# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_znch2_0m
_database_code_depnum_ccdc_archive 'CCDC 1534026'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H28 Cl8 N2 O2 Zn3'
_chemical_formula_sum            'C10 H28 Cl8 N2 O2 Zn3'
_chemical_formula_weight         688.05

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_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

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                   8.437(13)
_cell_length_b                   13.02(2)
_cell_length_c                   11.652(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.695(17)
_cell_angle_gamma                90.00
_cell_volume                     1274(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4883
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.19

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4505
_exptl_absorpt_correction_T_max  0.6685
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10805
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2488
_reflns_number_gt                2085
_reflns_threshold_expression     >2σ(I)

_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
_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 > 2σ(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)+(0.1000P)²+0.2203P] 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         2488
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22061(7) -0.13745(5) 0.34413(5) 0.0288(2) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.0000 0.5000 0.0267(3) Uani 1 2 d S . .
Cl3 Cl 0.46373(14) -0.07017(10) 0.29658(10) 0.0299(3) Uani 1 1 d . . .
Cl4 Cl 0.27427(15) -0.10831(10) 0.54086(10) 0.0316(3) Uani 1 1 d . . .
Cl1 Cl 0.19732(17) -0.30888(11) 0.31431(12) 0.0383(4) Uani 1 1 d . . .
Cl2 Cl 0.01222(16) -0.04941(12) 0.26239(12) 0.0421(4) Uani 1 1 d . . .
O1 O 0.3431(4) 0.1219(3) 0.4454(3) 0.0309(8) Uani 1 1 d . . .
C2 C 0.1520(6) 0.2594(4) 0.4841(4) 0.0319(12) Uani 1 1 d . . .
H2A H 0.0422 0.2669 0.5035 0.038 Uiso 1 1 calc R . .
H2B H 0.1539 0.2815 0.4039 0.038 Uiso 1 1 calc R . .
C1 C 0.1944(6) 0.1459(4) 0.4909(5) 0.0331(12) Uani 1 1 d . . .
H1A H 0.2007 0.1240 0.5716 0.040 Uiso 1 1 calc R . .
H1B H 0.1089 0.1067 0.4480 0.040 Uiso 1 1 calc R . .
N1 N 0.2566(5) 0.3330(3) 0.5604(4) 0.0301(10) Uani 1 1 d . . .
C3 C 0.2623(7) 0.3015(5) 0.6851(5) 0.0441(14) Uani 1 1 d . . .
H3A H 0.3165 0.3541 0.7332 0.066 Uiso 1 1 calc R . .
H3B H 0.3194 0.2371 0.6963 0.066 Uiso 1 1 calc R . .
H3C H 0.1546 0.2931 0.7061 0.066 Uiso 1 1 calc R . .
C4 C 0.1816(8) 0.4371(5) 0.5495(6) 0.0550(17) Uani 1 1 d . . .
H4A H 0.2474 0.4860 0.5954 0.082 Uiso 1 1 calc R . .
H4B H 0.0767 0.4345 0.5767 0.082 Uiso 1 1 calc R . .
H4C H 0.1720 0.4582 0.4693 0.082 Uiso 1 1 calc R . .
C5 C 0.4244(7) 0.3384(5) 0.5284(5) 0.0426(14) Uani 1 1 d . . .
H5A H 0.4235 0.3597 0.4486 0.064 Uiso 1 1 calc R . .
H5B H 0.4738 0.2713 0.5383 0.064 Uiso 1 1 calc R . .
H5C H 0.4844 0.3877 0.5778 0.064 Uiso 1 1 calc R . .
H1 H 0.332(8) 0.143(5) 0.371(6) 0.049(19) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 Cl2 2.232(3) . ?
Zn1 Cl1 2.265(4) . ?
Zn1 Cl4 2.323(4) . ?
Zn1 Cl3 2.347(3) . ?
Zn2 O1 2.123(4) . ?
Zn2 O1 2.123(4) 3_656 ?
Zn2 Cl4 2.454(3) 3_656 ?
Zn2 Cl4 2.454(3) . ?
Zn2 Cl3 2.530(4) . ?
Zn2 Cl3 2.530(4) 3_656 ?
O1 C1 1.443(6) . ?
O1 H1 0.91(7) . ?
C2 C1 1.521(8) . ?
C2 N1 1.527(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
N1 C4 1.495(8) . ?
N1 C5 1.501(7) . ?
N1 C3 1.505(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Zn1 Cl1 112.84(9) . . ?
Cl2 Zn1 Cl4 113.91(7) . . ?
Cl1 Zn1 Cl4 108.53(6) . . ?
Cl2 Zn1 Cl3 112.18(11) . . ?
Cl1 Zn1 Cl3 113.35(6) . . ?
Cl4 Zn1 Cl3 94.74(7) . . ?
O1 Zn2 O1 180.000(1) . 3_656 ?
O1 Zn2 Cl4 89.15(15) . 3_656 ?
O1 Zn2 Cl4 90.85(15) 3_656 3_656 ?
O1 Zn2 Cl4 90.85(15) . . ?
O1 Zn2 Cl4 89.15(15) 3_656 . ?
Cl4 Zn2 Cl4 180.00(5) 3_656 . ?
O1 Zn2 Cl3 88.59(12) . . ?
O1 Zn2 Cl3 91.41(12) 3_656 . ?
Cl4 Zn2 Cl3 92.86(7) 3_656 . ?
Cl4 Zn2 Cl3 87.14(7) . . ?
O1 Zn2 Cl3 91.41(12) . 3_656 ?
O1 Zn2 Cl3 88.59(12) 3_656 3_656 ?
Cl4 Zn2 Cl3 87.14(7) 3_656 3_656 ?
Cl4 Zn2 Cl3 92.86(7) . 3_656 ?
Cl3 Zn2 Cl3 180.0 . 3_656 ?
Zn1 Cl3 Zn2 86.62(6) . . ?
Zn1 Cl4 Zn2 88.94(6) . . ?
C1 O1 Zn2 126.2(3) . . ?
C1 O1 H1 106(4) . . ?
Zn2 O1 H1 121(4) . . ?
C1 C2 N1 117.4(4) . . ?
C1 C2 H2A 107.9 . . ?
N1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
N1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
O1 C1 C2 113.6(4) . . ?
O1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
O1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C4 N1 C5 109.8(5) . . ?
C4 N1 C3 107.6(5) . . ?
C5 N1 C3 108.2(4) . . ?
C4 N1 C2 107.7(4) . . ?
C5 N1 C2 112.9(4) . . ?
C3 N1 C2 110.6(4) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
Cl2 Zn1 Cl3 Zn2 105.91(10) . . . . ?
Cl1 Zn1 Cl3 Zn2 -124.84(6) . . . . ?
Cl4 Zn1 Cl3 Zn2 -12.31(5) . . . . ?
O1 Zn2 Cl3 Zn1 -79.30(15) . . . . ?
O1 Zn2 Cl3 Zn1 100.70(15) 3_656 . . . ?
Cl4 Zn2 Cl3 Zn1 -168.38(5) 3_656 . . . ?
Cl4 Zn2 Cl3 Zn1 11.62(5) . . . . ?
Cl3 Zn2 Cl3 Zn1 19(100) 3_656 . . . ?
Cl2 Zn1 Cl4 Zn2 -104.14(13) . . . . ?
Cl1 Zn1 Cl4 Zn2 129.25(7) . . . . ?
Cl3 Zn1 Cl4 Zn2 12.68(5) . . . . ?
O1 Zn2 Cl4 Zn1 76.83(12) . . . . ?
O1 Zn2 Cl4 Zn1 -103.17(12) 3_656 . . . ?
Cl4 Zn2 Cl4 Zn1 169(100) 3_656 . . . ?
Cl3 Zn2 Cl4 Zn1 -11.72(5) . . . . ?
Cl3 Zn2 Cl4 Zn1 168.28(5) 3_656 . . . ?
O1 Zn2 O1 C1 -17(100) 3_656 . . . ?
Cl4 Zn2 O1 C1 -146.8(4) 3_656 . . . ?
Cl4 Zn2 O1 C1 33.2(4) . . . . ?
Cl3 Zn2 O1 C1 120.4(4) . . . . ?
Cl3 Zn2 O1 C1 -59.6(4) 3_656 . . . ?
Zn2 O1 C1 C2 150.2(4) . . . . ?
N1 C2 C1 O1 -67.8(6) . . . . ?
C1 C2 N1 C4 -173.5(5) . . . . ?
C1 C2 N1 C5 65.1(6) . . . . ?
C1 C2 N1 C3 -56.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.195
####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 1534027'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H32 Cl8 N2 O4 Zn3'
_chemical_formula_weight         724.08

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.617(3)
_cell_length_b                   13.788(5)
_cell_length_c                   13.087(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.365(6)
_cell_angle_gamma                90
_cell_volume                     1331.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1018
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      23.30

_exptl_crystal_description       Fragment
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_exptl_absorpt_coefficient_mu    3.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2455
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SHELX SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5648
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_max         23.306
_diffrn_reflns_theta_full        23.306
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1923
_reflns_number_gt                1833
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0511P)²+0.9732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0136(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1923
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
Zn1 Zn 0.0000 0.0000 0.0000 0.0167(2) Uani 1 2 d S . P . .
Zn2 Zn -0.22901(5) 0.05411(3) 0.25441(3) 0.0171(2) Uani 1 1 d . . . . .
O1 O 0.2027(3) 0.10213(17) 0.07076(19) 0.0235(6) Uani 1 1 d . . . . .
H1D H 0.261(7) 0.083(4) 0.106(4) 0.035 Uiso 1 1 d . U . . .
O2 O 0.0835(4) -0.08698(19) 0.12496(19) 0.0254(6) Uani 1 1 d . . . . .
H2W1 H 0.127(6) -0.135(4) 0.126(3) 0.038 Uiso 1 1 d . U . . .
HW2W H 0.061(6) -0.081(3) 0.173(4) 0.038 Uiso 1 1 d . U . . .
N1 N 0.4003(4) 0.29584(19) 0.01464(19) 0.0191(6) Uani 1 1 d . . . . .
C1 C 0.3835(5) 0.2193(3) -0.0688(3) 0.0276(8) Uani 1 1 d . . . . .
H1A H 0.2564 0.1996 -0.0934 0.041 Uiso 1 1 calc R U . . .
H1B H 0.4573 0.1630 -0.0392 0.041 Uiso 1 1 calc R U . . .
H1C H 0.4258 0.2453 -0.1281 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2772(5) 0.3790(3) -0.0283(3) 0.0285(8) Uani 1 1 d . . . . .
H2A H 0.3046 0.4028 -0.0932 0.043 Uiso 1 1 calc R U . . .
H2B H 0.2958 0.4314 0.0239 0.043 Uiso 1 1 calc R U . . .
H2C H 0.1509 0.3573 -0.0437 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1844(5) 0.2009(2) 0.1000(3) 0.0215(7) Uani 1 1 d . . . . .
H3A H 0.1452 0.2025 0.1667 0.026 Uiso 1 1 calc R U . . .
H3B H 0.0891 0.2326 0.0448 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3580(4) 0.2572(2) 0.1144(2) 0.0202(7) Uani 1 1 d . . . . .
H4A H 0.4593 0.2149 0.1508 0.024 Uiso 1 1 calc R U . . .
H4B H 0.3536 0.3128 0.1616 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5925(4) 0.3320(3) 0.0441(3) 0.0263(8) Uani 1 1 d . . . . .
H5A H 0.6202 0.3640 -0.0170 0.039 Uiso 1 1 calc R U . . .
H5B H 0.6751 0.2771 0.0660 0.039 Uiso 1 1 calc R U . . .
H5C H 0.6074 0.3783 0.1023 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl -0.51220(12) 0.00738(7) 0.25702(8) 0.0322(3) Uani 1 1 d . . . . .
Cl2 Cl -0.18589(15) 0.20156(6) 0.32864(8) 0.0414(3) Uani 1 1 d . . . . .
Cl3 Cl -0.22525(12) 0.07615(6) 0.08020(6) 0.0260(3) Uani 1 1 d . . . . .
Cl4 Cl -0.02426(12) -0.05670(6) 0.33339(6) 0.0253(3) 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 O2 2.000(2) 3 ?
Zn1 O2 2.000(2) . ?
Zn1 O1 2.125(2) . ?
Zn1 O1 2.125(2) 3 ?
Zn1 Cl3 2.4579(10) . ?
Zn1 Cl3 2.4580(10) 3 ?
Zn2 Cl2 2.2420(12) . ?
Zn2 Cl4 2.2439(11) . ?
Zn2 Cl1 2.2597(12) . ?
Zn2 Cl3 2.3074(12) . ?
O1 C3 1.431(4) . ?
N1 C2 1.500(4) . ?
N1 C1 1.501(4) . ?
N1 C5 1.503(4) . ?
N1 C4 1.517(4) . ?
C3 C4 1.504(5) . ?

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
O2 Zn1 O2 180.0 3 . ?
O2 Zn1 O1 90.47(10) 3 . ?
O2 Zn1 O1 89.53(10) . . ?
O2 Zn1 O1 89.53(10) 3 3 ?
O2 Zn1 O1 90.47(10) . 3 ?
O1 Zn1 O1 180.0 . 3 ?
O2 Zn1 Cl3 88.80(8) 3 . ?
O2 Zn1 Cl3 91.20(8) . . ?
O1 Zn1 Cl3 92.27(8) . . ?
O1 Zn1 Cl3 87.73(8) 3 . ?
O2 Zn1 Cl3 91.20(8) 3 3 ?
O2 Zn1 Cl3 88.80(8) . 3 ?
O1 Zn1 Cl3 87.73(8) . 3 ?
O1 Zn1 Cl3 92.27(8) 3 3 ?
Cl3 Zn1 Cl3 180.0 . 3 ?
Cl2 Zn2 Cl4 114.04(4) . . ?
Cl2 Zn2 Cl1 106.84(4) . . ?
Cl4 Zn2 Cl1 110.85(4) . . ?
Cl2 Zn2 Cl3 105.80(4) . . ?
Cl4 Zn2 Cl3 111.55(3) . . ?
Cl1 Zn2 Cl3 107.36(4) . . ?
C3 O1 Zn1 129.7(2) . . ?
C2 N1 C1 109.4(3) . . ?
C2 N1 C5 108.7(3) . . ?
C1 N1 C5 108.7(2) . . ?
C2 N1 C4 110.2(2) . . ?
C1 N1 C4 112.4(2) . . ?
C5 N1 C4 107.3(2) . . ?
O1 C3 C4 112.6(3) . . ?
C3 C4 N1 116.2(3) . . ?
Zn2 Cl3 Zn1 123.15(4) . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.108

