# Electronic Supplementary Material (ESI) for ChemComm.
# 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_5ZnCl2
_audit_block_doi                 10.5517/ccxtxf1
_database_code_depnum_ccdc_archive 'CCDC 859054'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/adsc.201101016 2012
_audit_update_record             
;
2011-12-16 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_0_LaureGuenee_1324037493.compound_5ZnCl2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H42 Cl2 N2 Zn'
_chemical_formula_sum            'C20 H42 Cl2 N2 Zn'
_chemical_formula_weight         446.83

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   7.7915(4)
_cell_length_b                   14.3961(8)
_cell_length_c                   23.6463(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2652.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    17681
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      27.245

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_T_max  0.7748
_exptl_absorpt_process_details   'Stoe Xred 32'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            17086
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.72
_reflns_number_total             5610
_reflns_number_gt                5191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_ACTA

_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.

Disorder:
One tert-butyl side arm (C16-C20) is disordered over two positions
with refined occupancies 0.56 and 0.44. They were refined isotropically.
;

_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)+(0.1015P)²+0.2854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5610
_refine_ls_number_parameters     225
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.101
_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 0.98075(4) 0.33033(2) 0.781542(18) 0.04004(13) Uani 1 1 d . . .
Cl2 Cl 1.25756(11) 0.29489(7) 0.77743(6) 0.0638(3) Uani 1 1 d . . .
Cl1 Cl 0.92466(12) 0.48080(6) 0.78662(5) 0.0576(3) Uani 1 1 d . . .
N2 N 0.8600(5) 0.2432(2) 0.84061(15) 0.0570(8) Uani 1 1 d . A .
N1 N 0.8355(3) 0.26479(19) 0.71966(15) 0.0418(6) Uani 1 1 d . . .
C1 C 1.2838(7) 0.2307(7) 0.6093(3) 0.100(2) Uani 1 1 d . . .
H1A H 1.3526 0.2589 0.6395 0.149 Uiso 1 1 calc R . .
H1B H 1.3577 0.2169 0.5768 0.149 Uiso 1 1 calc R . .
H1C H 1.2315 0.1731 0.6231 0.149 Uiso 1 1 calc R . .
C2 C 1.219(2) 0.3904(6) 0.5692(4) 0.158(5) Uani 1 1 d . . .
H2A H 1.1259 0.4341 0.5610 0.237 Uiso 1 1 calc R . .
H2B H 1.2847 0.3784 0.5347 0.237 Uiso 1 1 calc R . .
H2C H 1.2947 0.4169 0.5981 0.237 Uiso 1 1 calc R . .
C3 C 1.0404(10) 0.2488(7) 0.5444(2) 0.106(2) Uani 1 1 d . . .
H3A H 0.9250 0.2755 0.5419 0.159 Uiso 1 1 calc R . .
H3B H 1.0319 0.1825 0.5533 0.159 Uiso 1 1 calc R . .
H3C H 1.0994 0.2567 0.5081 0.159 Uiso 1 1 calc R . .
C4 C 1.1424(8) 0.2985(4) 0.59122(19) 0.0691(13) Uani 1 1 d . . .
C5 C 1.0196(8) 0.3225(3) 0.64055(19) 0.0668(11) Uani 1 1 d . . .
H5A H 1.0836 0.3592 0.6690 0.080 Uiso 1 1 calc R . .
H5B H 0.9259 0.3622 0.6259 0.080 Uiso 1 1 calc R . .
C6 C 0.9420(5) 0.2397(3) 0.66921(16) 0.0498(8) Uani 1 1 d . . .
H6A H 0.8693 0.2059 0.6417 0.060 Uiso 1 1 calc R . .
H6B H 1.0351 0.1973 0.6813 0.060 Uiso 1 1 calc R . .
C7 C 0.6947(5) 0.3286(3) 0.7025(2) 0.0571(10) Uani 1 1 d . . .
H7A H 0.6124 0.3349 0.7336 0.086 Uiso 1 1 calc R . .
H7B H 0.6361 0.3033 0.6692 0.086 Uiso 1 1 calc R . .
H7C H 0.7427 0.3897 0.6933 0.086 Uiso 1 1 calc R . .
C8 C 0.7693(4) 0.1777(2) 0.74733(18) 0.0441(7) Uani 1 1 d . . .
H8 H 0.8664 0.1323 0.7481 0.053 Uiso 1 1 calc R . .
C9 C 0.6213(5) 0.1311(3) 0.7157(3) 0.0644(11) Uani 1 1 d . . .
H9A H 0.6592 0.1152 0.6769 0.077 Uiso 1 1 calc R . .
H9B H 0.5244 0.1753 0.7126 0.077 Uiso 1 1 calc R . .
C10 C 0.5598(6) 0.0426(3) 0.7458(3) 0.0751(15) Uani 1 1 d . . .
H10A H 0.4620 0.0155 0.7247 0.090 Uiso 1 1 calc R . .
H10B H 0.6537 -0.0037 0.7463 0.090 Uiso 1 1 calc R . .
C11 C 0.5059(7) 0.0633(3) 0.8048(3) 0.0759(14) Uani 1 1 d . . .
H11A H 0.4695 0.0053 0.8238 0.091 Uiso 1 1 calc R . .
H11B H 0.4070 0.1065 0.8044 0.091 Uiso 1 1 calc R . .
C12 C 0.6530(7) 0.1066(3) 0.8371(3) 0.0704(13) Uani 1 1 d . . .
H12A H 0.7486 0.0615 0.8394 0.085 Uiso 1 1 calc R . .
H12B H 0.6150 0.1205 0.8761 0.085 Uiso 1 1 calc R . .
C13 C 0.7178(5) 0.1964(2) 0.80923(19) 0.0503(9) Uani 1 1 d . . .
H13 H 0.6191 0.2408 0.8084 0.060 Uiso 1 1 calc R . .
C14 C 0.9928(8) 0.1747(4) 0.8594(2) 0.0803(15) Uani 1 1 d . . .
H14A H 1.0223 0.1336 0.8279 0.120 Uiso 1 1 calc R . .
H14B H 0.9473 0.1377 0.8908 0.120 Uiso 1 1 calc R . .
H14C H 1.0957 0.2080 0.8720 0.120 Uiso 1 1 calc R . .
C15 C 0.7965(11) 0.2943(4) 0.8908(3) 0.098(2) Uani 1 1 d D . .
H15A H 0.7401 0.2503 0.9171 0.117 Uiso 0.563(6) 1 calc PR A 1
H15B H 0.7103 0.3409 0.8789 0.117 Uiso 0.563(6) 1 calc PR A 1
H15C H 0.8945 0.3296 0.9066 0.117 Uiso 0.437(6) 1 calc PR A 2
H15D H 0.7635 0.2475 0.9195 0.117 Uiso 0.437(6) 1 calc PR A 2
C16A C 0.948(2) 0.3442(12) 0.9218(6) 0.1259(18) Uiso 0.563(6) 1 d PD A 1
H16A H 1.0287 0.2961 0.9357 0.151 Uiso 0.563(6) 1 calc PR A 1
H16B H 1.0112 0.3821 0.8936 0.151 Uiso 0.563(6) 1 calc PR A 1
C17A C 0.9019(19) 0.4062(11) 0.9708(6) 0.1259(18) Uiso 0.563(6) 1 d PD A 1
C18A C 0.795(2) 0.4858(12) 0.9513(8) 0.1259(18) Uiso 0.563(6) 1 d PD A 1
H18A H 0.8260 0.5016 0.9123 0.189 Uiso 0.563(6) 1 calc PR A 1
H18B H 0.8159 0.5396 0.9759 0.189 Uiso 0.563(6) 1 calc PR A 1
H18C H 0.6736 0.4687 0.9531 0.189 Uiso 0.563(6) 1 calc PR A 1
C19A C 1.0557(19) 0.4499(12) 0.9976(7) 0.1259(18) Uiso 0.563(6) 1 d PD A 1
H19A H 1.1505 0.4051 0.9982 0.189 Uiso 0.563(6) 1 calc PR A 1
H19B H 1.0278 0.4684 1.0364 0.189 Uiso 0.563(6) 1 calc PR A 1
H19C H 1.0898 0.5048 0.9758 0.189 Uiso 0.563(6) 1 calc PR A 1
C20A C 0.822(2) 0.3519(13) 1.0191(6) 0.1259(18) Uiso 0.563(6) 1 d PD A 1
H20A H 0.7019 0.3378 1.0100 0.189 Uiso 0.563(6) 1 calc PR A 1
H20B H 0.8267 0.3891 1.0538 0.189 Uiso 0.563(6) 1 calc PR A 1
H20C H 0.8853 0.2938 1.0247 0.189 Uiso 0.563(6) 1 calc PR A 1
C16B C 0.646(3) 0.3622(15) 0.8848(8) 0.1259(18) Uiso 0.437(6) 1 d PD A 2
H16C H 0.6756 0.4062 0.8541 0.151 Uiso 0.437(6) 1 calc PR A 2
H16D H 0.5457 0.3259 0.8714 0.151 Uiso 0.437(6) 1 calc PR A 2
C17B C 0.586(2) 0.4199(12) 0.9352(7) 0.1259(18) Uiso 0.437(6) 1 d PD A 2
C18B C 0.440(3) 0.4862(15) 0.9179(9) 0.1259(18) Uiso 0.437(6) 1 d PD A 2
H18D H 0.4724 0.5190 0.8832 0.189 Uiso 0.437(6) 1 calc PR A 2
H18E H 0.4205 0.5314 0.9482 0.189 Uiso 0.437(6) 1 calc PR A 2
H18F H 0.3350 0.4505 0.9113 0.189 Uiso 0.437(6) 1 calc PR A 2
C19B C 0.707(3) 0.5047(14) 0.9269(9) 0.1259(18) Uiso 0.437(6) 1 d PD A 2
H19D H 0.8071 0.4982 0.9517 0.189 Uiso 0.437(6) 1 calc PR A 2
H19E H 0.6455 0.5620 0.9363 0.189 Uiso 0.437(6) 1 calc PR A 2
H19F H 0.7451 0.5072 0.8874 0.189 Uiso 0.437(6) 1 calc PR A 2
C20B C 0.668(3) 0.3961(16) 0.9916(8) 0.1259(18) Uiso 0.437(6) 1 d PD A 2
H20D H 0.6356 0.3329 1.0026 0.189 Uiso 0.437(6) 1 calc PR A 2
H20E H 0.6290 0.4401 1.0205 0.189 Uiso 0.437(6) 1 calc PR A 2
H20F H 0.7934 0.4000 0.9880 0.189 Uiso 0.437(6) 1 calc PR A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.077(3) . ?
Zn1 N2 2.100(3) . ?
Zn1 Cl1 2.2130(9) . ?
Zn1 Cl2 2.2184(9) . ?
N2 C15 1.482(7) . ?
N2 C13 1.493(5) . ?
N2 C14 1.497(7) . ?
N1 C7 1.488(4) . ?
N1 C6 1.497(5) . ?
N1 C8 1.506(4) . ?
C1 C4 1.533(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.541(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.540(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.548(7) . ?
C5 C6 1.498(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(5) . ?
C8 C13 1.542(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.537(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.488(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.537(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16B 1.535(15) . ?
C15 C16A 1.567(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16A C17A 1.507(13) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.489(14) . ?
C17A C19A 1.494(13) . ?
C17A C20A 1.518(14) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C16B C17B 1.527(14) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C20B 1.519(19) . ?
C17B C18B 1.537(14) . ?
C17B C19B 1.557(15) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?

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 N2 87.30(13) . . ?
N1 Zn1 Cl1 112.05(8) . . ?
N2 Zn1 Cl1 117.40(11) . . ?
N1 Zn1 Cl2 113.23(9) . . ?
N2 Zn1 Cl2 109.11(12) . . ?
Cl1 Zn1 Cl2 114.80(4) . . ?
C15 N2 C13 112.0(4) . . ?
C15 N2 C14 108.6(5) . . ?
C13 N2 C14 111.3(3) . . ?
C15 N2 Zn1 112.7(3) . . ?
C13 N2 Zn1 105.7(3) . . ?
C14 N2 Zn1 106.4(3) . . ?
C7 N1 C6 109.8(3) . . ?
C7 N1 C8 112.4(3) . . ?
C6 N1 C8 109.6(3) . . ?
C7 N1 Zn1 108.3(2) . . ?
C6 N1 Zn1 111.7(2) . . ?
C8 N1 Zn1 105.0(2) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 106.0(6) . . ?
C1 C4 C2 111.3(8) . . ?
C3 C4 C2 110.8(6) . . ?
C1 C4 C5 112.1(4) . . ?
C3 C4 C5 109.1(5) . . ?
C2 C4 C5 107.6(5) . . ?
C6 C5 C4 114.4(4) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 C5 113.1(3) . . ?
N1 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 114.2(3) . . ?
N1 C8 C13 110.8(3) . . ?
C9 C8 C13 110.2(3) . . ?
N1 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C13 C8 H8 107.1 . . ?
C8 C9 C10 111.8(4) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 110.9(4) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.0(4) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C13 112.3(5) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C12 114.2(4) . . ?
N2 C13 C8 111.0(3) . . ?
C12 C13 C8 110.2(4) . . ?
N2 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
C8 C13 H13 107.0 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16B 119.8(9) . . ?
N2 C15 C16A 110.5(7) . . ?
C16B C15 C16A 109.2(12) . . ?
N2 C15 H15A 109.6 . . ?
C16B C15 H15A 97.2 . . ?
C16A C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C16A C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N2 C15 H15C 107.4 . . ?
C16B C15 H15C 107.4 . . ?
H15A C15 H15C 115.7 . . ?
H15B C15 H15C 106.4 . . ?
N2 C15 H15D 107.4 . . ?
C16B C15 H15D 107.4 . . ?
C16A C15 H15D 100.8 . . ?
H15B C15 H15D 118.7 . . ?
H15C C15 H15D 106.9 . . ?
C17A C16A C15 116.7(12) . . ?
C17A C16A H16A 108.1 . . ?
C15 C16A H16A 108.1 . . ?
C17A C16A H16B 108.1 . . ?
C15 C16A H16B 108.1 . . ?
H16A C16A H16B 107.3 . . ?
C18A C17A C19A 104.8(13) . . ?
C18A C17A C16A 110.6(13) . . ?
C19A C17A C16A 112.5(12) . . ?
C18A C17A C20A 113.6(14) . . ?
C19A C17A C20A 103.1(12) . . ?
C16A C17A C20A 111.9(13) . . ?
C17B C16B C15 120.5(13) . . ?
C17B C16B H16C 107.2 . . ?
C15 C16B H16C 107.2 . . ?
C17B C16B H16D 107.2 . . ?
C15 C16B H16D 107.2 . . ?
H16C C16B H16D 106.8 . . ?
C20B C17B C16B 115.7(15) . . ?
C20B C17B C18B 133.3(16) . . ?
C16B C17B C18B 110.8(14) . . ?
C20B C17B C19B 91.7(14) . . ?
C16B C17B C19B 98.1(15) . . ?
C18B C17B C19B 85.8(13) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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
N1 Zn1 N2 C15 -132.8(5) . . . . ?
Cl1 Zn1 N2 C15 -19.3(5) . . . . ?
Cl2 Zn1 N2 C15 113.5(4) . . . . ?
N1 Zn1 N2 C13 -10.2(2) . . . . ?
Cl1 Zn1 N2 C13 103.3(2) . . . . ?
Cl2 Zn1 N2 C13 -123.9(2) . . . . ?
N1 Zn1 N2 C14 108.3(3) . . . . ?
Cl1 Zn1 N2 C14 -138.2(3) . . . . ?
Cl2 Zn1 N2 C14 -5.4(3) . . . . ?
N2 Zn1 N1 C7 104.4(3) . . . . ?
Cl1 Zn1 N1 C7 -14.2(3) . . . . ?
Cl2 Zn1 N1 C7 -146.0(2) . . . . ?
N2 Zn1 N1 C6 -134.6(2) . . . . ?
Cl1 Zn1 N1 C6 106.9(2) . . . . ?
Cl2 Zn1 N1 C6 -24.9(2) . . . . ?
N2 Zn1 N1 C8 -15.9(2) . . . . ?
Cl1 Zn1 N1 C8 -134.45(17) . . . . ?
Cl2 Zn1 N1 C8 93.76(19) . . . . ?
C1 C4 C5 C6 -53.9(7) . . . . ?
C3 C4 C5 C6 63.2(6) . . . . ?
C2 C4 C5 C6 -176.5(7) . . . . ?
C7 N1 C6 C5 58.6(4) . . . . ?
C8 N1 C6 C5 -177.4(3) . . . . ?
Zn1 N1 C6 C5 -61.5(4) . . . . ?
C4 C5 C6 N1 175.2(4) . . . . ?
C7 N1 C8 C9 46.9(5) . . . . ?
C6 N1 C8 C9 -75.5(4) . . . . ?
Zn1 N1 C8 C9 164.4(3) . . . . ?
C7 N1 C8 C13 -78.2(4) . . . . ?
C6 N1 C8 C13 159.3(3) . . . . ?
Zn1 N1 C8 C13 39.3(3) . . . . ?
N1 C8 C9 C10 179.8(4) . . . . ?
C13 C8 C9 C10 -54.7(5) . . . . ?
C8 C9 C10 C11 57.5(5) . . . . ?
C9 C10 C11 C12 -57.9(5) . . . . ?
C10 C11 C12 C13 58.4(5) . . . . ?
C15 N2 C13 C12 -77.1(5) . . . . ?
C14 N2 C13 C12 44.7(5) . . . . ?
Zn1 N2 C13 C12 159.8(3) . . . . ?
C15 N2 C13 C8 157.6(4) . . . . ?
C14 N2 C13 C8 -80.5(4) . . . . ?
Zn1 N2 C13 C8 34.6(3) . . . . ?
C11 C12 C13 N2 178.3(4) . . . . ?
C11 C12 C13 C8 -56.0(5) . . . . ?
N1 C8 C13 N2 -51.7(4) . . . . ?
C9 C8 C13 N2 -179.2(3) . . . . ?
N1 C8 C13 C12 -179.2(3) . . . . ?
C9 C8 C13 C12 53.4(4) . . . . ?
C13 N2 C15 C16B -50.4(12) . . . . ?
C14 N2 C15 C16B -173.8(12) . . . . ?
Zn1 N2 C15 C16B 68.7(12) . . . . ?
C13 N2 C15 C16A -178.7(8) . . . . ?
C14 N2 C15 C16A 58.0(9) . . . . ?
Zn1 N2 C15 C16A -59.6(10) . . . . ?
N2 C15 C16A C17A 174.7(11) . . . . ?
C16B C15 C16A C17A 40.9(18) . . . . ?
C15 C16A C17A C18A -63.6(18) . . . . ?
C15 C16A C17A C19A 179.6(13) . . . . ?
C15 C16A C17A C20A 64.1(18) . . . . ?
N2 C15 C16B C17B -176.2(13) . . . . ?
C16A C15 C16B C17B -47(2) . . . . ?
C15 C16B C17B C20B -8(3) . . . . ?
C15 C16B C17B C18B 176.9(17) . . . . ?
C15 C16B C17B C19B 88(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.72
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.119


