511 0.021 Uiso 1 1 calc R . .
C23 C 0.61445(10) 0.56926(11) 0.22621(9) 0.0161(3) Uani 1 1 d . . .
C25 C 0.52348(13) 0.69921(13) 0.13509(12) 0.0282(4) Uani 1 1 d . . .
H25A H 0.5092 0.7694 0.1213 0.034 Uiso 1 1 calc R . .
C24 C 0.59551(12) 0.67260(12) 0.20861(11) 0.0232(3) Uani 1 1 d . . .
H24A H 0.6311 0.7239 0.2460 0.028 Uiso 1 1 calc R . .
C26 C 0.47260(12) 0.62307(14) 0.08203(11) 0.0258(3) Uani 1 1 d . . .
H26A H 0.4232 0.6398 0.0312 0.031 Uiso 1 1 calc R . .
C27 C 0.49517(11) 0.52223(13) 0.10462(10) 0.0205(3) Uani 1 1 d . . .
H27A H 0.4597 0.4696 0.0687 0.025 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 0.01615(9) 0.01422(9) 0.01426(9) -0.00074(6) 0.00637(6) -0.00022(6)
Cl1 0.01908(18) 0.0242(2) 0.0345(2) -0.00237(16) 0.00875(16) -0.00628(15)
Cl2 0.02231(18) 0.02376(19) 0.02053(18) 0.00357(14) 0.01242(14) 0.00466(14)
N1 0.0127(5) 0.0156(6) 0.0154(6) 0.0014(5) 0.0049(4) -0.0001(4)
N2 0.0245(7) 0.0170(6) 0.0208(7) 0.0017(5) 0.0134(5) 0.0048(5)
N3 0.0176(6) 0.0186(6) 0.0140(6) -0.0004(5) 0.0061(5) 0.0004(5)
O1 0.0418(7) 0.0162(6) 0.0176(6) -0.0047(4) 0.0143(5) -0.0048(5)
C1 0.0133(6) 0.0143(7) 0.0143(6) -0.0001(5) 0.0051(5) -0.0006(5)
C2 0.0127(6) 0.0137(7) 0.0155(7) -0.0012(5) 0.0053(5) -0.0015(5)
C3 0.0121(6) 0.0150(7) 0.0145(6) 0.0025(5) 0.0025(5) 0.0001(5)
C4 0.0114(6) 0.0134(7) 0.0183(7) 0.0006(5) 0.0057(5) 0.0000(5)
C5 0.0164(7) 0.0156(7) 0.0151(7) -0.0030(5) 0.0068(5) -0.0031(5)
C6 0.0140(6) 0.0171(7) 0.0135(6) 0.0014(5) 0.0040(5) 0.0012(5)
C7 0.0143(6) 0.0130(6) 0.0173(7) 0.0013(5) 0.0056(5) 0.0022(5)
C8 0.0202(7) 0.0116(7) 0.0239(8) 0.0002(6) 0.0104(6) 0.0007(5)
C9 0.0228(8) 0.0148(7) 0.0296(9) 0.0047(6) 0.0042(7) 0.0039(6)
C10 0.0348(10) 0.0161(8) 0.0531(12) 0.0053(7) 0.0307(9) 0.0063(7)
C11 0.0293(8) 0.0161(7) 0.0204(7) -0.0010(6) 0.0105(6) -0.0052(6)
C12 0.0181(7) 0.0257(8) 0.0122(7) 0.0017(6) 0.0017(5) 0.0054(6)
C13 0.0438(11) 0.0401(11) 0.0186(8) 0.0063(7) 0.0051(7) 0.0276(9)
C14 0.0222(8) 0.0586(13) 0.0256(9) 0.0045(9) -0.0054(7) -0.0059(8)
C15 0.0255(8) 0.0279(9) 0.0172(7) 0.0057(6) 0.0065(6) 0.0081(7)
C16 0.0127(6) 0.0271(8) 0.0171(7) 0.0013(6) 0.0030(5) 0.0020(6)
C17 0.0167(7) 0.0261(8) 0.0233(8) 0.0061(6) 0.0123(6) 0.0074(6)
C18 0.0181(8) 0.0409(10) 0.0302(9) 0.0156(8) 0.0092(7) 0.0071(7)
C19 0.0255(9) 0.0358(10) 0.0498(12) 0.0268(9) 0.0206(8) 0.0156(8)
C20 0.0371(10) 0.0195(8) 0.0507(11) 0.0124(8) 0.0317(9) 0.0104(7)
C21 0.0352(9) 0.0185(7) 0.0312(9) 0.0026(7) 0.0235(7) 0.0044(7)
C22 0.0170(7) 0.0194(7) 0.0159(7) 0.0001(6) 0.0054(5) -0.0042(6)
C23 0.0177(7) 0.0172(7) 0.0153(7) 0.0002(5) 0.0079(6) -0.0018(5)
C25 0.0370(10) 0.0201(8) 0.0295(9) 0.0086(7) 0.0125(8) 0.0044(7)
C24 0.0313(9) 0.0179(8) 0.0224(8) 0.0010(6) 0.0106(7) -0.0033(6)
C26 0.0254(8) 0.0307(9) 0.0207(8) 0.0085(7) 0.0054(6) 0.0062(7)
C27 0.0199(7) 0.0257(8) 0.0161(7) 0.0007(6) 0.0053(6) -0.0006(6)
_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 N2 2.1581(14) . ?
Zn1 N3 2.1619(13) . ?
Zn1 N1 2.1955(13) . ?
Zn1 Cl2 2.2658(6) . ?
Zn1 Cl1 2.2712(7) . ?
N1 C16 1.4681(19) . ?
N1 C22 1.4720(18) . ?
N1 C1 1.5078(18) . ?
N2 C17 1.341(2) . ?
N2 C21 1.343(2) . ?
N3 C23 1.3392(19) . ?
N3 C27 1.341(2) . ?
O1 C5 1.3763(17) . ?
O1 H1O 0.8407 . ?
C1 C2 1.5042(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.387(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.386(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.409(2) . ?
C4 C8 1.543(2) . ?
C5 C6 1.405(2) . ?
C6 C7 1.394(2) . ?
C6 C12 1.543(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.530(2) . ?
C8 C11 1.536(2) . ?
C8 C10 1.541(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.529(2) . ?
C12 C15 1.540(2) . ?
C12 C14 1.540(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.506(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.388(2) . ?
C18 C19 1.387(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.509(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.388(2) . ?
C25 C26 1.381(3) . ?
C25 C24 1.387(2) . ?
C25 H25A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 C27 1.378(2) . ?
C26 H26A 0.9500 . ?
C27 H27A 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
N2 Zn1 N3 151.03(5) . . ?
N2 Zn1 N1 75.70(5) . . ?
N3 Zn1 N1 75.83(5) . . ?
N2 Zn1 Cl2 97.16(4) . . ?
N3 Zn1 Cl2 99.42(3) . . ?
N1 Zn1 Cl2 114.62(4) . . ?
N2 Zn1 Cl1 97.00(4) . . ?
N3 Zn1 Cl1 95.78(4) . . ?
N1 Zn1 Cl1 126.98(4) . . ?
Cl2 Zn1 Cl1 118.40(2) . . ?
C16 N1 C22 112.39(11) . . ?
C16 N1 C1 112.30(11) . . ?
C22 N1 C1 112.33(11) . . ?
C16 N1 Zn1 107.61(9) . . ?
C22 N1 Zn1 107.08(9) . . ?
C1 N1 Zn1 104.57(8) . . ?
C17 N2 C21 119.01(14) . . ?
C17 N2 Zn1 115.91(10) . . ?
C21 N2 Zn1 124.99(12) . . ?
C23 N3 C27 118.65(13) . . ?
C23 N3 Zn1 115.65(10) . . ?
C27 N3 Zn1 125.70(11) . . ?
C5 O1 H1O 114.7 . . ?
C2 C1 N1 116.12(11) . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C7 C2 C3 118.37(13) . . ?
C7 C2 C1 121.16(13) . . ?
C3 C2 C1 120.48(13) . . ?
C4 C3 C2 122.37(13) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 117.18(13) . . ?
C3 C4 C8 120.85(13) . . ?
C5 C4 C8 121.95(13) . . ?
O1 C5 C6 121.54(13) . . ?
O1 C5 C4 115.97(13) . . ?
C6 C5 C4 122.45(13) . . ?
C7 C6 C5 116.94(13) . . ?
C7 C6 C12 119.95(13) . . ?
C5 C6 C12 123.07(13) . . ?
C2 C7 C6 122.46(13) . . ?
C2 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C9 C8 C11 107.13(12) . . ?
C9 C8 C10 107.18(14) . . ?
C11 C8 C10 109.89(13) . . ?
C9 C8 C4 111.80(12) . . ?
C11 C8 C4 109.59(12) . . ?
C10 C8 C4 111.13(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 106.70(14) . . ?
C13 C12 C14 106.66(15) . . ?
C15 C12 C14 110.15(14) . . ?
C13 C12 C6 111.17(12) . . ?
C15 C12 C6 111.71(12) . . ?
C14 C12 C6 110.28(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 110.34(12) . . ?
N1 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
N1 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 C18 121.89(16) . . ?
N2 C17 C16 115.44(13) . . ?
C18 C17 C16 122.62(16) . . ?
C19 C18 C17 118.32(18) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
C20 C19 C18 119.82(16) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 118.57(17) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
N2 C21 C20 122.35(18) . . ?
N2 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
N1 C22 C23 109.84(12) . . ?
N1 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
N1 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N3 C23 C24 122.15(14) . . ?
N3 C23 C22 115.41(13) . . ?
C24 C23 C22 122.43(14) . . ?
C26 C25 C24 119.58(16) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C24 C23 118.44(15) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C27 C26 C25 118.37(16) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
N3 C27 C26 122.80(15) . . ?
N3 C27 H27A 118.6 . . ?
C26 C27 H27A 118.6 . . ?
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
N2 Zn1 N1 C16 31.87(9) . . . . ?
N3 Zn1 N1 C16 -153.54(9) . . . . ?
Cl2 Zn1 N1 C16 -59.54(9) . . . . ?
Cl1 Zn1 N1 C16 119.90(8) . . . . ?
N2 Zn1 N1 C22 152.91(9) . . . . ?
N3 Zn1 N1 C22 -32.51(9) . . . . ?
Cl2 Zn1 N1 C22 61.50(9) . . . . ?
Cl1 Zn1 N1 C22 -119.06(8) . . . . ?
N2 Zn1 N1 C1 -87.72(9) . . . . ?
N3 Zn1 N1 C1 86.87(9) . . . . ?
Cl2 Zn1 N1 C1 -179.13(7) . . . . ?
Cl1 Zn1 N1 C1 0.31(10) . . . . ?
N3 Zn1 N2 C17 -29.30(16) . . . . ?
N1 Zn1 N2 C17 -18.40(10) . . . . ?
Cl2 Zn1 N2 C17 95.25(10) . . . . ?
Cl1 Zn1 N2 C17 -144.86(10) . . . . ?
N3 Zn1 N2 C21 154.17(11) . . . . ?
N1 Zn1 N2 C21 165.06(12) . . . . ?
Cl2 Zn1 N2 C21 -81.28(12) . . . . ?
Cl1 Zn1 N2 C21 38.61(12) . . . . ?
N2 Zn1 N3 C23 28.57(16) . . . . ?
N1 Zn1 N3 C23 17.68(9) . . . . ?
Cl2 Zn1 N3 C23 -95.50(10) . . . . ?
Cl1 Zn1 N3 C23 144.41(10) . . . . ?
N2 Zn1 N3 C27 -150.90(11) . . . . ?
N1 Zn1 N3 C27 -161.79(13) . . . . ?
Cl2 Zn1 N3 C27 85.03(12) . . . . ?
Cl1 Zn1 N3 C27 -35.06(12) . . . . ?
C16 N1 C1 C2 70.09(16) . . . . ?
C22 N1 C1 C2 -57.75(16) . . . . ?
Zn1 N1 C1 C2 -173.52(10) . . . . ?
N1 C1 C2 C7 -88.89(16) . . . . ?
N1 C1 C2 C3 90.81(16) . . . . ?
C7 C2 C3 C4 -2.2(2) . . . . ?
C1 C2 C3 C4 178.08(12) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C3 C4 C8 178.29(12) . . . . ?
C3 C4 C5 O1 -178.28(12) . . . . ?
C8 C4 C5 O1 3.3(2) . . . . ?
C3 C4 C5 C6 4.2(2) . . . . ?
C8 C4 C5 C6 -174.16(13) . . . . ?
O1 C5 C6 C7 176.92(13) . . . . ?
C4 C5 C6 C7 -5.7(2) . . . . ?
O1 C5 C6 C12 -5.3(2) . . . . ?
C4 C5 C6 C12 172.04(13) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C1 C2 C7 C6 -179.73(13) . . . . ?
C5 C6 C7 C2 3.2(2) . . . . ?
C12 C6 C7 C2 -174.59(13) . . . . ?
C3 C4 C8 C9 -1.06(19) . . . . ?
C5 C4 C8 C9 177.27(13) . . . . ?
C3 C4 C8 C11 -119.69(15) . . . . ?
C5 C4 C8 C11 58.64(17) . . . . ?
C3 C4 C8 C10 118.66(16) . . . . ?
C5 C4 C8 C10 -63.02(19) . . . . ?
C7 C6 C12 C13 7.0(2) . . . . ?
C5 C6 C12 C13 -170.69(15) . . . . ?
C7 C6 C12 C15 -112.06(15) . . . . ?
C5 C6 C12 C15 70.24(18) . . . . ?
C7 C6 C12 C14 125.10(16) . . . . ?
C5 C6 C12 C14 -52.60(19) . . . . ?
C22 N1 C16 C17 -158.93(12) . . . . ?
C1 N1 C16 C17 73.26(15) . . . . ?
Zn1 N1 C16 C17 -41.28(13) . . . . ?
C21 N2 C17 C18 -0.3(2) . . . . ?
Zn1 N2 C17 C18 -177.04(11) . . . . ?
C21 N2 C17 C16 177.33(12) . . . . ?
Zn1 N2 C17 C16 0.58(16) . . . . ?
N1 C16 C17 N2 28.09(17) . . . . ?
N1 C16 C17 C18 -154.31(14) . . . . ?
N2 C17 C18 C19 1.5(2) . . . . ?
C16 C17 C18 C19 -175.91(14) . . . . ?
C17 C18 C19 C20 -1.1(2) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C17 N2 C21 C20 -1.5(2) . . . . ?
Zn1 N2 C21 C20 174.98(11) . . . . ?
C19 C20 C21 N2 1.9(2) . . . . ?
C16 N1 C22 C23 160.97(12) . . . . ?
C1 N1 C22 C23 -71.24(14) . . . . ?
Zn1 N1 C22 C23 43.01(13) . . . . ?
C27 N3 C23 C24 0.2(2) . . . . ?
Zn1 N3 C23 C24 -179.28(11) . . . . ?
C27 N3 C23 C22 -179.03(12) . . . . ?
Zn1 N3 C23 C22 1.46(15) . . . . ?
N1 C22 C23 N3 -30.66(17) . . . . ?
N1 C22 C23 C24 150.08(14) . . . . ?
C26 C25 C24 C23 0.3(2) . . . . ?
N3 C23 C24 C25 -0.6(2) . . . . ?
C22 C23 C24 C25 178.56(14) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C23 N3 C27 C26 0.5(2) . . . . ?
Zn1 N3 C27 C26 179.98(11) . . . . ?
C25 C26 C27 N3 -0.8(2) . . . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.059
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
_platon_squeeze_void_content
1 0.500 0.000 0.500 188 35 ' '
2 0.167 0.233 0.845 7 0 ' '
3 0.664 0.276 0.331 5 0 ' '
4 -0.002 0.503 1.001 186 35 ' '
5 0.336 0.723 0.668 5 0 ' '
6 0.836 0.777 0.168 5 0 ' '
_platon_squeeze_details          
;
;