# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_r80315h
_database_code_depnum_ccdc_archive 'CCDC 704380'
_audit_update_record             
;
2008-10-02 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 Cl2 Mn N36 O8'
_chemical_formula_weight         854.45

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           Trigonal
_symmetry_space_group_name_H-M   P-3c1

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

_cell_length_a                   11.8435(17)
_cell_length_b                   11.8435(17)
_cell_length_c                   13.081(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1589.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4165
_cell_measurement_theta_min      1.985
_cell_measurement_theta_max      27.853

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             870
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9474
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10563
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         27.85
_reflns_number_total             1258
_reflns_number_gt                1170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0355P)²+0.7016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1258
_refine_ls_number_parameters     97
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.082
_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
Mn1 Mn 0.0000 0.0000 0.2500 0.01035(13) Uani 1 6 d S . .
N1 N 0.18371(10) 0.10825(10) 0.15155(8) 0.0138(2) Uani 1 1 d . . .
N2 N 0.26253(10) 0.05587(10) 0.13180(8) 0.0161(2) Uani 1 1 d . . .
N3 N 0.37660(10) 0.14323(10) 0.10222(8) 0.0168(2) Uani 1 1 d . . .
N4 N 0.37478(10) 0.25755(10) 0.10092(7) 0.0139(2) Uani 1 1 d . . .
N5 N 0.47790(10) 0.38023(10) 0.07645(9) 0.0192(2) Uani 1 1 d D . .
H5A H 0.4998(17) 0.3798(18) 0.0106(7) 0.033(5) Uiso 1 1 d D . .
H5B H 0.5444(13) 0.3976(17) 0.1191(9) 0.031(5) Uiso 1 1 d D . .
N6 N 0.22882(10) 0.33027(10) 0.14340(8) 0.0175(2) Uani 1 1 d D . .
H6A H 0.1469(9) 0.3105(16) 0.1468(14) 0.031(5) Uiso 1 1 d D . .
H6B H 0.2878(11) 0.4091(10) 0.1232(12) 0.025(4) Uiso 1 1 d D . .
C1 C 0.25729(11) 0.23554(11) 0.13177(8) 0.0132(2) Uani 1 1 d . . .
Cl1 Cl 0.6667 0.3333 0.32181(4) 0.01375(14) Uani 1 3 d S . .
O1 O 0.6667 0.3333 0.21217(12) 0.0262(4) Uani 1 3 d S . .
O2 O 0.79679(10) 0.37639(10) 0.35808(8) 0.0258(2) Uani 1 1 d . . .

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 0.00892(15) 0.00892(15) 0.0132(2) 0.000 0.000 0.00446(8)
N1 0.0123(5) 0.0122(5) 0.0168(5) 0.0002(4) 0.0012(4) 0.0060(4)
N2 0.0139(5) 0.0149(5) 0.0198(5) -0.0004(4) 0.0023(4) 0.0074(4)
N3 0.0162(5) 0.0143(5) 0.0207(5) 0.0007(4) 0.0028(4) 0.0081(4)
N4 0.0116(5) 0.0121(5) 0.0167(5) 0.0017(4) 0.0024(4) 0.0050(4)
N5 0.0125(5) 0.0150(5) 0.0249(6) 0.0058(4) 0.0052(4) 0.0031(4)
N6 0.0128(5) 0.0125(5) 0.0274(5) 0.0049(4) 0.0050(4) 0.0064(4)
C1 0.0116(5) 0.0140(5) 0.0127(5) 0.0008(4) 0.0004(4) 0.0054(4)
Cl1 0.01284(17) 0.01284(17) 0.0156(2) 0.000 0.000 0.00642(9)
O1 0.0316(6) 0.0316(6) 0.0154(8) 0.000 0.000 0.0158(3)
O2 0.0165(5) 0.0231(5) 0.0371(5) -0.0018(4) -0.0092(4) 0.0093(4)

_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 N1 2.2905(10) 3 ?
Mn1 N1 2.2905(10) 2 ?
Mn1 N1 2.2906(10) 4 ?
Mn1 N1 2.2906(10) 5 ?
Mn1 N1 2.2906(10) 6 ?
Mn1 N1 2.2906(10) . ?
N1 C1 1.3361(15) . ?
N1 N2 1.3792(14) . ?
N2 N3 1.2836(15) . ?
N3 N4 1.3650(14) . ?
N4 C1 1.3432(15) . ?
N4 N5 1.3894(14) . ?
N5 H5A 0.900(9) . ?
N5 H5B 0.902(9) . ?
N6 C1 1.3320(16) . ?
N6 H6A 0.878(8) . ?
N6 H6B 0.881(8) . ?
Cl1 O1 1.4342(17) . ?
Cl1 O2 1.4402(10) 2_655 ?
Cl1 O2 1.4402(10) . ?
Cl1 O2 1.4402(10) 3_665 ?

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 Mn1 N1 91.48(4) 3 2 ?
N1 Mn1 N1 170.27(5) 3 4 ?
N1 Mn1 N1 95.86(5) 2 4 ?
N1 Mn1 N1 81.98(5) 3 5 ?
N1 Mn1 N1 170.27(5) 2 5 ?
N1 Mn1 N1 91.48(4) 4 5 ?
N1 Mn1 N1 95.86(5) 3 6 ?
N1 Mn1 N1 81.98(5) 2 6 ?
N1 Mn1 N1 91.48(4) 4 6 ?
N1 Mn1 N1 91.48(4) 5 6 ?
N1 Mn1 N1 91.48(4) 3 . ?
N1 Mn1 N1 91.48(4) 2 . ?
N1 Mn1 N1 81.99(5) 4 . ?
N1 Mn1 N1 95.87(5) 5 . ?
N1 Mn1 N1 170.27(5) 6 . ?
C1 N1 N2 105.36(9) . . ?
C1 N1 Mn1 129.91(8) . . ?
N2 N1 Mn1 121.38(7) . . ?
N3 N2 N1 111.73(10) . . ?
N2 N3 N4 105.73(9) . . ?
C1 N4 N3 109.41(9) . . ?
C1 N4 N5 123.77(10) . . ?
N3 N4 N5 126.77(10) . . ?
N4 N5 H5A 108.6(12) . . ?
N4 N5 H5B 107.9(11) . . ?
H5A N5 H5B 111.9(12) . . ?
C1 N6 H6A 119.5(11) . . ?
C1 N6 H6B 117.2(10) . . ?
H6A N6 H6B 118.9(13) . . ?
N6 C1 N1 129.14(11) . . ?
N6 C1 N4 123.01(11) . . ?
N1 C1 N4 107.77(10) . . ?
O1 Cl1 O2 109.23(5) . 2_655 ?
O1 Cl1 O2 109.23(5) . . ?
O2 Cl1 O2 109.71(5) 2_655 . ?
O1 Cl1 O2 109.23(5) . 3_665 ?
O2 Cl1 O2 109.71(5) 2_655 3_665 ?
O2 Cl1 O2 109.71(5) . 3_665 ?

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
N1 Mn1 N1 C1 151.03(9) 3 . . . ?
N1 Mn1 N1 C1 59.51(12) 2 . . . ?
N1 Mn1 N1 C1 -36.20(9) 4 . . . ?
N1 Mn1 N1 C1 -126.88(11) 5 . . . ?
N1 Mn1 N1 C1 11.95(10) 6 . . . ?
N1 Mn1 N1 N2 -52.83(10) 3 . . . ?
N1 Mn1 N1 N2 -144.35(7) 2 . . . ?
N1 Mn1 N1 N2 119.93(10) 4 . . . ?
N1 Mn1 N1 N2 29.26(7) 5 . . . ?
N1 Mn1 N1 N2 168.09(8) 6 . . . ?
C1 N1 N2 N3 0.14(13) . . . . ?
Mn1 N1 N2 N3 -161.09(8) . . . . ?
N1 N2 N3 N4 -0.57(12) . . . . ?
N2 N3 N4 C1 0.79(12) . . . . ?
N2 N3 N4 N5 178.12(11) . . . . ?
N2 N1 C1 N6 -176.50(12) . . . . ?
Mn1 N1 C1 N6 -17.49(19) . . . . ?
N2 N1 C1 N4 0.36(12) . . . . ?
Mn1 N1 C1 N4 159.37(8) . . . . ?
N3 N4 C1 N6 176.38(11) . . . . ?
N5 N4 C1 N6 -1.04(18) . . . . ?
N3 N4 C1 N1 -0.72(13) . . . . ?
N5 N4 C1 N1 -178.14(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O2 0.900(9) 2.217(10) 3.1092(16) 171.0(15) 11_655
N5 H5B O1 0.902(9) 2.293(12) 3.1145(15) 151.3(15) .
N5 H5B N3 0.902(9) 2.662(16) 3.2020(15) 119.4(13) 3_665
N6 H6A N2 0.878(8) 2.089(9) 2.9323(16) 160.8(16) 2
N6 H6B O2 0.881(8) 2.234(11) 3.0554(15) 154.9(14) 5_565
N6 H6B Cl1 0.881(8) 2.910(14) 3.5610(12) 132.0(12) 4

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.85
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.047


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_70908a
_audit_block_doi                 10.5517/ccsxy0m
_database_code_depnum_ccdc_archive 'CCDC 742791'
_audit_update_record             
;
2009-07-31 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 Cl2 N36 O8 Zn'
_chemical_formula_weight         864.88

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           Trigonal
_symmetry_space_group_name_H-M   P-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.8398(9)
_cell_length_b                   11.8398(9)
_cell_length_c                   6.5700(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     797.60(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2475
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      26.34

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.702899
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            4613
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         26.34
_reflns_number_total             1091
_reflns_number_gt                965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0372P)²+0.4534P] 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     SHELXL
_refine_ls_extinction_coef       0.331(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1091
_refine_ls_number_parameters     87
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.5000 0.02703(9) Uani 1 6 d S . .
N1 N 0.06712(10) 0.17763(10) 0.31133(18) 0.0310(3) Uani 1 1 d . . .
N2 N 0.19708(11) 0.25155(12) 0.2635(2) 0.0393(3) Uani 1 1 d . . .
N3 N 0.22616(12) 0.36484(12) 0.2011(2) 0.0426(3) Uani 1 1 d . . .
N4 N 0.11338(11) 0.36811(11) 0.20413(19) 0.0351(3) Uani 1 1 d . . .
N5 N 0.09669(13) 0.47183(12) 0.1486(2) 0.0497(4) Uani 1 1 d . . .
H5A H 0.1473 0.5406 0.2252 0.070(6) Uiso 1 1 d R . .
H5B H 0.1263 0.4898 0.0205 0.083(7) Uiso 1 1 d R . .
N6 N -0.10468(11) 0.22811(12) 0.2903(2) 0.0434(3) Uani 1 1 d . . .
H6A H -0.1286 0.2789 0.2373 0.055(5) Uiso 1 1 d R . .
H6B H -0.1664 0.1501 0.3080 0.045(5) Uiso 1 1 d R . .
C1 C 0.01649(12) 0.25341(12) 0.2707(2) 0.0297(3) Uani 1 1 d U . .
Cl1 Cl 0.6667 0.3333 0.36677(10) 0.03789(15) Uani 1 3 d S . .
O1 O 0.57723(12) 0.37256(13) 0.3014(3) 0.0775(5) Uani 1 1 d . . .
O2 O 0.6667 0.3333 0.5803(4) 0.0835(9) Uani 1 3 d SU . .

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 0.02383(11) 0.02383(11) 0.03343(19) 0.000 0.000 0.01191(5)
N1 0.0287(4) 0.0304(5) 0.0350(6) 0.0039(4) 0.0023(4) 0.0157(4)
N2 0.0332(5) 0.0394(5) 0.0470(7) 0.0090(5) 0.0088(5) 0.0194(4)
N3 0.0352(5) 0.0407(6) 0.0493(7) 0.0130(5) 0.0082(5) 0.0170(5)
N4 0.0354(5) 0.0292(5) 0.0404(6) 0.0083(5) 0.0015(5) 0.0158(4)
N5 0.0535(7) 0.0323(5) 0.0634(9) 0.0136(6) -0.0019(7) 0.0215(5)
N6 0.0327(5) 0.0349(5) 0.0653(8) 0.0126(5) -0.0009(6) 0.0190(4)
C1 0.0325(5) 0.0275(5) 0.0291(6) 0.0020(5) -0.0009(5) 0.0150(4)
Cl1 0.03147(18) 0.03147(18) 0.0507(3) 0.000 0.000 0.01574(9)
O1 0.0524(6) 0.0555(6) 0.1308(13) 0.0012(8) -0.0268(8) 0.0316(5)
O2 0.0937(13) 0.0937(13) 0.0631(15) 0.000 0.000 0.0469(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 N1 2.2181(11) 6_556 ?
Zn1 N1 2.2181(11) 4_556 ?
Zn1 N1 2.2181(11) 5_556 ?
Zn1 N1 2.2181(11) . ?
Zn1 N1 2.2181(11) 2 ?
Zn1 N1 2.2181(11) 3 ?
N1 C1 1.332(2) . ?
N1 N2 1.3731(15) . ?
N2 N3 1.2744(19) . ?
N3 N4 1.3551(19) . ?
N4 C1 1.3392(16) . ?
N4 N5 1.3867(19) . ?
N5 H5A 0.8873 . ?
N5 H5B 0.8951 . ?
N6 C1 1.3171(19) . ?
N6 H6A 0.8560 . ?
N6 H6B 0.8517 . ?
Cl1 O2 1.403(3) . ?
Cl1 O1 1.4189(15) . ?
Cl1 O1 1.4190(15) 2_655 ?
Cl1 O1 1.4190(15) 3_665 ?

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 N1 91.81(4) 6_556 4_556 ?
N1 Zn1 N1 91.81(4) 6_556 5_556 ?
N1 Zn1 N1 91.81(4) 4_556 5_556 ?
N1 Zn1 N1 88.19(4) 6_556 . ?
N1 Zn1 N1 180.0 4_556 . ?
N1 Zn1 N1 88.19(4) 5_556 . ?
N1 Zn1 N1 88.19(4) 6_556 2 ?
N1 Zn1 N1 88.19(4) 4_556 2 ?
N1 Zn1 N1 180.0 5_556 2 ?
N1 Zn1 N1 91.81(4) . 2 ?
N1 Zn1 N1 180.0 6_556 3 ?
N1 Zn1 N1 88.19(4) 4_556 3 ?
N1 Zn1 N1 88.19(4) 5_556 3 ?
N1 Zn1 N1 91.81(4) . 3 ?
N1 Zn1 N1 91.81(4) 2 3 ?
C1 N1 N2 105.26(10) . . ?
C1 N1 Zn1 133.02(9) . . ?
N2 N1 Zn1 119.22(9) . . ?
N3 N2 N1 111.80(13) . . ?
N2 N3 N4 105.88(11) . . ?
C1 N4 N3 109.43(12) . . ?
C1 N4 N5 123.69(13) . . ?
N3 N4 N5 126.88(11) . . ?
N4 N5 H5A 109.4 . . ?
N4 N5 H5B 104.2 . . ?
H5A N5 H5B 108.1 . . ?
C1 N6 H6A 120.3 . . ?
C1 N6 H6B 120.4 . . ?
H6A N6 H6B 114.3 . . ?
N6 C1 N1 129.29(12) . . ?
N6 C1 N4 123.10(14) . . ?
N1 C1 N4 107.61(12) . . ?
O2 Cl1 O1 107.63(8) . . ?
O2 Cl1 O1 107.63(8) . 2_655 ?
O1 Cl1 O1 111.25(8) . 2_655 ?
O2 Cl1 O1 107.63(8) . 3_665 ?
O1 Cl1 O1 111.25(8) . 3_665 ?
O1 Cl1 O1 111.24(8) 2_655 3_665 ?

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
N1 Zn1 N1 C1 -26.71(11) 6_556 . . . ?
N1 Zn1 N1 C1 124(4) 4_556 . . . ?
N1 Zn1 N1 C1 -118.58(14) 5_556 . . . ?
N1 Zn1 N1 C1 61.42(14) 2 . . . ?
N1 Zn1 N1 C1 153.29(11) 3 . . . ?
N1 Zn1 N1 N2 132.44(12) 6_556 . . . ?
N1 Zn1 N1 N2 -76(4) 4_556 . . . ?
N1 Zn1 N1 N2 40.57(9) 5_556 . . . ?
N1 Zn1 N1 N2 -139.43(9) 2 . . . ?
N1 Zn1 N1 N2 -47.56(12) 3 . . . ?
C1 N1 N2 N3 0.91(16) . . . . ?
Zn1 N1 N2 N3 -163.45(10) . . . . ?
N1 N2 N3 N4 -0.64(16) . . . . ?
N2 N3 N4 C1 0.13(16) . . . . ?
N2 N3 N4 N5 -179.92(14) . . . . ?
N2 N1 C1 N6 179.92(15) . . . . ?
Zn1 N1 C1 N6 -18.9(2) . . . . ?
N2 N1 C1 N4 -0.78(15) . . . . ?
Zn1 N1 C1 N4 160.44(10) . . . . ?
N3 N4 C1 N6 179.79(13) . . . . ?
N5 N4 C1 N6 -0.2(2) . . . . ?
N3 N4 C1 N1 0.43(16) . . . . ?
N5 N4 C1 N1 -179.52(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.34
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.055


