# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Zn3
_database_code_depnum_ccdc_archive 'CCDC 1508970'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cl2 N4 O12 Zn'
_chemical_formula_weight         748.83

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclini
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.4417(5)
_cell_length_b                   10.0970(8)
_cell_length_c                   19.1575(13)
_cell_angle_alpha                103.765(2)
_cell_angle_beta                 94.754(2)
_cell_angle_gamma                101.537(2)
_cell_volume                     1539.29(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12830
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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            12830
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5330
_reflns_number_gt                3586
_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, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1254P)²+0.7030P] 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         5330
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.54981(8) 0.38156(8) 0.24890(4) 0.0297(3) Uani 1 1 d . . .
Cl1 Cl 0.3177(2) 0.7799(2) 0.07788(9) 0.0456(5) Uani 1 1 d . . .
Cl2 Cl 0.2287(3) 0.7898(3) 0.47115(15) 0.0749(7) Uani 1 1 d . . .
O1 O 0.7345(6) 0.5777(5) 0.1650(3) 0.0566(14) Uani 1 1 d . . .
O2 O 0.4548(6) 0.1753(6) 0.2954(3) 0.0570(14) Uani 1 1 d . . .
O3 O 0.2410(5) 0.5141(5) 0.2392(2) 0.0426(11) Uani 1 1 d . . .
O4 O 0.7972(5) 0.3378(5) 0.2873(2) 0.0412(11) Uani 1 1 d . . .
O5 O 0.2670(7) 0.6815(7) 0.0094(3) 0.0716(17) Uani 1 1 d . . .
O6 O 0.3958(8) 0.7223(8) 0.1281(4) 0.089(2) Uani 1 1 d . . .
O7 O 0.4239(11) 0.8962(8) 0.0696(4) 0.113(3) Uani 1 1 d . . .
O8 O 0.1796(8) 0.8135(9) 0.1078(4) 0.093(2) Uani 1 1 d . . .
O9 O 0.3326(11) 0.8205(10) 0.4201(6) 0.131(4) Uani 1 1 d . . .
O10 O 0.1290(13) 0.6646(11) 0.4551(7) 0.164(5) Uani 1 1 d . . .
O11 O 0.3384(19) 0.7553(17) 0.5218(7) 0.207(6) Uani 1 1 d . . .
O12 O 0.1911(15) 0.8941(10) 0.5195(8) 0.195(7) Uani 1 1 d . . .
N1 N 0.6529(7) 0.5931(7) 0.2732(3) 0.0469(15) Uani 1 1 d . . .
N2 N 0.4857(7) 0.4459(7) 0.3518(3) 0.0479(15) Uani 1 1 d . . .
N3 N 0.3563(6) 0.3624(6) 0.1692(3) 0.0308(11) Uani 1 1 d . . .
N4 N 0.6124(6) 0.2466(5) 0.1629(3) 0.0303(11) Uani 1 1 d . . .
C1 C 0.6326(8) 0.6644(8) 0.3392(4) 0.0461(18) Uani 1 1 d . . .
C2 C 0.6917(9) 0.8064(8) 0.3684(4) 0.0474(17) Uani 1 1 d . . .
H2A H 0.6737 0.8528 0.4153 0.057 Uiso 1 1 calc R . .
C3 C 0.7808(11) 0.8782(10) 0.3240(5) 0.068(2) Uani 1 1 d . . .
H3A H 0.8271 0.9757 0.3418 0.081 Uiso 1 1 calc R . .
C4 C 0.8020(9) 0.8081(8) 0.2540(4) 0.0471(18) Uani 1 1 d . . .
H4A H 0.8613 0.8542 0.2232 0.056 Uiso 1 1 calc R . .
C5 C 0.7281(8) 0.6633(8) 0.2330(4) 0.0458(18) Uani 1 1 d . . .
C6 C 0.5308(8) 0.5753(8) 0.3799(4) 0.0420(16) Uani 1 1 d . . .
H6B H 0.5019 0.6164 0.4257 0.050 Uiso 1 1 calc R . .
C7 C 0.7772(12) 0.6435(11) 0.1086(5) 0.069(2) Uani 1 1 d . . .
H7B H 0.7771 0.5716 0.0640 0.103 Uiso 1 1 calc R . .
H7C H 0.8862 0.7055 0.1232 0.103 Uiso 1 1 calc R . .
H7D H 0.6976 0.6983 0.0999 0.103 Uiso 1 1 calc R . .
C8 C 0.3892(8) 0.3583(8) 0.3825(4) 0.0441(17) Uani 1 1 d . . .
C9 C 0.3731(8) 0.2088(9) 0.3517(4) 0.0477(18) Uani 1 1 d . . .
C10 C 0.2795(9) 0.1174(8) 0.3815(4) 0.0478(18) Uani 1 1 d . . .
H10A H 0.2738 0.0202 0.3633 0.057 Uiso 1 1 calc R . .
C11 C 0.1922(10) 0.1596(11) 0.4373(5) 0.067(2) Uani 1 1 d . . .
H11B H 0.1257 0.0923 0.4559 0.081 Uiso 1 1 calc R . .
C12 C 0.2021(10) 0.2969(11) 0.4648(5) 0.068(3) Uani 1 1 d . . .
H12A H 0.1406 0.3268 0.5025 0.081 Uiso 1 1 calc R . .
C13 C 0.3016(8) 0.3946(8) 0.4385(4) 0.0441(17) Uani 1 1 d . . .
H13A H 0.3098 0.4912 0.4601 0.053 Uiso 1 1 calc R . .
C14 C 0.4580(11) 0.0364(10) 0.2708(5) 0.069(2) Uani 1 1 d . . .
H14A H 0.4079 -0.0158 0.3035 0.104 Uiso 1 1 calc R . .
H14B H 0.5713 0.0277 0.2696 0.104 Uiso 1 1 calc R . .
H14C H 0.3970 -0.0016 0.2219 0.104 Uiso 1 1 calc R . .
C15 C 0.3675(7) 0.2771(7) 0.1058(3) 0.0337(14) Uani 1 1 d . . .
C16 C 0.2549(8) 0.2486(8) 0.0447(4) 0.0416(16) Uani 1 1 d . . .
H16A H 0.2639 0.1857 0.0004 0.050 Uiso 1 1 calc R . .
C17 C 0.1255(8) 0.3183(9) 0.0515(4) 0.0481(19) Uani 1 1 d . . .
H17A H 0.0450 0.3027 0.0109 0.058 Uiso 1 1 calc R . .
C18 C 0.1151(8) 0.4062(8) 0.1148(4) 0.0424(17) Uani 1 1 d . . .
H18A H 0.0270 0.4518 0.1194 0.051 Uiso 1 1 calc R . .
C19 C 0.2350(7) 0.4295(7) 0.1733(4) 0.0363(15) Uani 1 1 d . . .
C20 C 0.5108(7) 0.2143(7) 0.1043(3) 0.0322(14) Uani 1 1 d . . .
H20A H 0.5277 0.1518 0.0614 0.039 Uiso 1 1 calc R . .
C21 C 0.1247(9) 0.6032(9) 0.2489(5) 0.056(2) Uani 1 1 d . . .
H21A H 0.1417 0.6589 0.2995 0.083 Uiso 1 1 calc R . .
H21B H 0.0135 0.5449 0.2370 0.083 Uiso 1 1 calc R . .
H21C H 0.1407 0.6659 0.2169 0.083 Uiso 1 1 calc R . .
C22 C 0.7559(7) 0.1938(7) 0.1682(3) 0.0324(14) Uani 1 1 d . . .
C23 C 0.8514(7) 0.2431(7) 0.2365(4) 0.0357(15) Uani 1 1 d . . .
C24 C 0.9929(8) 0.1993(8) 0.2491(4) 0.0466(18) Uani 1 1 d . . .
H24A H 1.0590 0.2335 0.2950 0.056 Uiso 1 1 calc R . .
C25 C 1.0377(8) 0.1031(8) 0.1926(4) 0.0480(19) Uani 1 1 d . . .
H25A H 1.1343 0.0710 0.2007 0.058 Uiso 1 1 calc R . .
C26 C 0.9430(8) 0.0546(8) 0.1257(4) 0.0445(17) Uani 1 1 d . . .
H26A H 0.9750 -0.0101 0.0879 0.053 Uiso 1 1 calc R . .
C27 C 0.8026(7) 0.0994(7) 0.1132(4) 0.0385(15) Uani 1 1 d . . .
H27A H 0.7376 0.0657 0.0670 0.046 Uiso 1 1 calc R . .
C28 C 0.8750(10) 0.3737(11) 0.3614(4) 0.069(3) Uani 1 1 d . . .
H28A H 0.9785 0.3437 0.3627 0.103 Uiso 1 1 calc R . .
H28B H 0.8034 0.3265 0.3901 0.103 Uiso 1 1 calc R . .
H28C H 0.8962 0.4753 0.3817 0.103 Uiso 1 1 calc R . .


_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 N4 2.053(5) . ?
Zn1 N1 2.062(6) . ?
Zn1 N2 2.075(6) . ?
Zn1 N3 2.088(5) . ?
Zn1 O4 2.316(4) . ?
Zn1 O2 2.471(5) . ?
Cl1 O7 1.378(7) . ?
Cl1 O8 1.407(6) . ?
Cl1 O5 1.417(6) . ?
Cl1 O6 1.419(6) . ?
Cl2 O10 1.322(10) . ?
Cl2 O12 1.337(9) . ?
Cl2 O9 1.413(7) . ?
Cl2 O11 1.436(12) . ?
O1 C5 1.393(9) . ?
O1 C7 1.432(9) . ?
O2 C9 1.342(9) . ?
O2 C14 1.376(10) . ?
O3 C19 1.336(8) . ?
O3 C21 1.453(8) . ?
O4 C23 1.370(8) . ?
O4 C28 1.443(8) . ?
N1 C5 1.288(9) . ?
N1 C1 1.341(9) . ?
N2 C6 1.255(9) . ?
N2 C8 1.353(9) . ?
N3 C19 1.333(8) . ?
N3 C15 1.334(8) . ?
N4 C20 1.286(8) . ?
N4 C22 1.424(7) . ?
C1 C2 1.380(10) . ?
C1 C6 1.514(10) . ?
C2 C3 1.412(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.403(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.415(11) . ?
C4 H4A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C8 C13 1.373(10) . ?
C8 C9 1.457(11) . ?
C9 C10 1.355(10) . ?
C10 C11 1.380(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.344(13) . ?
C11 H11B 0.9500 . ?
C12 C13 1.382(11) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.380(9) . ?
C15 C20 1.473(8) . ?
C16 C17 1.411(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.342(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(9) . ?
C18 H18A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.384(9) . ?
C22 C23 1.401(9) . ?
C23 C24 1.377(9) . ?
C24 C25 1.403(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.378(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.373(9) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N4 Zn1 N1 120.0(2) . . ?
N4 Zn1 N2 156.3(2) . . ?
N1 Zn1 N2 79.8(2) . . ?
N4 Zn1 N3 79.72(19) . . ?
N1 Zn1 N3 101.3(2) . . ?
N2 Zn1 N3 110.7(2) . . ?
N4 Zn1 O4 72.55(17) . . ?
N1 Zn1 O4 90.7(2) . . ?
N2 Zn1 O4 95.98(19) . . ?
N3 Zn1 O4 152.17(19) . . ?
N4 Zn1 O2 86.93(19) . . ?
N1 Zn1 O2 147.2(2) . . ?
N2 Zn1 O2 70.3(2) . . ?
N3 Zn1 O2 101.81(19) . . ?
O4 Zn1 O2 79.41(17) . . ?
O7 Cl1 O8 112.1(6) . . ?
O7 Cl1 O5 109.2(4) . . ?
O8 Cl1 O5 109.3(4) . . ?
O7 Cl1 O6 109.4(5) . . ?
O8 Cl1 O6 105.5(4) . . ?
O5 Cl1 O6 111.4(4) . . ?
O10 Cl2 O12 118.3(7) . . ?
O10 Cl2 O9 117.8(7) . . ?
O12 Cl2 O9 119.8(6) . . ?
O10 Cl2 O11 93.1(9) . . ?
O12 Cl2 O11 95.7(10) . . ?
O9 Cl2 O11 101.1(7) . . ?
C5 O1 C7 118.0(6) . . ?
C9 O2 C14 116.6(6) . . ?
C9 O2 Zn1 110.5(4) . . ?
C14 O2 Zn1 132.5(5) . . ?
C19 O3 C21 117.8(5) . . ?
C23 O4 C28 118.0(5) . . ?
C23 O4 Zn1 114.3(4) . . ?
C28 O4 Zn1 126.0(4) . . ?
C5 N1 C1 117.5(7) . . ?
C5 N1 Zn1 128.6(6) . . ?
C1 N1 Zn1 113.9(5) . . ?
C6 N2 C8 122.8(7) . . ?
C6 N2 Zn1 114.1(5) . . ?
C8 N2 Zn1 122.8(5) . . ?
C19 N3 C15 118.8(5) . . ?
C19 N3 Zn1 128.5(5) . . ?
C15 N3 Zn1 112.5(4) . . ?
C20 N4 C22 123.4(5) . . ?
C20 N4 Zn1 114.2(4) . . ?
C22 N4 Zn1 122.5(4) . . ?
N1 C1 C2 124.9(7) . . ?
N1 C1 C6 113.7(7) . . ?
C2 C1 C6 121.3(7) . . ?
C1 C2 C3 115.7(8) . . ?
C1 C2 H2A 122.1 . . ?
C3 C2 H2A 122.1 . . ?
C4 C3 C2 121.2(8) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 114.7(7) . . ?
C3 C4 H4A 122.6 . . ?
C5 C4 H4A 122.6 . . ?
N1 C5 O1 111.6(7) . . ?
N1 C5 C4 125.8(8) . . ?
O1 C5 C4 122.6(6) . . ?
N2 C6 C1 118.3(7) . . ?
N2 C6 H6B 120.8 . . ?
C1 C6 H6B 120.8 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C7 H7D 109.5 . . ?
H7B C7 H7D 109.5 . . ?
H7C C7 H7D 109.5 . . ?
N2 C8 C13 127.1(7) . . ?
N2 C8 C9 116.6(6) . . ?
C13 C8 C9 116.3(7) . . ?
O2 C9 C10 126.0(8) . . ?
O2 C9 C8 115.4(6) . . ?
C10 C9 C8 118.6(7) . . ?
C9 C10 C11 122.7(8) . . ?
C9 C10 H10A 118.6 . . ?
C11 C10 H10A 118.6 . . ?
C12 C11 C10 119.4(9) . . ?
C12 C11 H11B 120.3 . . ?
C10 C11 H11B 120.3 . . ?
C11 C12 C13 120.1(9) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 122.8(8) . . ?
C8 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 123.3(6) . . ?
N3 C15 C20 115.6(5) . . ?
C16 C15 C20 121.1(6) . . ?
C15 C16 C17 116.3(7) . . ?
C15 C16 H16A 121.8 . . ?
C17 C16 H16A 121.8 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
N3 C19 O3 112.5(5) . . ?
N3 C19 C18 121.7(6) . . ?
O3 C19 C18 125.7(6) . . ?
N4 C20 C15 118.0(6) . . ?
N4 C20 H20A 121.0 . . ?
C15 C20 H20A 121.0 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.1(6) . . ?
C27 C22 N4 125.4(6) . . ?
C23 C22 N4 114.5(6) . . ?
O4 C23 C24 123.7(6) . . ?
O4 C23 C22 116.0(5) . . ?
C24 C23 C22 120.3(6) . . ?
C23 C24 C25 118.7(7) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 120.4(7) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C22 119.8(7) . . ?
C26 C27 H27A 120.1 . . ?
C22 C27 H27A 120.1 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.748
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_Zn5
_database_code_depnum_ccdc_archive 'CCDC 1508972'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cl2 N2 Zn'
_chemical_formula_weight         444.64

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   8.4734(5)
_cell_length_b                   9.7404(5)
_cell_length_c                   12.5350(6)
_cell_angle_alpha                82.088(4)
_cell_angle_beta                 72.926(5)
_cell_angle_gamma                78.764(5)
_cell_volume                     966.44(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4663
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8116
_exptl_absorpt_correction_T_max  0.8475
_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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            4663
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3398
_reflns_number_gt                2249
_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, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0239P)²+0.0000P] 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         3398
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_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 0.26495(6) 0.92711(5) 0.23863(4) 0.04723(18) Uani 1 1 d . . .
Cl1 Cl 0.02863(14) 0.88512(13) 0.35495(9) 0.0661(4) Uani 1 1 d . . .
Cl2 Cl 0.48861(14) 0.76268(11) 0.22912(9) 0.0616(3) Uani 1 1 d . . .
N1 N 0.3194(4) 1.1273(3) 0.2294(3) 0.0421(8) Uani 1 1 d . . .
N2 N 0.2535(4) 0.9965(4) 0.0751(3) 0.0438(8) Uani 1 1 d . . .
C1 C 0.3201(5) 1.1967(4) 0.1298(3) 0.0454(11) Uani 1 1 d . . .
C2 C 0.3579(5) 1.3334(5) 0.1020(4) 0.0595(13) Uani 1 1 d . . .
H2A H 0.3591 1.3789 0.0315 0.071 Uiso 1 1 calc R . .
C3 C 0.3926(5) 1.3979(5) 0.1795(4) 0.0624(13) Uani 1 1 d . . .
H3A H 0.4164 1.4890 0.1624 0.075 Uiso 1 1 calc R . .
C4 C 0.3933(5) 1.3293(4) 0.2847(4) 0.0491(11) Uani 1 1 d . . .
C5 C 0.3527(5) 1.1926(4) 0.3073(3) 0.0429(10) Uani 1 1 d . . .
C6 C 0.4306(5) 1.3896(5) 0.3667(4) 0.0622(13) Uani 1 1 d . . .
H6A H 0.4569 1.4799 0.3525 0.075 Uiso 1 1 calc R . .
C7 C 0.4287(6) 1.3173(5) 0.4672(4) 0.0687(14) Uani 1 1 d . . .
H7A H 0.4580 1.3573 0.5205 0.082 Uiso 1 1 calc R . .
C8 C 0.3837(6) 1.1845(5) 0.4920(4) 0.0678(14) Uani 1 1 d . . .
H8A H 0.3781 1.1385 0.5629 0.081 Uiso 1 1 calc R . .
C9 C 0.3479(5) 1.1208(5) 0.4139(3) 0.0546(12) Uani 1 1 d . . .
H9A H 0.3205 1.0309 0.4305 0.065 Uiso 1 1 calc R . .
C10 C 0.2834(5) 1.1212(5) 0.0495(3) 0.0500(11) Uani 1 1 d . . .
H10A H 0.2819 1.1649 -0.0211 0.060 Uiso 1 1 calc R . .
C11 C 0.2215(5) 0.9168(4) -0.0006(3) 0.0443(10) Uani 1 1 d . . .
C12 C 0.2454(5) 0.9556(4) -0.1146(3) 0.0497(11) Uani 1 1 d . . .
H12A H 0.2830 1.0398 -0.1451 0.060 Uiso 1 1 calc R . .
C13 C 0.2147(5) 0.8719(5) -0.1819(3) 0.0506(11) Uani 1 1 d . . .
H13A H 0.2307 0.9008 -0.2577 0.061 Uiso 1 1 calc R . .
C14 C 0.1600(4) 0.7441(4) -0.1409(3) 0.0438(10) Uani 1 1 d . . .
C15 C 0.1350(5) 0.7068(5) -0.0267(3) 0.0542(12) Uani 1 1 d . . .
H15A H 0.0960 0.6231 0.0040 0.065 Uiso 1 1 calc R . .
C16 C 0.1665(5) 0.7902(5) 0.0418(3) 0.0558(12) Uani 1 1 d . . .
H16A H 0.1508 0.7615 0.1176 0.067 Uiso 1 1 calc R . .
C17 C 0.1283(5) 0.6544(5) -0.2158(3) 0.0434(10) Uani 1 1 d . . .
C18 C 0.0819(5) 0.7111(5) -0.3129(3) 0.0530(11) Uani 1 1 d . . .
H18A H 0.0720 0.8075 -0.3318 0.064 Uiso 1 1 calc R . .
C19 C 0.0505(6) 0.6262(5) -0.3810(4) 0.0631(13) Uani 1 1 d . . .
H19A H 0.0201 0.6660 -0.4454 0.076 Uiso 1 1 calc R . .
C20 C 0.0633(6) 0.4853(5) -0.3554(4) 0.0645(13) Uani 1 1 d . . .
H20A H 0.0402 0.4289 -0.4012 0.077 Uiso 1 1 calc R . .
C21 C 0.1109(5) 0.4265(5) -0.2611(4) 0.0617(13) Uani 1 1 d . . .
H21A H 0.1211 0.3299 -0.2432 0.074 Uiso 1 1 calc R . .
C22 C 0.1434(5) 0.5108(5) -0.1933(4) 0.0536(12) Uani 1 1 d . . .
H22A H 0.1766 0.4696 -0.1302 0.064 Uiso 1 1 calc R . .


_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 2.070(3) . ?
Zn1 N2 2.093(3) . ?
Zn1 Cl1 2.1779(11) . ?
Zn1 Cl2 2.2154(12) . ?
N1 C1 1.335(4) . ?
N1 C5 1.356(5) . ?
N2 C10 1.268(5) . ?
N2 C11 1.419(5) . ?
C1 C2 1.404(5) . ?
C1 C10 1.458(5) . ?
C2 C3 1.354(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(5) . ?
C3 H3A 0.9300 . ?
C4 C6 1.389(6) . ?
C4 C5 1.411(5) . ?
C5 C9 1.414(5) . ?
C6 C7 1.353(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.388(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.361(6) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.384(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.358(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.391(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.391(5) . ?
C14 C17 1.478(5) . ?
C15 C16 1.371(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C22 1.377(5) . ?
C17 C18 1.397(5) . ?
C18 C19 1.377(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.356(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.375(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?

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 80.71(13) . . ?
N1 Zn1 Cl1 116.68(9) . . ?
N2 Zn1 Cl1 114.81(9) . . ?
N1 Zn1 Cl2 112.38(9) . . ?
N2 Zn1 Cl2 108.08(9) . . ?
Cl1 Zn1 Cl2 118.11(5) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Zn1 111.5(3) . . ?
C5 N1 Zn1 129.8(3) . . ?
C10 N2 C11 123.0(3) . . ?
C10 N2 Zn1 110.9(3) . . ?
C11 N2 Zn1 126.0(3) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 C10 116.2(4) . . ?
C2 C1 C10 121.4(4) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C6 C4 C3 123.2(4) . . ?
C6 C4 C5 119.5(4) . . ?
C3 C4 C5 117.3(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C9 118.9(4) . . ?
C4 C5 C9 119.1(4) . . ?
C7 C6 C4 120.2(4) . . ?
C7 C6 H6A 119.9 . . ?
C4 C6 H6A 119.9 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C5 119.4(4) . . ?
C8 C9 H9A 120.3 . . ?
C5 C9 H9A 120.3 . . ?
N2 C10 C1 120.6(4) . . ?
N2 C10 H10A 119.7 . . ?
C1 C10 H10A 119.7 . . ?
C16 C11 C12 118.1(4) . . ?
C16 C11 N2 117.5(4) . . ?
C12 C11 N2 124.5(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C17 122.2(4) . . ?
C13 C14 C17 121.0(4) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C22 C17 C18 116.8(4) . . ?
C22 C17 C14 121.5(4) . . ?
C18 C17 C14 121.7(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C17 122.1(4) . . ?
C21 C22 H22A 119.0 . . ?
C17 C22 H22A 119.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_Zn2
_database_code_depnum_ccdc_archive 'CCDC 1508969'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H12 Cl2 N2 Zn'
_chemical_formula_weight         332.52

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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.952(7)
_cell_length_b                   9.847(8)
_cell_length_c                   14.876(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.535(19)
_cell_angle_gamma                90.00
_cell_volume                     1388.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3160
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_T_max  0.7614
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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 Smart APEX 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            13194
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3160
_reflns_number_gt                1868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0732P)²+2.1634P] 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         3160
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.004

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
C5 C -0.1480(6) 0.4000(8) 0.2792(5) 0.0561(17) Uani 1 1 d . . .
H5A H -0.0965 0.4826 0.3076 0.067 Uiso 1 1 calc R . .
C4 C -0.2900(7) 0.4048(9) 0.1912(6) 0.066(2) Uani 1 1 d . . .
H4A H -0.3349 0.4901 0.1606 0.080 Uiso 1 1 calc R . .
C3 C -0.3663(7) 0.2885(9) 0.1478(7) 0.069(2) Uani 1 1 d . . .
H3A H -0.4640 0.2907 0.0859 0.083 Uiso 1 1 calc R . .
C2 C -0.2965(7) 0.1654(8) 0.1972(6) 0.0629(19) Uani 1 1 d . . .
H2A H -0.3469 0.0820 0.1706 0.076 Uiso 1 1 calc R . .
C1 C -0.1539(6) 0.1663(7) 0.2849(5) 0.0468(15) Uani 1 1 d . . .
C6 C -0.0734(6) 0.0425(7) 0.3380(5) 0.0485(15) Uani 1 1 d . . .
H6A H -0.1198 -0.0430 0.3169 0.058 Uiso 1 1 calc R . .
C7 C 0.1505(6) -0.0663(6) 0.4673(5) 0.0418(13) Uani 1 1 d . . .
C8 C 0.1032(6) -0.1997(7) 0.4315(5) 0.0503(15) Uani 1 1 d . . .
H8A H 0.0071 -0.2169 0.3702 0.060 Uiso 1 1 calc R . .
C9 C 0.1962(7) -0.3047(8) 0.4855(6) 0.0590(17) Uani 1 1 d . . .
H9A H 0.1632 -0.3952 0.4621 0.071 Uiso 1 1 calc R . .
C10 C 0.3407(7) -0.2824(7) 0.5755(6) 0.0499(15) Uani 1 1 d . . .
C11 C 0.3842(7) -0.1506(7) 0.6081(6) 0.0580(17) Uani 1 1 d . . .
H11A H 0.4806 -0.1327 0.6682 0.070 Uiso 1 1 calc R . .
C12 C 0.2908(7) -0.0435(7) 0.5553(5) 0.0570(17) Uani 1 1 d . . .
H12A H 0.3236 0.0468 0.5798 0.068 Uiso 1 1 calc R . .
C13 C 0.4419(7) -0.4004(8) 0.6309(7) 0.070(2) Uani 1 1 d . . .
H13A H 0.5368 -0.3666 0.6909 0.104 Uiso 1 1 calc R . .
H13B H 0.4433 -0.4489 0.5740 0.104 Uiso 1 1 calc R . .
H13C H 0.4113 -0.4624 0.6636 0.104 Uiso 1 1 calc R . .
Cl1 Cl 0.25634(18) 0.2938(2) 0.38651(15) 0.0688(6) Uani 1 1 d . . .
Cl2 Cl 0.22044(18) 0.3105(2) 0.62135(14) 0.0658(5) Uani 1 1 d . . .
N1 N -0.0802(5) 0.2833(5) 0.3258(4) 0.0441(12) Uani 1 1 d . . .
N2 N 0.0620(5) 0.0495(5) 0.4144(4) 0.0433(11) Uani 1 1 d . . .
Zn1 Zn 0.13205(6) 0.25103(7) 0.44755(5) 0.0408(2) 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
C5 N1 1.331(8) . ?
C5 C4 1.374(9) . ?
C5 H5A 0.9500 . ?
C4 C3 1.358(11) . ?
C4 H4A 0.9500 . ?
C3 C2 1.400(11) . ?
C3 H3A 0.9500 . ?
C2 C1 1.377(9) . ?
C2 H2A 0.9500 . ?
C1 N1 1.350(9) . ?
C1 C6 1.453(9) . ?
C6 N2 1.294(7) . ?
C6 H6A 0.9500 . ?
C7 C12 1.379(8) . ?
C7 C8 1.401(9) . ?
C7 N2 1.423(8) . ?
C8 C9 1.365(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.417(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(10) . ?
C10 C13 1.509(9) . ?
C11 C12 1.381(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl1 Zn1 2.203(2) . ?
Cl2 Zn1 2.194(2) . ?
N1 Zn1 2.054(5) . ?
N2 Zn1 2.092(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
N1 C5 C4 122.2(7) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C3 C4 C5 120.4(7) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C3 C2 117.9(7) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C1 C2 C3 119.3(7) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 C6 115.9(5) . . ?
C2 C1 C6 122.5(6) . . ?
N2 C6 C1 119.5(6) . . ?
N2 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
C12 C7 C8 119.3(6) . . ?
C12 C7 N2 117.3(5) . . ?
C8 C7 N2 123.3(5) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 121.7(7) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C11 C10 C9 117.5(6) . . ?
C11 C10 C13 122.0(6) . . ?
C9 C10 C13 120.4(6) . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C7 C12 C11 120.6(6) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 N1 C1 118.6(5) . . ?
C5 N1 Zn1 128.7(5) . . ?
C1 N1 Zn1 112.5(4) . . ?
C6 N2 C7 123.6(5) . . ?
C6 N2 Zn1 111.4(4) . . ?
C7 N2 Zn1 125.0(4) . . ?
N1 Zn1 N2 80.6(2) . . ?
N1 Zn1 Cl2 116.57(15) . . ?
N2 Zn1 Cl2 111.54(14) . . ?
N1 Zn1 Cl1 112.80(16) . . ?
N2 Zn1 Cl1 110.94(15) . . ?
Cl2 Zn1 Cl1 118.25(8) . . ?

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 C5 C4 C3 -0.6(11) . . . . ?
C5 C4 C3 C2 1.5(12) . . . . ?
C4 C3 C2 C1 -1.7(11) . . . . ?
C3 C2 C1 N1 1.1(10) . . . . ?
C3 C2 C1 C6 -178.0(6) . . . . ?
N1 C1 C6 N2 -4.2(9) . . . . ?
C2 C1 C6 N2 175.0(6) . . . . ?
C12 C7 C8 C9 1.0(10) . . . . ?
N2 C7 C8 C9 178.5(6) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C8 C9 C10 C13 -177.9(7) . . . . ?
C9 C10 C11 C12 0.1(10) . . . . ?
C13 C10 C11 C12 178.9(7) . . . . ?
C8 C7 C12 C11 0.0(10) . . . . ?
N2 C7 C12 C11 -177.7(6) . . . . ?
C10 C11 C12 C7 -0.5(11) . . . . ?
C4 C5 N1 C1 0.0(10) . . . . ?
C4 C5 N1 Zn1 174.4(5) . . . . ?
C2 C1 N1 C5 -0.3(9) . . . . ?
C6 C1 N1 C5 178.9(6) . . . . ?
C2 C1 N1 Zn1 -175.6(5) . . . . ?
C6 C1 N1 Zn1 3.6(6) . . . . ?
C1 C6 N2 C7 -177.0(5) . . . . ?
C1 C6 N2 Zn1 2.4(7) . . . . ?
C12 C7 N2 C6 -173.6(6) . . . . ?
C8 C7 N2 C6 8.9(9) . . . . ?
C12 C7 N2 Zn1 7.2(8) . . . . ?
C8 C7 N2 Zn1 -170.4(5) . . . . ?
C5 N1 Zn1 N2 -176.6(6) . . . . ?
C1 N1 Zn1 N2 -1.9(4) . . . . ?
C5 N1 Zn1 Cl2 73.9(6) . . . . ?
C1 N1 Zn1 Cl2 -111.4(4) . . . . ?
C5 N1 Zn1 Cl1 -67.7(6) . . . . ?
C1 N1 Zn1 Cl1 107.0(4) . . . . ?
C6 N2 Zn1 N1 -0.3(4) . . . . ?
C7 N2 Zn1 N1 179.1(5) . . . . ?
C6 N2 Zn1 Cl2 114.7(4) . . . . ?
C7 N2 Zn1 Cl2 -66.0(5) . . . . ?
C6 N2 Zn1 Cl1 -111.2(4) . . . . ?
C7 N2 Zn1 Cl1 68.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_Zn4
_database_code_depnum_ccdc_archive 'CCDC 1508971'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Cl4 N4 O2 Zn2'
_chemical_formula_weight         647.02

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 21/c   '
_symmetry_space_group_name_Hall  -p_2ybc

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

_cell_length_a                   15.062(2)
_cell_length_b                   12.7531(19)
_cell_length_c                   15.887(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.539(11)
_cell_angle_gamma                90.00
_cell_volume                     2680.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    4857
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_T_max  0.7846
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(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 Smart APEX 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            17777
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.36
_reflns_number_total             4857
_reflns_number_gt                2227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²+0.0000P] 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         4857
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_restrained_S_all      0.795
_refine_ls_shift/su_max          0.008
_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
Zn1 Zn 0.19459(6) 0.56020(7) 0.00195(6) 0.0467(3) Uani 1 1 d . . .
Zn2 Zn 0.27139(6) 0.44011(7) 0.55023(6) 0.0454(3) Uani 1 1 d . . .
Cl1 Cl 0.35829(15) 0.57691(16) 0.04911(16) 0.0628(6) Uani 1 1 d . . .
Cl2 Cl 0.10967(16) 0.69458(17) 0.01317(17) 0.0681(6) Uani 1 1 d . . .
Cl3 Cl 0.35533(18) 0.30771(18) 0.53593(19) 0.0814(8) Uani 1 1 d . . .
Cl4 Cl 0.10757(15) 0.42109(17) 0.49559(17) 0.0667(6) Uani 1 1 d . . .
O1 O 0.1430(5) 0.6209(4) -0.2102(4) 0.0659(16) Uani 1 1 d . . .
O2 O 0.3385(4) 0.3771(4) 0.7647(4) 0.0621(15) Uani 1 1 d . . .
N1 N 0.1309(5) 0.4848(5) -0.1290(4) 0.0481(16) Uani 1 1 d . . .
N2 N 0.3421(4) 0.5147(5) 0.6822(4) 0.0429(15) Uani 1 1 d . . .
N3 N 0.1577(5) 0.4178(5) 0.0408(5) 0.0574(18) Uani 1 1 d . . .
N4 N 0.2884(5) 0.5889(5) 0.5078(5) 0.0525(17) Uani 1 1 d . . .
C1 C 0.1107(6) 0.3827(6) -0.1213(6) 0.052(2) Uani 1 1 d . . .
C2 C 0.0770(7) 0.3159(7) -0.1979(7) 0.071(3) Uani 1 1 d . . .
H2A H 0.0629 0.2462 -0.1917 0.085 Uiso 1 1 calc R . .
C3 C 0.0643(6) 0.3537(8) -0.2849(7) 0.070(3) Uani 1 1 d . . .
H3A H 0.0417 0.3092 -0.3375 0.084 Uiso 1 1 calc R . .
C4 C 0.0849(6) 0.4555(7) -0.2928(6) 0.062(2) Uani 1 1 d . . .
H4A H 0.0760 0.4823 -0.3508 0.075 Uiso 1 1 calc R . .
C5 C 0.1195(6) 0.5186(7) -0.2124(6) 0.053(2) Uani 1 1 d . . .
C6 C 0.1253(6) 0.3523(6) -0.0269(6) 0.059(2) Uani 1 1 d . . .
H6A H 0.1105 0.2842 -0.0166 0.070 Uiso 1 1 calc R . .
C7 C 0.1394(7) 0.6675(7) -0.2942(6) 0.069(2) Uani 1 1 d . . .
H7A H 0.1579 0.7401 -0.2820 0.103 Uiso 1 1 calc R . .
H7B H 0.0722 0.6616 -0.3469 0.103 Uiso 1 1 calc R . .
H7C H 0.1859 0.6318 -0.3097 0.103 Uiso 1 1 calc R . .
C8 C 0.3634(6) 0.6165(6) 0.6740(6) 0.0477(19) Uani 1 1 d . . .
C9 C 0.4094(6) 0.6815(7) 0.7523(7) 0.067(2) Uani 1 1 d . . .
H9A H 0.4266 0.7500 0.7460 0.080 Uiso 1 1 calc R . .
C10 C 0.4293(7) 0.6424(7) 0.8401(7) 0.073(3) Uani 1 1 d . . .
H10A H 0.4587 0.6854 0.8938 0.088 Uiso 1 1 calc R . .
C11 C 0.4065(6) 0.5411(7) 0.8494(6) 0.065(3) Uani 1 1 d . . .
H11A H 0.4194 0.5142 0.9086 0.078 Uiso 1 1 calc R . .
C12 C 0.3631(5) 0.4789(6) 0.7667(6) 0.0462(19) Uani 1 1 d . . .
C13 C 0.3309(6) 0.6519(6) 0.5767(7) 0.059(2) Uani 1 1 d . . .
H13A H 0.3416 0.7212 0.5654 0.071 Uiso 1 1 calc R . .
C14 C 0.3587(7) 0.3280(8) 0.8535(6) 0.084(3) Uani 1 1 d . . .
H14A H 0.3371 0.2561 0.8418 0.125 Uiso 1 1 calc R . .
H14B H 0.3226 0.3641 0.8808 0.125 Uiso 1 1 calc R . .
H14C H 0.4299 0.3308 0.8972 0.125 Uiso 1 1 calc R . .
C15 C 0.2390(6) 0.4479(6) 0.2157(6) 0.053(2) Uani 1 1 d . . .
C16 C 0.2110(6) 0.5073(6) 0.2720(6) 0.057(2) Uani 1 1 d . . .
H16A H 0.1432 0.5093 0.2565 0.069 Uiso 1 1 calc R . .
C17 C 0.2794(6) 0.5635(6) 0.3498(6) 0.054(2) Uani 1 1 d . . .
C18 C 0.3780(7) 0.5612(7) 0.3718(6) 0.068(2) Uani 1 1 d . . .
H18A H 0.4253 0.5983 0.4247 0.082 Uiso 1 1 calc R . .
C19 C 0.4093(7) 0.5046(9) 0.3167(7) 0.082(3) Uani 1 1 d . . .
H19A H 0.4770 0.5050 0.3317 0.099 Uiso 1 1 calc R . .
C20 C 0.3406(7) 0.4477(7) 0.2399(7) 0.072(3) Uani 1 1 d . . .
H20A H 0.3622 0.4086 0.2037 0.087 Uiso 1 1 calc R . .
C21 C 0.1643(8) 0.3865(8) 0.1325(7) 0.081(3) Uani 1 1 d . . .
H21A H 0.1824 0.3128 0.1434 0.097 Uiso 1 1 calc R . .
H21B H 0.0982 0.3944 0.1282 0.097 Uiso 1 1 calc R . .
C22 C 0.2458(7) 0.6289(7) 0.4089(6) 0.069(3) Uani 1 1 d . . .
H22A H 0.2672 0.7009 0.4104 0.082 Uiso 1 1 calc R . .
H22B H 0.1726 0.6281 0.3791 0.082 Uiso 1 1 calc R . .


_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 2.065(6) . ?
Zn1 N3 2.078(6) . ?
Zn1 Cl2 2.196(2) . ?
Zn1 Cl1 2.218(2) . ?
Zn2 N2 2.073(6) . ?
Zn2 N4 2.071(6) . ?
Zn2 Cl3 2.185(2) . ?
Zn2 Cl4 2.203(2) . ?
O1 C5 1.347(9) . ?
O1 C7 1.438(8) . ?
O2 C12 1.347(9) . ?
O2 C14 1.437(9) . ?
N1 C5 1.325(9) . ?
N1 C1 1.356(9) . ?
N2 C12 1.307(9) . ?
N2 C8 1.359(9) . ?
N3 C6 1.262(9) . ?
N3 C21 1.467(10) . ?
N4 C13 1.259(10) . ?
N4 C22 1.474(9) . ?
C1 C2 1.369(10) . ?
C1 C6 1.460(10) . ?
C2 C3 1.387(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.355(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(10) . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.375(11) . ?
C8 C13 1.453(11) . ?
C9 C10 1.372(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.362(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.400(10) . ?
C11 H11A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.383(10) . ?
C15 C20 1.389(11) . ?
C15 C21 1.485(11) . ?
C16 C17 1.374(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.354(11) . ?
C17 C22 1.511(10) . ?
C18 C19 1.380(12) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(13) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 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
N1 Zn1 N3 80.3(3) . . ?
N1 Zn1 Cl2 115.90(19) . . ?
N3 Zn1 Cl2 114.15(19) . . ?
N1 Zn1 Cl1 106.95(17) . . ?
N3 Zn1 Cl1 113.3(2) . . ?
Cl2 Zn1 Cl1 119.61(9) . . ?
N2 Zn2 N4 79.9(3) . . ?
N2 Zn2 Cl3 114.59(18) . . ?
N4 Zn2 Cl3 120.42(18) . . ?
N2 Zn2 Cl4 112.73(16) . . ?
N4 Zn2 Cl4 105.21(19) . . ?
Cl3 Zn2 Cl4 117.94(9) . . ?
C5 O1 C7 118.9(7) . . ?
C12 O2 C14 118.1(7) . . ?
C5 N1 C1 118.4(7) . . ?
C5 N1 Zn1 129.2(6) . . ?
C1 N1 Zn1 111.9(5) . . ?
C12 N2 C8 118.6(7) . . ?
C12 N2 Zn2 129.4(5) . . ?
C8 N2 Zn2 111.9(5) . . ?
C6 N3 C21 118.8(7) . . ?
C6 N3 Zn1 112.0(6) . . ?
C21 N3 Zn1 129.2(6) . . ?
C13 N4 C22 119.2(7) . . ?
C13 N4 Zn2 113.1(6) . . ?
C22 N4 Zn2 127.2(6) . . ?
N1 C1 C2 121.4(8) . . ?
N1 C1 C6 114.7(7) . . ?
C2 C1 C6 123.9(8) . . ?
C1 C2 C3 119.1(9) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 118.3(8) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 O1 112.5(7) . . ?
N1 C5 C4 123.1(8) . . ?
O1 C5 C4 124.4(8) . . ?
N3 C6 C1 120.5(7) . . ?
N3 C6 H6A 119.8 . . ?
C1 C6 H6A 119.8 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 122.0(8) . . ?
N2 C8 C13 115.1(7) . . ?
C9 C8 C13 122.9(8) . . ?
C8 C9 C10 118.1(8) . . ?
C8 C9 H9A 121.0 . . ?
C10 C9 H9A 121.0 . . ?
C11 C10 C9 120.8(9) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 117.6(8) . . ?
C10 C11 H11A 121.2 . . ?
C12 C11 H11A 121.2 . . ?
N2 C12 O2 112.5(7) . . ?
N2 C12 C11 122.9(8) . . ?
O2 C12 C11 124.6(8) . . ?
N4 C13 C8 120.0(8) . . ?
N4 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.3(8) . . ?
C16 C15 C21 122.0(8) . . ?
C20 C15 C21 120.7(8) . . ?
C17 C16 C15 122.6(8) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 C17 C18 118.6(7) . . ?
C16 C17 C22 121.1(8) . . ?
C18 C17 C22 120.2(8) . . ?
C17 C18 C19 120.8(9) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 120.0(8) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C15 120.6(8) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
N3 C21 C15 113.8(7) . . ?
N3 C21 H21A 108.8 . . ?
C15 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C15 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N4 C22 C17 111.5(6) . . ?
N4 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_Zn1
_database_code_depnum_ccdc_archive 'CCDC 1508968'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Cl4 N6 O4 Zn2'
_chemical_formula_weight         726.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   9.4010(19)
_cell_length_b                   7.4090(15)
_cell_length_c                   20.197(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.51(3)
_cell_angle_gamma                90.00
_cell_volume                     1391.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13145
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_T_max  0.8136
_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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            13145
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.45
_reflns_number_total             3176
_reflns_number_gt                2665
_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, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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+0.3209P] 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         3176
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.10935(3) 0.63644(3) 0.449019(11) 0.03383(9) Uani 1 1 d . . .
Cl1 Cl 0.28854(6) 0.49091(7) 0.41091(3) 0.04309(14) Uani 1 1 d . . .
Cl2 Cl 0.08872(6) 0.60901(7) 0.56223(2) 0.04239(14) Uani 1 1 d . . .
O1 O 0.5454(2) 1.2714(3) 0.72052(10) 0.0703(6) Uani 1 1 d . . .
O2 O 0.6955(2) 1.0609(3) 0.70432(10) 0.0685(5) Uani 1 1 d . . .
N1 N -0.00950(17) 0.7789(2) 0.36974(8) 0.0332(4) Uani 1 1 d . . .
N2 N 0.19360(18) 0.9114(2) 0.46571(8) 0.0312(3) Uani 1 1 d . . .
N3 N 0.5822(2) 1.1437(3) 0.68909(10) 0.0498(5) Uani 1 1 d . . .
C1 C 0.0250(2) 0.9558(3) 0.36743(9) 0.0330(4) Uani 1 1 d . . .
C2 C -0.0415(3) 1.0709(3) 0.31860(11) 0.0431(5) Uani 1 1 d . . .
H2A H -0.0163 1.1923 0.3187 0.052 Uiso 1 1 calc R . .
C3 C -0.1462(3) 1.0028(4) 0.26962(11) 0.0498(6) Uani 1 1 d . . .
H3A H -0.1927 1.0775 0.2362 0.060 Uiso 1 1 calc R . .
C4 C -0.1799(3) 0.8233(4) 0.27123(11) 0.0499(6) Uani 1 1 d . . .
H4A H -0.2492 0.7741 0.2386 0.060 Uiso 1 1 calc R . .
C5 C -0.1100(2) 0.7154(3) 0.32188(11) 0.0426(5) Uani 1 1 d . . .
H5A H -0.1341 0.5937 0.3225 0.051 Uiso 1 1 calc R . .
C6 C 0.1371(2) 1.0210(3) 0.42039(10) 0.0351(4) Uani 1 1 d . . .
H6A H 0.1668 1.1408 0.4210 0.042 Uiso 1 1 calc R . .
C7 C 0.2952(2) 0.9761(3) 0.52040(9) 0.0315(4) Uani 1 1 d . . .
C8 C 0.3972(2) 0.8550(3) 0.55139(10) 0.0377(4) Uani 1 1 d . . .
H8A H 0.4008 0.7376 0.5355 0.045 Uiso 1 1 calc R . .
C9 C 0.4935(2) 0.9115(3) 0.60627(11) 0.0406(5) Uani 1 1 d . . .
H9A H 0.5629 0.8329 0.6274 0.049 Uiso 1 1 calc R . .
C10 C 0.4848(2) 1.0855(3) 0.62886(10) 0.0383(5) Uani 1 1 d . . .
C11 C 0.3858(2) 1.2077(3) 0.59842(11) 0.0423(5) Uani 1 1 d . . .
H11A H 0.3833 1.3252 0.6143 0.051 Uiso 1 1 calc R . .
C12 C 0.2904(2) 1.1519(3) 0.54379(11) 0.0380(5) Uani 1 1 d . . .
H12A H 0.2225 1.2323 0.5225 0.046 Uiso 1 1 calc R . .


_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 2.0969(17) . ?
Zn1 N2 2.1935(17) . ?
Zn1 Cl1 2.2308(7) . ?
Zn1 Cl2 2.3320(7) . ?
Zn1 Cl2 2.5885(7) 3_566 ?
Cl2 Zn1 2.5885(7) 3_566 ?
O1 N3 1.217(3) . ?
O2 N3 1.228(3) . ?
N1 C5 1.334(3) . ?
N1 C1 1.352(3) . ?
N2 C6 1.279(2) . ?
N2 C7 1.432(2) . ?
N3 C10 1.475(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.468(3) . ?
C2 C3 1.383(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.388(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.388(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.376(3) . ?
C11 C12 1.378(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?

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 77.84(6) . . ?
N1 Zn1 Cl1 108.91(5) . . ?
N2 Zn1 Cl1 103.18(5) . . ?
N1 Zn1 Cl2 132.87(5) . . ?
N2 Zn1 Cl2 90.62(4) . . ?
Cl1 Zn1 Cl2 118.22(3) . . ?
N1 Zn1 Cl2 89.52(5) . 3_566 ?
N2 Zn1 Cl2 154.77(5) . 3_566 ?
Cl1 Zn1 Cl2 101.55(3) . 3_566 ?
Cl2 Zn1 Cl2 82.05(3) . 3_566 ?
Zn1 Cl2 Zn1 97.95(3) . 3_566 ?
C5 N1 C1 117.70(17) . . ?
C5 N1 Zn1 128.03(15) . . ?
C1 N1 Zn1 114.26(12) . . ?
C6 N2 C7 119.91(17) . . ?
C6 N2 Zn1 112.17(14) . . ?
C7 N2 Zn1 127.88(12) . . ?
O1 N3 O2 124.1(2) . . ?
O1 N3 C10 117.9(2) . . ?
O2 N3 C10 118.0(2) . . ?
N1 C1 C2 122.51(19) . . ?
N1 C1 C6 116.34(17) . . ?
C2 C1 C6 121.1(2) . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C1 119.34(19) . . ?
N2 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
C12 C7 C8 120.41(19) . . ?
C12 C7 N2 121.67(17) . . ?
C8 C7 N2 117.88(18) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C8 118.96(19) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 122.6(2) . . ?
C9 C10 N3 119.2(2) . . ?
C11 C10 N3 118.2(2) . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C11 C12 C7 120.24(19) . . ?
C11 C12 H12A 119.9 . . ?
C7 C12 H12A 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.060
