# 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 2017

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

data_global
_database_code_depnum_ccdc_archive 'CCDC 1522495'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_global              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O1 Check
RESPONSE: This error message appears because the thermal ellipsoid of  carboxylate oxygen atoms O1, O2 and o3 is a little bit more elongated than the others. After carefully check, the atomic assignment is right for all the atoms involved
;
# Added during the CSD deposition process: Tuesday 13 December 2016 02:25 PM
# end Validation Reply Form



#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C14 H16 Cd N2 O5, 2(H2 O)'
_chemical_formula_sum            'C14 H20 Cd N2 O7'
_chemical_formula_weight         440.73

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.4204(12)
_cell_length_b                   21.689(3)
_cell_length_c                   15.3958(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.293(3)
_cell_angle_gamma                90
_cell_volume                     3782.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3493
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      21.28

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       pyramidal
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, vers
        2008/1, University of Göttingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_number            9433
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             3493
_reflns_number_gt                2424
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1105P)²+5.6314P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3493
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1877
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.493
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.131

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O4 O 0.8419(5) 0.4032(3) 0.2439(3) 0.0614(13) Uani 1 1 d . . .
N2 N 0.6147(6) 0.4351(3) 0.1064(4) 0.0644(18) Uani 1 1 d . . .
O3 O 0.8279(6) 0.3304(3) 0.1458(4) 0.0780(17) Uani 1 1 d . . .
N1 N 0.7545(6) 0.5319(3) 0.0874(4) 0.0600(16) Uani 1 1 d . . .
O2 O 0.8711(6) 0.4611(3) -0.0567(4) 0.0816(18) Uani 1 1 d . . .
C6 C 0.5671(6) 0.4907(5) 0.1124(5) 0.066(2) Uani 1 1 d . . .
C11 C 0.8226(9) 0.4148(5) -0.0940(6) 0.078(3) Uani 1 1 d . . .
C1 C 0.8230(8) 0.5787(4) 0.0715(6) 0.071(2) Uani 1 1 d . . .
H1 H 0.9007 0.5701 0.0632 0.086 Uiso 1 1 calc R . .
O1W O 1.0098(5) 0.4484(4) 0.1199(5) 0.131(4) Uani 1 1 d . . .
H11W H 1.0753 0.4668 0.1177 0.196 Uiso 1 1 d R . .
H21W H 1.0126 0.4312 0.1692 0.196 Uiso 1 1 d R . .
O1 O 0.7686(9) 0.3780(4) -0.0501(4) 0.121(3) Uani 1 1 d . . .
C13 C 0.8385(6) 0.3476(4) 0.2244(6) 0.063(2) Uani 1 1 d . . .
C10 C 0.5506(8) 0.3845(5) 0.1185(6) 0.089(3) Uani 1 1 d . . .
H10 H 0.5853 0.346 0.1137 0.106 Uiso 1 1 calc R . .
C5 C 0.6413(7) 0.5447(4) 0.0976(5) 0.062(2) Uani 1 1 d . . .
O2W O 0.6074(7) 0.2835(4) 0.9140(7) 0.141(4) Uani 1 1 d . . .
H12W H 0.6357 0.2496 0.8982 0.211 Uiso 1 1 d R . .
H22W H 0.6641 0.3089 0.924 0.211 Uiso 1 1 d R . .
C4 C 0.5995(10) 0.6043(5) 0.0905(6) 0.084(3) Uani 1 1 d . . .
H4 H 0.5205 0.612 0.0955 0.101 Uiso 1 1 calc R . .
C7 C 0.4486(8) 0.4957(6) 0.1307(6) 0.094(4) Uani 1 1 d . . .
H7 H 0.4137 0.5342 0.134 0.113 Uiso 1 1 calc R . .
C3 C 0.6699(12) 0.6512(5) 0.0766(7) 0.097(3) Uani 1 1 d . . .
H3 H 0.6417 0.6914 0.0737 0.117 Uiso 1 1 calc R . .
C9 C 0.4373(10) 0.3867(7) 0.1374(7) 0.109(4) Uani 1 1 d . . .
H9 H 0.3953 0.3509 0.1459 0.131 Uiso 1 1 calc R . .
C2 C 0.7872(12) 0.6382(5) 0.0666(7) 0.100(4) Uani 1 1 d . . .
H2 H 0.8393 0.6696 0.0568 0.12 Uiso 1 1 calc R . .
C8 C 0.3877(9) 0.4442(8) 0.1433(7) 0.116(5) Uani 1 1 d . . .
H8 H 0.3105 0.4474 0.1562 0.139 Uiso 1 1 calc R . .
C14 C 0.8459(9) 0.3004(5) 0.2980(7) 0.101(4) Uani 1 1 d . . .
H14A H 0.8427 0.2596 0.2736 0.151 Uiso 1 1 calc R . .
H14B H 0.7809 0.3061 0.3311 0.151 Uiso 1 1 calc R . .
H14C H 0.9189 0.3056 0.3358 0.151 Uiso 1 1 calc R . .
C12 C 0.8267(12) 0.4067(7) -0.1888(7) 0.122(4) Uani 1 1 d . . .
H12A H 0.7861 0.3695 -0.2083 0.184 Uiso 1 1 calc R . .
H12B H 0.9074 0.4042 -0.1999 0.184 Uiso 1 1 calc R . .
H12C H 0.7892 0.4412 -0.22 0.184 Uiso 1 1 calc R . .
O3W O 1.0349(11) 0.7283(6) 0.0564(11) 0.253(8) Uani 1 1 d . . .
H13W H 1.1047 0.7142 0.066 0.379 Uiso 1 1 d R . .
H23W H 1.0237 0.7408 0.0037 0.379 Uiso 1 1 d R . .
Cd1 Cd 0.81499(4) 0.42903(2) 0.08585(3) 0.0527(2) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C13 1.242(10) . ?
O4 Cd1 2.479(5) . ?
N2 C6 1.331(11) . ?
N2 C10 1.346(11) . ?
N2 Cd1 2.352(7) . ?
O3 C13 1.257(10) . ?
O3 Cd1 2.327(6) . ?
N1 C1 1.323(10) . ?
N1 C5 1.351(10) . ?
N1 Cd1 2.336(7) . ?
O2 C11 1.251(11) . ?
O2 Cd1 2.464(6) . ?
C6 C7 1.421(11) . ?
C6 C5 1.480(12) . ?
C11 O1 1.257(12) . ?
C11 C12 1.477(13) . ?
C1 C2 1.354(14) . ?
C1 H1 0.93 . ?
O1W Cd1 2.259(6) . ?
O1W H11W 0.8526 . ?
O1W H21W 0.8433 . ?
O1 Cd1 2.368(7) . ?
C13 C14 1.521(12) . ?
C13 Cd1 2.757(8) . ?
C10 C9 1.362(15) . ?
C10 H10 0.93 . ?
C5 C4 1.378(13) . ?
O2W H12W 0.8499 . ?
O2W H22W 0.8499 . ?
C4 C3 1.329(15) . ?
C4 H4 0.93 . ?
C7 C8 1.344(16) . ?
C7 H7 0.93 . ?
C3 C2 1.397(16) . ?
C3 H3 0.93 . ?
C9 C8 1.377(19) . ?
C9 H9 0.93 . ?
C2 H2 0.93 . ?
C8 H8 0.93 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
O3W H13W 0.85 . ?
O3W H23W 0.85 . ?

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
C13 O4 Cd1 89.2(5) . . ?
C6 N2 C10 119.7(8) . . ?
C6 N2 Cd1 118.2(5) . . ?
C10 N2 Cd1 121.9(7) . . ?
C13 O3 Cd1 95.9(5) . . ?
C1 N1 C5 117.4(8) . . ?
C1 N1 Cd1 123.2(6) . . ?
C5 N1 Cd1 119.1(6) . . ?
C11 O2 Cd1 91.8(6) . . ?
N2 C6 C7 119.4(10) . . ?
N2 C6 C5 117.4(7) . . ?
C7 C6 C5 123.3(10) . . ?
O2 C11 O1 118.8(8) . . ?
O2 C11 C12 118.8(10) . . ?
O1 C11 C12 122.4(10) . . ?
N1 C1 C2 124.1(10) . . ?
N1 C1 H1 118 . . ?
C2 C1 H1 118 . . ?
Cd1 O1W H11W 157 . . ?
Cd1 O1W H21W 92.9 . . ?
H11W O1W H21W 108.1 . . ?
C11 O1 Cd1 96.2(6) . . ?
O4 C13 O3 121.1(7) . . ?
O4 C13 C14 118.4(9) . . ?
O3 C13 C14 120.5(9) . . ?
O4 C13 Cd1 64.0(4) . . ?
O3 C13 Cd1 57.1(4) . . ?
C14 C13 Cd1 176.7(7) . . ?
N2 C10 C9 123.3(12) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N1 C5 C4 120.8(9) . . ?
N1 C5 C6 115.4(7) . . ?
C4 C5 C6 123.8(8) . . ?
H12W O2W H22W 107.7 . . ?
C3 C4 C5 121.3(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C8 C7 C6 119.3(11) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C4 C3 C2 118.2(10) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C10 C9 C8 117.1(11) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C1 C2 C3 118.2(11) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C7 C8 C9 121.2(10) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13W O3W H23W 107.7 . . ?
O1W Cd1 O3 93.9(2) . . ?
O1W Cd1 N1 96.0(3) . . ?
O3 Cd1 N1 151.3(2) . . ?
O1W Cd1 N2 154.7(3) . . ?
O3 Cd1 N2 90.7(2) . . ?
N1 Cd1 N2 69.6(2) . . ?
O1W Cd1 O1 113.3(3) . . ?
O3 Cd1 O1 85.2(2) . . ?
N1 Cd1 O1 115.0(3) . . ?
N2 Cd1 O1 91.9(3) . . ?
O1W Cd1 O2 78.1(2) . . ?
O3 Cd1 O2 127.0(2) . . ?
N1 Cd1 O2 81.4(2) . . ?
N2 Cd1 O2 118.1(2) . . ?
O1 Cd1 O2 53.0(2) . . ?
O1W Cd1 O4 79.5(2) . . ?
O3 Cd1 O4 53.7(2) . . ?
N1 Cd1 O4 101.9(2) . . ?
N2 Cd1 O4 83.2(2) . . ?
O1 Cd1 O4 138.4(2) . . ?
O2 Cd1 O4 157.7(2) . . ?
O1W Cd1 C13 86.7(2) . . ?
O3 Cd1 C13 27.0(2) . . ?
N1 Cd1 C13 127.1(3) . . ?
N2 Cd1 C13 86.1(2) . . ?
O1 Cd1 C13 111.9(3) . . ?
O2 Cd1 C13 149.3(3) . . ?
O4 Cd1 C13 26.8(2) . . ?

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
C10 N2 C6 C7 -0.7(12) . . . . ?
Cd1 N2 C6 C7 -175.8(6) . . . . ?
C10 N2 C6 C5 -179.4(7) . . . . ?
Cd1 N2 C6 C5 5.5(9) . . . . ?
Cd1 O2 C11 O1 2.8(10) . . . . ?
Cd1 O2 C11 C12 -179.7(9) . . . . ?
C5 N1 C1 C2 1.3(13) . . . . ?
Cd1 N1 C1 C2 175.6(7) . . . . ?
O2 C11 O1 Cd1 -2.9(11) . . . . ?
C12 C11 O1 Cd1 179.7(9) . . . . ?
Cd1 O4 C13 O3 1.7(8) . . . . ?
Cd1 O4 C13 C14 -177.5(7) . . . . ?
Cd1 O3 C13 O4 -1.8(8) . . . . ?
Cd1 O3 C13 C14 177.4(7) . . . . ?
C6 N2 C10 C9 -0.3(13) . . . . ?
Cd1 N2 C10 C9 174.7(7) . . . . ?
C1 N1 C5 C4 0.8(11) . . . . ?
Cd1 N1 C5 C4 -173.7(6) . . . . ?
C1 N1 C5 C6 178.1(7) . . . . ?
Cd1 N1 C5 C6 3.6(8) . . . . ?
N2 C6 C5 N1 -6.0(10) . . . . ?
C7 C6 C5 N1 175.4(7) . . . . ?
N2 C6 C5 C4 171.3(7) . . . . ?
C7 C6 C5 C4 -7.4(12) . . . . ?
N1 C5 C4 C3 -2.5(13) . . . . ?
C6 C5 C4 C3 -179.6(9) . . . . ?
N2 C6 C7 C8 1.3(13) . . . . ?
C5 C6 C7 C8 180.0(8) . . . . ?
C5 C4 C3 C2 2.0(15) . . . . ?
N2 C10 C9 C8 0.5(16) . . . . ?
N1 C1 C2 C3 -1.7(15) . . . . ?
C4 C3 C2 C1 0.0(16) . . . . ?
C6 C7 C8 C9 -1.0(16) . . . . ?
C10 C9 C8 C7 0.1(17) . . . . ?
C13 O3 Cd1 O1W 75.0(5) . . . . ?
C13 O3 Cd1 N1 -35.0(7) . . . . ?
C13 O3 Cd1 N2 -80.1(5) . . . . ?
C13 O3 Cd1 O1 -171.9(5) . . . . ?
C13 O3 Cd1 O2 153.0(4) . . . . ?
C13 O3 Cd1 O4 1.0(4) . . . . ?
C1 N1 Cd1 O1W 26.5(6) . . . . ?
C5 N1 Cd1 O1W -159.3(5) . . . . ?
C1 N1 Cd1 O3 136.0(7) . . . . ?
C5 N1 Cd1 O3 -49.8(7) . . . . ?
C1 N1 Cd1 N2 -174.9(7) . . . . ?
C5 N1 Cd1 N2 -0.7(5) . . . . ?
C1 N1 Cd1 O1 -92.6(7) . . . . ?
C5 N1 Cd1 O1 81.6(6) . . . . ?
C1 N1 Cd1 O2 -50.5(6) . . . . ?
C5 N1 Cd1 O2 123.7(5) . . . . ?
C1 N1 Cd1 O4 107.0(6) . . . . ?
C5 N1 Cd1 O4 -78.8(5) . . . . ?
C1 N1 Cd1 C13 116.9(6) . . . . ?
C5 N1 Cd1 C13 -68.9(6) . . . . ?
C6 N2 Cd1 O1W 55.5(8) . . . . ?
C10 N2 Cd1 O1W -119.5(8) . . . . ?
C6 N2 Cd1 O3 156.1(6) . . . . ?
C10 N2 Cd1 O3 -19.0(6) . . . . ?
C6 N2 Cd1 N1 -2.7(5) . . . . ?
C10 N2 Cd1 N1 -177.7(7) . . . . ?
C6 N2 Cd1 O1 -118.7(6) . . . . ?
C10 N2 Cd1 O1 66.3(7) . . . . ?
C6 N2 Cd1 O2 -70.3(6) . . . . ?
C10 N2 Cd1 O2 114.6(6) . . . . ?
C6 N2 Cd1 O4 102.7(6) . . . . ?
C10 N2 Cd1 O4 -72.3(6) . . . . ?
C6 N2 Cd1 C13 129.5(6) . . . . ?
C10 N2 Cd1 C13 -45.6(7) . . . . ?
C11 O1 Cd1 O1W -51.2(8) . . . . ?
C11 O1 Cd1 O3 -143.4(7) . . . . ?
C11 O1 Cd1 N1 57.8(8) . . . . ?
C11 O1 Cd1 N2 126.1(7) . . . . ?
C11 O1 Cd1 O2 1.6(6) . . . . ?
C11 O1 Cd1 O4 -152.0(5) . . . . ?
C11 O1 Cd1 C13 -147.3(6) . . . . ?
C11 O2 Cd1 O1W 129.9(6) . . . . ?
C11 O2 Cd1 O3 44.1(7) . . . . ?
C11 O2 Cd1 N1 -132.0(6) . . . . ?
C11 O2 Cd1 N2 -70.8(6) . . . . ?
C11 O2 Cd1 O1 -1.6(6) . . . . ?
C11 O2 Cd1 O4 127.6(7) . . . . ?
C11 O2 Cd1 C13 67.8(7) . . . . ?
C13 O4 Cd1 O1W -103.7(5) . . . . ?
C13 O4 Cd1 O3 -1.0(4) . . . . ?
C13 O4 Cd1 N1 162.3(5) . . . . ?
C13 O4 Cd1 N2 94.9(5) . . . . ?
C13 O4 Cd1 O1 9.7(6) . . . . ?
C13 O4 Cd1 O2 -101.4(7) . . . . ?
O4 C13 Cd1 O1W 73.1(5) . . . . ?
O3 C13 Cd1 O1W -105.2(5) . . . . ?
C14 C13 Cd1 O1W -148(12) . . . . ?
O4 C13 Cd1 O3 178.3(8) . . . . ?
C14 C13 Cd1 O3 -43(12) . . . . ?
O4 C13 Cd1 N1 -21.9(6) . . . . ?
O3 C13 Cd1 N1 159.8(5) . . . . ?
C14 C13 Cd1 N1 117(12) . . . . ?
O4 C13 Cd1 N2 -82.6(5) . . . . ?
O3 C13 Cd1 N2 99.1(5) . . . . ?
C14 C13 Cd1 N2 56(12) . . . . ?
O4 C13 Cd1 O1 -173.1(5) . . . . ?
O3 C13 Cd1 O1 8.7(6) . . . . ?
C14 C13 Cd1 O1 -34(12) . . . . ?
O4 C13 Cd1 O2 133.2(5) . . . . ?
O3 C13 Cd1 O2 -45.1(7) . . . . ?
C14 C13 Cd1 O2 -88(12) . . . . ?
O3 C13 Cd1 O4 -178.3(8) . . . . ?
C14 C13 Cd1 O4 139(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O2 0.85 1.96 2.644(9) 136.2 5_765
O1W H21W O4 0.84 2.46 3.036(9) 126.1 .
O1W H21W O4 0.84 2.09 2.706(8) 129.9 2_755
O2W H12W O3 0.85 1.93 2.769(9) 170.1 7_656
O2W H22W O1 0.85 1.93 2.764(11) 168.7 1_556
O3W H13W O1 0.85 2.5 3.228(17) 144.5 5_765
O3W H23W O2W 0.85 2 2.718(17) 141.2 3_554

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1538396'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_global              
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cd1    --  O1      ..       22.0 s.u.
RESPONSE: This error message appears because the ADPs of the oxygen atoms  are enlarged and reveal that these atoms are oscillatting.The position of these oxygens, as determined crystallographically, corresponds to an  average of all orientantions in all the unit cells of this crystal  structure. Thus, the thermal motion is modeled as an ellipsoid, as  an approximation for motion that occurs. This crystal structure has been determined at room temperature (296K), and therefore, the motion amplitude is a little bit increased. Also, there is no disorder in this structure. 
;
_vrf_PLAT415_global              
;
PROBLEM: Short Inter D-H..H-X       H20    ..  H23W    ..       2.01 Ang.
RESPONSE: This error message appears because of the orientation of two  hydrogen atoms (H20 and H23W). Concerning these hydrogens, the electronic density peak regarding their position was first found from the difference Fourier map so that their position was fixed. While H23W is hydrogen  bonded to O3 and H13W is hydrogen bonded to O1W, H20 is oriented toward H23W. That is why this alert was generated. But inspection of their  neighbors revealed that there is no problem in assigning their position. 
;
# Added during the CSD deposition process: Thursday 16 March 2017 01:13 PM
# end Validation Reply Form



#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H22 Cd N4 O4, 0.5(C10 H8 N2), 3(H2 O)'
_chemical_formula_sum            'C29 H32 Cd N5 O7'
_chemical_formula_weight         675.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9084(10)
_cell_length_b                   12.5072(15)
_cell_length_c                   14.9281(18)
_cell_angle_alpha                105.185(8)
_cell_angle_beta                 99.615(8)
_cell_angle_gamma                102.311(8)
_cell_volume                     1523.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3066
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.84

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             690
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, 
version 2008/1, University of Gottingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  1.000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_number            14308
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.455
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_ful 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_number_total             5339
_reflns_number_gt                4002
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.4267P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5339
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.096
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.00118(3) 0.79269(3) 0.73367(2) 0.05342(13) Uani 1 d . .
O1W O -0.1669(5) 1.1198(4) 0.6891(3) 0.1237(15) Uani 1 d . .
H11W H -0.103 1.0806 0.7052 0.186 Uiso 1 d . .
H21W H -0.1859 1.1315 0.6254 0.186 Uiso 1 d . .
O1 O 0.0572(4) 1.0118(3) 0.7564(2) 0.0826(10) Uani 1 d . .
N3 N 0.1021(4) 0.7812(3) 0.8928(2) 0.0569(9) Uani 1 d . .
O2W O 0.2203(5) 0.8822(4) 0.5020(3) 0.1202(14) Uani 1 d . .
H12W H 0.1566 0.8635 0.5456 0.18 Uiso 1 d . .
H22W H 0.3228 0.8559 0.5119 0.18 Uiso 1 d . .
O3W O 0.4702(6) 0.0605(6) 0.3934(5) 0.202(3) Uani 1 d . .
H13W H 0.3987 -0.016 0.3465 0.304 Uiso 1 d . .
H23W H 0.4477 0.123 0.3727 0.304 Uiso 1 d . .
O2 O 0.2483(4) 0.9320(3) 0.7709(2) 0.0825(10) Uani 1 d . .
O4 O -0.0279(4) 0.7970(3) 0.5760(2) 0.0824(10) Uani 1 d . .
O3 O -0.2597(5) 0.7854(3) 0.6042(3) 0.1008(12) Uani 1 d . .
N1 N -0.1420(4) 0.5917(3) 0.6975(2) 0.0623(10) Uani 1 d . .
N2 N 0.1520(4) 0.6609(3) 0.6717(2) 0.0572(9) Uani 1 d . .
C15 C 0.0332(5) 0.8210(3) 0.9629(3) 0.0496(10) Uani 1 d . .
C28 C 0.8851(10) 0.5919(7) 1.1254(7) 0.140(3) Uani 1 d . .
H28 H 0.9884 0.6196 1.1622 0.168 Uiso 1 calc . .
C27 C 0.8584(9) 0.5748(6) 1.0298(8) 0.132(3) Uani 1 d . .
H27 H 0.9411 0.5858 0.9996 0.158 Uiso 1 calc . .
C26 C 0.7021(9) 0.5402(5) 0.9797(5) 0.1065(19) Uani 1 d . .
H26 H 0.6771 0.5304 0.9146 0.128 Uiso 1 calc . .
C25 C 0.5836(6) 0.5204(4) 1.0267(4) 0.0794(14) Uani 1 d . .
C29 C 0.7677(11) 0.5701(7) 1.1674(5) 0.134(3) Uani 1 d . .
H29 H 0.7922 0.5806 1.2327 0.161 Uiso 1 calc . .
N5 N 0.6139(7) 0.5334(5) 1.1202(4) 0.1151(17) Uani 1 d . .
C21 C 0.2001(6) 1.0164(4) 0.7651(3) 0.0588(11) Uani 1 d . .
C22 C 0.3133(7) 1.1242(5) 0.7694(4) 0.109(2) Uani 1 d . .
H22A H 0.3833 1.1569 0.8318 0.163 Uiso 1 calc . .
H22B H 0.2563 1.1778 0.7568 0.163 Uiso 1 calc . .
H22C H 0.3736 1.1078 0.7223 0.163 Uiso 1 calc . .
C23 C -0.1665(7) 0.8008(4) 0.5542(3) 0.0679(13) Uani 1 d . .
C24 C -0.2203(7) 0.8214(5) 0.4610(4) 0.1033(19) Uani 1 d . .
H24A H -0.1662 0.7872 0.4155 0.155 Uiso 1 calc . .
H24B H -0.197 0.9027 0.4704 0.155 Uiso 1 calc . .
H24C H -0.3322 0.7875 0.4374 0.155 Uiso 1 calc . .
C1 C -0.2821(6) 0.5594(4) 0.7172(4) 0.0794(15) Uani 1 d . .
H1 H -0.3291 0.6162 0.7428 0.095 Uiso 1 calc . .
C2 C -0.3604(6) 0.4467(5) 0.7017(4) 0.0900(16) Uani 1 d . .
H2 H -0.4574 0.4279 0.7173 0.108 Uiso 1 calc . .
C3 C -0.2931(7) 0.3632(5) 0.6632(4) 0.0980(18) Uani 1 d . .
H3 H -0.3443 0.2862 0.6514 0.118 Uiso 1 calc . .
C4 C -0.1488(6) 0.3934(4) 0.6418(4) 0.0870(16) Uani 1 d . .
H4 H -0.1007 0.3373 0.6161 0.104 Uiso 1 calc . .
C5 C -0.0760(5) 0.5093(4) 0.6593(3) 0.0602(11) Uani 1 d . .
C6 C 0.0789(5) 0.5476(4) 0.6366(3) 0.0553(11) Uani 1 d . .
C10 C 0.2913(5) 0.6985(4) 0.6523(3) 0.0669(12) Uani 1 d . .
H10 H 0.3417 0.7768 0.6762 0.08 Uiso 1 calc . .
C9 C 0.3637(6) 0.6273(5) 0.5990(3) 0.0743(14) Uani 1 d . .
H9 H 0.4616 0.6562 0.5879 0.089 Uiso 1 calc . .
C8 C 0.2872(6) 0.5126(5) 0.5628(3) 0.0805(15) Uani 1 d . .
H8 H 0.3328 0.4622 0.526 0.097 Uiso 1 calc . .
C7 C 0.1452(6) 0.4721(4) 0.5804(3) 0.0711(13) Uani 1 d . .
H7 H 0.0923 0.3943 0.5551 0.085 Uiso 1 calc . .
N4 N -0.1610(4) 0.8442(3) 0.8417(2) 0.0557(9) Uani 1 d . .
C16 C -0.1149(5) 0.8524(3) 0.9336(3) 0.0506(10) Uani 1 d . .
C17 C -0.2029(5) 0.8882(4) 0.9977(3) 0.0679(13) Uani 1 d . .
H17 H -0.1692 0.8944 1.0617 0.081 Uiso 1 calc . .
C18 C -0.3403(6) 0.9147(4) 0.9668(4) 0.0763(14) Uani 1 d . .
H18 H -0.3995 0.9394 1.0098 0.092 Uiso 1 calc . .
C19 C -0.3889(5) 0.9048(4) 0.8741(4) 0.0701(13) Uani 1 d . .
H19 H -0.483 0.9203 0.8514 0.084 Uiso 1 calc . .
C20 C -0.2957(5) 0.8711(4) 0.8139(3) 0.0661(12) Uani 1 d . .
H20 H -0.3274 0.8666 0.7501 0.079 Uiso 1 calc . .
C11 C 0.2333(5) 0.7490(4) 0.9167(3) 0.0666(12) Uani 1 d . .
H11 H 0.282 0.721 0.8685 0.08 Uiso 1 calc . .
C12 C 0.3001(5) 0.7550(4) 1.0083(4) 0.0716(13) Uani 1 d . .
H12 H 0.3903 0.7303 1.0217 0.086 Uiso 1 calc . .
C13 C 0.2304(6) 0.7982(4) 1.0791(3) 0.0728(13) Uani 1 d . .
H13 H 0.2735 0.8043 1.142 0.087 Uiso 1 calc . .
C14 C 0.0969(5) 0.8325(4) 1.0571(3) 0.0638(12) Uani 1 d . .
H14 H 0.0493 0.8633 1.105 0.077 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cd1 O4 2.341(3) . ?
Cd1 O2 2.375(3) . ?
Cd1 N4 2.394(3) . ?
Cd1 N1 2.435(4) . ?
Cd1 N2 2.437(3) . ?
Cd1 N3 2.448(3) . ?
Cd1 O1 2.598(3) . ?
O1W H11W 0.8707 . ?
O1W H21W 0.9917 . ?
O1 C21 1.246(5) . ?
N3 C11 1.339(5) . ?
N3 C15 1.338(5) . ?
O2W H12W 0.9729 . ?
O2W H22W 1.0356 . ?
O3W H13W 1.0253 . ?
O3W H23W 0.9591 . ?
O2 C21 1.238(5) . ?
O4 C23 1.237(5) . ?
O3 C23 1.224(5) . ?
N1 C5 1.339(5) . ?
N1 C1 1.333(5) . ?
N2 C10 1.337(5) . ?
N2 C6 1.345(5) . ?
C15 C14 1.384(5) . ?
C15 C16 1.484(5) . ?
C28 C29 1.322(10) . ?
C28 C27 1.357(10) . ?
C28 H28 0.93 . ?
C27 C26 1.383(8) . ?
C27 H27 0.93 . ?
C26 C25 1.376(8) . ?
C26 H26 0.93 . ?
C25 N5 1.335(7) . ?
C25 C25 1.477(10) 2_667 ?
C29 N5 1.351(8) . ?
C29 H29 0.93 . ?
C21 C22 1.480(6) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.501(7) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C1 C2 1.372(7) . ?
C1 H1 0.93 . ?
C2 C3 1.360(7) . ?
C2 H2 0.93 . ?
C3 C4 1.375(7) . ?
C3 H3 0.93 . ?
C4 C5 1.392(6) . ?
C4 H4 0.93 . ?
C5 C6 1.486(6) . ?
C6 C7 1.389(5) . ?
C10 C9 1.374(5) . ?
C10 H10 0.93 . ?
C9 C8 1.367(7) . ?
C9 H9 0.93 . ?
C8 C7 1.354(6) . ?
C8 H8 0.93 . ?
C7 H7 0.93 . ?
N4 C16 1.336(5) . ?
N4 C20 1.343(5) . ?
C16 C17 1.380(5) . ?
C17 C18 1.374(6) . ?
C17 H17 0.93 . ?
C18 C19 1.344(6) . ?
C18 H18 0.93 . ?
C19 C20 1.368(6) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C11 C12 1.373(6) . ?
C11 H11 0.93 . ?
C12 C13 1.363(6) . ?
C12 H12 0.93 . ?
C13 C14 1.366(6) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?

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
O4 Cd1 O2 87.50(12) . . ?
O4 Cd1 N4 128.08(12) . . ?
O2 Cd1 N4 112.92(11) . . ?
O4 Cd1 N1 97.32(12) . . ?
O2 Cd1 N1 148.02(12) . . ?
N4 Cd1 N1 88.84(12) . . ?
O4 Cd1 N2 78.68(11) . . ?
O2 Cd1 N2 82.84(12) . . ?
N4 Cd1 N2 147.49(12) . . ?
N1 Cd1 N2 67.36(12) . . ?
O4 Cd1 N3 164.32(11) . . ?
O2 Cd1 N3 82.48(11) . . ?
N4 Cd1 N3 67.30(11) . . ?
N1 Cd1 N3 85.12(12) . . ?
N2 Cd1 N3 88.08(11) . . ?
O4 Cd1 O1 78.02(11) . . ?
O2 Cd1 O1 51.19(11) . . ?
N4 Cd1 O1 79.80(11) . . ?
N1 Cd1 O1 160.65(11) . . ?
N2 Cd1 O1 128.72(11) . . ?
N3 Cd1 O1 104.50(11) . . ?
H11W O1W H21W 122.6 . . ?
C21 O1 Cd1 88.3(3) . . ?
C11 N3 C15 117.5(4) . . ?
C11 N3 Cd1 123.6(3) . . ?
C15 N3 Cd1 118.5(3) . . ?
H12W O2W H22W 110.9 . . ?
H13W O3W H23W 109.5 . . ?
C21 O2 Cd1 99.2(3) . . ?
C23 O4 Cd1 102.7(3) . . ?
C5 N1 C1 118.0(4) . . ?
C5 N1 Cd1 119.2(3) . . ?
C1 N1 Cd1 122.7(3) . . ?
C10 N2 C6 118.1(3) . . ?
C10 N2 Cd1 121.6(3) . . ?
C6 N2 Cd1 118.6(3) . . ?
N3 C15 C14 121.8(4) . . ?
N3 C15 C16 116.2(3) . . ?
C14 C15 C16 122.0(4) . . ?
C29 C28 C27 121.6(8) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C27 C26 116.6(8) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
N5 C25 C26 122.2(6) . . ?
N5 C25 C25 117.5(7) . 2_667 ?
C26 C25 C25 120.2(7) . 2_667 ?
C28 C29 N5 123.3(8) . . ?
C28 C29 H29 118.3 . . ?
N5 C29 H29 118.3 . . ?
C25 N5 C29 116.5(6) . . ?
O2 C21 O1 120.6(5) . . ?
O2 C21 C22 119.9(5) . . ?
O1 C21 C22 119.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 O4 122.6(5) . . ?
O3 C23 C24 120.0(5) . . ?
O4 C23 C24 117.4(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C1 C2 123.4(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 116.9(4) . . ?
C4 C5 C6 121.5(4) . . ?
N2 C6 C7 120.9(4) . . ?
N2 C6 C5 116.5(3) . . ?
C7 C6 C5 122.6(4) . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C8 C9 C10 117.9(5) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 120 . . ?
C9 C8 H8 120 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C16 N4 C20 117.8(3) . . ?
C16 N4 Cd1 120.2(3) . . ?
C20 N4 Cd1 122.0(3) . . ?
N4 C16 C17 120.7(4) . . ?
N4 C16 C15 117.1(3) . . ?
C17 C16 C15 122.2(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 118.1(4) . . ?
C18 C19 H19 121 . . ?
C20 C19 H19 121 . . ?
N4 C20 C19 123.8(4) . . ?
N4 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N3 C11 C12 123.7(4) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 H12 121 . . ?
C11 C12 H12 121 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?

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
C11 N3 C15 C14 2.1(6) . . . . ?
Cd1 N3 C15 C14 -170.7(3) . . . . ?
C11 N3 C15 C16 -178.1(4) . . . . ?
Cd1 N3 C15 C16 9.1(4) . . . . ?
C29 C28 C27 C26 3.8(13) . . . . ?
C28 C27 C26 C25 -2.7(10) . . . . ?
C27 C26 C25 N5 0.0(9) . . . . ?
C27 C26 C25 C25 -177.9(6) . . . 2_667 ?
C27 C28 C29 N5 -2.3(14) . . . . ?
C26 C25 N5 C29 1.7(9) . . . . ?
C25 C25 N5 C29 179.6(6) 2_667 . . . ?
C28 C29 N5 C25 -0.6(12) . . . . ?
Cd1 O2 C21 O1 9.2(4) . . . . ?
Cd1 O2 C21 C22 -171.4(4) . . . . ?
Cd1 O1 C21 O2 -8.3(4) . . . . ?
Cd1 O1 C21 C22 172.3(4) . . . . ?
Cd1 O4 C23 O3 -10.5(5) . . . . ?
Cd1 O4 C23 C24 171.5(3) . . . . ?
C5 N1 C1 C2 1.0(7) . . . . ?
Cd1 N1 C1 C2 -176.6(4) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C1 N1 C5 C4 -1.1(6) . . . . ?
Cd1 N1 C5 C4 176.6(3) . . . . ?
C1 N1 C5 C6 179.1(4) . . . . ?
Cd1 N1 C5 C6 -3.3(5) . . . . ?
C3 C4 C5 N1 0.9(7) . . . . ?
C3 C4 C5 C6 -179.2(5) . . . . ?
C10 N2 C6 C7 -1.1(6) . . . . ?
Cd1 N2 C6 C7 164.6(3) . . . . ?
C10 N2 C6 C5 -179.7(4) . . . . ?
Cd1 N2 C6 C5 -14.1(5) . . . . ?
N1 C5 C6 N2 11.5(5) . . . . ?
C4 C5 C6 N2 -168.4(4) . . . . ?
N1 C5 C6 C7 -167.1(4) . . . . ?
C4 C5 C6 C7 13.0(7) . . . . ?
C6 N2 C10 C9 -0.4(7) . . . . ?
Cd1 N2 C10 C9 -165.6(4) . . . . ?
N2 C10 C9 C8 1.2(7) . . . . ?
C10 C9 C8 C7 -0.5(7) . . . . ?
C9 C8 C7 C6 -0.9(7) . . . . ?
N2 C6 C7 C8 1.8(7) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C20 N4 C16 C17 -0.5(6) . . . . ?
Cd1 N4 C16 C17 176.4(3) . . . . ?
C20 N4 C16 C15 179.3(4) . . . . ?
Cd1 N4 C16 C15 -3.8(5) . . . . ?
N3 C15 C16 N4 -3.6(5) . . . . ?
C14 C15 C16 N4 176.2(4) . . . . ?
N3 C15 C16 C17 176.2(4) . . . . ?
C14 C15 C16 C17 -4.0(6) . . . . ?
N4 C16 C17 C18 0.7(7) . . . . ?
C15 C16 C17 C18 -179.1(4) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C17 C18 C19 C20 -1.8(7) . . . . ?
C16 N4 C20 C19 -0.9(7) . . . . ?
Cd1 N4 C20 C19 -177.7(3) . . . . ?
C18 C19 C20 N4 2.0(7) . . . . ?
C15 N3 C11 C12 -0.1(6) . . . . ?
Cd1 N3 C11 C12 172.3(3) . . . . ?
N3 C11 C12 C13 -1.3(7) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
N3 C15 C14 C13 -2.6(6) . . . . ?
C16 C15 C14 C13 177.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O1 0.87 1.97 2.830(5) 171.9 .
O1W H21W O2W 0.99 1.83 2.805(5) 166.6 2_576
O2W H12W O4 0.97 1.86 2.770(5) 154.3 .
O2W H22W O3W 1.04 2.01 2.773(7) 128.5 2_666
O3W H13W O1W 1.03 2.09 2.956(7) 141 2_566
O3W H23W O3 0.96 2.24 2.960(7) 130.6 2_566

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1538395'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_global              
;
PROBLEM: Short Inter D-H..H-D       H6A    ..  H7B     ..       1.75 Ang.
RESPONSE: This error message appears because of the orientation of seven  hydrogen atoms (H6A,H7A, H1A, H10A, H12A, H10B and H13B). Concerning these hydrogens, the electronic density peak regarding these atoms was  first found from the difference Fourier map, so that their position was fixed. Hydrogen H6A is hydrogen bonded to O5W, while H7B is hydrogen  bonded to O6W. Likewise, H10A is hydrogen bonded to O6 and H12A is  hydrogen bonded to O10W. H10B is engaged in a bifurcated hydrogen  bonding to O13W and O5, while H13B is hydrogen bonded to O5 as weel.  These hydrogen bonding interactions keeps H6A and H7B, H10A and H12A and H10B and H13B close to each other. Meanwhile, H1A is without a hydrogen  bonding acceptor, but inspection of their neighbors has revealed that is no problem in assigning their positions. Besides, the water molecules  and acetate anions are engaged in complex hydrogen bonding network giving rise to channels within this crystal structure.
;
_vrf_PLAT417_global_2            
;
PROBLEM: Short Inter D-H..H-D       H1A    ..  H1A     ..       1.90 Ang.
RESPONSE: This error message appears because of the orientation of seven  hydrogen atoms (H6A,H7A, H1A, H10A, H12A, H10B and H13B). Concerning these hydrogens, the electronic density peak regarding these atoms was  first found from the difference Fourier map, so that their position was fixed. Hydrogen H6A is hydrogen bonded to O5W, while H7B is hydrogen  bonded to O6W. Likewise, H10A is hydrogen bonded to O6 and H12A is  hydrogen bonded to O10W. H10B is engaged in a bifurcated hydrogen  bonding to O13W and O5, while H13B is hydrogen bonded to O5 as weel.  These hydrogen bonding interactions keeps H6A and H7B, H10A and H12A and H10B and H13B close to each other. Meanwhile, H1A is without a hydrogen  bonding acceptor, but inspection of their neighbors has revealed that is no problem in assigning their positions. Besides, the water molecules  and acetate anions are engaged in complex hydrogen bonding network giving rise to channels within this crystal structure.
;
_vrf_PLAT420_global              
;
PROBLEM: D-H Without Acceptor       O11W   --  H11A   ...     Please Check
RESPONSE: This error message appears because of the distance between O11W  and O13W (3.47 angstrons). Therefore, while H11B is hydrogen bonded to O12W (D...A 3.03 angstrons), H11A is hydrogen bonded to O13W, although this  interaction (3.47 angstrons) is weaker than that between H11B and O12W. Therefore, there is no problem in assinging their position.
;
# Added during the CSD deposition process: Thursday 16 March 2017 01:10 PM
# end Validation Reply Form



#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C30 H24 N6), 4(C2 H3 O2), 13(H2O)'
_chemical_formula_sum            'C68 H86 N12 O21 Zn2'
_chemical_formula_weight         1538.27

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.6688(15)
_cell_length_b                   13.4856(9)
_cell_length_c                   24.0246(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.012(3)
_cell_angle_gamma                90
_cell_volume                     7406.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2857
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      21.99

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             3224
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, 
version 2008/1, University of Gottingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  1.000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_number            35549
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_ful 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_number_total             13019
_reflns_number_gt                6059
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1182P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13019
_refine_ls_number_parameters     928
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2383
_refine_ls_wR_factor_gt          0.19
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.1566(3) 0.5475(5) 0.2656(3) 0.0563(16) Uani 1 d . .
Zn1 Zn 0.07707(3) 0.72078(6) 0.23188(3) 0.0562(3) Uani 1 d . .
N5 N 0.1015(2) 0.8577(4) 0.2795(2) 0.0615(14) Uani 1 d . .
Zn2 Zn 0.42045(3) 0.67844(6) 0.25503(3) 0.0578(3) Uani 1 d . .
O2W O 0.8613(3) 0.8958(5) 0.9418(2) 0.126(2) Uani 1 d . .
H2A H 0.8566 0.9306 0.9767 0.189 Uiso 1 d . .
H2B H 0.8856 0.8357 0.9418 0.189 Uiso 1 d . .
O3W O 0.1190(3) 0.9022(4) 0.5179(2) 0.1179(19) Uani 1 d . .
H3A H 0.0907 0.9447 0.4908 0.177 Uiso 1 d . .
H3B H 0.1048 0.8409 0.5331 0.177 Uiso 1 d . .
N2 N 0.1486(2) 0.6376(4) 0.2855(2) 0.0567(13) Uani 1 d . .
N6 N 0.1316(2) 0.7965(4) 0.1864(2) 0.0541(13) Uani 1 d . .
C30 C 0.1441(3) 0.7640(5) 0.1372(3) 0.0632(17) Uani 1 d . .
H30 H 0.129 0.7033 0.122 0.076 Uiso 1 calc . .
C29 C 0.1776(3) 0.8159(6) 0.1092(3) 0.0701(19) Uani 1 d . .
H29 H 0.1842 0.7926 0.075 0.084 Uiso 1 calc . .
C27 C 0.1902(3) 0.9384(6) 0.1833(3) 0.076(2) Uani 1 d . .
H27 H 0.206 0.9981 0.1994 0.092 Uiso 1 calc . .
C26 C 0.1550(3) 0.8821(5) 0.2089(3) 0.0560(16) Uani 1 d . .
N4 N -0.0046(2) 0.7782(4) 0.18152(19) 0.0538(12) Uani 1 d . .
C20 C -0.0118(3) 0.8305(5) 0.1331(3) 0.0679(18) Uani 1 d . .
H20 H 0.0205 0.8421 0.1188 0.082 Uiso 1 calc . .
C14 C -0.0830(3) 0.6839(5) 0.2836(3) 0.0705(19) Uani 1 d . .
H14 H -0.1212 0.7046 0.2676 0.085 Uiso 1 calc . .
C13 C -0.0690(3) 0.6312(6) 0.3348(3) 0.079(2) Uani 1 d . .
H13 H -0.0981 0.6152 0.353 0.094 Uiso 1 calc . .
C12 C -0.0124(3) 0.6029(5) 0.3585(3) 0.076(2) Uani 1 d . .
H12 H -0.0019 0.5693 0.3935 0.091 Uiso 1 calc . .
N3 N 0.0147(2) 0.6766(4) 0.2787(2) 0.0606(14) Uani 1 d . .
C32 C 0.5757(3) 0.8049(6) 0.3808(3) 0.082(2) Uani 1 d . .
H32 H 0.583 0.8388 0.4156 0.099 Uiso 1 calc . .
N11 N 0.4193(2) 0.5433(4) 0.3014(2) 0.0615(14) Uani 1 d . .
C44 C 0.3481(3) 0.9659(5) 0.1993(3) 0.0729(19) Uani 1 d . .
H44 H 0.3268 1.0114 0.2147 0.088 Uiso 1 calc . .
N10 N 0.3747(2) 0.7631(4) 0.3058(2) 0.0621(14) Uani 1 d . .
C9 C 0.2275(3) 0.6093(6) 0.3677(3) 0.074(2) Uani 1 d . .
H9 H 0.2507 0.6324 0.4027 0.089 Uiso 1 calc . .
N1 N 0.0751(2) 0.5849(4) 0.1855(2) 0.0569(13) Uani 1 d . .
C28 C 0.2011(3) 0.9028(6) 0.1328(3) 0.082(2) Uani 1 d . .
H28 H 0.2248 0.9391 0.1149 0.099 Uiso 1 calc . .
C16 C -0.0517(3) 0.7612(5) 0.2020(2) 0.0546(15) Uani 1 d . .
C15 C -0.0400(3) 0.7050(4) 0.2569(3) 0.0537(15) Uani 1 d . .
C36 C 0.5336(3) 0.6483(4) 0.2234(3) 0.0570(16) Uani 1 d . .
N7 N 0.5072(2) 0.7268(4) 0.3033(2) 0.0603(14) Uani 1 d . .
N12 N 0.3418(2) 0.6037(4) 0.2046(2) 0.0626(14) Uani 1 d . .
N9 N 0.3987(2) 0.8143(4) 0.2073(2) 0.0587(13) Uani 1 d . .
C45 C 0.3665(3) 0.8792(5) 0.2283(2) 0.0556(16) Uani 1 d . .
C46 C 0.3533(3) 0.8497(5) 0.2829(3) 0.0580(16) Uani 1 d . .
C7 C 0.2010(3) 0.4856(5) 0.2962(3) 0.075(2) Uani 1 d . .
H7 H 0.2068 0.4232 0.2822 0.09 Uiso 1 calc . .
C8 C 0.2362(3) 0.5193(7) 0.3479(3) 0.085(2) Uani 1 d . .
H8 H 0.2661 0.4792 0.3691 0.102 Uiso 1 calc . .
C5 C 0.1154(3) 0.5176(5) 0.2101(3) 0.0583(16) Uani 1 d . .
C4 C 0.1186(3) 0.4265(5) 0.1837(3) 0.0727(19) Uani 1 d . .
H4 H 0.147 0.3804 0.2011 0.087 Uiso 1 calc . .
C3 C 0.0796(3) 0.4052(6) 0.1317(3) 0.079(2) Uani 1 d . .
H3 H 0.081 0.3441 0.114 0.095 Uiso 1 calc . .
C2 C 0.0388(3) 0.4744(6) 0.1061(3) 0.076(2) Uani 1 d . .
H2 H 0.0129 0.4621 0.0705 0.091 Uiso 1 calc . .
C1 C 0.0371(3) 0.5637(5) 0.1349(3) 0.0702(19) Uani 1 d . .
H1 H 0.0086 0.6101 0.1185 0.084 Uiso 1 calc . .
C23 C 0.1468(4) 1.0236(6) 0.3416(3) 0.095(2) Uani 1 d . .
H23 H 0.1626 1.0793 0.3628 0.114 Uiso 1 calc . .
C22 C 0.1075(4) 0.9669(6) 0.3582(3) 0.083(2) Uani 1 d . .
H22 H 0.095 0.984 0.3905 0.099 Uiso 1 calc . .
C21 C 0.0860(3) 0.8837(6) 0.3272(3) 0.081(2) Uani 1 d . .
H21 H 0.0597 0.8438 0.3398 0.097 Uiso 1 calc . .
C19 C -0.0658(3) 0.8685(6) 0.1030(3) 0.079(2) Uani 1 d . .
H19 H -0.0697 0.9042 0.0691 0.094 Uiso 1 calc . .
C18 C -0.1127(3) 0.8521(6) 0.1244(3) 0.088(2) Uani 1 d . .
H18 H -0.1492 0.8773 0.1055 0.106 Uiso 1 calc . .
C17 C -0.1058(3) 0.7971(6) 0.1750(3) 0.078(2) Uani 1 d . .
H17 H -0.1376 0.7851 0.19 0.094 Uiso 1 calc . .
C11 C 0.0279(3) 0.6254(5) 0.3293(3) 0.075(2) Uani 1 d . .
H11 H 0.0663 0.605 0.3446 0.09 Uiso 1 calc . .
O13W O 0.4480(4) 0.7664(9) 0.0283(5) 0.273(6) Uani 1 d . .
H13A H 0.45 0.8368 0.0211 0.41 Uiso 1 d . .
H13B H 0.4095 0.7487 0.0315 0.41 Uiso 1 d . .
N8 N 0.4764(2) 0.6249(4) 0.2043(2) 0.0596(13) Uani 1 d . .
C39 C 0.4966(4) 0.5428(6) 0.1238(3) 0.083(2) Uani 1 d . .
H39 H 0.4832 0.5055 0.0904 0.1 Uiso 1 calc . .
C38 C 0.5542(3) 0.5691(6) 0.1429(3) 0.080(2) Uani 1 d . .
H38 H 0.5806 0.5508 0.122 0.096 Uiso 1 calc . .
C37 C 0.5727(3) 0.6221(6) 0.1922(3) 0.0722(19) Uani 1 d . .
H37 H 0.6117 0.6408 0.205 0.087 Uiso 1 calc . .
C33 C 0.6199(4) 0.7833(6) 0.3563(3) 0.089(2) Uani 1 d . .
H33 H 0.6581 0.8018 0.3743 0.106 Uiso 1 calc . .
C34 C 0.6072(3) 0.7332(6) 0.3043(3) 0.079(2) Uani 1 d . .
H34 H 0.6369 0.7185 0.2866 0.095 Uiso 1 calc . .
C60 C 0.3061(3) 0.6363(6) 0.1558(3) 0.076(2) Uani 1 d . .
H60 H 0.3137 0.6979 0.1418 0.092 Uiso 1 calc . .
C59 C 0.2591(3) 0.5842(7) 0.1253(3) 0.086(2) Uani 1 d . .
H59 H 0.2347 0.6095 0.0915 0.104 Uiso 1 calc . .
C58 C 0.2488(4) 0.4931(8) 0.1460(4) 0.099(3) Uani 1 d . .
H58 H 0.2175 0.4549 0.1257 0.119 Uiso 1 calc . .
C57 C 0.2842(4) 0.4584(6) 0.1962(3) 0.088(2) Uani 1 d . .
H57 H 0.2766 0.3973 0.2107 0.106 Uiso 1 calc . .
C56 C 0.3318(3) 0.5147(5) 0.2256(3) 0.0643(18) Uani 1 d . .
C55 C 0.3737(3) 0.4816(5) 0.2801(3) 0.0647(18) Uani 1 d . .
C54 C 0.3668(4) 0.3956(6) 0.3074(3) 0.086(2) Uani 1 d . .
H54 H 0.3349 0.3546 0.2923 0.104 Uiso 1 calc . .
C53 C 0.4065(4) 0.3707(6) 0.3568(4) 0.097(3) Uani 1 d . .
H53 H 0.4009 0.3137 0.3765 0.117 Uiso 1 calc . .
C52 C 0.4540(4) 0.4274(6) 0.3776(3) 0.089(2) Uani 1 d . .
H52 H 0.4831 0.4082 0.4099 0.106 Uiso 1 calc . .
C51 C 0.4582(3) 0.5164(6) 0.3491(3) 0.078(2) Uani 1 d . .
H51 H 0.4896 0.5584 0.3643 0.093 Uiso 1 calc . .
C43 C 0.3606(4) 0.9863(6) 0.1478(3) 0.086(2) Uani 1 d . .
H43 H 0.3469 1.0441 0.1276 0.104 Uiso 1 calc . .
C42 C 0.3934(3) 0.9206(6) 0.1271(3) 0.074(2) Uani 1 d . .
H42 H 0.4033 0.9335 0.0927 0.089 Uiso 1 calc . .
C41 C 0.4118(3) 0.8353(5) 0.1568(3) 0.0671(18) Uani 1 d . .
H41 H 0.434 0.7903 0.1421 0.081 Uiso 1 calc . .
C50 C 0.3646(3) 0.7351(6) 0.3562(3) 0.0722(19) Uani 1 d . .
H50 H 0.3791 0.6742 0.3718 0.087 Uiso 1 calc . .
C49 C 0.3342(3) 0.7916(6) 0.3852(3) 0.082(2) Uani 1 d . .
H49 H 0.3285 0.7704 0.4202 0.098 Uiso 1 calc . .
C48 C 0.3126(3) 0.8784(7) 0.3623(3) 0.094(3) Uani 1 d . .
H48 H 0.2916 0.9182 0.3816 0.113 Uiso 1 calc . .
C47 C 0.3212(3) 0.9095(6) 0.3102(3) 0.085(2) Uani 1 d . .
H47 H 0.3057 0.9694 0.2939 0.102 Uiso 1 calc . .
O2 O 0.2796(3) 0.1410(5) 0.2558(3) 0.137(3) Uani 1 d . .
C61 C 0.2587(4) 0.2002(7) 0.2926(3) 0.142(4) Uani 1 d . .
O1 O 0.2221(3) 0.2606(5) 0.2576(3) 0.137(3) Uani 1 d . .
C62 C 0.2687(5) 0.2071(10) 0.3568(3) 0.172(6) Uani 1 d . .
H62A H 0.2965 0.1576 0.3751 0.258 Uiso 1 calc . .
H62B H 0.2837 0.2717 0.3697 0.258 Uiso 1 calc . .
H62C H 0.2325 0.1966 0.3668 0.258 Uiso 1 calc . .
C25 C 0.1407(3) 0.9151(5) 0.2626(2) 0.0580(16) Uani 1 d . .
C35 C 0.5500(3) 0.7052(5) 0.2786(3) 0.0572(16) Uani 1 d . .
C31 C 0.5199(3) 0.7757(5) 0.3533(3) 0.077(2) Uani 1 d . .
H31 H 0.4898 0.7906 0.3701 0.093 Uiso 1 calc . .
C24 C 0.1632(3) 0.9979(5) 0.2927(3) 0.084(2) Uani 1 d . .
H24 H 0.1898 1.0371 0.2802 0.1 Uiso 1 calc . .
C40 C 0.4591(3) 0.5731(5) 0.1557(3) 0.0705(19) Uani 1 d . .
H40 H 0.4198 0.5565 0.1427 0.085 Uiso 1 calc . .
C10 C 0.1838(3) 0.6658(6) 0.3352(3) 0.0685(19) Uani 1 d . .
H10 H 0.1782 0.7286 0.3488 0.082 Uiso 1 calc . .
O1W O 0.9501(3) 0.0473(5) 0.9695(3) 0.132(2) Uani 1 d . .
H1A H 0.9922 0.0471 0.9695 0.197 Uiso 1 d . .
H1B H 0.9312 -0.014 0.9503 0.197 Uiso 1 d . .
O4W O 0.0346(3) 0.7455(6) 0.0082(3) 0.166(3) Uani 1 d . .
H4A H -0.0077 0.7448 0.0086 0.248 Uiso 1 d . .
H4B H 0.0578 0.8047 0.0059 0.248 Uiso 1 d . .
O5W O 0.2847(3) 0.7651(5) 0.0311(3) 0.131(2) Uani 1 d . .
H5A H 0.3053 0.7225 0.009 0.196 Uiso 1 d . .
H5B H 0.2858 0.8369 0.0243 0.196 Uiso 1 d . .
O8 O 0.9193(3) 0.7329(5) 0.9852(3) 0.1140(19) Uani 1 d . .
O7 O 0.9257(3) 0.5837(5) 1.0229(3) 0.125(2) Uani 1 d . .
C67 C 0.8983(5) 0.6571(8) 1.0029(4) 0.104(3) Uani 1 d . .
C68 C 0.8333(4) 0.6583(9) 1.0011(5) 0.151(4) Uani 1 d . .
H68A H 0.8162 0.7196 0.9846 0.226 Uiso 1 calc . .
H68B H 0.814 0.6039 0.978 0.226 Uiso 1 calc . .
H68C H 0.8288 0.652 1.0395 0.226 Uiso 1 calc . .
O4 O 0.2954(4) 0.9579(7) -0.0008(3) 0.162(3) Uani 1 d . .
O3 O 0.2029(4) 1.0164(9) -0.0037(5) 0.208(5) Uani 1 d . .
C63 C 0.2594(7) 1.0331(10) -0.0005(6) 0.217(8) Uani 1 d . .
C64 C 0.2924(7) 1.1322(10) 0.0011(5) 0.229(8) Uani 1 d . .
H64A H 0.266 1.1863 0.0013 0.343 Uiso 1 calc . .
H64B H 0.3241 1.1349 0.0353 0.343 Uiso 1 calc . .
H64C H 0.3074 1.1371 -0.0322 0.343 Uiso 1 calc . .
O6 O 0.3954(4) 0.4835(8) -0.0087(3) 0.197(4) Uani 1 d . .
O5 O 0.3692(5) 0.6346(12) 0.0288(5) 0.263(8) Uani 1 d . .
C65 C 0.3585(7) 0.5356(14) 0.0089(7) 0.258(11) Uani 1 d . .
C66 C 0.2991(6) 0.4809(10) 0.0003(5) 0.192(6) Uani 1 d . .
H66A H 0.2724 0.522 0.0139 0.288 Uiso 1 calc . .
H66B H 0.2831 0.467 -0.0399 0.288 Uiso 1 calc . .
H66C H 0.3051 0.4198 0.0215 0.288 Uiso 1 calc . .
O6W O 0.1874(4) 0.6963(6) -0.0451(3) 0.172(3) Uani 1 d . .
H6A H 0.2082 0.7422 -0.0153 0.258 Uiso 1 d . .
H6B H 0.1654 0.6369 -0.0374 0.258 Uiso 1 d . .
O7W O 0.1273(3) 0.8780(8) -0.0492(3) 0.195(4) Uani 1 d . .
H7A H 0.1497 0.9222 -0.0181 0.292 Uiso 1 d . .
H7B H 0.1434 0.8092 -0.0419 0.292 Uiso 1 d . .
O8W O 0.2394(4) 0.2062(8) 0.1480(3) 0.215(4) Uani 1 d . .
H8A H 0.232 0.2587 0.1745 0.323 Uiso 1 d . .
H8B H 0.2087 0.1611 0.125 0.323 Uiso 1 d . .
O9W O 0.3985(5) 0.9451(10) -0.0256(3) 0.282(7) Uani 1 d . .
H9A H 0.3564 0.9458 -0.0259 0.423 Uiso 1 d . .
H9B H 0.4209 0.9875 0.0063 0.423 Uiso 1 d . .
O10W O 0.4800(6) 0.6244(10) -0.0275(5) 0.312(7) Uani 1 d . .
H10A H 0.5234 0.5954 -0.0187 0.468 Uiso 1 d . .
H10B H 0.4643 0.6633 0.0004 0.468 Uiso 1 d . .
O11W O 0.4441(7) 1.1152(11) 0.0209(4) 0.340(8) Uani 1 d . .
H11A H 0.4862 1.1157 0.0211 0.51 Uiso 1 d . .
H11B H 0.4299 1.1851 0.0198 0.51 Uiso 1 d . .
O12W O 0.6026(9) 0.6947(14) 0.0411(5) 0.522(17) Uani 1 d . .
H12A H 0.5624 0.694 0.0421 0.782 Uiso 1 d . .
H12B H 0.6184 0.6246 0.0423 0.782 Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C6 N2 1.337(7) . ?
C6 C7 1.394(8) . ?
C6 C5 1.490(9) . ?
Zn1 N1 2.139(5) . ?
Zn1 N4 2.141(5) . ?
Zn1 N6 2.153(5) . ?
Zn1 N2 2.157(5) . ?
Zn1 N3 2.158(5) . ?
Zn1 N5 2.170(5) . ?
N5 C21 1.339(8) . ?
N5 C25 1.349(8) . ?
Zn2 N11 2.140(5) . ?
Zn2 N8 2.145(5) . ?
Zn2 N9 2.152(5) . ?
Zn2 N10 2.156(5) . ?
Zn2 N7 2.181(5) . ?
Zn2 N12 2.187(5) . ?
O2W H2A 0.9932 . ?
O2W H2B 0.9923 . ?
O3W H3A 0.9879 . ?
O3W H3B 0.9956 . ?
N2 C10 1.323(8) . ?
N6 C26 1.333(7) . ?
N6 C30 1.362(7) . ?
C30 C29 1.358(9) . ?
C30 H30 0.93 . ?
C29 C28 1.357(9) . ?
C29 H29 0.93 . ?
C27 C26 1.382(8) . ?
C27 C28 1.390(9) . ?
C27 H27 0.93 . ?
C26 C25 1.484(8) . ?
N4 C20 1.334(7) . ?
N4 C16 1.350(7) . ?
C20 C19 1.392(9) . ?
C20 H20 0.93 . ?
C14 C15 1.366(8) . ?
C14 C13 1.384(9) . ?
C14 H14 0.93 . ?
C13 C12 1.368(9) . ?
C13 H13 0.93 . ?
C12 C11 1.358(8) . ?
C12 H12 0.93 . ?
N3 C15 1.321(7) . ?
N3 C11 1.362(7) . ?
C32 C33 1.359(10) . ?
C32 C31 1.371(9) . ?
C32 H32 0.93 . ?
N11 C51 1.322(8) . ?
N11 C55 1.352(8) . ?
C44 C43 1.372(9) . ?
C44 C45 1.373(8) . ?
C44 H44 0.93 . ?
N10 C46 1.334(8) . ?
N10 C50 1.347(7) . ?
C9 C8 1.339(10) . ?
C9 C10 1.357(9) . ?
C9 H9 0.93 . ?
N1 C5 1.338(7) . ?
N1 C1 1.342(8) . ?
C28 H28 0.93 . ?
C16 C17 1.366(9) . ?
C16 C15 1.484(8) . ?
C36 N8 1.349(7) . ?
C36 C37 1.379(8) . ?
C36 C35 1.493(8) . ?
N7 C35 1.332(7) . ?
N7 C31 1.333(8) . ?
N12 C60 1.329(8) . ?
N12 C56 1.346(8) . ?
N9 C45 1.341(7) . ?
N9 C41 1.359(7) . ?
C45 C46 1.479(8) . ?
C46 C47 1.384(9) . ?
C7 C8 1.380(10) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C5 C4 1.393(9) . ?
C4 C3 1.379(9) . ?
C4 H4 0.93 . ?
C3 C2 1.369(9) . ?
C3 H3 0.93 . ?
C2 C1 1.394(9) . ?
C2 H2 0.93 . ?
C1 H1 0.93 . ?
C23 C22 1.340(10) . ?
C23 C24 1.374(9) . ?
C23 H23 0.93 . ?
C22 C21 1.370(10) . ?
C22 H22 0.93 . ?
C21 H21 0.93 . ?
C19 C18 1.356(9) . ?
C19 H19 0.93 . ?
C18 C17 1.396(9) . ?
C18 H18 0.93 . ?
C17 H17 0.93 . ?
C11 H11 0.93 . ?
O13W H13A 0.968 . ?
O13W H13B 0.9634 . ?
N8 C40 1.330(7) . ?
C39 C38 1.368(9) . ?
C39 C40 1.375(9) . ?
C39 H39 0.93 . ?
C38 C37 1.356(9) . ?
C38 H38 0.93 . ?
C37 H37 0.93 . ?
C33 C34 1.384(10) . ?
C33 H33 0.93 . ?
C34 C35 1.388(9) . ?
C34 H34 0.93 . ?
C60 C59 1.359(10) . ?
C60 H60 0.93 . ?
C59 C58 1.371(11) . ?
C59 H59 0.93 . ?
C58 C57 1.360(11) . ?
C58 H58 0.93 . ?
C57 C56 1.391(9) . ?
C57 H57 0.93 . ?
C56 C55 1.493(9) . ?
C55 C54 1.364(9) . ?
C54 C53 1.351(10) . ?
C54 H54 0.93 . ?
C53 C52 1.346(11) . ?
C53 H53 0.93 . ?
C52 C51 1.399(10) . ?
C52 H52 0.93 . ?
C51 H51 0.93 . ?
C43 C42 1.356(10) . ?
C43 H43 0.93 . ?
C42 C41 1.365(9) . ?
C42 H42 0.93 . ?
C41 H41 0.93 . ?
C50 C49 1.359(9) . ?
C50 H50 0.93 . ?
C49 C48 1.337(10) . ?
C49 H49 0.93 . ?
C48 C47 1.385(10) . ?
C48 H48 0.93 . ?
C47 H47 0.93 . ?
O2 C61 1.374(10) . ?
C61 O1 1.320(10) . ?
C61 C62 1.503(2) . ?
C62 H62A 0.96 . ?
C62 H62B 0.96 . ?
C62 H62C 0.96 . ?
C25 C24 1.362(9) . ?
C31 H31 0.93 . ?
C24 H24 0.93 . ?
C40 H40 0.93 . ?
C10 H10 0.93 . ?
O1W H1A 0.9943 . ?
O1W H1B 0.9953 . ?
O4W H4A 1.0034 . ?
O4W H4B 0.9785 . ?
O5W H5A 0.9922 . ?
O5W H5B 0.984 . ?
O8 C67 1.257(10) . ?
O7 C67 1.212(10) . ?
C67 C68 1.529(13) . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
O4 C63 1.327(13) . ?
O3 C63 1.339(13) . ?
C63 C64 1.544(9) . ?
C64 H64A 0.96 . ?
C64 H64B 0.96 . ?
C64 H64C 0.96 . ?
O6 C65 1.275(12) . ?
O5 C65 1.420(15) . ?
C65 C66 1.553(15) . ?
C66 H66A 0.96 . ?
C66 H66B 0.96 . ?
C66 H66C 0.96 . ?
O6W H6A 0.9758 . ?
O6W H6B 0.9994 . ?
O7W H7A 0.9933 . ?
O7W H7B 1.0015 . ?
O8W H8A 0.9961 . ?
O8W H8B 0.9969 . ?
O9W H9A 0.9943 . ?
O9W H9B 0.9926 . ?
O10W H10A 1.0679 . ?
O10W H10B 0.9957 . ?
O11W H11A 0.9942 . ?
O11W H11B 0.9988 . ?
O12W H12A 0.9586 . ?
O12W H12B 1.0134 . ?

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
N2 C6 C7 120.9(6) . . ?
N2 C6 C5 116.4(6) . . ?
C7 C6 C5 122.7(6) . . ?
N1 Zn1 N4 96.94(19) . . ?
N1 Zn1 N6 94.37(18) . . ?
N4 Zn1 N6 96.54(18) . . ?
N1 Zn1 N2 76.89(19) . . ?
N4 Zn1 N2 168.25(19) . . ?
N6 Zn1 N2 93.92(18) . . ?
N1 Zn1 N3 96.30(19) . . ?
N4 Zn1 N3 75.86(19) . . ?
N6 Zn1 N3 167.6(2) . . ?
N2 Zn1 N3 94.71(19) . . ?
N1 Zn1 N5 165.99(19) . . ?
N4 Zn1 N5 93.93(18) . . ?
N6 Zn1 N5 75.57(19) . . ?
N2 Zn1 N5 93.84(19) . . ?
N3 Zn1 N5 94.9(2) . . ?
C21 N5 C25 118.1(6) . . ?
C21 N5 Zn1 125.4(5) . . ?
C25 N5 Zn1 116.1(4) . . ?
N11 Zn2 N8 95.87(19) . . ?
N11 Zn2 N9 165.6(2) . . ?
N8 Zn2 N9 94.71(19) . . ?
N11 Zn2 N10 94.6(2) . . ?
N8 Zn2 N10 167.1(2) . . ?
N9 Zn2 N10 76.4(2) . . ?
N11 Zn2 N7 96.6(2) . . ?
N8 Zn2 N7 76.6(2) . . ?
N9 Zn2 N7 95.26(19) . . ?
N10 Zn2 N7 94.7(2) . . ?
N11 Zn2 N12 76.8(2) . . ?
N8 Zn2 N12 95.29(19) . . ?
N9 Zn2 N12 92.6(2) . . ?
N10 Zn2 N12 94.45(19) . . ?
N7 Zn2 N12 169.1(2) . . ?
H2A O2W H2B 125.3 . . ?
H3A O3W H3B 119.2 . . ?
C10 N2 C6 118.0(6) . . ?
C10 N2 Zn1 127.1(5) . . ?
C6 N2 Zn1 114.9(4) . . ?
C26 N6 C30 118.0(5) . . ?
C26 N6 Zn1 116.5(4) . . ?
C30 N6 Zn1 125.6(4) . . ?
C29 C30 N6 123.4(7) . . ?
C29 C30 H30 118.3 . . ?
N6 C30 H30 118.3 . . ?
C28 C29 C30 117.8(6) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C26 C27 C28 117.9(7) . . ?
C26 C27 H27 121 . . ?
C28 C27 H27 121 . . ?
N6 C26 C27 122.0(6) . . ?
N6 C26 C25 116.6(6) . . ?
C27 C26 C25 121.4(6) . . ?
C20 N4 C16 118.4(6) . . ?
C20 N4 Zn1 125.3(4) . . ?
C16 N4 Zn1 116.2(4) . . ?
N4 C20 C19 122.7(6) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C11 C12 C13 117.8(7) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C15 N3 C11 118.4(5) . . ?
C15 N3 Zn1 116.5(4) . . ?
C11 N3 Zn1 125.1(5) . . ?
C33 C32 C31 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C51 N11 C55 117.9(6) . . ?
C51 N11 Zn2 125.7(5) . . ?
C55 N11 Zn2 116.3(4) . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 N10 C50 118.6(6) . . ?
C46 N10 Zn2 115.0(4) . . ?
C50 N10 Zn2 126.3(5) . . ?
C8 C9 C10 118.0(7) . . ?
C8 C9 H9 121 . . ?
C10 C9 H9 121 . . ?
C5 N1 C1 119.2(6) . . ?
C5 N1 Zn1 115.8(4) . . ?
C1 N1 Zn1 125.0(5) . . ?
C29 C28 C27 120.9(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N4 C16 C17 121.9(6) . . ?
N4 C16 C15 115.4(5) . . ?
C17 C16 C15 122.6(6) . . ?
N3 C15 C14 121.8(6) . . ?
N3 C15 C16 116.0(5) . . ?
C14 C15 C16 122.3(6) . . ?
N8 C36 C37 120.6(6) . . ?
N8 C36 C35 115.5(6) . . ?
C37 C36 C35 123.9(6) . . ?
C35 N7 C31 119.3(6) . . ?
C35 N7 Zn2 114.6(4) . . ?
C31 N7 Zn2 126.1(5) . . ?
C60 N12 C56 119.5(6) . . ?
C60 N12 Zn2 126.2(5) . . ?
C56 N12 Zn2 114.2(5) . . ?
C45 N9 C41 118.9(5) . . ?
C45 N9 Zn2 115.9(4) . . ?
C41 N9 Zn2 125.0(5) . . ?
N9 C45 C44 120.1(6) . . ?
N9 C45 C46 115.4(6) . . ?
C44 C45 C46 124.5(6) . . ?
N10 C46 C47 120.8(6) . . ?
N10 C46 C45 117.1(6) . . ?
C47 C46 C45 122.1(7) . . ?
C8 C7 C6 118.3(7) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N1 C5 C4 121.0(6) . . ?
N1 C5 C6 115.9(6) . . ?
C4 C5 C6 123.0(6) . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
N1 C1 C2 122.3(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C22 C23 C24 118.8(8) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N5 C21 C22 122.2(7) . . ?
N5 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C18 C19 C20 118.3(7) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C16 C17 C18 119.1(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C12 C11 N3 123.1(7) . . ?
C12 C11 H11 118.5 . . ?
N3 C11 H11 118.5 . . ?
H13A O13W H13B 110.5 . . ?
C40 N8 C36 118.4(6) . . ?
C40 N8 Zn2 125.5(4) . . ?
C36 N8 Zn2 116.1(4) . . ?
C38 C39 C40 117.8(7) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
C37 C38 C39 119.8(7) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C32 C33 C34 119.0(7) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N12 C60 C59 123.2(8) . . ?
N12 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C60 C59 C58 117.8(8) . . ?
C60 C59 H59 121.1 . . ?
C58 C59 H59 121.1 . . ?
C57 C58 C59 120.2(8) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C57 C56 119.6(8) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
N12 C56 C57 119.6(7) . . ?
N12 C56 C55 117.0(6) . . ?
C57 C56 C55 123.3(7) . . ?
N11 C55 C54 121.7(7) . . ?
N11 C55 C56 115.6(6) . . ?
C54 C55 C56 122.7(7) . . ?
C53 C54 C55 119.4(8) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C52 C53 C54 120.6(8) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C52 C51 117.7(7) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
N11 C51 C52 122.5(7) . . ?
N11 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C42 C43 C44 118.6(7) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C43 C42 C41 119.6(7) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
N9 C41 C42 121.8(7) . . ?
N9 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
N10 C50 C49 123.0(7) . . ?
N10 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
C48 C49 C50 118.5(7) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C48 C47 120.4(7) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C46 C47 C48 118.7(7) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
O1 C61 O2 103.6(7) . . ?
O1 C61 C62 121.2(10) . . ?
O2 C61 C62 135.1(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N5 C25 C24 121.0(6) . . ?
N5 C25 C26 114.8(6) . . ?
C24 C25 C26 124.2(6) . . ?
N7 C35 C34 120.6(6) . . ?
N7 C35 C36 117.1(6) . . ?
C34 C35 C36 122.3(6) . . ?
N7 C31 C32 122.8(7) . . ?
N7 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C25 C24 C23 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N8 C40 C39 123.3(7) . . ?
N8 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
N2 C10 C9 124.5(7) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
H1A O1W H1B 109.2 . . ?
H4A O4W H4B 125.8 . . ?
H5A O5W H5B 116.2 . . ?
O7 C67 O8 125.5(11) . . ?
O7 C67 C68 116.8(10) . . ?
O8 C67 C68 117.7(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O4 C63 O3 120.3(13) . . ?
O4 C63 C64 109.9(13) . . ?
O3 C63 C64 129.7(15) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O6 C65 O5 123.4(15) . . ?
O6 C65 C66 111.7(15) . . ?
O5 C65 C66 124.7(13) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H6A O6W H6B 124.1 . . ?
H7A O7W H7B 108.7 . . ?
H8A O8W H8B 124.5 . . ?
H9A O9W H9B 109.5 . . ?
H10A O10W H10B 124.6 . . ?
H11A O11W H11B 109 . . ?
H12A O12W H12B 110.6 . . ?

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
C7 C6 N2 C10 -0.4(9) . . . . ?
C5 C6 N2 C10 178.8(5) . . . . ?
C7 C6 N2 Zn1 -179.5(5) . . . . ?
C5 C6 N2 Zn1 -0.3(6) . . . . ?
C26 N6 C30 C29 -2.0(9) . . . . ?
Zn1 N6 C30 C29 178.1(5) . . . . ?
N6 C30 C29 C28 2.2(10) . . . . ?
C30 N6 C26 C27 1.0(9) . . . . ?
Zn1 N6 C26 C27 -179.1(5) . . . . ?
C30 N6 C26 C25 -179.8(5) . . . . ?
Zn1 N6 C26 C25 0.1(7) . . . . ?
C28 C27 C26 N6 -0.2(10) . . . . ?
C28 C27 C26 C25 -179.4(6) . . . . ?
C16 N4 C20 C19 0.3(9) . . . . ?
Zn1 N4 C20 C19 -178.0(5) . . . . ?
C15 C14 C13 C12 1.3(11) . . . . ?
C14 C13 C12 C11 -2.0(11) . . . . ?
C30 C29 C28 C27 -1.3(11) . . . . ?
C26 C27 C28 C29 0.4(11) . . . . ?
C20 N4 C16 C17 -1.0(9) . . . . ?
Zn1 N4 C16 C17 177.5(5) . . . . ?
C20 N4 C16 C15 -178.3(5) . . . . ?
Zn1 N4 C16 C15 0.2(6) . . . . ?
C11 N3 C15 C14 -0.5(9) . . . . ?
Zn1 N3 C15 C14 -178.1(5) . . . . ?
C11 N3 C15 C16 179.5(6) . . . . ?
Zn1 N3 C15 C16 1.9(7) . . . . ?
C13 C14 C15 N3 0.0(10) . . . . ?
C13 C14 C15 C16 -180.0(6) . . . . ?
N4 C16 C15 N3 -1.4(8) . . . . ?
C17 C16 C15 N3 -178.7(6) . . . . ?
N4 C16 C15 C14 178.6(6) . . . . ?
C17 C16 C15 C14 1.3(10) . . . . ?
C41 N9 C45 C44 -0.8(9) . . . . ?
Zn2 N9 C45 C44 -176.8(5) . . . . ?
C41 N9 C45 C46 178.9(5) . . . . ?
Zn2 N9 C45 C46 2.9(7) . . . . ?
C43 C44 C45 N9 1.9(10) . . . . ?
C43 C44 C45 C46 -177.8(6) . . . . ?
C50 N10 C46 C47 -0.1(9) . . . . ?
Zn2 N10 C46 C47 177.7(5) . . . . ?
C50 N10 C46 C45 178.5(5) . . . . ?
Zn2 N10 C46 C45 -3.8(7) . . . . ?
N9 C45 C46 N10 0.6(8) . . . . ?
C44 C45 C46 N10 -179.7(6) . . . . ?
N9 C45 C46 C47 179.2(6) . . . . ?
C44 C45 C46 C47 -1.1(10) . . . . ?
N2 C6 C7 C8 0.5(10) . . . . ?
C5 C6 C7 C8 -178.6(6) . . . . ?
C10 C9 C8 C7 -0.7(11) . . . . ?
C6 C7 C8 C9 0.0(11) . . . . ?
C1 N1 C5 C4 0.6(9) . . . . ?
Zn1 N1 C5 C4 -179.6(5) . . . . ?
C1 N1 C5 C6 178.9(5) . . . . ?
Zn1 N1 C5 C6 -1.3(6) . . . . ?
N2 C6 C5 N1 1.1(8) . . . . ?
C7 C6 C5 N1 -179.8(6) . . . . ?
N2 C6 C5 C4 179.3(5) . . . . ?
C7 C6 C5 C4 -1.6(9) . . . . ?
N1 C5 C4 C3 -0.4(10) . . . . ?
C6 C5 C4 C3 -178.6(6) . . . . ?
C5 C4 C3 C2 1.1(10) . . . . ?
C4 C3 C2 C1 -1.9(11) . . . . ?
C5 N1 C1 C2 -1.5(9) . . . . ?
Zn1 N1 C1 C2 178.7(5) . . . . ?
C3 C2 C1 N1 2.2(10) . . . . ?
C24 C23 C22 C21 1.8(12) . . . . ?
C25 N5 C21 C22 1.4(10) . . . . ?
Zn1 N5 C21 C22 173.7(5) . . . . ?
C23 C22 C21 N5 -1.9(12) . . . . ?
N4 C20 C19 C18 0.6(11) . . . . ?
C20 C19 C18 C17 -0.8(11) . . . . ?
N4 C16 C17 C18 0.7(10) . . . . ?
C15 C16 C17 C18 177.8(6) . . . . ?
C19 C18 C17 C16 0.2(12) . . . . ?
C13 C12 C11 N3 1.6(11) . . . . ?
C15 N3 C11 C12 -0.3(10) . . . . ?
Zn1 N3 C11 C12 177.1(5) . . . . ?
C37 C36 N8 C40 2.3(9) . . . . ?
C35 C36 N8 C40 -179.2(5) . . . . ?
C37 C36 N8 Zn2 -176.4(5) . . . . ?
C35 C36 N8 Zn2 2.1(7) . . . . ?
C40 C39 C38 C37 1.0(12) . . . . ?
C39 C38 C37 C36 0.7(11) . . . . ?
N8 C36 C37 C38 -2.5(10) . . . . ?
C35 C36 C37 C38 179.2(6) . . . . ?
C31 C32 C33 C34 0.5(12) . . . . ?
C32 C33 C34 C35 -0.8(12) . . . . ?
C56 N12 C60 C59 0.2(10) . . . . ?
Zn2 N12 C60 C59 177.3(5) . . . . ?
N12 C60 C59 C58 -0.7(11) . . . . ?
C60 C59 C58 C57 1.5(12) . . . . ?
C59 C58 C57 C56 -1.7(12) . . . . ?
C60 N12 C56 C57 -0.4(9) . . . . ?
Zn2 N12 C56 C57 -177.8(5) . . . . ?
C60 N12 C56 C55 179.3(6) . . . . ?
Zn2 N12 C56 C55 1.9(7) . . . . ?
C58 C57 C56 N12 1.1(11) . . . . ?
C58 C57 C56 C55 -178.6(7) . . . . ?
C51 N11 C55 C54 1.8(9) . . . . ?
Zn2 N11 C55 C54 -176.8(5) . . . . ?
C51 N11 C55 C56 -178.8(6) . . . . ?
Zn2 N11 C55 C56 2.6(7) . . . . ?
N12 C56 C55 N11 -3.0(8) . . . . ?
C57 C56 C55 N11 176.7(6) . . . . ?
N12 C56 C55 C54 176.4(6) . . . . ?
C57 C56 C55 C54 -3.9(10) . . . . ?
N11 C55 C54 C53 -0.5(11) . . . . ?
C56 C55 C54 C53 -179.9(7) . . . . ?
C55 C54 C53 C52 -3.0(13) . . . . ?
C54 C53 C52 C51 5.0(13) . . . . ?
C55 N11 C51 C52 0.4(10) . . . . ?
Zn2 N11 C51 C52 178.8(5) . . . . ?
C53 C52 C51 N11 -3.7(12) . . . . ?
C45 C44 C43 C42 -2.2(11) . . . . ?
C44 C43 C42 C41 1.5(11) . . . . ?
C45 N9 C41 C42 0.2(9) . . . . ?
Zn2 N9 C41 C42 175.8(5) . . . . ?
C43 C42 C41 N9 -0.6(11) . . . . ?
C46 N10 C50 C49 -1.0(10) . . . . ?
Zn2 N10 C50 C49 -178.4(5) . . . . ?
N10 C50 C49 C48 1.0(12) . . . . ?
C50 C49 C48 C47 0.0(12) . . . . ?
N10 C46 C47 C48 1.0(11) . . . . ?
C45 C46 C47 C48 -177.5(6) . . . . ?
C49 C48 C47 C46 -1.0(12) . . . . ?
C21 N5 C25 C24 -0.9(9) . . . . ?
Zn1 N5 C25 C24 -173.8(5) . . . . ?
C21 N5 C25 C26 -179.2(5) . . . . ?
Zn1 N5 C25 C26 7.8(7) . . . . ?
N6 C26 C25 N5 -5.2(8) . . . . ?
C27 C26 C25 N5 173.9(6) . . . . ?
N6 C26 C25 C24 176.4(6) . . . . ?
C27 C26 C25 C24 -4.4(10) . . . . ?
C31 N7 C35 C34 0.0(9) . . . . ?
Zn2 N7 C35 C34 178.9(5) . . . . ?
C31 N7 C35 C36 178.6(6) . . . . ?
Zn2 N7 C35 C36 -2.5(7) . . . . ?
C33 C34 C35 N7 0.5(10) . . . . ?
C33 C34 C35 C36 -178.0(6) . . . . ?
N8 C36 C35 N7 0.3(8) . . . . ?
C37 C36 C35 N7 178.7(6) . . . . ?
N8 C36 C35 C34 178.9(6) . . . . ?
C37 C36 C35 C34 -2.7(10) . . . . ?
C35 N7 C31 C32 -0.3(10) . . . . ?
Zn2 N7 C31 C32 -179.1(5) . . . . ?
C33 C32 C31 N7 0.0(12) . . . . ?
N5 C25 C24 C23 0.8(11) . . . . ?
C26 C25 C24 C23 179.0(7) . . . . ?
C22 C23 C24 C25 -1.3(12) . . . . ?
C36 N8 C40 C39 -0.5(10) . . . . ?
Zn2 N8 C40 C39 178.1(5) . . . . ?
C38 C39 C40 N8 -1.2(11) . . . . ?
C6 N2 C10 C9 -0.3(10) . . . . ?
Zn1 N2 C10 C9 178.6(5) . . . . ?
C8 C9 C10 N2 0.9(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2A O3 0.99 1.84 2.664(11) 138.3 3_676
O2W H2B O8 0.99 1.79 2.657(9) 143.3 .
O3W H3A O7 0.99 1.92 2.744(9) 138.6 2_656
O3W H3B O4W 1 1.99 2.787(9) 135.2 4_576
O13W H13A O9W 0.97 2.04 2.841(16) 138.5 .
O13W H13B O5 0.96 1.8 2.577(18) 135.3 .
O1W H1A O1W 0.99 2.14 2.748(12) 117.5 3_757
O1W H1B O2W 1 2.02 2.883(9) 143.8 1_545
O4W H4A O8 1 1.68 2.645(10) 159.9 1_454
O4W H4B O1W 0.98 2.1 2.851(10) 131.7 3_666
O4W H4B O7W 0.98 2.56 3.388(12) 142.1 .
O5W H5A O5 0.99 1.88 2.676(12) 134.7 .
O5W H5B O4 0.98 1.77 2.741(10) 166.7 .
O6W H6A O5W 0.98 1.89 2.707(10) 139.4 .
O6W H6B O3W 1 2 2.820(8) 137.4 4_575
O7W H7A O3 0.99 1.76 2.619(15) 142.8 .
O7W H7B O6W 1 1.86 2.822(12) 160.9 .
O8W H8A O1 1 2.07 2.863(11) 135 .
O8W H8B O2W 1 2.13 3.092(10) 161.9 3_666
O9W H9A O4 0.99 1.71 2.663(14) 159.1 .
O9W H9B O11W 0.99 1.81 2.656(17) 140.4 .
O10W H10A O6 1.07 2.14 3.199(16) 168.9 3_665
O10W H10B O13W 1 1.63 2.563(15) 153.5 .
O10W H10B O5 1 2.54 3.249(17) 127.6 .
O11W H11B O12W 1 2.19 3.03(2) 140.9 3_675
O12W H12A O10W 0.96 2.41 3.09(2) 128.2 .
O12W H12B O6 1.01 1.66 2.530(19) 141.4 3_665

# start Validation Reply Form
_vrf_PLAT417_I                   
;
PROBLEM: Short Inter D-H..H-D       H6A    ..  H7B     ..       1.75 Ang.  
RESPONSE: This error message appears because of the orientation of seven 
hydrogen atoms (H6A,H7A, H1A, H10A, H12A, H10B and H13B). Concerning
these hydrogens, the electronic density peak regarding these atoms was 
first found from the difference Fourier map, so that their position was
fixed. Hydrogen H6A is hydrogen bonded to O5W, while H7B is hydrogen 
bonded to O6W. Likewise, H10A is hydrogen bonded to O6 and H12A is 
hydrogen bonded to O10W. H10B is engaged in a bifurcated hydrogen 
bonding to O13W and O5, while H13B is hydrogen bonded to O5 as weel. 
These hydrogen bonding interactions keeps H6A and H7B, H10A and H12A and
H10B and H13B close to each other. Meanwhile, H1A is without a hydrogen 
bonding acceptor, but inspection of their neighbors has revealed that is
no problem in assigning their positions. Besides, the water molecules 
and acetate anions are engaged in complex hydrogen bonding network giving
rise to channels within this crystal structure.
;
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor       O11W   --  H11A   ...     Please Check 
RESPONSE: This error message appears because of the distance between O11W 
and O13W (3.47 angstrons). Therefore, while H11B is hydrogen bonded to O12W
(D...A 3.03 angstrons), H11A is hydrogen bonded to O13W, although this 
interaction (3.47 angstrons) is weaker than that between H11B and O12W.
Therefore, there is no problem in assinging their position.
;
# end Validation Reply Form 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1522500'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C14 H16 N2 O5 Zn,  2(H2 O)'
_chemical_formula_sum            'C14 H20 N2 O7 Zn'
_chemical_formula_weight         393.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
_cell_length_a                   20.1431(8)
_cell_length_b                   8.0764(4)
_cell_length_c                   21.7544(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.401(2)
_cell_angle_gamma                90
_cell_volume                     3509.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3090
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.47

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, vers
        2008/1, University of Göttingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_number            8633
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.039
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_ful 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_number_total             3188
_reflns_number_gt                2613
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+4.8249P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3188
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.87043(2) 0.31129(4) 0.87997(2) 0.03490(13) Uani 1 d . .
O1W O 1.11507(14) -0.7428(3) 1.20227(12) 0.0713(7) Uani 1 d . .
H11W H 1.1124 -0.8447 1.1923 0.107 Uiso 1 d . .
H21W H 1.127 -0.6899 1.1717 0.107 Uiso 1 d . .
O2W O 0.71121(14) 0.0840(3) 0.78396(13) 0.0803(9) Uani 1 d . .
H12W H 0.7125 -0.0192 0.7787 0.12 Uiso 1 d . .
H22W H 0.7024 0.1301 0.7488 0.12 Uiso 1 d . .
O2 O 0.89209(12) 0.0797(3) 0.82216(10) 0.0556(6) Uani 1 d . .
C11 C 0.87462(18) 0.1676(4) 0.77584(15) 0.0515(8) Uani 1 d . .
O1 O 0.85668(12) 0.3155(3) 0.78234(10) 0.0538(6) Uani 1 d . .
C12 C 0.8738(3) 0.0997(5) 0.71191(18) 0.0964(17) Uani 1 d . .
H12A H 0.8591 0.184 0.6821 0.145 Uiso 1 calc . .
H12B H 0.918 0.0641 0.7061 0.145 Uiso 1 calc . .
H12C H 0.8436 0.0072 0.7064 0.145 Uiso 1 calc . .
N2 N 0.97341(11) 0.3859(3) 0.88501(11) 0.0374(5) Uani 1 d . .
C6 C 1.01205(13) 0.3509(3) 0.93832(13) 0.0353(6) Uani 1 d . .
C5 C 0.97886(13) 0.2564(3) 0.98429(13) 0.0338(6) Uani 1 d . .
C4 C 1.01206(15) 0.2027(4) 1.04046(14) 0.0426(7) Uani 1 d . .
H4 H 1.057 0.2281 1.0516 0.051 Uiso 1 calc . .
C3 C 0.97787(16) 0.1115(4) 1.07969(15) 0.0497(8) Uani 1 d . .
H3 H 0.9995 0.0744 1.1176 0.06 Uiso 1 calc . .
C2 C 0.91125(16) 0.0759(4) 1.06206(14) 0.0472(8) Uani 1 d . .
H2 H 0.8873 0.0131 1.0875 0.057 Uiso 1 calc . .
C1 C 0.88062(14) 0.1351(4) 1.00599(13) 0.0388(7) Uani 1 d . .
H1 H 0.8353 0.114 0.9947 0.047 Uiso 1 calc . .
N1 N 0.91363(11) 0.2215(3) 0.96751(10) 0.0328(5) Uani 1 d . .
C7 C 1.07798(14) 0.4033(4) 0.94850(16) 0.0478(8) Uani 1 d . .
H5 H 1.1042 0.3797 0.9858 0.057 Uiso 1 calc . .
C8 C 1.10446(16) 0.4907(4) 0.90299(18) 0.0546(9) Uani 1 d . .
H6 H 1.1486 0.5272 0.9094 0.066 Uiso 1 calc . .
C9 C 1.06499(16) 0.5230(4) 0.84814(17) 0.0546(9) Uani 1 d . .
H7 H 1.082 0.5803 0.8165 0.065 Uiso 1 calc . .
C10 C 0.99997(16) 0.4690(4) 0.84098(16) 0.0485(8) Uani 1 d . .
H8 H 0.9731 0.4912 0.8038 0.058 Uiso 1 calc . .
O4 O 0.84218(10) 0.5494(2) 0.89558(10) 0.0421(5) Uani 1 d . .
C13 C 0.78730(15) 0.5974(4) 0.91219(16) 0.0479(8) Uani 1 d . .
C14 C 0.7777(2) 0.7828(5) 0.9154(2) 0.0785(13) Uani 1 d . .
H14A H 0.8162 0.8379 0.9034 0.118 Uiso 1 calc . .
H14B H 0.7386 0.8143 0.8879 0.118 Uiso 1 calc . .
H14C H 0.7721 0.8138 0.957 0.118 Uiso 1 calc . .
O3 O 0.74312(13) 0.5055(3) 0.92597(16) 0.0779(8) Uani 1 d . .
O3W O 0.77755(10) 0.2088(3) 0.88931(10) 0.0487(5) Uani 1 d . .
H13W H 0.7453 0.1654 0.8657 0.073 Uiso 1 d . .
H23W H 0.7609 0.2658 0.9164 0.073 Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O4 2.046(2) . ?
Zn1 O3W 2.079(2) . ?
Zn1 O1 2.107(2) . ?
Zn1 N1 2.117(2) . ?
Zn1 N2 2.149(2) . ?
Zn1 O2 2.327(2) . ?
Zn1 C11 2.556(3) . ?
O1W H11W 0.8508 . ?
O1W H21W 0.8512 . ?
O2W H12W 0.8421 . ?
O2W H22W 0.8495 . ?
O2 C11 1.246(4) . ?
C11 O1 1.262(4) . ?
C11 C12 1.493(5) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
N2 C10 1.336(4) . ?
N2 C6 1.341(4) . ?
C6 C7 1.384(4) . ?
C6 C5 1.484(4) . ?
C5 N1 1.347(3) . ?
C5 C4 1.385(4) . ?
C4 C3 1.377(5) . ?
C4 H4 0.93 . ?
C3 C2 1.378(4) . ?
C3 H3 0.93 . ?
C2 C1 1.380(4) . ?
C2 H2 0.93 . ?
C1 N1 1.331(4) . ?
C1 H1 0.93 . ?
C7 C8 1.378(5) . ?
C7 H5 0.93 . ?
C8 C9 1.371(5) . ?
C8 H6 0.93 . ?
C9 C10 1.370(5) . ?
C9 H7 0.93 . ?
C10 H8 0.93 . ?
O4 C13 1.267(4) . ?
C13 O3 1.226(4) . ?
C13 C14 1.512(5) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
O3W H13W 0.8503 . ?
O3W H23W 0.8507 . ?

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
O4 Zn1 O3W 94.87(8) . . ?
O4 Zn1 O1 98.56(8) . . ?
O3W Zn1 O1 95.85(9) . . ?
O4 Zn1 N1 105.28(9) . . ?
O3W Zn1 N1 92.67(8) . . ?
O1 Zn1 N1 153.88(9) . . ?
O4 Zn1 N2 90.87(9) . . ?
O3W Zn1 N2 168.86(9) . . ?
O1 Zn1 N2 92.72(9) . . ?
N1 Zn1 N2 76.59(9) . . ?
O4 Zn1 O2 157.05(8) . . ?
O3W Zn1 O2 88.08(9) . . ?
O1 Zn1 O2 58.50(8) . . ?
N1 Zn1 O2 97.29(8) . . ?
N2 Zn1 O2 90.35(9) . . ?
O4 Zn1 C11 127.98(10) . . ?
O3W Zn1 C11 92.22(10) . . ?
O1 Zn1 C11 29.42(9) . . ?
N1 Zn1 C11 125.79(10) . . ?
N2 Zn1 C11 91.75(10) . . ?
O2 Zn1 C11 29.08(9) . . ?
H11W O1W H21W 107.5 . . ?
H12W O2W H22W 108.5 . . ?
C11 O2 Zn1 85.75(19) . . ?
O2 C11 O1 120.3(3) . . ?
O2 C11 C12 120.8(3) . . ?
O1 C11 C12 118.9(3) . . ?
O2 C11 Zn1 65.17(17) . . ?
O1 C11 Zn1 55.12(16) . . ?
C12 C11 Zn1 174.0(3) . . ?
C11 O1 Zn1 95.46(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 N2 C6 119.0(3) . . ?
C10 N2 Zn1 125.3(2) . . ?
C6 N2 Zn1 115.71(19) . . ?
N2 C6 C7 120.8(3) . . ?
N2 C6 C5 115.4(2) . . ?
C7 C6 C5 123.8(3) . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 115.7(2) . . ?
C4 C5 C6 123.2(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Zn1 124.35(18) . . ?
C5 N1 Zn1 116.45(19) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H5 120.2 . . ?
C6 C7 H5 120.2 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H6 120.4 . . ?
C7 C8 H6 120.4 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H7 120.8 . . ?
C8 C9 H7 120.8 . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H8 118.5 . . ?
C9 C10 H8 118.5 . . ?
C13 O4 Zn1 127.3(2) . . ?
O3 C13 O4 124.9(3) . . ?
O3 C13 C14 119.2(3) . . ?
O4 C13 C14 116.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Zn1 O3W H13W 137.1 . . ?
Zn1 O3W H23W 107 . . ?
H13W O3W H23W 107.6 . . ?

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
Zn1 O2 C11 O1 0.0(3) . . . . ?
Zn1 O2 C11 C12 -179.3(4) . . . . ?
O2 C11 O1 Zn1 0.0(4) . . . . ?
C12 C11 O1 Zn1 179.3(3) . . . . ?
C10 N2 C6 C7 1.6(4) . . . . ?
Zn1 N2 C6 C7 -175.5(2) . . . . ?
C10 N2 C6 C5 -179.2(3) . . . . ?
Zn1 N2 C6 C5 3.7(3) . . . . ?
N2 C6 C5 N1 -1.8(4) . . . . ?
C7 C6 C5 N1 177.4(3) . . . . ?
N2 C6 C5 C4 176.7(3) . . . . ?
C7 C6 C5 C4 -4.1(4) . . . . ?
N1 C5 C4 C3 0.3(4) . . . . ?
C6 C5 C4 C3 -178.1(3) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C4 C3 C2 C1 -1.0(5) . . . . ?
C3 C2 C1 N1 1.9(5) . . . . ?
C2 C1 N1 C5 -1.7(4) . . . . ?
C2 C1 N1 Zn1 178.5(2) . . . . ?
C4 C5 N1 C1 0.6(4) . . . . ?
C6 C5 N1 C1 179.1(2) . . . . ?
C4 C5 N1 Zn1 -179.7(2) . . . . ?
C6 C5 N1 Zn1 -1.1(3) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C6 N2 C10 C9 -1.1(5) . . . . ?
Zn1 N2 C10 C9 175.6(2) . . . . ?
C8 C9 C10 N2 -0.2(5) . . . . ?
Zn1 O4 C13 O3 5.4(5) . . . . ?
Zn1 O4 C13 C14 -175.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3W H13W O2W 0.85 1.94 2.695(3) 147.9 .
O3W H23W O3 0.85 1.98 2.646(3) 133.9 .
O2W H22W O1W 0.85 2.12 2.769(4) 133.1 8_445
O2W H12W O1 0.84 2.24 2.854(3) 130.1 4_646
O1W H11W O2 0.85 1.92 2.773(3) 174.8 5_747
O1W H21W O4 0.85 2.01 2.861(3) 175.1 5_757

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1538397'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C14 H14 Hg N2 O4, H2 O'
_chemical_formula_sum            'C14 H16 Hg N2 O5'
_chemical_formula_weight         492.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.255(2)
_cell_length_b                   12.619(2)
_cell_length_c                   13.064(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.023(4)
_cell_angle_gamma                90
_cell_volume                     1607.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1702
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.15

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_F_000             936
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption,
version 2008/1, University of Göttingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_number            7450
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_ful 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_number_total             2919
_reflns_number_gt                1830
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2919
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.137

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.33923(4) 0.22901(3) 0.99347(3) 0.05811(16) Uani 1 d . .
O1W O 0.9897(8) 0.3095(7) 1.1800(6) 0.123(3) Uani 1 d . .
H11W H 1.0433 0.2579 1.2341 0.185 Uiso 1 d . .
H21W H 0.9934 0.2892 1.1075 0.185 Uiso 1 d . .
O1 O 0.4996(6) 0.3380(4) 1.0834(4) 0.0594(16) Uani 1 d . .
O4 O 0.1407(6) 0.3283(5) 1.0314(5) 0.0709(18) Uani 1 d . .
O3 O 0.1451(6) 0.3048(5) 0.8672(4) 0.0639(16) Uani 1 d . .
O2 O 0.5338(8) 0.3142(6) 0.9280(6) 0.090(2) Uani 1 d . .
N1 N 0.3564(6) 0.0820(5) 0.8906(5) 0.0466(16) Uani 1 d . .
C11 C 0.5658(9) 0.3568(6) 1.0165(8) 0.050(2) Uani 1 d . .
C12 C 0.6803(9) 0.4336(7) 1.0511(7) 0.070(3) Uani 1 d . .
H12A H 0.6891 0.458 1.1226 0.105 Uiso 1 calc . .
H12B H 0.764 0.3999 1.0506 0.105 Uiso 1 calc . .
H12C H 0.662 0.4928 1.0026 0.105 Uiso 1 calc . .
N2 N 0.2550(7) 0.0813(5) 1.0581(5) 0.0500(17) Uani 1 d . .
C10 C 0.1994(9) 0.0871(7) 1.1398(6) 0.062(3) Uani 1 d . .
H10 H 0.204 0.1507 1.1768 0.074 Uiso 1 calc . .
C9 C 0.1372(10) 0.0018(8) 1.1687(7) 0.074(3) Uani 1 d . .
H9 H 0.1014 0.0066 1.2259 0.088 Uiso 1 calc . .
C8 C 0.1279(12) -0.0902(8) 1.1128(8) 0.089(4) Uani 1 d . .
H8 H 0.0827 -0.1483 1.1296 0.106 Uiso 1 calc . .
C7 C 0.1861(10) -0.0966(7) 1.0312(7) 0.072(3) Uani 1 d . .
H7 H 0.183 -0.16 0.9942 0.086 Uiso 1 calc . .
C6 C 0.2494(8) -0.0082(6) 1.0041(6) 0.044(2) Uani 1 d . .
C5 C 0.3148(8) -0.0105(7) 0.9169(6) 0.043(2) Uani 1 d . .
C1 C 0.4151(9) 0.0872(8) 0.8116(6) 0.066(3) Uani 1 d . .
H1 H 0.4448 0.1522 0.7939 0.079 Uiso 1 calc . .
C2 C 0.4315(9) -0.0017(8) 0.7573(6) 0.064(3) Uani 1 d . .
H2 H 0.4725 0.0023 0.703 0.077 Uiso 1 calc . .
C3 C 0.3866(9) -0.0970(8) 0.7841(7) 0.060(2) Uani 1 d . .
H3 H 0.3947 -0.158 0.7466 0.072 Uiso 1 calc . .
C4 C 0.3299(9) -0.1024(7) 0.8658(7) 0.059(2) Uani 1 d . .
H4 H 0.3021 -0.167 0.8863 0.07 Uiso 1 calc . .
C13 C 0.0877(9) 0.3385(7) 0.9328(8) 0.055(2) Uani 1 d . .
C14 C -0.0466(10) 0.3947(8) 0.8887(8) 0.085(3) Uani 1 d . .
H14A H -0.0727 0.3956 0.8115 0.127 Uiso 1 calc . .
H14B H -0.1155 0.3585 0.9111 0.127 Uiso 1 calc . .
H14C H -0.0378 0.4662 0.9153 0.127 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Hg1 O1 2.186(5) . ?
Hg1 N2 2.321(6) . ?
Hg1 N1 2.329(6) . ?
Hg1 O3 2.360(6) . ?
Hg1 O4 2.566(6) . ?
Hg1 O2 2.632(6) . ?
Hg1 C11 2.767(9) . ?
O1W H11W 0.9927 . ?
O1W H21W 0.9935 . ?
O1 C11 1.283(9) . ?
O4 C13 1.241(9) . ?
O3 C13 1.255(9) . ?
O2 C11 1.224(9) . ?
N1 C5 1.324(9) . ?
N1 C1 1.347(9) . ?
C11 C12 1.482(11) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
N2 C6 1.323(9) . ?
N2 C10 1.358(9) . ?
C10 C9 1.363(12) . ?
C10 H10 0.93 . ?
C9 C8 1.359(12) . ?
C9 H9 0.93 . ?
C8 C7 1.376(10) . ?
C8 H8 0.93 . ?
C7 C6 1.391(11) . ?
C7 H7 0.93 . ?
C6 C5 1.491(10) . ?
C5 C4 1.370(10) . ?
C1 C2 1.365(11) . ?
C1 H1 0.93 . ?
C2 C3 1.372(12) . ?
C2 H2 0.93 . ?
C3 C4 1.366(10) . ?
C3 H3 0.93 . ?
C4 H4 0.93 . ?
C13 C14 1.497(12) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?

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
O1 Hg1 N2 127.8(2) . . ?
O1 Hg1 N1 129.2(2) . . ?
N2 Hg1 N1 70.9(2) . . ?
O1 Hg1 O3 116.9(2) . . ?
N2 Hg1 O3 104.6(2) . . ?
N1 Hg1 O3 96.7(2) . . ?
O1 Hg1 O4 95.7(2) . . ?
N2 Hg1 O4 85.1(2) . . ?
N1 Hg1 O4 134.9(2) . . ?
O3 Hg1 O4 52.34(18) . . ?
O1 Hg1 O2 53.0(2) . . ?
N2 Hg1 O2 148.4(2) . . ?
N1 Hg1 O2 86.4(2) . . ?
O3 Hg1 O2 99.7(2) . . ?
O4 Hg1 O2 126.2(2) . . ?
O1 Hg1 C11 26.9(2) . . ?
N2 Hg1 C11 145.4(2) . . ?
N1 Hg1 C11 108.4(2) . . ?
O3 Hg1 C11 109.8(2) . . ?
O4 Hg1 C11 112.6(2) . . ?
O2 Hg1 C11 26.1(2) . . ?
H11W O1W H21W 109.5 . . ?
C11 O1 Hg1 102.6(5) . . ?
C13 O4 Hg1 88.2(5) . . ?
C13 O3 Hg1 97.6(5) . . ?
C11 O2 Hg1 83.1(5) . . ?
C5 N1 C1 119.8(7) . . ?
C5 N1 Hg1 117.7(5) . . ?
C1 N1 Hg1 122.3(6) . . ?
O2 C11 O1 121.2(8) . . ?
O2 C11 C12 122.0(8) . . ?
O1 C11 C12 116.7(8) . . ?
O2 C11 Hg1 70.8(5) . . ?
O1 C11 Hg1 50.4(4) . . ?
C12 C11 Hg1 167.0(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 N2 C10 120.4(7) . . ?
C6 N2 Hg1 116.8(5) . . ?
C10 N2 Hg1 122.4(6) . . ?
N2 C10 C9 121.4(8) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C8 C9 C10 119.1(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C8 C7 119.5(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
N2 C6 C7 119.7(7) . . ?
N2 C6 C5 118.0(7) . . ?
C7 C6 C5 122.3(7) . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 C6 116.0(7) . . ?
C4 C5 C6 122.3(7) . . ?
N1 C1 C2 121.0(8) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 118.8(8) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.1(8) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C3 C4 C5 118.5(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
O4 C13 O3 121.8(8) . . ?
O4 C13 C14 120.3(8) . . ?
O3 C13 C14 117.9(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 O2 C11 O1 1.4(8) . . . . ?
Hg1 O2 C11 C12 -177.5(8) . . . . ?
Hg1 O1 C11 O2 -1.7(10) . . . . ?
Hg1 O1 C11 C12 177.3(6) . . . . ?
C6 N2 C10 C9 0.2(13) . . . . ?
Hg1 N2 C10 C9 172.7(7) . . . . ?
N2 C10 C9 C8 -1.5(15) . . . . ?
C10 C9 C8 C7 2.5(16) . . . . ?
C9 C8 C7 C6 -2.2(16) . . . . ?
C10 N2 C6 C7 0.0(12) . . . . ?
Hg1 N2 C6 C7 -172.9(7) . . . . ?
C10 N2 C6 C5 -178.7(7) . . . . ?
Hg1 N2 C6 C5 8.4(9) . . . . ?
C8 C7 C6 N2 1.0(14) . . . . ?
C8 C7 C6 C5 179.6(9) . . . . ?
C1 N1 C5 C4 0.1(12) . . . . ?
Hg1 N1 C5 C4 -175.4(6) . . . . ?
C1 N1 C5 C6 -179.2(7) . . . . ?
Hg1 N1 C5 C6 5.4(8) . . . . ?
N2 C6 C5 N1 -9.3(10) . . . . ?
C7 C6 C5 N1 172.0(8) . . . . ?
N2 C6 C5 C4 171.5(8) . . . . ?
C7 C6 C5 C4 -7.2(12) . . . . ?
C5 N1 C1 C2 0.6(13) . . . . ?
Hg1 N1 C1 C2 175.8(6) . . . . ?
N1 C1 C2 C3 0.3(13) . . . . ?
C1 C2 C3 C4 -1.7(13) . . . . ?
C2 C3 C4 C5 2.3(13) . . . . ?
N1 C5 C4 C3 -1.5(12) . . . . ?
C6 C5 C4 C3 177.7(8) . . . . ?
Hg1 O4 C13 O3 -1.9(8) . . . . ?
Hg1 O4 C13 C14 179.7(8) . . . . ?
Hg1 O3 C13 O4 2.0(9) . . . . ?
Hg1 O3 C13 C14 -179.5(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O3 0.99 1.9 2.862(9) 161.9 4_666
O1W H21W O4 0.99 2.11 2.843(8) 129.3 1_655
C2 H2 O1 0.93 2.62 3.301(10) 130.8 4_565

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1522502'
_audit_update_record             
;
2017-05-17 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C22 H19 N4 O2 Zn), 2(C2 H3 O2), H2O'
_chemical_formula_sum            'C48 H46 N8 O9 Zn2'
_chemical_formula_weight         1009.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.316(13)
_cell_length_b                   13.037(18)
_cell_length_c                   13.162(16)
_cell_angle_alpha                61.74(3)
_cell_angle_beta                 81.33(4)
_cell_angle_gamma                85.11(4)
_cell_volume                     1392(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    692
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      20.99

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             522
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, vers
        2008/1, University of Göttingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  1.000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_number            17146
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         26.172
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_ful 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.938
_reflns_number_total             5243
_reflns_number_gt                3745
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5243
_refine_ls_number_parameters     308
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.097
_refine_ls_wR_factor_ref         0.298
_refine_ls_wR_factor_gt          0.2795
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_restrained_S_all      1.15
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.977
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.187

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26568(7) 0.49420(5) 0.25768(5) 0.0569(3) Uani 1 d . .
O1 O 0.1475(5) 0.4940(4) 0.1283(4) 0.0717(11) Uani 1 d . .
O2 O 0.0889(5) 0.3726(4) 0.3081(4) 0.0735(12) Uani 1 d . .
N3 N 0.4396(5) 0.6000(4) 0.1527(4) 0.0563(11) Uani 1 d . .
N4 N 0.4176(5) 0.3745(4) 0.2337(4) 0.0585(11) Uani 1 d . .
N1 N 0.1334(6) 0.6222(5) 0.2743(4) 0.0644(13) Uani 1 d . .
N2 N 0.2890(5) 0.4671(4) 0.4231(4) 0.0597(12) Uani 1 d . .
C11 C 0.4578(8) 0.7104(5) 0.1236(5) 0.0686(16) Uani 1 d . .
H11 H 0.384 0.7471 0.1511 0.082 Uiso 1 calc . .
C1 C 0.0529(8) 0.6977(6) 0.1957(6) 0.0764(18) Uani 1 d . .
H1 H 0.0605 0.7 0.1234 0.092 Uiso 1 calc . .
C2 C -0.0400(9) 0.7715(7) 0.2185(8) 0.102(3) Uani 1 d . .
H2 H -0.0946 0.8248 0.1615 0.123 Uiso 1 calc . .
C3 C -0.0548(9) 0.7684(7) 0.3263(9) 0.090(2) Uani 1 d . .
H3 H -0.1212 0.8171 0.3435 0.108 Uiso 1 calc . .
C4 C 0.0246(9) 0.6976(7) 0.4007(7) 0.088(2) Uani 1 d . .
H4 H 0.019 0.6964 0.4724 0.106 Uiso 1 calc . .
C5 C 0.1218(6) 0.6200(5) 0.3761(5) 0.0644(15) Uani 1 d . .
C6 C 0.2129(6) 0.5366(5) 0.4584(5) 0.0617(14) Uani 1 d . .
C10 C 0.3739(7) 0.3859(6) 0.4933(5) 0.0723(16) Uani 1 d . .
H10 H 0.4291 0.3373 0.4684 0.087 Uiso 1 calc . .
C9 C 0.3820(9) 0.3720(7) 0.6036(6) 0.091(2) Uani 1 d . .
H9 H 0.4412 0.3141 0.6526 0.109 Uiso 1 calc . .
C8 C 0.3033(10) 0.4435(8) 0.6387(6) 0.095(2) Uani 1 d . .
H8 H 0.3082 0.4353 0.7122 0.113 Uiso 1 calc . .
C7 C 0.2175(9) 0.5265(8) 0.5678(7) 0.088(2) Uani 1 d . .
H7 H 0.1625 0.5762 0.5913 0.106 Uiso 1 calc . .
C21 C 0.0728(7) 0.4127(6) 0.2042(6) 0.0686(16) Uani 1 d . .
C22 C -0.0370(10) 0.3585(9) 0.1717(8) 0.111(3) Uani 1 d . .
H22A H -0.1201 0.4095 0.1504 0.166 Uiso 1 calc . .
H22B H -0.0665 0.2852 0.2368 0.166 Uiso 1 calc . .
H22C H 0.0057 0.3461 0.1072 0.166 Uiso 1 calc . .
C15 C 0.5468(6) 0.5484(5) 0.1160(4) 0.0571(13) Uani 1 d . .
C16 C 0.5291(6) 0.4227(5) 0.1553(4) 0.0543(12) Uani 1 d . .
C20 C 0.3939(8) 0.2629(6) 0.2749(6) 0.0764(18) Uani 1 d . .
H20 H 0.3136 0.23 0.3299 0.092 Uiso 1 calc . .
C19 C 0.4837(9) 0.1932(7) 0.2396(7) 0.087(2) Uani 1 d . .
H19 H 0.4685 0.1137 0.2715 0.104 Uiso 1 calc . .
C18 C 0.5928(9) 0.2455(7) 0.1578(7) 0.082(2) Uani 1 d . .
H18 H 0.654 0.2021 0.1294 0.098 Uiso 1 calc . .
C17 C 0.6181(7) 0.3615(6) 0.1138(5) 0.0676(16) Uani 1 d . .
H17 H 0.6954 0.397 0.0563 0.081 Uiso 1 calc . .
C14 C 0.6682(7) 0.6089(6) 0.0482(5) 0.0714(17) Uani 1 d . .
H14 H 0.7433 0.5712 0.0231 0.086 Uiso 1 calc . .
C13 C 0.6796(8) 0.7226(7) 0.0175(6) 0.083(2) Uani 1 d . .
H13 H 0.7595 0.7654 -0.0311 0.1 Uiso 1 calc . .
C12 C 0.5699(10) 0.7715(7) 0.0602(7) 0.090(2) Uani 1 d . .
H12 H 0.575 0.8487 0.0441 0.109 Uiso 1 calc . .
C1A C 0.455(3) 0.902(2) 0.459(3) 0.263(7) Uani 0.5 d A -1
O2A O 0.591(3) 0.893(2) 0.451(3) 0.286(6) Uani 0.5 d A -1
C2A C 0.402(3) 0.9990(19) 0.487(3) 0.263(7) Uani 0.5 d A -1
H2A1 H 0.4834 1.0397 0.4865 0.394 Uiso 0.5 calc A -1
H2A2 H 0.3419 1.0521 0.4301 0.394 Uiso 0.5 calc A -1
H2A3 H 0.3461 0.9672 0.5628 0.394 Uiso 0.5 calc A -1
O1A O 0.353(3) 0.845(2) 0.459(2) 0.286(6) Uani 0.5 d A -1
C2B C 0.769(4) 1.033(2) -0.0132(17) 0.263(7) Uani 0.5 d . .
H2B1 H 0.8334 0.989 0.0437 0.394 Uiso 0.5 calc . .
H2B2 H 0.7834 1.1149 -0.042 0.394 Uiso 0.5 calc . .
H2B3 H 0.6703 1.0144 0.0218 0.394 Uiso 0.5 calc . .
C1B C 0.800(3) 1.004(2) -0.113(2) 0.263(7) Uani 0.5 d . .
O2B O 0.922(3) 0.949(2) -0.109(3) 0.286(6) Uani 0.5 d . .
O1B O 0.717(3) 1.061(2) -0.190(2) 0.286(6) Uani 0.5 d . .
O1W O 0.029(4) 0.1322(14) 0.4617(18) 0.279(15) Uani 0.5 d . .
H11W H -0.0081 0.2136 0.421 0.418 Uiso 0.5 d . .
H21W H 0.0068 0.0887 0.421 0.418 Uiso 0.5 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2 2.077(5) . ?
Zn1 N3 2.083(5) . ?
Zn1 N4 2.119(5) . ?
Zn1 O1 2.164(5) . ?
Zn1 O2 2.187(5) . ?
Zn1 C21 2.503(7) . ?
O1 C21 1.232(8) . ?
O2 C21 1.240(8) . ?
N3 C15 1.316(7) . ?
N3 C11 1.322(8) . ?
N4 C16 1.308(7) . ?
N4 C20 1.316(9) . ?
N1 C5 1.315(8) . ?
N1 C1 1.321(8) . ?
N2 C6 1.315(7) . ?
N2 C10 1.324(8) . ?
C11 C12 1.292(10) . ?
C11 H11 0.93 . ?
C1 C2 1.348(10) . ?
C1 H1 0.93 . ?
C2 C3 1.386(12) . ?
C2 H2 0.93 . ?
C3 C4 1.266(12) . ?
C3 H3 0.93 . ?
C4 C5 1.419(9) . ?
C4 H4 0.93 . ?
C5 C6 1.442(9) . ?
C6 C7 1.389(9) . ?
C10 C9 1.388(9) . ?
C10 H10 0.93 . ?
C9 C8 1.344(11) . ?
C9 H9 0.93 . ?
C8 C7 1.342(12) . ?
C8 H8 0.93 . ?
C7 H7 0.93 . ?
C21 C22 1.507(10) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C15 C14 1.371(8) . ?
C15 C16 1.483(8) . ?
C16 C17 1.337(8) . ?
C20 C19 1.377(10) . ?
C20 H20 0.93 . ?
C19 C18 1.323(11) . ?
C19 H19 0.93 . ?
C18 C17 1.367(10) . ?
C18 H18 0.93 . ?
C17 H17 0.93 . ?
C14 C13 1.348(10) . ?
C14 H14 0.93 . ?
C13 C12 1.350(10) . ?
C13 H13 0.93 . ?
C12 H12 0.93 . ?
C1A O1A 1.251(10) . ?
C1A O2A 1.258(10) . ?
C1A C2A 1.510(10) . ?
C2A H2A1 0.96 . ?
C2A H2A2 0.96 . ?
C2A H2A3 0.96 . ?
C2B C1B 1.515(10) . ?
C2B H2B1 0.96 . ?
C2B H2B2 0.96 . ?
C2B H2B3 0.96 . ?
C1B O1B 1.265(10) . ?
C1B O2B 1.282(10) . ?
O1W H11W 0.9942 . ?
O1W H21W 0.9956 . ?

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 76.9(2) . . ?
N1 Zn1 N3 97.3(2) . . ?
N2 Zn1 N3 103.74(19) . . ?
N1 Zn1 N4 174.54(17) . . ?
N2 Zn1 N4 103.1(2) . . ?
N3 Zn1 N4 77.3(2) . . ?
N1 Zn1 O1 93.1(2) . . ?
N2 Zn1 O1 154.2(2) . . ?
N3 Zn1 O1 101.02(19) . . ?
N4 Zn1 O1 89.05(19) . . ?
N1 Zn1 O2 94.5(2) . . ?
N2 Zn1 O2 97.55(18) . . ?
N3 Zn1 O2 157.48(18) . . ?
N4 Zn1 O2 90.9(2) . . ?
O1 Zn1 O2 59.15(18) . . ?
N1 Zn1 C21 95.0(2) . . ?
N2 Zn1 C21 126.6(2) . . ?
N3 Zn1 C21 129.6(2) . . ?
N4 Zn1 C21 89.3(2) . . ?
O1 Zn1 C21 29.48(19) . . ?
O2 Zn1 C21 29.69(19) . . ?
C21 O1 Zn1 90.7(4) . . ?
C21 O2 Zn1 89.4(4) . . ?
C15 N3 C11 116.6(5) . . ?
C15 N3 Zn1 115.5(4) . . ?
C11 N3 Zn1 127.8(4) . . ?
C16 N4 C20 119.6(5) . . ?
C16 N4 Zn1 114.6(4) . . ?
C20 N4 Zn1 124.6(5) . . ?
C5 N1 C1 118.8(6) . . ?
C5 N1 Zn1 115.5(4) . . ?
C1 N1 Zn1 125.5(5) . . ?
C6 N2 C10 119.0(5) . . ?
C6 N2 Zn1 116.4(4) . . ?
C10 N2 Zn1 124.6(4) . . ?
C12 C11 N3 125.3(7) . . ?
C12 C11 H11 117.4 . . ?
N3 C11 H11 117.4 . . ?
N1 C1 C2 121.2(7) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 120.4(8) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.9(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C6 116.5(5) . . ?
C4 C5 C6 123.0(6) . . ?
N2 C6 C7 122.0(7) . . ?
N2 C6 C5 114.4(5) . . ?
C7 C6 C5 123.6(6) . . ?
N2 C10 C9 121.2(7) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C8 C9 C10 119.1(8) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C7 C6 118.5(7) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
O1 C21 O2 120.6(6) . . ?
O1 C21 C22 120.4(7) . . ?
O2 C21 C22 119.0(7) . . ?
O1 C21 Zn1 59.8(3) . . ?
O2 C21 Zn1 60.9(3) . . ?
C22 C21 Zn1 176.7(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C15 C14 120.6(6) . . ?
N3 C15 C16 116.1(5) . . ?
C14 C15 C16 123.3(5) . . ?
N4 C16 C17 121.4(6) . . ?
N4 C16 C15 115.2(5) . . ?
C17 C16 C15 123.3(5) . . ?
N4 C20 C19 122.4(7) . . ?
N4 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C18 C19 C20 116.3(7) . . ?
C18 C19 H19 121.8 . . ?
C20 C19 H19 121.8 . . ?
C19 C18 C17 121.8(7) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C13 C12 117.1(6) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C11 C12 C13 119.7(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
O1A C1A O2A 136.2(17) . . ?
O1A C1A C2A 112.5(11) . . ?
O2A C1A C2A 111.0(11) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
O1B C1B O2B 136(2) . . ?
O1B C1B C2B 111.0(11) . . ?
O2B C1B C2B 110.8(11) . . ?
H11W O1W H21W 109.2 . . ?

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
C15 N3 C11 C12 1.9(10) . . . . ?
Zn1 N3 C11 C12 178.2(6) . . . . ?
C5 N1 C1 C2 -0.2(10) . . . . ?
Zn1 N1 C1 C2 174.0(6) . . . . ?
N1 C1 C2 C3 -1.0(12) . . . . ?
C1 C2 C3 C4 2.3(13) . . . . ?
C2 C3 C4 C5 -2.5(12) . . . . ?
C1 N1 C5 C4 0.0(9) . . . . ?
Zn1 N1 C5 C4 -174.7(4) . . . . ?
C1 N1 C5 C6 -179.6(6) . . . . ?
Zn1 N1 C5 C6 5.7(7) . . . . ?
C3 C4 C5 N1 1.5(10) . . . . ?
C3 C4 C5 C6 -179.0(7) . . . . ?
C10 N2 C6 C7 -0.7(9) . . . . ?
Zn1 N2 C6 C7 179.2(5) . . . . ?
C10 N2 C6 C5 -178.7(5) . . . . ?
Zn1 N2 C6 C5 1.2(6) . . . . ?
N1 C5 C6 N2 -4.6(7) . . . . ?
C4 C5 C6 N2 175.9(5) . . . . ?
N1 C5 C6 C7 177.4(6) . . . . ?
C4 C5 C6 C7 -2.1(9) . . . . ?
C6 N2 C10 C9 0.9(9) . . . . ?
Zn1 N2 C10 C9 -179.0(5) . . . . ?
N2 C10 C9 C8 -0.8(11) . . . . ?
C10 C9 C8 C7 0.4(12) . . . . ?
C9 C8 C7 C6 -0.2(12) . . . . ?
N2 C6 C7 C8 0.4(10) . . . . ?
C5 C6 C7 C8 178.1(6) . . . . ?
Zn1 O1 C21 O2 2.2(6) . . . . ?
Zn1 O1 C21 C22 -176.2(7) . . . . ?
Zn1 O2 C21 O1 -2.2(6) . . . . ?
Zn1 O2 C21 C22 176.2(6) . . . . ?
C11 N3 C15 C14 -2.0(8) . . . . ?
Zn1 N3 C15 C14 -178.8(4) . . . . ?
C11 N3 C15 C16 176.3(5) . . . . ?
Zn1 N3 C15 C16 -0.5(6) . . . . ?
C20 N4 C16 C17 1.6(9) . . . . ?
Zn1 N4 C16 C17 -166.4(4) . . . . ?
C20 N4 C16 C15 -179.2(5) . . . . ?
Zn1 N4 C16 C15 12.8(6) . . . . ?
N3 C15 C16 N4 -8.4(7) . . . . ?
C14 C15 C16 N4 169.9(6) . . . . ?
N3 C15 C16 C17 170.8(5) . . . . ?
C14 C15 C16 C17 -10.9(9) . . . . ?
C16 N4 C20 C19 0.8(10) . . . . ?
Zn1 N4 C20 C19 167.6(6) . . . . ?
N4 C20 C19 C18 -2.7(12) . . . . ?
C20 C19 C18 C17 2.3(12) . . . . ?
N4 C16 C17 C18 -2.0(9) . . . . ?
C15 C16 C17 C18 178.9(6) . . . . ?
C19 C18 C17 C16 -0.1(11) . . . . ?
N3 C15 C14 C13 -0.2(10) . . . . ?
C16 C15 C14 C13 -178.4(6) . . . . ?
C15 C14 C13 C12 2.6(11) . . . . ?
N3 C11 C12 C13 0.5(12) . . . . ?
C14 C13 C12 C11 -2.8(12) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1522503'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_global              
;
PROBLEM: Short Inter D-H..H-D       H14W   ..  H17W    ..       1.78 Ang.
RESPONSE: This error message appears because of the orientation of eight water hydrogens (H13w, H14w, H15w, H16w, H17w,H18W, H24w, H25W, H26w, H27w).  Concerning these hydrogens,the electronic density peak regarding these atoms was first found from the difference Fourier map so that their position was  fixed. While H17w, H27W, H26W, H13W, H15w, H18w and H25W are hydrogen bonded  to O4W, O6W, O4W, O2, O6w, O3 and o8W, respectively.H14W is oriented between  the hydrogen H17w and H26w, H24w is oriented toward H13w, H27w is oriented  toward H16w and H15W. That is why these alerts were generated. In addition  H14w, H24W, H16W are without a hydrogen bonding acceptor, but inspection of  their neighbors has revealed no hydrogen bonding acceptors near to them.  Therefore, there is no problem of assigning their position.Furthermore, the  crystallizing water molecules and acetate give rise to channels that are held together by this mesh of hydrogen bonds.
;
_vrf_PLAT413_global              
;
PROBLEM: Short Inter XH3 .. XHn     H22C   ..  H22C    ..       1.94 Ang.
RESPONSE: This error message appears because the methyl hydrogen H22c of two units of the complex related by symmetry are oriented toward each other due to the packing of this crystal structure.
;
_vrf_PLAT415_global              
;
PROBLEM: Short Inter D-H..H-X       H11    ..  H11W    ..       2.05 Ang.
RESPONSE: This error message appears because of the orientation of the water hydrogens (H11w and H21W) of water O1W and the aromatic hydrogen H11. While O1w is hydrogen bonding donnor to O1 by means of H21w and a hydrogen bonding acceptor by means of H23w of water O3w. H11w is without a hydrogen bonding acceptor, but inspection of its neighbors has revealed no hydrogen bonding  acceptor near to him. In addition, H12w is hydrogen bonded to carboxylate- oxygen O4 and is also oriented toward the hydrogen (H22A) of a methyl  group. Therefore, there is no problem of assigning their position.
;
_vrf_PLAT415_global_2            
;
PROBLEM: Short Inter D-H..H-X       H12W   ..  H22A    ..       2.02 Ang.
RESPONSE: This error message appears because of the orientation of the water hydrogens (H11w and H21W) of water O1W and the aromatic hydrogen H11. While O1w is hydrogen bonding donnor to O1 by means of H21w and a hydrogen bonding acceptor by means of H23w of water O3w. H11w is without a hydrogen bonding acceptor, but inspection of its neighbors has revealed no hydrogen bonding  acceptor near to him. In addition, H12w is hydrogen bonded to carboxylate- oxygen O4 and is also oriented toward the hydrogen (H22A) of a methyl  group. Therefore, there is no problem of assigning their position
;
_vrf_PLAT417_global_2            
;
PROBLEM: Short Inter D-H..H-D       H13W   ..  H24W    ..       1.93 Ang.
RESPONSE: This error message appears because of the orientation of eight water hydrogens (H13w, H14w, H15w, H16w, H17w,H18W, H24w, H25W, H26w, H27w).  Concerning these hydrogens,the electronic density peak regarding these atoms was first found from the difference Fourier map so that their position was  fixed. While H17w, H27W, H26W, H13W, H15w, H18w and H25W are hydrogen bonded  to O4W, O6W, O4W, O2, O6w, O3 and o8W, respectively.H14W is oriented between  the hydrogen H17w and H26w, H24w is oriented toward H13w, H27w is oriented  toward H16w and H15W. That is why these alerts were generated. In addition  H14w, H24W, H16W are without a hydrogen bonding acceptor, but inspection of  their neighbors has revealed no hydrogen bonding acceptors near to them.  Therefore, there is no problem of assigning their position.Furthermore, the  crystallizing water molecules and acetate give rise to channels that are held together by this mesh of hydrogen bonds.
;
_vrf_PLAT420_global              
;
PROBLEM: D-H Without Acceptor       O4W    --  H14W   ...     Please Check
RESPONSE: This error message appears because of orientation of two water molecules in the crystal structure. Concerning the hydrogens of the water molecules, the electronic density peak regarding these atoms was first  found from the difference Fourier map so that their position was fixed. O4w is a bifurcated hydrogen bonding acceptor by means of H17w and H26w. But its hydrogen atoms (H14w and H24w) are without a hydrogen bonding acceptor. Inspection of their neighbors has reaveled no hydrogen bonding acceptor near to them. Therefore there is no problem of assigning their positions. Concerning O2w, it is a hydrogen bonding acceptor by means of H15w and a hydrogen bonding donnor by means of H12w. Though its hydrogen H22w is without a hydrogen bonding acceptor, inspection of its neighbors has reavealed no hydrogen bonding acceptor near to him. Therefore there is no problem of assigning their position. 
;
_vrf_PLAT420_global_2            
;
PROBLEM: D-H Without Acceptor       O2W    --  H22W   ...     Please Check
RESPONSE: This error message appears because of orientation of two water molecules in the crystal structure. Concerning the hydrogens of the water molecules, the electronic density peak regarding these atoms was first  found from the difference Fourier map so that their position was fixed. O4w is a bifurcated hydrogen bonding acceptor by means of H17w and H26w. But its hydrogen atoms (H14w and H24w) are without a hydrogen bonding acceptor. Inspection of their neighbors has reaveled no hydrogen bonding acceptor near to them. Therefore there is no problem of assigning their positions. Concerning O2w, it is a hydrogen bonding acceptor by means of H15w and a hydrogen bonding donnor by means of H12w. Though its hydrogen H22w is without a hydrogen bonding acceptor, inspection of its neighbors has reavealed no hydrogen bonding acceptor near to him. Therefore there is no problem of assigning their position. 
;
# Added during the CSD deposition process: Monday 16 January 2017 11:16 AM
# end Validation Reply Form



#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C22 H19 Hg N4 O2, 0.5(C10 H8 N2), C2 H3 O2, 8(H2 O)'
_chemical_formula_sum            'C29 H42 Hg N5 O12'
_chemical_formula_weight         853.27

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   12.380(2)
_cell_length_b                   19.659(3)
_cell_length_c                   15.164(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.148(9)
_cell_angle_gamma                90
_cell_volume                     3507.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5193
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      23.63

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       pyramidal
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, vers
        2008/1, University of Göttingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  1.000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_number            27026
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.731
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_ful 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             6429
_reflns_number_gt                4346
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6429
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.101

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.52160(2) 0.77473(2) 0.09382(2) 0.04967(10) Uani 1 d . .
O1 O 0.0302(4) 1.1552(2) 0.3624(3) 0.0751(13) Uani 1 d . .
O1W O 0.0405(3) 1.2743(2) 0.2625(3) 0.0709(13) Uani 1 d . .
H11W H 0.0775 1.3142 0.2944 0.106 Uiso 1 d . .
H21W H 0.0768 1.2318 0.2915 0.106 Uiso 1 d . .
O2 O -0.0782(4) 1.1416(2) 0.4507(4) 0.0896(16) Uani 1 d . .
O2W O 0.1728(3) 1.0973(2) 0.2859(3) 0.0706(13) Uani 1 d . .
H12W H 0.2572 1.0958 0.2897 0.106 Uiso 1 d . .
H22W H 0.1379 1.137 0.2572 0.106 Uiso 1 d . .
O3W O 0.0753(4) 0.7585(2) 0.4236(3) 0.0780(13) Uani 1 d . .
H13W H 0.057 0.764 0.4805 0.117 Uiso 1 d . .
H23W H 0.0055 0.7623 0.3717 0.117 Uiso 1 d . .
O4W O -0.0781(4) 1.1347(2) -0.0102(3) 0.0838(14) Uani 1 d . .
H14W H -0.1181 1.0968 -0.0417 0.126 Uiso 1 d . .
H24W H -0.1173 1.1793 -0.0392 0.126 Uiso 1 d . .
O5W O 0.2048(4) 0.9564(2) 0.3114(3) 0.0839(14) Uani 1 d . .
H15W H 0.1623 0.9979 0.2763 0.126 Uiso 1 d . .
H25W H 0.1995 0.9567 0.3738 0.126 Uiso 1 d . .
O6W O 0.0038(4) 1.0425(2) 0.1310(3) 0.0905(15) Uani 1 d . .
H16W H 0.0031 1.0414 0.1957 0.136 Uiso 1 d . .
H26W H -0.0344 1.0832 0.0974 0.136 Uiso 1 d . .
O7W O -0.0244(4) 1.1021(2) -0.1768(3) 0.0884(15) Uani 1 d . .
H17W H -0.0261 1.102 -0.1115 0.133 Uiso 1 d . .
H27W H -0.0334 1.0546 -0.2006 0.133 Uiso 1 d . .
O8W O 0.2409(4) 0.5754(2) -0.0033(3) 0.0904(15) Uani 1 d . .
H18W H 0.2976 0.6057 -0.0194 0.136 Uiso 1 d . .
H28W H 0.1937 0.6026 0.0273 0.136 Uiso 1 d . .
C28 C 0.7537(8) 0.9845(5) -0.0450(8) 0.107(3) Uani 1 d . .
H28 H 0.8239 0.9806 -0.0549 0.128 Uiso 1 calc . .
C27 C 0.6668(8) 1.0184(4) -0.1073(6) 0.094(3) Uani 1 d . .
H27 H 0.6768 1.0369 -0.1606 0.113 Uiso 1 calc . .
C26 C 0.5658(6) 1.0250(3) -0.0908(5) 0.0695(19) Uani 1 d . .
H26 H 0.5059 1.0482 -0.1326 0.083 Uiso 1 calc . .
C25 C 0.5528(5) 0.9971(3) -0.0115(5) 0.0603(17) Uani 1 d . .
N5 N 0.6369(6) 0.9622(3) 0.0495(5) 0.0833(18) Uani 1 d . .
C29 C 0.7372(7) 0.9569(4) 0.0303(7) 0.100(3) Uani 1 d . .
H29 H 0.7966 0.933 0.0714 0.12 Uiso 1 calc . .
N1 N 0.4208(4) 0.8295(2) -0.0467(3) 0.0419(11) Uani 1 d . .
C5 C 0.4793(4) 0.8381(3) -0.1065(3) 0.0404(13) Uani 1 d . .
C6 C 0.5991(4) 0.8124(2) -0.0771(3) 0.0362(12) Uani 1 d . .
N2 N 0.6381(4) 0.7827(2) 0.0058(3) 0.0445(11) Uani 1 d . .
C10 C 0.7434(5) 0.7596(3) 0.0346(5) 0.0577(16) Uani 1 d . .
H10 H 0.7691 0.7385 0.0923 0.069 Uiso 1 calc . .
C9 C 0.8161(5) 0.7654(3) -0.0166(5) 0.0646(18) Uani 1 d . .
H9 H 0.8898 0.7485 0.0054 0.078 Uiso 1 calc . .
C8 C 0.7777(5) 0.7968(3) -0.1013(5) 0.0611(17) Uani 1 d . .
H8 H 0.8257 0.8024 -0.1373 0.073 Uiso 1 calc . .
C7 C 0.6683(5) 0.8196(3) -0.1322(4) 0.0522(15) Uani 1 d . .
H7 H 0.6405 0.84 -0.1903 0.063 Uiso 1 calc . .
C4 C 0.4302(5) 0.8694(3) -0.1902(4) 0.0557(16) Uani 1 d . .
H4 H 0.4712 0.8753 -0.2316 0.067 Uiso 1 calc . .
C3 C 0.3207(6) 0.8919(3) -0.2123(5) 0.0665(18) Uani 1 d . .
H3 H 0.287 0.9135 -0.2688 0.08 Uiso 1 calc . .
C2 C 0.2612(5) 0.8828(3) -0.1517(5) 0.0654(18) Uani 1 d . .
H2 H 0.1863 0.8974 -0.1658 0.078 Uiso 1 calc . .
C1 C 0.3148(5) 0.8514(3) -0.0693(4) 0.0533(15) Uani 1 d . .
H1 H 0.2749 0.8452 -0.0272 0.064 Uiso 1 calc . .
O4 O 0.6139(3) 0.6614(2) 0.1454(3) 0.0567(11) Uani 1 d . .
C21 C 0.5280(6) 0.6280(3) 0.1026(4) 0.0486(15) Uani 1 d . .
O3 O 0.4406(4) 0.6563(2) 0.0534(3) 0.0629(12) Uani 1 d . .
C22 C 0.5311(5) 0.5513(3) 0.1126(5) 0.078(2) Uani 1 d . .
H22A H 0.6043 0.5376 0.1528 0.117 Uiso 1 calc . .
H22B H 0.4734 0.5371 0.1387 0.117 Uiso 1 calc . .
H22C H 0.5175 0.5308 0.0527 0.117 Uiso 1 calc . .
N3 N 0.6208(4) 0.8324(2) 0.2336(3) 0.0477(12) Uani 1 d . .
C19 C 0.2257(5) 0.7655(3) 0.2039(5) 0.0604(17) Uani 1 d . .
H19 H 0.1526 0.7476 0.1824 0.073 Uiso 1 calc . .
C18 C 0.2634(6) 0.7962(3) 0.2878(5) 0.0604(18) Uani 1 d . .
H18 H 0.216 0.7997 0.3246 0.072 Uiso 1 calc . .
C17 C 0.3722(5) 0.8225(3) 0.3186(4) 0.0530(15) Uani 1 d . .
H17 H 0.3987 0.8434 0.3764 0.064 Uiso 1 calc . .
C15 C 0.5600(5) 0.8441(3) 0.2911(4) 0.0440(13) Uani 1 d . .
C14 C 0.6067(6) 0.8792(3) 0.3725(5) 0.072(2) Uani 1 d . .
H14 H 0.5639 0.8878 0.4119 0.087 Uiso 1 calc . .
C13 C 0.7160(7) 0.9012(4) 0.3948(6) 0.101(3) Uani 1 d . .
H13 H 0.748 0.9257 0.4491 0.122 Uiso 1 calc . .
C12 C 0.7784(6) 0.8872(4) 0.3374(6) 0.083(2) Uani 1 d . .
H12 H 0.8542 0.9004 0.3527 0.099 Uiso 1 calc . .
C11 C 0.7272(5) 0.8536(3) 0.2574(5) 0.0652(18) Uani 1 d . .
H11 H 0.7691 0.8449 0.2173 0.078 Uiso 1 calc . .
C23 C -0.0261(5) 1.1200(3) 0.4006(4) 0.0536(15) Uani 1 d . .
C24 C -0.0287(5) 1.0442(3) 0.3817(5) 0.071(2) Uani 1 d . .
H24A H 0.0157 1.0344 0.3414 0.107 Uiso 1 calc . .
H24B H 0.0022 1.0201 0.4391 0.107 Uiso 1 calc . .
H24C H -0.1058 1.03 0.3525 0.107 Uiso 1 calc . .
N4 N 0.4036(4) 0.7867(2) 0.1800(3) 0.0437(11) Uani 1 d . .
C16 C 0.4412(4) 0.8173(3) 0.2632(4) 0.0410(13) Uani 1 d . .
C20 C 0.2976(5) 0.7614(3) 0.1514(4) 0.0548(16) Uani 1 d . .
H20 H 0.2721 0.7402 0.0938 0.066 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Hg1 N2 2.254(4) . ?
Hg1 N4 2.256(4) . ?
Hg1 N1 2.367(4) . ?
Hg1 N3 2.380(4) . ?
Hg1 O4 2.514(4) . ?
Hg1 O3 2.534(4) . ?
O1 C23 1.246(7) . ?
O1W H11W 0.9593 . ?
O1W H21W 0.9855 . ?
O2 C23 1.217(7) . ?
O2W H12W 1.0293 . ?
O2W H22W 0.9312 . ?
O3W H13W 0.9645 . ?
O3W H23W 0.9739 . ?
O4W H14W 0.9395 . ?
O4W H24W 1.0305 . ?
O5W H15W 1.0254 . ?
O5W H25W 0.9676 . ?
O6W H16W 0.9848 . ?
O6W H26W 0.9868 . ?
O7W H17W 0.9973 . ?
O7W H27W 0.9952 . ?
O8W H18W 1.0059 . ?
O8W H28W 1.0053 . ?
C28 C29 1.336(11) . ?
C28 C27 1.365(11) . ?
C28 H28 0.93 . ?
C27 C26 1.355(10) . ?
C27 H27 0.93 . ?
C26 C25 1.376(9) . ?
C26 H26 0.93 . ?
C25 N5 1.346(8) . ?
C25 C25 1.460(12) 3_675 ?
N5 C29 1.364(10) . ?
C29 H29 0.93 . ?
N1 C1 1.320(7) . ?
N1 C5 1.336(6) . ?
C5 C4 1.372(7) . ?
C5 C6 1.497(7) . ?
C6 N2 1.333(6) . ?
C6 C7 1.377(7) . ?
N2 C10 1.320(7) . ?
C10 C9 1.365(8) . ?
C10 H10 0.93 . ?
C9 C8 1.369(9) . ?
C9 H9 0.93 . ?
C8 C7 1.365(8) . ?
C8 H8 0.93 . ?
C7 H7 0.93 . ?
C4 C3 1.364(8) . ?
C4 H4 0.93 . ?
C3 C2 1.358(8) . ?
C3 H3 0.93 . ?
C2 C1 1.366(8) . ?
C2 H2 0.93 . ?
C1 H1 0.93 . ?
O4 C21 1.247(6) . ?
C21 O3 1.239(7) . ?
C21 C22 1.514(9) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
N3 C11 1.320(7) . ?
N3 C15 1.337(6) . ?
C19 C18 1.353(9) . ?
C19 C20 1.369(8) . ?
C19 H19 0.93 . ?
C18 C17 1.381(8) . ?
C18 H18 0.93 . ?
C17 C16 1.375(7) . ?
C17 H17 0.93 . ?
C15 C14 1.375(8) . ?
C15 C16 1.494(7) . ?
C14 C13 1.359(9) . ?
C14 H14 0.93 . ?
C13 C12 1.359(10) . ?
C13 H13 0.93 . ?
C12 C11 1.353(9) . ?
C12 H12 0.93 . ?
C11 H11 0.93 . ?
C23 C24 1.516(8) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
N4 C20 1.342(7) . ?
N4 C16 1.343(7) . ?
C20 H20 0.93 . ?

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
N2 Hg1 N4 169.99(15) . . ?
N2 Hg1 N1 72.00(16) . . ?
N4 Hg1 N1 102.62(16) . . ?
N2 Hg1 N3 104.27(16) . . ?
N4 Hg1 N3 71.44(16) . . ?
N1 Hg1 N3 124.44(15) . . ?
N2 Hg1 O4 86.16(14) . . ?
N4 Hg1 O4 103.07(13) . . ?
N1 Hg1 O4 138.14(13) . . ?
N3 Hg1 O4 94.97(14) . . ?
N2 Hg1 O3 101.45(14) . . ?
N4 Hg1 O3 87.55(14) . . ?
N1 Hg1 O3 98.21(14) . . ?
N3 Hg1 O3 135.14(14) . . ?
O4 Hg1 O3 50.85(14) . . ?
H11W O1W H21W 112.9 . . ?
H12W O2W H22W 111.4 . . ?
H13W O3W H23W 108.5 . . ?
H14W O4W H24W 110.8 . . ?
H15W O5W H25W 108.9 . . ?
H16W O6W H26W 112.3 . . ?
H17W O7W H27W 108.8 . . ?
H18W O8W H28W 110.4 . . ?
C29 C28 C27 119.5(9) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C26 C27 C28 119.6(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N5 C25 C26 121.9(6) . . ?
N5 C25 C25 115.8(9) . 3_675 ?
C26 C25 C25 122.3(8) . 3_675 ?
C25 N5 C29 116.9(7) . . ?
C28 C29 N5 122.9(9) . . ?
C28 C29 H29 118.6 . . ?
N5 C29 H29 118.6 . . ?
C1 N1 C5 119.2(5) . . ?
C1 N1 Hg1 125.8(4) . . ?
C5 N1 Hg1 115.0(3) . . ?
N1 C5 C4 120.5(5) . . ?
N1 C5 C6 116.9(5) . . ?
C4 C5 C6 122.6(5) . . ?
N2 C6 C7 120.4(5) . . ?
N2 C6 C5 117.5(5) . . ?
C7 C6 C5 122.0(5) . . ?
C10 N2 C6 119.5(5) . . ?
C10 N2 Hg1 121.9(4) . . ?
C6 N2 Hg1 118.6(4) . . ?
N2 C10 C9 122.8(6) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C9 C8 118.2(6) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C21 O4 Hg1 94.2(4) . . ?
O3 C21 O4 121.4(6) . . ?
O3 C21 C22 119.8(6) . . ?
O4 C21 C22 118.8(6) . . ?
C21 O3 Hg1 93.5(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 N3 C15 118.9(5) . . ?
C11 N3 Hg1 126.0(4) . . ?
C15 N3 Hg1 115.1(4) . . ?
C18 C19 C20 118.4(6) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N3 C15 C14 120.5(6) . . ?
N3 C15 C16 117.3(5) . . ?
C14 C15 C16 122.2(6) . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C11 C12 C13 118.1(7) . . ?
C11 C12 H12 121 . . ?
C13 C12 H12 121 . . ?
N3 C11 C12 123.3(7) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
O2 C23 O1 125.3(6) . . ?
O2 C23 C24 118.5(6) . . ?
O1 C23 C24 116.2(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 N4 C16 119.2(5) . . ?
C20 N4 Hg1 121.2(4) . . ?
C16 N4 Hg1 119.6(4) . . ?
N4 C16 C17 120.5(5) . . ?
N4 C16 C15 116.5(5) . . ?
C17 C16 C15 123.0(5) . . ?
N4 C20 C19 122.5(6) . . ?
N4 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?

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
C29 C28 C27 C26 1.5(13) . . . . ?
C28 C27 C26 C25 -0.2(11) . . . . ?
C27 C26 C25 N5 -1.3(10) . . . . ?
C27 C26 C25 C25 179.0(7) . . . 3_675 ?
C26 C25 N5 C29 1.3(9) . . . . ?
C25 C25 N5 C29 -179.0(7) 3_675 . . . ?
C27 C28 C29 N5 -1.5(13) . . . . ?
C25 N5 C29 C28 0.0(11) . . . . ?
C1 N1 C5 C4 0.3(7) . . . . ?
Hg1 N1 C5 C4 -179.7(4) . . . . ?
C1 N1 C5 C6 179.9(4) . . . . ?
Hg1 N1 C5 C6 -0.2(5) . . . . ?
N1 C5 C6 N2 0.5(7) . . . . ?
C4 C5 C6 N2 -180.0(5) . . . . ?
N1 C5 C6 C7 -178.7(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C7 C6 N2 C10 -0.5(8) . . . . ?
C5 C6 N2 C10 -179.7(5) . . . . ?
C7 C6 N2 Hg1 178.6(4) . . . . ?
C5 C6 N2 Hg1 -0.6(6) . . . . ?
C6 N2 C10 C9 0.8(9) . . . . ?
Hg1 N2 C10 C9 -178.4(5) . . . . ?
N2 C10 C9 C8 0.3(10) . . . . ?
C10 C9 C8 C7 -1.4(10) . . . . ?
C9 C8 C7 C6 1.7(10) . . . . ?
N2 C6 C7 C8 -0.7(8) . . . . ?
C5 C6 C7 C8 178.5(5) . . . . ?
N1 C5 C4 C3 -0.1(9) . . . . ?
C6 C5 C4 C3 -179.6(5) . . . . ?
C5 C4 C3 C2 -0.3(10) . . . . ?
C4 C3 C2 C1 0.6(10) . . . . ?
C5 N1 C1 C2 0.0(8) . . . . ?
Hg1 N1 C1 C2 180.0(4) . . . . ?
C3 C2 C1 N1 -0.4(9) . . . . ?
Hg1 O4 C21 O3 2.6(5) . . . . ?
Hg1 O4 C21 C22 -176.6(4) . . . . ?
O4 C21 O3 Hg1 -2.6(5) . . . . ?
C22 C21 O3 Hg1 176.6(4) . . . . ?
C20 C19 C18 C17 -0.1(9) . . . . ?
C19 C18 C17 C16 0.3(9) . . . . ?
C11 N3 C15 C14 1.8(8) . . . . ?
Hg1 N3 C15 C14 -177.7(4) . . . . ?
C11 N3 C15 C16 -177.9(5) . . . . ?
Hg1 N3 C15 C16 2.6(6) . . . . ?
N3 C15 C14 C13 -0.9(10) . . . . ?
C16 C15 C14 C13 178.8(6) . . . . ?
C15 C14 C13 C12 -1.2(12) . . . . ?
C14 C13 C12 C11 2.4(13) . . . . ?
C15 N3 C11 C12 -0.5(9) . . . . ?
Hg1 N3 C11 C12 178.9(5) . . . . ?
C13 C12 C11 N3 -1.6(12) . . . . ?
C20 N4 C16 C17 0.2(7) . . . . ?
Hg1 N4 C16 C17 -177.1(4) . . . . ?
C20 N4 C16 C15 179.7(5) . . . . ?
Hg1 N4 C16 C15 2.4(6) . . . . ?
C18 C17 C16 N4 -0.4(8) . . . . ?
C18 C17 C16 C15 -179.9(5) . . . . ?
N3 C15 C16 N4 -3.4(7) . . . . ?
C14 C15 C16 N4 176.9(5) . . . . ?
N3 C15 C16 C17 176.1(5) . . . . ?
C14 C15 C16 C17 -3.6(8) . . . . ?
C16 N4 C20 C19 0.1(8) . . . . ?
Hg1 N4 C20 C19 177.3(4) . . . . ?
C18 C19 C20 N4 -0.1(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H12W O4 1.03 2.05 2.817(6) 129.3 2_655
O3W H13W O2 0.96 2.1 2.729(7) 121 3_576
O3W H23W O1W 0.97 1.95 2.756(7) 138.6 2_545
O5W H15W O2W 1.03 1.96 2.808(6) 138 .
O5W H15W O6W 1.03 2.6 3.507(6) 146.8 .
O5W H25W O8W 0.97 1.88 2.775(7) 152.3 4_576
O6W H26W O4W 0.99 1.85 2.748(6) 149.3 .
O7W H17W O4W 1 1.95 2.878(7) 153.6 .
O7W H27W O6W 1 2.16 2.919(6) 132.1 3_575
O8W H18W O3 1.01 2.03 2.837(6) 135.5 .
O8W H28W O2 1.01 1.74 2.718(7) 161.9 2_545

# start Validation Reply Form
_vrf_PLAT417_I                   
;
PROBLEM: Short Inter D-H..H-D       H14W   ..  H17W    ..       1.74 Ang.  
RESPONSE: This error message appears because of the orientation of eight water
hydrogens (H13w, H14w, H15w, H16w, H17w,H18W, H24w, H25W, H26w, H27w). 
Concerning these hydrogens,the electronic density peak regarding these atoms
was first found from the difference Fourier map so that their position was 
fixed. While H17w, H27W, H26W, H13W, H15w, H18w and H25W are hydrogen bonded 
to O4W, O6W, O4W, O2, O6w, O3 and o8W, respectively.H14W is oriented between 
the hydrogen H17w and H26w, H24w is oriented toward H13w, H27w is oriented 
toward H16w and H15W. That is why these alerts were generated. In addition 
H14w, H24W, H16W are without a hydrogen bonding acceptor, but inspection of 
their neighbors has revealed no hydrogen bonding acceptors near to them. 
Therefore, there is no problem of assigning their position.Furthermore, the 
crystallizing water molecules and acetate give rise to channels that are held
together by this mesh of hydrogen bonds.
;
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn     H22C   ..  H22C    ..       1.94 Ang.  
RESPONSE: This error message appears because the methyl hydrogen H22c of two
units of the complex related by symmetry are oriented toward each other due
to the packing of this crystal structure.
;
_vrf_PLAT415_I                   
;
PROBLEM: Short Inter D-H..H-X       H11    ..  H11W    ..       2.04 Ang.  
RESPONSE: This error message appears because of the orientation of the water
hydrogens (H11w and H21W) of water O1W and the aromatic hydrogen H11. While
O1w is hydrogen bonding donnor to O1 by means of H21w and a hydrogen bonding
acceptor by means of H23w of water O3w. H11w is without a hydrogen bonding
acceptor, but inspection of its neighbors has revealed no hydrogen bonding 
acceptor near to him. In addition, H12w is hydrogen bonded to carboxylate-
oxygen O4 and is also oriented toward the hydrogen (H22A) of a methyl 
group. Therefore, there is no problem of assigning their position. 
;
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor       O4W    --  H14W   ...     Please Check 
RESPONSE: This error message appears because of orientation of two water
molecules in the crystal structure. Concerning the hydrogens of the water
molecules, the electronic density peak regarding these atoms was first 
found from the difference Fourier map so that their position was fixed.
O4w is a bifurcated hydrogen bonding acceptor by means of H17w and H26w.
But its hydrogen atoms (H14w and H24w) are without a hydrogen bonding
acceptor. Inspection of their neighbors has reaveled no hydrogen bonding
acceptor near to them. Therefore there is no problem of assigning their
positions. Concerning O2w, it is a hydrogen bonding acceptor by means of
H15w and a hydrogen bonding donnor by means of H12w. Though its hydrogen
H22w is without a hydrogen bonding acceptor, inspection of its neighbors
has reavealed no hydrogen bonding acceptor near to him. Therefore there
is no problem of assigning their position. 
;
# end Validation Reply Form 

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1538392'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H34 N4 O12 Zn3'
_chemical_formula_sum            'C32 H34 N4 O12 Zn3'
_chemical_formula_weight         862.80

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0907(3)
_cell_length_b                   9.8783(5)
_cell_length_c                   12.7432(6)
_cell_angle_alpha                106.076(2)
_cell_angle_beta                 98.523(2)
_cell_angle_gamma                108.795(2)
_cell_volume                     894.34(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4434
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.33

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             440
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M.: SADABS --- Bruker AXS area detector scaling and absorption, 
version 2008/1, University of Gottingen, Germany 2008
;
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_number            7034
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_ful 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_number_total             3210
_reflns_number_gt                2886
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.2343P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3210
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.068
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.20088(3) 0.34909(3) 0.23435(2) 0.03822(9) Uani 1 d . .
Zn2 Zn 0.5 0.5 0.5 0.03905(11) Uani 1 d . .
O1 O 0.2520(2) 0.3488(2) 0.49733(13) 0.0538(4) Uani 1 d . .
O2 O 0.0636(2) 0.23855(18) 0.32509(13) 0.0489(4) Uani 1 d . .
O3 O 0.5551(2) 0.32793(19) 0.39101(13) 0.0521(4) Uani 1 d . .
O4 O 0.3734(2) 0.2441(2) 0.21885(14) 0.0632(5) Uani 1 d . .
O5 O 0.36820(19) 0.54528(16) 0.35848(12) 0.0429(4) Uani 1 d . .
N2 N -0.0194(2) 0.4170(2) 0.19295(14) 0.0393(4) Uani 1 d . .
O6 O 0.3827(2) 0.6306(2) 0.21763(14) 0.0621(5) Uani 1 d . .
C11 C 0.1061(3) 0.2600(2) 0.42836(18) 0.0410(5) Uani 1 d . .
C12 C -0.0376(4) 0.1690(4) 0.4723(2) 0.0768(9) Uani 1 d . .
H12A H 0.017 0.1682 0.5442 0.115 Uiso 1 calc . .
H12B H -0.0958 0.0663 0.4197 0.115 Uiso 1 calc . .
H12C H -0.1255 0.2144 0.4809 0.115 Uiso 1 calc . .
C13 C 0.4987(3) 0.2456(3) 0.29025(19) 0.0428(5) Uani 1 d . .
C14 C 0.5848(4) 0.1355(3) 0.2452(2) 0.0624(7) Uani 1 d . .
H14A H 0.7138 0.1849 0.2741 0.094 Uiso 1 calc . .
H14B H 0.5537 0.1025 0.164 0.094 Uiso 1 calc . .
H14C H 0.542 0.049 0.2686 0.094 Uiso 1 calc . .
C6 C -0.1041(3) 0.3709(2) 0.08325(17) 0.0361(4) Uani 1 d . .
C7 C -0.2498(3) 0.4073(3) 0.0483(2) 0.0491(6) Uani 1 d . .
H7 H -0.3062 0.376 -0.0282 0.059 Uiso 1 calc . .
C8 C -0.3097(3) 0.4900(3) 0.1283(2) 0.0531(6) Uani 1 d . .
H8 H -0.4078 0.5146 0.1065 0.064 Uiso 1 calc . .
C9 C -0.2238(3) 0.5362(3) 0.2411(2) 0.0523(6) Uani 1 d . .
H9 H -0.2627 0.5921 0.2965 0.063 Uiso 1 calc . .
C10 C -0.0794(3) 0.4978(3) 0.26941(19) 0.0492(6) Uani 1 d . .
H10 H -0.0204 0.5295 0.3455 0.059 Uiso 1 calc . .
C5 C -0.0341(3) 0.2760(2) 0.00399(17) 0.0368(4) Uani 1 d . .
N1 N 0.1067(2) 0.2510(2) 0.05329(14) 0.0422(4) Uani 1 d . .
C1 C 0.1739(4) 0.1635(3) -0.0132(2) 0.0556(6) Uani 1 d . .
H1 H 0.2717 0.1461 0.0202 0.067 Uiso 1 calc . .
C2 C 0.1045(4) 0.0981(3) -0.1287(2) 0.0638(7) Uani 1 d . .
H2 H 0.1544 0.0378 -0.1723 0.077 Uiso 1 calc . .
C3 C -0.0393(4) 0.1237(3) -0.1782(2) 0.0620(7) Uani 1 d . .
H3 H -0.0897 0.0796 -0.2559 0.074 Uiso 1 calc . .
C4 C -0.1083(3) 0.2156(3) -0.11133(19) 0.0494(6) Uani 1 d . .
H4 H -0.2038 0.2365 -0.1437 0.059 Uiso 1 calc . .
C15 C 0.4139(3) 0.6547(3) 0.31918(19) 0.0421(5) Uani 1 d . .
C16 C 0.5012(4) 0.8137(3) 0.4032(3) 0.0727(8) Uani 1 d . .
H16A H 0.6246 0.8576 0.4009 0.109 Uiso 1 calc . .
H16B H 0.4981 0.8113 0.4777 0.109 Uiso 1 calc . .
H16C H 0.437 0.8742 0.385 0.109 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O4 1.9907(17) . ?
Zn1 O2 2.0154(15) . ?
Zn1 O5 2.0168(14) . ?
Zn1 N2 2.1430(17) . ?
Zn1 N1 2.1467(17) . ?
Zn2 O1 2.0687(14) 2_666 ?
Zn2 O1 2.0687(14) . ?
Zn2 O3 2.0932(17) . ?
Zn2 O3 2.0932(17) 2_666 ?
Zn2 O5 2.1848(14) . ?
Zn2 O5 2.1848(14) 2_666 ?
O1 C11 1.238(3) . ?
O2 C11 1.249(3) . ?
O3 C13 1.236(3) . ?
O4 C13 1.251(3) . ?
O5 C15 1.286(3) . ?
N2 C10 1.334(3) . ?
N2 C6 1.339(3) . ?
O6 C15 1.220(3) . ?
C11 C12 1.507(3) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.503(3) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C6 C7 1.387(3) . ?
C6 C5 1.486(3) . ?
C7 C8 1.372(3) . ?
C7 H7 0.93 . ?
C8 C9 1.375(3) . ?
C8 H8 0.93 . ?
C9 C10 1.370(3) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C5 N1 1.344(3) . ?
C5 C4 1.378(3) . ?
N1 C1 1.340(3) . ?
C1 C2 1.376(4) . ?
C1 H1 0.93 . ?
C2 C3 1.369(4) . ?
C2 H2 0.93 . ?
C3 C4 1.379(4) . ?
C3 H3 0.93 . ?
C4 H4 0.93 . ?
C15 C16 1.497(4) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?

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
O4 Zn1 O2 97.53(8) . . ?
O4 Zn1 O5 98.29(7) . . ?
O2 Zn1 O5 100.42(6) . . ?
O4 Zn1 N2 161.00(7) . . ?
O2 Zn1 N2 88.74(7) . . ?
O5 Zn1 N2 98.17(6) . . ?
O4 Zn1 N1 85.75(7) . . ?
O2 Zn1 N1 117.76(7) . . ?
O5 Zn1 N1 140.83(7) . . ?
N2 Zn1 N1 75.49(7) . . ?
O1 Zn2 O1 180.00(8) 2_666 . ?
O1 Zn2 O3 87.43(7) 2_666 . ?
O1 Zn2 O3 92.57(7) . . ?
O1 Zn2 O3 92.57(7) 2_666 2_666 ?
O1 Zn2 O3 87.43(7) . 2_666 ?
O3 Zn2 O3 180 . 2_666 ?
O1 Zn2 O5 90.32(6) 2_666 . ?
O1 Zn2 O5 89.68(6) . . ?
O3 Zn2 O5 91.96(6) . . ?
O3 Zn2 O5 88.04(6) 2_666 . ?
O1 Zn2 O5 89.68(6) 2_666 2_666 ?
O1 Zn2 O5 90.32(6) . 2_666 ?
O3 Zn2 O5 88.04(6) . 2_666 ?
O3 Zn2 O5 91.96(6) 2_666 2_666 ?
O5 Zn2 O5 180 . 2_666 ?
C11 O1 Zn2 139.03(14) . . ?
C11 O2 Zn1 129.27(14) . . ?
C13 O3 Zn2 137.36(15) . . ?
C13 O4 Zn1 131.67(16) . . ?
C15 O5 Zn1 110.55(13) . . ?
C15 O5 Zn2 133.45(13) . . ?
Zn1 O5 Zn2 110.94(6) . . ?
C10 N2 C6 118.67(19) . . ?
C10 N2 Zn1 124.13(15) . . ?
C6 N2 Zn1 117.17(14) . . ?
O1 C11 O2 126.7(2) . . ?
O1 C11 C12 117.5(2) . . ?
O2 C11 C12 115.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O4 126.1(2) . . ?
O3 C13 C14 119.2(2) . . ?
O4 C13 C14 114.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C6 C7 121.4(2) . . ?
N2 C6 C5 115.31(18) . . ?
C7 C6 C5 123.29(19) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.2(2) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 114.96(17) . . ?
C4 C5 C6 123.02(19) . . ?
C1 N1 C5 118.00(19) . . ?
C1 N1 Zn1 124.91(15) . . ?
C5 N1 Zn1 117.06(14) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O6 C15 O5 121.5(2) . . ?
O6 C15 C16 121.3(2) . . ?
O5 C15 C16 117.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O1 C11 O2 -2.2(4) . . . . ?
Zn2 O1 C11 C12 178.7(2) . . . . ?
Zn1 O2 C11 O1 -6.0(4) . . . . ?
Zn1 O2 C11 C12 173.1(2) . . . . ?
Zn2 O3 C13 O4 -1.4(4) . . . . ?
Zn2 O3 C13 C14 178.33(17) . . . . ?
Zn1 O4 C13 O3 -6.7(4) . . . . ?
Zn1 O4 C13 C14 173.50(18) . . . . ?
C10 N2 C6 C7 0.9(3) . . . . ?
Zn1 N2 C6 C7 179.03(16) . . . . ?
C10 N2 C6 C5 -177.49(19) . . . . ?
Zn1 N2 C6 C5 0.7(2) . . . . ?
N2 C6 C7 C8 -1.1(3) . . . . ?
C5 C6 C7 C8 177.1(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C6 N2 C10 C9 -0.1(3) . . . . ?
Zn1 N2 C10 C9 -178.10(18) . . . . ?
C8 C9 C10 N2 -0.5(4) . . . . ?
N2 C6 C5 N1 -0.9(3) . . . . ?
C7 C6 C5 N1 -179.16(19) . . . . ?
N2 C6 C5 C4 178.2(2) . . . . ?
C7 C6 C5 C4 -0.1(3) . . . . ?
C4 C5 N1 C1 -0.5(3) . . . . ?
C6 C5 N1 C1 178.6(2) . . . . ?
C4 C5 N1 Zn1 -178.44(17) . . . . ?
C6 C5 N1 Zn1 0.6(2) . . . . ?
C5 N1 C1 C2 -0.4(4) . . . . ?
Zn1 N1 C1 C2 177.4(2) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
N1 C5 C4 C3 1.5(4) . . . . ?
C6 C5 C4 C3 -177.4(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
Zn1 O5 C15 O6 -11.9(3) . . . . ?
Zn2 O5 C15 O6 139.90(18) . . . . ?
Zn1 O5 C15 C16 166.03(19) . . . . ?
Zn2 O5 C15 C16 -42.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14A O2 0.96 2.65 3.577(3) 163.1 1_655
C7 H7 O6 0.93 2.38 3.277(3) 162.4 2_565
C9 H9 O1 0.93 2.51 3.279(3) 140.2 2_566
C1 H1 O4 0.93 2.35 2.905(3) 117.7 .
C4 H4 O6 0.93 2.49 3.390(3) 162.3 2_565
C16 H16B O3 0.96 2.45 3.319(3) 151.1 2_666

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
