# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_fa002
_database_code_depnum_ccdc_archive 'CCDC 1042564'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2013-04-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.03.22 svn.r2654, GUI svn.r4446)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H22 I2 N6 O4 Zn, 2(C H4 O)'
_chemical_formula_sum            'C28 H30 I2 N6 O6 Zn'
_chemical_formula_weight         865.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H15 I1 N3 O3 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   7.81700(19)
_cell_length_b                   13.0929(4)
_cell_length_c                   30.6293(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3134.82(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8540
_cell_measurement_theta_min      5.7750
_exptl_absorpt_coefficient_mu    16.982
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.1177
_exptl_crystal_size_mid          0.0606
_exptl_crystal_size_min          0.0551
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10924
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         5.78
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00   11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798   95.0000  -54.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -115.0000  158.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  101.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   95.0000  -54.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -31.0000  144.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798   38.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798 -125.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega -125.00  -91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   47.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   74.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -95.0000   15.0000 69

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   59.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000    0.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0554806000
_diffrn_orient_matrix_UB_12      0.0356183000
_diffrn_orient_matrix_UB_13      -0.0458028000
_diffrn_orient_matrix_UB_21      0.0553031000
_diffrn_orient_matrix_UB_22      0.1036576000
_diffrn_orient_matrix_UB_23      0.0191348000
_diffrn_orient_matrix_UB_31      0.1808197000
_diffrn_orient_matrix_UB_32      -0.0427330000
_diffrn_orient_matrix_UB_33      0.0081982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2334
_reflns_number_total             2959
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1007
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H2A-N2
 0.88 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2B), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.0600(6) 0.0917(3) 0.30183(15) 0.0199(10) Uani 1 1 d . . .
H1 H -0.0547 0.0787 0.2932 0.024 Uiso 1 1 calc R . .
C2 C 0.1429(6) 0.0209(3) 0.32836(16) 0.0202(10) Uani 1 1 d . . .
H2 H 0.0864 -0.0402 0.3369 0.024 Uiso 1 1 calc R . .
C3 C 0.3082(6) 0.0403(4) 0.34216(15) 0.0190(9) Uani 1 1 d . . .
C4 C 0.3891(6) 0.1284(3) 0.32690(16) 0.0198(9) Uani 1 1 d . . .
H4 H 0.5040 0.1430 0.3349 0.024 Uiso 1 1 calc R . .
C5 C 0.2993(6) 0.1943(4) 0.29986(16) 0.0192(9) Uani 1 1 d . . .
H5 H 0.3551 0.2537 0.2892 0.023 Uiso 1 1 calc R . .
C6 C 0.3855(6) -0.0348(3) 0.37315(15) 0.0183(9) Uani 1 1 d . . .
C7 C 0.6544(6) -0.0134(4) 0.46299(15) 0.0203(10) Uani 1 1 d . . .
H7 H 0.6669 0.0586 0.4610 0.024 Uiso 1 1 calc R . .
C8 C 0.7347(6) -0.0669(3) 0.49944(15) 0.0172(9) Uani 1 1 d . . .
C9 C 0.7191(6) -0.1724(4) 0.50593(16) 0.0207(10) Uani 1 1 d . . .
H9 H 0.6500 -0.2118 0.4867 0.025 Uiso 1 1 calc R . .
C10 C 0.8037(6) -0.2198(4) 0.54009(16) 0.0204(10) Uani 1 1 d . . .
H10 H 0.7915 -0.2913 0.5443 0.024 Uiso 1 1 calc R . .
C11 C 0.9066(6) -0.1631(3) 0.56834(16) 0.0185(9) Uani 1 1 d . . .
C12 C 0.9232(6) -0.0582(3) 0.56216(15) 0.0184(9) Uani 1 1 d . . .
H12 H 0.9936 -0.0191 0.5812 0.022 Uiso 1 1 calc R . .
C13 C 0.8370(6) -0.0111(3) 0.52832(16) 0.0195(9) Uani 1 1 d . . .
H13 H 0.8475 0.0606 0.5246 0.023 Uiso 1 1 calc R . .
C14 C 0.5707(7) 0.2971(4) 0.40515(17) 0.0249(10) Uani 1 1 d . . .
H14A H 0.6388 0.3460 0.3882 0.037 Uiso 1 1 calc R . .
H14B H 0.5614 0.3209 0.4354 0.037 Uiso 1 1 calc R . .
H14C H 0.4562 0.2915 0.3924 0.037 Uiso 1 1 calc R . .
H2A H 0.537(7) 0.0669(17) 0.3996(19) 0.030 Uiso 1 1 d D . .
I1 I 0.22248(4) 0.37820(3) 0.206229(12) 0.03050(13) Uani 1 1 d . . .
N1 N 0.1363(5) 0.1771(3) 0.28814(13) 0.0180(8) Uani 1 1 d . . .
N2 N 0.5013(5) 0.0035(3) 0.40115(13) 0.0187(8) Uani 1 1 d D . .
N3 N 0.5680(5) -0.0598(3) 0.43363(13) 0.0198(8) Uani 1 1 d . . .
O1 O 0.3356(4) -0.1242(2) 0.37365(11) 0.0205(7) Uani 1 1 d . . .
O2 O 0.9926(4) -0.2062(2) 0.60197(10) 0.0200(7) Uani 1 1 d . . .
H2B H 0.9543 -0.2652 0.6065 0.030 Uiso 1 1 calc R . .
O3 O 0.6525(4) 0.1992(3) 0.40435(13) 0.0284(8) Uani 1 1 d . . .
H3 H 0.7588 0.2070 0.4021 0.043 Uiso 1 1 calc R . .
Zn1 Zn 0.0000 0.27934(6) 0.2500 0.0171(2) Uani 1 2 d S . .


_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
C1 H1 0.9500 . ?
C1 C2 1.393(6) . ?
C1 N1 1.336(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(7) . ?
C3 C4 1.396(6) . ?
C3 C6 1.494(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9500 . ?
C5 N1 1.342(6) . ?
C6 N2 1.344(6) . ?
C6 O1 1.235(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.459(6) . ?
C7 N3 1.278(6) . ?
C8 C9 1.402(7) . ?
C8 C13 1.398(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(7) . ?
C11 C12 1.393(6) . ?
C11 O2 1.353(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O3 1.433(6) . ?
I1 Zn1 2.5490(5) . ?
N1 Zn1 2.072(4) . ?
N2 H2A 0.877(10) . ?
N2 N3 1.395(5) . ?
O2 H2B 0.8400 . ?
O3 H3 0.8400 . ?
Zn1 I1 2.5490(5) 4 ?
Zn1 N1 2.072(4) 4 ?

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
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 C6 116.8(4) . . ?
C4 C3 C6 125.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.8 . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 H5 118.8 . . ?
N2 C6 C3 115.6(4) . . ?
O1 C6 C3 120.3(4) . . ?
O1 C6 N2 124.0(4) . . ?
C8 C7 H7 118.7 . . ?
N3 C7 H7 118.7 . . ?
N3 C7 C8 122.6(4) . . ?
C9 C8 C7 122.9(4) . . ?
C13 C8 C7 118.7(4) . . ?
C13 C8 C9 118.3(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.6(4) . . ?
O2 C11 C10 122.5(4) . . ?
O2 C11 C12 117.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Zn1 119.2(3) . . ?
C5 N1 Zn1 122.0(3) . . ?
C6 N2 H2A 122(4) . . ?
C6 N2 N3 119.1(4) . . ?
N3 N2 H2A 119(4) . . ?
C7 N3 N2 114.7(4) . . ?
C11 O2 H2B 109.5 . . ?
C14 O3 H3 109.5 . . ?
I1 Zn1 I1 118.97(4) 4 . ?
N1 Zn1 I1 112.48(11) . 4 ?
N1 Zn1 I1 105.89(11) 4 4 ?
N1 Zn1 I1 112.48(11) 4 . ?
N1 Zn1 I1 105.89(11) . . ?
N1 Zn1 N1 99.5(2) 4 . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 -3 -5 0.0395 -4.9918 -2.9989 -4.9600 -0.1566 -0.6818 -0.8151
0 5 -17 0.0342 0.0004 4.9869 -16.9992 0.9563 0.1917 -0.3524
2 -1 -19 0.0267 1.9941 -1.0098 -18.9873 0.9443 -0.3577 0.2481
5 -3 3 0.0393 4.9894 -2.9972 2.9819 0.0335 0.0223 1.0547
4 5 1 0.0309 3.9942 4.9955 0.9624 0.3554 0.7571 0.5166
-4 3 -8 0.0187 -3.9918 2.9943 -7.9818 0.2508 -0.0631 -0.9152
4 -3 10 0.0405 3.9919 -2.9933 9.9797 -0.3422 0.1015 0.9315
-2 -8 1 0.0607 -1.9990 -7.9924 1.0355 -0.4430 -0.9192 -0.0114
-2 0 18 0.0251 -1.9946 0.0100 17.9916 -0.9344 0.2350 -0.2136
-2 0 19 0.0264 -1.9945 0.0106 18.9906 -0.9801 0.2542 -0.2054
-4 5 -2 0.0302 -3.9905 4.9959 -1.9946 0.0479 0.2590 -0.9514

####################################################################### 
# 
# 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_fa001
_database_code_depnum_ccdc_archive 'CCDC 1042565'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2013-04-03
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H22 Br2 N6 O4 Zn, 2(C H4 O)'
_chemical_formula_sum            'C28 H30 Br2 N6 O6 Zn'
_chemical_formula_weight         771.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H11 N3 O3 Zn1 Br1 Na1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 '-x, y, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 'x, -y, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   7.67182(17)
_cell_length_b                   12.9965(3)
_cell_length_c                   30.5450(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3045.55(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    122(30)
_cell_measurement_theta_max      74.8680
_cell_measurement_theta_min      5.7730
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.1276
_exptl_crystal_size_mid          0.0602
_exptl_crystal_size_min          0.0412
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10972
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      122(30)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    6.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798  -99.0000   85.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  103.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  111.0000   91.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -29.0000   23.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   29.0000    4.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -29.0000  175.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798   38.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega -122.00  -92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega -116.00  -22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -45.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   59.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -125.0000   30.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0183792000
_diffrn_orient_matrix_UB_12      0.0828878000
_diffrn_orient_matrix_UB_13      -0.0357521000
_diffrn_orient_matrix_UB_21      -0.0733422000
_diffrn_orient_matrix_UB_22      0.0812908000
_diffrn_orient_matrix_UB_23      0.0317607000
_diffrn_orient_matrix_UB_31      0.1860341000
_diffrn_orient_matrix_UB_32      0.0237857000
_diffrn_orient_matrix_UB_33      0.0160594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2351
_reflns_number_total             2899
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+1.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0726
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.0556(3) -0.0970(2) 0.30093(8) 0.0187(6) Uani 1 1 d . . .
H1 H -0.0629 -0.0863 0.2931 0.022 Uiso 1 1 calc R . .
C2 C 0.1391(3) -0.02338(19) 0.32587(8) 0.0183(5) Uani 1 1 d . . .
H2 H 0.0801 0.0379 0.3342 0.022 Uiso 1 1 calc R . .
C3 C 0.3098(3) -0.03997(19) 0.33861(8) 0.0169(5) Uani 1 1 d . . .
C4 C 0.3946(3) -0.12740(19) 0.32359(8) 0.0191(5) Uani 1 1 d . . .
H4 H 0.5132 -0.1396 0.3309 0.023 Uiso 1 1 calc R . .
C5 C 0.3035(3) -0.1966(2) 0.29786(8) 0.0192(5) Uani 1 1 d . . .
H5 H 0.3625 -0.2559 0.2873 0.023 Uiso 1 1 calc R . .
C6 C 0.3883(3) 0.03670(19) 0.36965(8) 0.0166(5) Uani 1 1 d . . .
C7 C 0.6542(3) 0.0151(2) 0.46090(8) 0.0191(6) Uani 1 1 d . . .
H7 H 0.6661 -0.0575 0.4588 0.023 Uiso 1 1 calc R . .
C8 C 0.7330(3) 0.0677(2) 0.49810(8) 0.0173(5) Uani 1 1 d . . .
C9 C 0.7170(3) 0.1738(2) 0.50509(9) 0.0202(6) Uani 1 1 d . . .
H9 H 0.6492 0.2143 0.4856 0.024 Uiso 1 1 calc R . .
C10 C 0.7995(3) 0.2198(2) 0.54020(8) 0.0193(5) Uani 1 1 d . . .
H10 H 0.7879 0.2918 0.5447 0.023 Uiso 1 1 calc R . .
C11 C 0.8995(3) 0.16149(19) 0.56907(8) 0.0165(5) Uani 1 1 d . . .
C12 C 0.9163(3) 0.05634(19) 0.56275(8) 0.0164(5) Uani 1 1 d . . .
H12 H 0.9841 0.0161 0.5824 0.020 Uiso 1 1 calc R . .
C13 C 0.8330(3) 0.01038(19) 0.52743(8) 0.0175(5) Uani 1 1 d . . .
H13 H 0.8444 -0.0617 0.5232 0.021 Uiso 1 1 calc R . .
N1 N 0.1353(3) -0.18342(16) 0.28725(7) 0.0169(4) Uani 1 1 d . . .
N2 N 0.5055(3) -0.00086(17) 0.39799(7) 0.0173(4) Uani 1 1 d D . .
H2A H 0.533(4) -0.065(2) 0.3985(9) 0.021 Uiso 1 1 d D . .
N3 N 0.5697(3) 0.06261(16) 0.43093(7) 0.0177(5) Uani 1 1 d . . .
O1 O 0.3366(2) 0.12672(13) 0.36954(6) 0.0203(4) Uani 1 1 d . . .
O2 O 0.9849(2) 0.20373(13) 0.60381(6) 0.0193(4) Uani 1 1 d . . .
H2B H 0.9461 0.2631 0.6085 0.029 Uiso 1 1 calc R . .
Br1 Br 0.21413(4) -0.38158(2) 0.210597(10) 0.03159(11) Uani 1 1 d . . .
Zn1 Zn 0.0000 -0.29001(4) 0.2500 0.01735(12) Uani 1 2 d S . .
O3 O 0.6552(2) -0.19834(14) 0.40181(7) 0.0259(4) Uani 1 1 d . . .
H3 H 0.7633 -0.2043 0.3984 0.039 Uiso 1 1 calc R . .
C14 C 0.5757(4) -0.2971(2) 0.39936(9) 0.0244(6) Uani 1 1 d . . .
H14A H 0.5776 -0.3295 0.4283 0.037 Uiso 1 1 calc R . .
H14B H 0.6399 -0.3402 0.3785 0.037 Uiso 1 1 calc R . .
H14C H 0.4547 -0.2897 0.3895 0.037 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
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C1 N1 1.345(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 C4 1.387(3) . ?
C3 C6 1.502(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 N1 1.342(3) . ?
C6 N2 1.340(3) . ?
C6 O1 1.235(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.457(4) . ?
C7 N3 1.281(3) . ?
C8 C9 1.400(4) . ?
C8 C13 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C11 C12 1.386(3) . ?
C11 O2 1.362(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
N1 Zn1 2.071(2) . ?
N2 H2A 0.86(3) . ?
N2 N3 1.391(3) . ?
O2 H2B 0.8400 . ?
Br1 Zn1 2.3587(4) . ?
Zn1 N1 2.071(2) 3 ?
Zn1 Br1 2.3587(4) 3 ?
O3 H3 0.8400 . ?
O3 C14 1.423(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(2) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 C6 117.0(2) . . ?
C4 C3 C6 124.4(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.7 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 H5 118.7 . . ?
N2 C6 C3 115.8(2) . . ?
O1 C6 C3 119.9(2) . . ?
O1 C6 N2 124.2(2) . . ?
C8 C7 H7 118.6 . . ?
N3 C7 H7 118.6 . . ?
N3 C7 C8 122.8(2) . . ?
C9 C8 C7 123.0(2) . . ?
C13 C8 C7 118.6(2) . . ?
C13 C8 C9 118.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.9(2) . . ?
O2 C11 C10 122.6(2) . . ?
O2 C11 C12 117.5(2) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
C1 N1 Zn1 120.07(17) . . ?
C5 N1 C1 118.0(2) . . ?
C5 N1 Zn1 121.94(17) . . ?
C6 N2 H2A 122(2) . . ?
C6 N2 N3 119.3(2) . . ?
N3 N2 H2A 118(2) . . ?
C7 N3 N2 114.2(2) . . ?
C11 O2 H2B 109.5 . . ?
N1 Zn1 N1 96.06(12) . 3 ?
N1 Zn1 Br1 113.96(6) . 3 ?
N1 Zn1 Br1 105.59(6) 3 3 ?
N1 Zn1 Br1 105.59(6) . . ?
N1 Zn1 Br1 113.96(6) 3 . ?
Br1 Zn1 Br1 119.40(3) 3 . ?
C14 O3 H3 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 20 0.0710 -0.0030 -1.0082 20.0000 -0.7987 0.5535 0.2966
0 0 -20 0.0521 0.0029 0.0073 -20.0004 0.7157 -0.6348 -0.3205
4 4 0 0.0161 3.9954 4.0132 -0.0025 0.4062 0.0331 0.8387
-4 -5 -1 0.0242 -3.9954 -5.0137 -0.9979 -0.4533 -0.1462 -0.8786
4 -5 -2 0.0082 3.9943 -4.9938 -2.0064 -0.2688 -0.7626 0.5921
-4 6 1 0.0273 -3.9939 5.9950 1.0068 0.3875 0.8122 -0.5842

####################################################################### 
# 
# 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_fa005_rt
_database_code_depnum_ccdc_archive 'CCDC 1042566'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2013-05-22
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H60 Cl8 N12 O12 Zn4'
_chemical_formula_sum            'C56 H60 Cl8 N12 O12 Zn4'
_chemical_formula_weight         1638.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 Cl8 N12 O12 Zn4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-y, x, z'
4 'y, -x, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-y+1/2, x+1/2, z+1/2'
8 'y+1/2, -x+1/2, z+1/2'
9 '-x, -y, -z'
10 'x, y, -z'
11 'y, -x, -z'
12 '-y, x, -z'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 'y+1/2, -x+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   22.0619(6)
_cell_length_b                   22.0619(6)
_cell_length_c                   7.3434(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3574.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6570
_cell_measurement_theta_min      2.8190
_exptl_absorpt_coefficient_mu    4.805
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1664.0
_exptl_crystal_size_max          0.1472
_exptl_crystal_size_mid          0.0537
_exptl_crystal_size_min          0.0457
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7101
_diffrn_reflns_theta_full        75.30
_diffrn_reflns_theta_max         75.30
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9298  -32.0000 -126.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   95.0000  157.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega   54.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -32.0000  -32.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -95.0000 -132.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -32.0000 -126.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9298  125.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -93.00  -68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9298  125.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega -123.00  -83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -15.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   70.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega  113.00  154.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -15.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000   90.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0655510000
_diffrn_orient_matrix_UB_12      0.0200971000
_diffrn_orient_matrix_UB_13      -0.0398986000
_diffrn_orient_matrix_UB_21      -0.0193812000
_diffrn_orient_matrix_UB_22      -0.0209225000
_diffrn_orient_matrix_UB_23      0.1917255000
_diffrn_orient_matrix_UB_31      0.0145043000
_diffrn_orient_matrix_UB_32      0.0634416000
_diffrn_orient_matrix_UB_33      0.0754102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1605
_reflns_number_total             1960
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0451P)²+1.0285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0884
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O2-H2B
 0.82 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 N2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.81567(16) -0.00565(16) 0.0000 0.095(2) Uani 1 2 d S . .
H1 H 0.8477 -0.0330 0.0000 0.114 Uiso 1 2 calc SR . .
C2 C 0.82888(16) 0.05518(16) 0.0000 0.101(2) Uani 1 2 d S . .
H2 H 0.8690 0.0680 0.0000 0.122 Uiso 1 2 calc SR . .
C3 C 0.78339(13) 0.09663(12) 0.0000 0.0410(7) Uani 1 2 d S . .
C4 C 0.72587(15) 0.07496(15) 0.0000 0.0651(12) Uani 1 2 d S . .
H4 H 0.6931 0.1015 0.0000 0.078 Uiso 1 2 calc SR . .
C5 C 0.71651(15) 0.01298(14) 0.0000 0.0682(12) Uani 1 2 d S . .
H5 H 0.6768 -0.0010 0.0000 0.082 Uiso 1 2 calc SR . .
C6 C 0.79871(13) 0.16261(13) 0.0000 0.0417(7) Uani 1 2 d S . .
C7 C 0.71896(14) 0.29709(13) 0.0000 0.0465(8) Uani 1 2 d S . .
H7 H 0.6815 0.2778 0.0000 0.056 Uiso 1 2 calc SR . .
C8 C 0.71891(14) 0.36265(13) 0.0000 0.0441(7) Uani 1 2 d S . .
C9 C 0.77097(15) 0.39810(14) 0.0000 0.0543(9) Uani 1 2 d S . .
H9 H 0.8088 0.3795 0.0000 0.065 Uiso 1 2 calc SR . .
C10 C 0.76726(15) 0.46013(14) 0.0000 0.0592(10) Uani 1 2 d S . .
H10 H 0.8026 0.4831 0.0000 0.071 Uiso 1 2 calc SR . .
C11 C 0.71238(16) 0.48848(15) 0.0000 0.0596(10) Uani 1 2 d S . .
C12 C 0.66042(17) 0.45444(17) 0.0000 0.097(2) Uani 1 2 d S . .
H12 H 0.6228 0.4734 0.0000 0.117 Uiso 1 2 calc SR . .
C13 C 0.66386(17) 0.39243(16) 0.0000 0.0836(16) Uani 1 2 d S . .
H13 H 0.6283 0.3699 0.0000 0.100 Uiso 1 2 calc SR . .
N1 N 0.76023(11) -0.02716(10) 0.0000 0.0418(6) Uani 1 2 d S . .
N2 N 0.75362(11) 0.20192(11) 0.0000 0.0464(7) Uani 1 2 d S . .
H2A H 0.7167 0.1893 0.0000 0.056 Uiso 1 2 calc SR . .
N3 N 0.76584(11) 0.26351(10) 0.0000 0.0431(6) Uani 1 2 d S . .
O1 O 0.85261(9) 0.17892(9) 0.0000 0.0564(7) Uani 1 2 d S . .
O2 O 0.70666(13) 0.54944(11) 0.0000 0.0947(12) Uani 1 2 d SD . .
H2B H 0.7388(15) 0.568(3) 0.0000 0.142 Uiso 1 2 d SD . .
Cl1 Cl 0.88073(3) 0.31659(3) 0.26499(9) 0.05672(19) Uani 1 1 d . . .
Zn1 Zn 0.879906(17) 0.265624(17) 0.0000 0.04119(15) Uani 1 2 d S . .


_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
C1 H1 0.9300 . ?
C1 C2 1.373(5) . ?
C1 N1 1.312(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(5) . ?
C3 C4 1.356(4) . ?
C3 C6 1.494(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9300 . ?
C5 N1 1.309(4) . ?
C6 N2 1.320(4) . ?
C6 O1 1.242(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.446(4) . ?
C7 N3 1.272(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(5) . ?
C11 C12 1.370(5) . ?
C11 O2 1.351(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(5) . ?
C13 H13 0.9300 . ?
N1 Zn1 2.128(2) 3_645 ?
N2 H2A 0.8600 . ?
N2 N3 1.385(3) . ?
N3 Zn1 2.517(3) . ?
O1 Zn1 2.006(2) . ?
O2 H2B 0.814(10) . ?
Cl1 Zn1 2.2475(7) . ?
Zn1 N1 2.128(2) 11_665 ?
Zn1 Cl1 2.2475(7) 10 ?

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
C2 C1 H1 118.3 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C6 119.3(3) . . ?
C4 C3 C2 117.0(3) . . ?
C4 C3 C6 123.7(3) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.0 . . ?
N1 C5 C4 124.0(3) . . ?
N1 C5 H5 118.0 . . ?
N2 C6 C3 118.0(2) . . ?
O1 C6 C3 119.9(3) . . ?
O1 C6 N2 122.1(3) . . ?
C8 C7 H7 117.2 . . ?
N3 C7 H7 117.2 . . ?
N3 C7 C8 125.7(3) . . ?
C9 C8 C7 124.2(3) . . ?
C13 C8 C7 118.5(3) . . ?
C13 C8 C9 117.3(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.5(3) . . ?
O2 C11 C10 122.7(3) . . ?
O2 C11 C12 117.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C1 N1 Zn1 126.7(2) . 3_645 ?
C5 N1 C1 116.2(3) . . ?
C5 N1 Zn1 117.0(2) . 3_645 ?
C6 N2 H2A 120.1 . . ?
C6 N2 N3 119.9(2) . . ?
N3 N2 H2A 120.1 . . ?
C7 N3 N2 114.4(2) . . ?
C7 N3 Zn1 143.3(2) . . ?
N2 N3 Zn1 102.29(16) . . ?
C6 O1 Zn1 124.31(19) . . ?
C11 O2 H2B 114(5) . . ?
N1 Zn1 N3 163.39(8) 11_665 . ?
N1 Zn1 Cl1 97.25(4) 11_665 10 ?
N1 Zn1 Cl1 97.25(4) 11_665 . ?
O1 Zn1 N1 91.93(9) . 11_665 ?
O1 Zn1 N3 71.46(8) . . ?
O1 Zn1 Cl1 118.66(2) . . ?
O1 Zn1 Cl1 118.66(2) . 10 ?
Cl1 Zn1 N3 91.00(3) 10 . ?
Cl1 Zn1 N3 91.00(3) . . ?
Cl1 Zn1 Cl1 119.95(4) . 10 ?



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 14 0 0.0228 3.0025 13.9998 -0.0002 0.0845 -0.3511 0.9317
-3 -14 0 0.0228 -3.0025 -13.9998 0.0002 -0.0845 0.3511 -0.9317
1 0 5 0.0597 1.0002 0.0000 4.9999 -0.2651 0.9392 0.3916
-3 -9 -4 0.0638 -3.0018 -8.9999 -3.9998 0.1755 -0.5204 -0.9161
-14 0 1 0.0348 -14.0003 0.0006 1.0000 0.8778 0.4631 -0.1276
14 -3 0 0.0049 13.9998 -3.0006 0.0000 -0.9780 -0.2085 0.0127
0 6 -4 0.0788 0.0009 5.9999 -4.0000 0.2801 -0.8925 0.0790
-12 8 1 0.0265 -11.9988 8.0005 0.9999 0.9074 0.2569 0.4089

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'


