# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_dd298
_database_code_depnum_ccdc_archive 'CCDC 1407549'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Zn2 C25 H37 N4 O7), (Zn1 S4 C4 N4), 3(H2 O)'
_chemical_formula_sum            'C54 H80 N12 O17 S4 Zn5'
_chemical_formula_weight         1624.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.862(5)
_cell_length_b                   8.859(3)
_cell_length_c                   22.798(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.291(3)
_cell_angle_gamma                90
_cell_volume                     3549.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    423
_cell_measurement_theta_min      1.21
_cell_measurement_theta_max      24.53

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2859
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_absorpt_special_details   
;
The calculated molar mass, density and absorption coefficient include 
six  water  molecules per cell which do not 
appear in the final files because of the  refinements
carried out with data subjected to SQUEEZE.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22390
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.206
_diffrn_reflns_theta_max         24.526
_diffrn_reflns_theta_full        24.526
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5880
_reflns_number_gt                3995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1597P)²+33.3490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5880
_refine_ls_number_parameters     432
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.3027
_refine_ls_wR_factor_gt          0.2886
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.76542(7) 0.23003(14) 0.02319(5) 0.0465(4) Uani 1 1 d . . . . .
Zn2 Zn 0.89913(7) 0.38267(14) 0.14293(6) 0.0517(4) Uani 1 1 d . . . . .
Zn3 Zn 0.7500 0.2607(2) -0.2500 0.0624(6) Uani 1 2 d S T P . .
N4 N 0.9542(6) 0.4656(12) 0.2517(5) 0.074(3) Uani 1 1 d . . . . .
N5 N 0.6609(7) 0.1351(14) -0.2659(6) 0.088(4) Uani 1 1 d . . . . .
N6 N 0.7585(7) 0.3894(13) -0.1783(6) 0.078(3) Uani 1 1 d . . . . .
C26 C 0.6071(8) 0.0704(15) -0.2681(6) 0.070(3) Uani 1 1 d . . . . .
C27 C 0.7456(7) 0.4575(17) -0.1400(6) 0.069(3) Uani 1 1 d . . . . .
S1 S 0.5310(3) -0.0154(6) -0.2721(3) 0.1213(18) Uani 1 1 d . . . . .
S2 S 0.7294(3) 0.5449(8) -0.0861(2) 0.131(2) Uani 1 1 d . . . . .
N1 N 0.7770(5) 0.1234(10) -0.0503(4) 0.055(2) Uani 1 1 d . . . . .
N2 N 1.0012(5) 0.4497(12) 0.1463(5) 0.070(3) Uani 1 1 d . . . . .
O1 O 0.8787(4) 0.2955(9) 0.0526(3) 0.0545(19) Uani 1 1 d . . . . .
O3 O 0.8484(8) 0.5031(14) 0.3154(5) 0.118(4) Uani 1 1 d . . . . .
O4 O 0.7286(4) 0.4149(9) 0.0500(4) 0.060(2) Uani 1 1 d . . . . .
O5 O 0.8214(4) 0.5431(8) 0.1204(3) 0.0581(19) Uani 1 1 d . . . . .
O6 O 0.7796(4) 0.0838(7) 0.0922(3) 0.0469(17) Uani 1 1 d . . . . .
O7 O 0.8644(4) 0.1996(8) 0.1730(3) 0.0545(19) Uani 1 1 d . . . . .
C1 C 0.8368(7) 0.1175(14) -0.0640(5) 0.060(3) Uani 1 1 d . . . . .
H1 H 0.8329 0.0627 -0.0998 0.072 Uiso 1 1 calc R U . . .
C2 C 0.9099(6) 0.1860(13) -0.0303(5) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.9650(7) 0.1572(14) -0.0571(6) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.9509 0.0995 -0.0936 0.077 Uiso 1 1 calc R U . . .
C4 C 1.0378(8) 0.2094(17) -0.0325(7) 0.075(4) Uani 1 1 d . . . . .
C5 C 1.0557(7) 0.2958(16) 0.0209(7) 0.074(4) Uani 1 1 d . . . . .
H5 H 1.1045 0.3357 0.0383 0.088 Uiso 1 1 calc R U . . .
C6 C 1.0035(7) 0.3271(13) 0.0510(6) 0.059(3) Uani 1 1 d . . . . .
C7 C 0.9288(6) 0.2732(11) 0.0252(5) 0.050(3) Uani 1 1 d . . . . .
C8 C 1.0327(7) 0.4180(15) 0.1073(8) 0.079(4) Uani 1 1 d . . . . .
H8 H 1.0809 0.4587 0.1160 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7089(7) 0.0433(18) -0.0920(6) 0.078(4) Uani 0.7 1 d . . P A 2
H9A H 0.7061 -0.0562 -0.0752 0.093 Uiso 0.7 1 calc R U P A 2
H9B H 0.7112 0.0317 -0.1335 0.093 Uiso 0.7 1 calc R U P A 2
C10 C 0.6404(11) 0.134(3) -0.0958(8) 0.082(6) Uani 0.7 1 d . . P A 2
H10A H 0.5946 0.0831 -0.1225 0.099 Uiso 0.7 1 calc R U P A 2
H10B H 0.6424 0.2322 -0.1142 0.099 Uiso 0.7 1 calc R U P A 2
C9' C 0.7089(7) 0.0433(18) -0.0920(6) 0.078(4) Uani 0.3 1 d . . P A 1
H9'1 H 0.6798 0.1090 -0.1263 0.093 Uiso 0.3 1 calc R U P A 1
H9'2 H 0.7241 -0.0449 -0.1097 0.093 Uiso 0.3 1 calc R U P A 1
C10' C 0.663(2) -0.002(5) -0.0575(19) 0.064(11) Uani 0.3 1 d . . P A 1
H10C H 0.6915 -0.0674 -0.0229 0.077 Uiso 0.3 1 calc R U P A 1
H10D H 0.6183 -0.0553 -0.0845 0.077 Uiso 0.3 1 calc R U P A 1
N3 N 0.6383(5) 0.1545(13) -0.0305(4) 0.065(3) Uani 0.7 1 d . . P A 2
O2 O 0.5397(12) 0.179(2) 0.0396(11) 0.090(5) Uani 0.7 1 d . . P A 2
C11 C 0.5813(13) 0.283(3) -0.0412(15) 0.103(11) Uani 0.7 1 d . . P A 2
H11A H 0.5352 0.2576 -0.0763 0.124 Uiso 0.7 1 calc R U P A 2
H11B H 0.6023 0.3739 -0.0518 0.124 Uiso 0.7 1 calc R U P A 2
C12 C 0.5617(16) 0.311(2) 0.0181(16) 0.088(8) Uani 0.7 1 d . . P A 2
H12A H 0.6058 0.3531 0.0511 0.105 Uiso 0.7 1 calc R U P A 2
H12B H 0.5209 0.3846 0.0083 0.105 Uiso 0.7 1 calc R U P A 2
C13 C 0.5979(11) 0.066(3) 0.0493(9) 0.070(5) Uiso 0.7 1 d . . P A 2
H13A H 0.5824 -0.0250 0.0649 0.085 Uiso 0.7 1 calc R U P A 2
H13B H 0.6444 0.1017 0.0815 0.085 Uiso 0.7 1 calc R U P A 2
C14 C 0.6140(11) 0.029(2) -0.0065(13) 0.073(6) Uani 0.7 1 d . . P A 2
H14A H 0.6530 -0.0483 0.0038 0.088 Uiso 0.7 1 calc R U P A 2
H14B H 0.5684 -0.0114 -0.0384 0.088 Uiso 0.7 1 calc R U P A 2
N3' N 0.6383(5) 0.1545(13) -0.0305(4) 0.065(3) Uani 0.3 1 d D . P A 1
C11' C 0.573(2) 0.225(6) -0.0775(19) 0.083(17) Uiso 0.3 1 d D . P A 1
H11C H 0.5876 0.2764 -0.1092 0.100 Uiso 0.3 1 calc R U P A 1
H11D H 0.5338 0.1520 -0.0980 0.100 Uiso 0.3 1 calc R U P A 1
C12' C 0.550(3) 0.323(6) -0.044(2) 0.061(14) Uiso 0.3 1 d . . P A 1
H12C H 0.5129 0.3880 -0.0742 0.074 Uiso 0.3 1 calc R U P A 1
H12D H 0.5935 0.3856 -0.0215 0.074 Uiso 0.3 1 calc R U P A 1
O2' O 0.517(2) 0.271(7) 0.000(3) 0.098(14) Uani 0.3 1 d . . P A 1
C13' C 0.577(4) 0.162(8) 0.047(3) 0.075(17) Uiso 0.3 1 d . . P A 1
H13C H 0.6165 0.2196 0.0783 0.089 Uiso 0.3 1 calc R U P A 1
H13D H 0.5518 0.0989 0.0685 0.089 Uiso 0.3 1 calc R U P A 1
C14' C 0.608(2) 0.071(5) 0.0099(16) 0.10(3) Uiso 0.3 1 d D . P A 1
H14C H 0.6482 0.0093 0.0382 0.120 Uiso 0.3 1 calc R U P A 1
H14D H 0.5685 0.0041 -0.0162 0.120 Uiso 0.3 1 calc R U P A 1
C15 C 1.0433(8) 0.540(2) 0.2024(9) 0.106(6) Uani 1 1 d . . . . .
H15A H 1.0237 0.6427 0.1971 0.127 Uiso 1 1 calc R U . . .
H15B H 1.0967 0.5444 0.2080 0.127 Uiso 1 1 calc R U . . .
C16 C 1.0345(10) 0.471(2) 0.2586(10) 0.127(8) Uani 1 1 d . . . . .
H16A H 1.0551 0.3694 0.2641 0.153 Uiso 1 1 calc R U . . .
H16B H 1.0630 0.5291 0.2957 0.153 Uiso 1 1 calc R U . . .
C17 C 0.9283(9) 0.6106(16) 0.2650(7) 0.091(5) Uani 1 1 d . . . . .
H17A H 0.9273 0.6810 0.2321 0.109 Uiso 1 1 calc R U . . .
H17B H 0.9646 0.6484 0.3044 0.109 Uiso 1 1 calc R U . . .
C18 C 0.8522(11) 0.606(2) 0.2693(8) 0.100(5) Uani 1 1 d . . . . .
H18A H 0.8391 0.7060 0.2794 0.121 Uiso 1 1 calc R U . . .
H18B H 0.8150 0.5774 0.2287 0.121 Uiso 1 1 calc R U . . .
C19 C 0.8663(16) 0.362(2) 0.3002(9) 0.123(7) Uani 1 1 d . . . . .
H19A H 0.8303 0.3334 0.2591 0.148 Uiso 1 1 calc R U . . .
H19B H 0.8619 0.2894 0.3307 0.148 Uiso 1 1 calc R U . . .
C20 C 0.9460(13) 0.3551(17) 0.2993(7) 0.113(7) Uani 1 1 d . . . . .
H20A H 0.9566 0.2537 0.2885 0.136 Uiso 1 1 calc R U . . .
H20B H 0.9826 0.3792 0.3407 0.136 Uiso 1 1 calc R U . . .
C21 C 0.7553(6) 0.5305(10) 0.0809(5) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.7039(8) 0.6605(13) 0.0704(7) 0.074(4) Uani 1 1 d . . . . .
H22A H 0.6675 0.6578 0.0280 0.111 Uiso 1 1 calc R U . . .
H22B H 0.7329 0.7522 0.0767 0.111 Uiso 1 1 calc R U . . .
H22C H 0.6777 0.6567 0.0994 0.111 Uiso 1 1 calc R U . . .
C23 C 0.8209(6) 0.0934(10) 0.1488(5) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.8183(8) -0.0277(13) 0.1927(6) 0.073(4) Uani 1 1 d . . . . .
H24A H 0.8571 -0.0105 0.2332 0.110 Uiso 1 1 calc R U . . .
H24B H 0.8267 -0.1236 0.1767 0.110 Uiso 1 1 calc R U . . .
H24C H 0.7693 -0.0277 0.1967 0.110 Uiso 1 1 calc R U . . .
C25 C 1.0962(9) 0.177(2) -0.0616(8) 0.102(5) Uani 1 1 d . . . . .
H25A H 1.1445 0.1572 -0.0290 0.153 Uiso 1 1 calc R U . . .
H25B H 1.1007 0.2629 -0.0857 0.153 Uiso 1 1 calc R U . . .
H25C H 1.0807 0.0906 -0.0886 0.153 Uiso 1 1 calc R U . . .


_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 1.961(8) . ?
Zn1 O6 1.981(7) . ?
Zn1 N1 2.003(9) . ?
Zn1 O1 2.076(7) . ?
Zn1 N3' 2.358(9) . ?
Zn1 N3 2.358(9) . ?
Zn2 O7 1.963(7) . ?
Zn2 O5 1.971(8) . ?
Zn2 N2 1.989(10) . ?
Zn2 O1 2.100(7) . ?
Zn2 N4 2.429(9) . ?
Zn3 N5 1.937(12) 2_654 ?
Zn3 N5 1.937(12) . ?
Zn3 N6 1.952(13) . ?
Zn3 N6 1.952(13) 2_654 ?
N4 C17 1.444(17) . ?
N4 C16 1.47(2) . ?
N4 C20 1.51(2) . ?
N5 C26 1.150(16) . ?
N6 C27 1.155(16) . ?
C26 S1 1.598(15) . ?
C27 S2 1.575(15) . ?
N1 C1 1.275(14) . ?
N1 C9' 1.473(14) . ?
N1 C9 1.473(14) . ?
N2 C8 1.267(17) . ?
N2 C15 1.476(18) . ?
O1 C7 1.323(12) . ?
O3 C19 1.37(2) . ?
O3 C18 1.412(18) . ?
O4 C21 1.242(11) . ?
O5 C21 1.250(12) . ?
O6 C23 1.244(12) . ?
O7 C23 1.238(11) . ?
C1 C2 1.446(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.408(15) . ?
C2 C7 1.412(16) . ?
C3 C4 1.363(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 C25 1.505(18) . ?
C5 C6 1.417(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(15) . ?
C6 C8 1.444(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.50(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.51(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9' C10' 1.42(4) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10' N3' 1.65(4) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
N3 C14 1.39(2) . ?
N3 C11 1.52(3) . ?
O2 C12 1.39(3) . ?
O2 C13 1.44(3) . ?
C11 C12 1.55(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.45(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N3' C11' 1.448(5) . ?
N3' C14' 1.4500(11) . ?
C11' C12' 1.32(7) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' O2' 1.44(8) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
O2' C13' 1.57(8) . ?
C13' C14' 1.44(8) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15 C16 1.48(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.48(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.51(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.468(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.481(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 O6 105.1(3) . . ?
O4 Zn1 N1 144.4(4) . . ?
O6 Zn1 N1 109.4(3) . . ?
O4 Zn1 O1 96.1(3) . . ?
O6 Zn1 O1 95.7(3) . . ?
N1 Zn1 O1 89.4(3) . . ?
O4 Zn1 N3' 89.5(3) . . ?
O6 Zn1 N3' 92.6(3) . . ?
N1 Zn1 N3' 80.3(4) . . ?
O1 Zn1 N3' 168.4(3) . . ?
O4 Zn1 N3 89.5(3) . . ?
O6 Zn1 N3 92.6(3) . . ?
N1 Zn1 N3 80.3(4) . . ?
O1 Zn1 N3 168.4(3) . . ?
O7 Zn2 O5 112.1(3) . . ?
O7 Zn2 N2 132.4(4) . . ?
O5 Zn2 N2 114.4(4) . . ?
O7 Zn2 O1 94.1(3) . . ?
O5 Zn2 O1 98.9(3) . . ?
N2 Zn2 O1 88.7(4) . . ?
O7 Zn2 N4 88.1(3) . . ?
O5 Zn2 N4 92.8(3) . . ?
N2 Zn2 N4 79.7(4) . . ?
O1 Zn2 N4 166.2(3) . . ?
N5 Zn3 N5 109.9(7) 2_654 . ?
N5 Zn3 N6 112.1(5) 2_654 . ?
N5 Zn3 N6 107.1(5) . . ?
N5 Zn3 N6 107.1(5) 2_654 2_654 ?
N5 Zn3 N6 112.1(5) . 2_654 ?
N6 Zn3 N6 108.5(7) . 2_654 ?
C17 N4 C16 111.3(12) . . ?
C17 N4 C20 107.2(12) . . ?
C16 N4 C20 108.4(15) . . ?
C17 N4 Zn2 115.5(8) . . ?
C16 N4 Zn2 99.2(9) . . ?
C20 N4 Zn2 114.8(8) . . ?
C26 N5 Zn3 170.4(13) . . ?
C27 N6 Zn3 163.9(11) . . ?
N5 C26 S1 178.4(14) . . ?
N6 C27 S2 177.8(14) . . ?
C1 N1 C9' 117.6(10) . . ?
C1 N1 C9 117.6(10) . . ?
C1 N1 Zn1 126.8(8) . . ?
C9' N1 Zn1 115.6(8) . . ?
C9 N1 Zn1 115.6(8) . . ?
C8 N2 C15 119.2(12) . . ?
C8 N2 Zn2 126.9(9) . . ?
C15 N2 Zn2 113.8(10) . . ?
C7 O1 Zn1 129.3(7) . . ?
C7 O1 Zn2 127.5(7) . . ?
Zn1 O1 Zn2 102.7(3) . . ?
C19 O3 C18 108.5(12) . . ?
C21 O4 Zn1 138.5(7) . . ?
C21 O5 Zn2 125.2(7) . . ?
C23 O6 Zn1 129.2(6) . . ?
C23 O7 Zn2 136.3(7) . . ?
N1 C1 C2 127.6(11) . . ?
N1 C1 H1 116.2 . . ?
C2 C1 H1 116.2 . . ?
C3 C2 C7 120.1(11) . . ?
C3 C2 C1 113.9(11) . . ?
C7 C2 C1 126.0(10) . . ?
C4 C3 C2 123.5(13) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 116.1(12) . . ?
C3 C4 C25 122.9(15) . . ?
C5 C4 C25 120.9(14) . . ?
C4 C5 C6 123.3(12) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C7 120.0(12) . . ?
C5 C6 C8 115.5(11) . . ?
C7 C6 C8 124.4(11) . . ?
O1 C7 C6 122.2(10) . . ?
O1 C7 C2 120.8(10) . . ?
C6 C7 C2 116.9(10) . . ?
N2 C8 C6 128.5(11) . . ?
N2 C8 H8 115.8 . . ?
C6 C8 H8 115.8 . . ?
N1 C9 C10 108.1(12) . . ?
N1 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N1 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 N3 109.6(13) . . ?
C9 C10 H10A 109.7 . . ?
N3 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
N3 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10' C9' N1 110.0(17) . . ?
C10' C9' H9'1 109.7 . . ?
N1 C9' H9'1 109.7 . . ?
C10' C9' H9'2 109.7 . . ?
N1 C9' H9'2 109.7 . . ?
H9'1 C9' H9'2 108.2 . . ?
C9' C10' N3' 106(3) . . ?
C9' C10' H10C 110.5 . . ?
N3' C10' H10C 110.5 . . ?
C9' C10' H10D 110.5 . . ?
N3' C10' H10D 110.5 . . ?
H10C C10' H10D 108.6 . . ?
C14 N3 C11 110.1(16) . . ?
C14 N3 C10 115.1(17) . . ?
C11 N3 C10 101.6(16) . . ?
C14 N3 Zn1 116.2(10) . . ?
C11 N3 Zn1 113.4(11) . . ?
C10 N3 Zn1 99.2(8) . . ?
C12 O2 C13 109.3(19) . . ?
N3 C11 C12 111(2) . . ?
N3 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 C11 111.5(19) . . ?
O2 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O2 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O2 C13 C14 114.4(17) . . ?
O2 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
O2 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C13 112(2) . . ?
N3 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C11' N3' C14' 105(3) . . ?
C11' N3' C10' 112(3) . . ?
C14' N3' C10' 92(3) . . ?
C11' N3' Zn1 134(3) . . ?
C14' N3' Zn1 112.1(17) . . ?
C10' N3' Zn1 93.4(14) . . ?
C12' C11' N3' 103(4) . . ?
C12' C11' H11C 111.1 . . ?
N3' C11' H11C 111.1 . . ?
C12' C11' H11D 111.1 . . ?
N3' C11' H11D 111.1 . . ?
H11C C11' H11D 109.1 . . ?
C11' C12' O2' 121(5) . . ?
C11' C12' H12C 107.1 . . ?
O2' C12' H12C 107.1 . . ?
C11' C12' H12D 107.1 . . ?
O2' C12' H12D 107.1 . . ?
H12C C12' H12D 106.8 . . ?
C12' O2' C13' 107(4) . . ?
C14' C13' O2' 107(4) . . ?
C14' C13' H13C 110.4 . . ?
O2' C13' H13C 110.4 . . ?
C14' C13' H13D 110.4 . . ?
O2' C13' H13D 110.4 . . ?
H13C C13' H13D 108.6 . . ?
N3' C14' C13' 116(4) . . ?
N3' C14' H14C 108.4 . . ?
C13' C14' H14C 108.4 . . ?
N3' C14' H14D 108.4 . . ?
C13' C14' H14D 108.4 . . ?
H14C C14' H14D 107.5 . . ?
N2 C15 C16 109.2(13) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 C15 110.9(14) . . ?
N4 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 C18 113.6(14) . . ?
N4 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N4 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O3 C18 C17 112.4(15) . . ?
O3 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
O3 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
O3 C19 C20 112.1(17) . . ?
O3 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
O3 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 N4 110.2(13) . . ?
C19 C20 H20A 109.6 . . ?
N4 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
N4 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O4 C21 O5 125.1(9) . . ?
O4 C21 C22 116.5(9) . . ?
O5 C21 C22 118.3(9) . . ?
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 . . ?
O7 C23 O6 125.3(9) . . ?
O7 C23 C24 115.4(9) . . ?
O6 C23 C24 119.2(9) . . ?
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 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.102


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.047 0.026 0.660 12 1 ' '
2 0.453 0.026 0.840 12 1 ' '
3 0.547 -0.027 0.160 12 1 ' '
4 0.953 -0.027 0.340 12 1 ' '
5 0.250 0.224 0.250 94 20 ' '
6 0.099 0.235 0.408 10 1 ' '
7 0.401 0.235 0.092 10 1 ' '
8 0.750 0.776 0.750 94 19 ' '
9 0.599 0.765 0.908 10 1 ' '
10 0.901 0.765 0.592 10 1 ' '
####################################################################### 
# 
# 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_dd506
_database_code_depnum_ccdc_archive 'CCDC 1407550'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Zn2 C28 H43 N4 O7), (Zn1 S4 C4 N4)'
_chemical_formula_sum            'C60 H86 N12 O14 S4 Zn5'
_chemical_formula_weight         1654.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   37.918(4)
_cell_length_b                   13.3840(10)
_cell_length_c                   30.092(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.882(2)
_cell_angle_gamma                90
_cell_volume                     15191(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    639
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      24.15

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49002
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.080
_diffrn_reflns_theta_max         24.154
_diffrn_reflns_theta_full        24.154
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12131
_reflns_number_gt                7401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_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)+(0.0872P)²+36.1055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12131
_refine_ls_number_parameters     823
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.74532(2) 0.49212(5) 0.10692(2) 0.0488(2) Uani 1 1 d . . . . .
Zn2A Zn 0.75795(2) 0.33789(5) 0.19199(2) 0.0470(2) Uani 1 1 d . . . . .
Zn1B Zn 0.91132(2) 0.19264(6) 0.09000(3) 0.0602(2) Uani 1 1 d . . . . .
Zn2B Zn 0.98816(2) 0.09050(7) 0.08466(3) 0.0694(3) Uani 1 1 d . . . . .
Zn1 Zn 0.83656(3) 0.55296(8) -0.08555(3) 0.0943(3) Uani 1 1 d . . . . .
N1 N 0.8564(3) 0.5902(7) -0.0248(3) 0.127(3) Uani 1 1 d . . . . .
N2 N 0.8463(2) 0.4113(6) -0.0892(3) 0.106(3) Uani 1 1 d . . . . .
N3 N 0.8622(2) 0.6268(7) -0.1282(3) 0.107(3) Uani 1 1 d . . . . .
N4 N 0.7864(2) 0.5865(6) -0.0931(3) 0.100(2) Uani 1 1 d . . . . .
C1 C 0.8733(2) 0.5962(6) 0.0083(3) 0.084(2) Uani 1 1 d . . . . .
C2 C 0.8564(2) 0.3328(8) -0.0961(3) 0.094(3) Uani 1 1 d . . . . .
C3 C 0.8802(3) 0.6651(8) -0.1500(4) 0.103(3) Uani 1 1 d . . . . .
C4 C 0.7575(3) 0.6106(6) -0.1009(3) 0.081(2) Uani 1 1 d . . . . .
S1 S 0.89752(8) 0.6001(3) 0.05498(9) 0.1296(10) Uani 1 1 d . . . . .
S2 S 0.87051(11) 0.2218(2) -0.10569(15) 0.1720(17) Uani 1 1 d . . . . .
S3 S 0.90389(10) 0.7172(3) -0.18410(13) 0.1788(18) Uani 1 1 d . . . . .
S4 S 0.71687(8) 0.6420(2) -0.11147(8) 0.1116(9) Uani 1 1 d . . . . .
N1A N 0.78208(15) 0.5781(4) 0.08322(18) 0.0619(15) Uani 1 1 d . . . . .
N2A N 0.79627(14) 0.3505(4) 0.24367(16) 0.0501(13) Uani 1 1 d . . . . .
N3A N 0.71277(15) 0.5529(4) 0.04125(18) 0.0623(15) Uani 1 1 d . . . . .
N4A N 0.74092(14) 0.2127(4) 0.23651(15) 0.0510(13) Uani 1 1 d . . . . .
N2B N 1.02206(16) 0.1218(7) 0.0407(2) 0.099(2) Uani 1 1 d . . . . .
N4B N 1.03336(17) -0.0126(6) 0.1133(3) 0.097(2) Uani 1 1 d . . . . .
O1A O 0.78297(10) 0.4565(3) 0.16134(12) 0.0464(10) Uani 1 1 d . . . . .
O2A O 0.63799(17) 0.5732(8) 0.0359(3) 0.139(3) Uani 1 1 d . . . . .
O3A O 0.70427(19) 0.0474(4) 0.19079(18) 0.0923(17) Uani 1 1 d . . . . .
O4A O 0.70723(12) 0.5218(4) 0.14373(15) 0.0666(13) Uani 1 1 d . . . . .
O5A O 0.71307(11) 0.4079(3) 0.19740(15) 0.0608(12) Uani 1 1 d . . . . .
O6A O 0.74227(13) 0.3591(3) 0.07965(15) 0.0661(12) Uani 1 1 d . . . . .
O7A O 0.75449(12) 0.2569(3) 0.13713(14) 0.0564(11) Uani 1 1 d . . . . .
O1B O 0.95251(11) 0.1893(3) 0.04841(14) 0.0619(12) Uani 1 1 d . . . . .
O2B O 0.8539(3) 0.0958(8) 0.2031(3) 0.149(3) Uani 1 1 d . . . . .
O3B O 1.0263(4) -0.0779(13) 0.1985(4) 0.245(6) Uani 1 1 d . . . . .
O4B O 0.94059(16) 0.2542(5) 0.13947(18) 0.0923(17) Uani 1 1 d . . . . .
O5B O 0.99058(15) 0.1705(5) 0.13886(18) 0.0915(17) Uani 1 1 d . . . . .
O6B O 0.90346(13) 0.0501(4) 0.08524(19) 0.0843(16) Uani 1 1 d . . . . .
O7B O 0.95512(14) -0.0213(4) 0.07653(19) 0.0836(15) Uani 1 1 d . . . . .
C1A C 0.81139(19) 0.6054(5) 0.1039(2) 0.0611(18) Uani 1 1 d . . . . .
H1A H 0.8246 0.6494 0.0884 0.073 Uiso 1 1 calc R U . . .
C2A C 0.82702(16) 0.5781(5) 0.1477(2) 0.0493(15) Uani 1 1 d . . . . .
C3A C 0.85841(18) 0.6272(5) 0.1624(2) 0.0624(18) Uani 1 1 d . . . . .
H3A H 0.8671 0.6748 0.1438 0.075 Uiso 1 1 calc R U . . .
C4A C 0.87734(18) 0.6085(6) 0.2033(2) 0.0668(19) Uani 1 1 d . . . . .
C5A C 0.86411(17) 0.5329(5) 0.2282(2) 0.0595(18) Uani 1 1 d . . . . .
H5A H 0.8769 0.5159 0.2552 0.071 Uiso 1 1 calc R U . . .
C6A C 0.83274(15) 0.4801(4) 0.2156(2) 0.0447(14) Uani 1 1 d . . . . .
C7A C 0.81283(15) 0.5024(4) 0.17417(19) 0.0422(14) Uani 1 1 d . . . . .
C8A C 0.82237(17) 0.4096(4) 0.2476(2) 0.0495(15) Uani 1 1 d . . . . .
H8A H 0.8366 0.4070 0.2746 0.059 Uiso 1 1 calc R U . . .
C9A C 0.7727(2) 0.6187(7) 0.0383(2) 0.086(3) Uani 1 1 d . . . . .
H9A1 H 0.7932 0.6162 0.0215 0.104 Uiso 1 1 calc R U . . .
H9A2 H 0.7655 0.6880 0.0404 0.104 Uiso 1 1 calc R U . . .
C10A C 0.7434(2) 0.5599(7) 0.0150(2) 0.090(3) Uani 1 1 d . . . . .
H10A H 0.7359 0.5909 -0.0136 0.108 Uiso 1 1 calc R U . . .
H10B H 0.7518 0.4931 0.0092 0.108 Uiso 1 1 calc R U . . .
C13A C 0.6541(3) 0.4785(9) 0.0367(4) 0.127(4) Uani 1 1 d . . . . .
H13A H 0.6385 0.4314 0.0200 0.152 Uiso 1 1 calc R U . . .
H13B H 0.6581 0.4550 0.0673 0.152 Uiso 1 1 calc R U . . .
C11A C 0.6946(3) 0.6484(6) 0.0441(3) 0.096(3) Uani 1 1 d . . . . .
H11A H 0.7099 0.6942 0.0621 0.116 Uiso 1 1 calc R U . . .
H11B H 0.6901 0.6767 0.0144 0.116 Uiso 1 1 calc R U . . .
C12A C 0.6617(3) 0.6401(9) 0.0632(4) 0.123(4) Uani 1 1 d . . . . .
H12A H 0.6508 0.7055 0.0645 0.147 Uiso 1 1 calc R U . . .
H12B H 0.6658 0.6141 0.0933 0.147 Uiso 1 1 calc R U . . .
C14A C 0.6880(2) 0.4836(6) 0.0172(3) 0.083(2) Uani 1 1 d . . . . .
H14A H 0.6986 0.4176 0.0176 0.099 Uiso 1 1 calc R U . . .
H14B H 0.6837 0.5047 -0.0137 0.099 Uiso 1 1 calc R U . . .
C15A C 0.7911(2) 0.2855(5) 0.2822(2) 0.073(2) Uani 1 1 d . . . . .
H15A H 0.7979 0.3211 0.3098 0.088 Uiso 1 1 calc R U . . .
H15B H 0.8060 0.2266 0.2815 0.088 Uiso 1 1 calc R U . . .
C16A C 0.7528(2) 0.2550(5) 0.2802(2) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.7499 0.2060 0.3032 0.080 Uiso 1 1 calc R U . . .
H16B H 0.7384 0.3128 0.2856 0.080 Uiso 1 1 calc R U . . .
C17A C 0.7016(2) 0.1975(5) 0.2342(2) 0.071(2) Uani 1 1 d . . . . .
H17A H 0.6959 0.1594 0.2599 0.085 Uiso 1 1 calc R U . . .
H17B H 0.6898 0.2618 0.2348 0.085 Uiso 1 1 calc R U . . .
C18A C 0.6885(2) 0.1430(7) 0.1923(3) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.6629 0.1357 0.1908 0.099 Uiso 1 1 calc R U . . .
H18B H 0.6939 0.1817 0.1666 0.099 Uiso 1 1 calc R U . . .
C19A C 0.7412(2) 0.0579(5) 0.1911(3) 0.081(2) Uani 1 1 d . . . . .
H19A H 0.7465 0.0935 0.1645 0.097 Uiso 1 1 calc R U . . .
H19B H 0.7520 -0.0077 0.1906 0.097 Uiso 1 1 calc R U . . .
C20A C 0.7568(2) 0.1135(5) 0.2317(2) 0.0646(19) Uani 1 1 d . . . . .
H20A H 0.7537 0.0741 0.2581 0.077 Uiso 1 1 calc R U . . .
H20B H 0.7821 0.1214 0.2301 0.077 Uiso 1 1 calc R U . . .
C21A C 0.69648(17) 0.4769(5) 0.1758(2) 0.0502(16) Uani 1 1 d . . . . .
C22A C 0.66026(17) 0.5049(6) 0.1910(3) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.6557 0.4640 0.2160 0.108 Uiso 1 1 calc R U . . .
H22B H 0.6605 0.5739 0.1997 0.108 Uiso 1 1 calc R U . . .
H22C H 0.6421 0.4942 0.1669 0.108 Uiso 1 1 calc R U . . .
C23A C 0.74618(17) 0.2743(5) 0.0963(2) 0.0517(16) Uani 1 1 d . . . . .
C24A C 0.7406(2) 0.1853(5) 0.0647(3) 0.088(2) Uani 1 1 d . . . . .
H24A H 0.7443 0.1244 0.0814 0.131 Uiso 1 1 calc R U . . .
H24B H 0.7168 0.1866 0.0503 0.131 Uiso 1 1 calc R U . . .
H24C H 0.7571 0.1889 0.0426 0.131 Uiso 1 1 calc R U . . .
C25A C 0.9115(2) 0.6656(8) 0.2201(3) 0.104(3) Uani 1 1 d . . . . .
C26A C 0.9345(7) 0.669(2) 0.1849(8) 0.146(9) Uiso 0.5 1 d . . P A 1
H26A H 0.9205 0.6758 0.1566 0.218 Uiso 0.5 1 calc R U P A 1
H26B H 0.9501 0.7259 0.1894 0.218 Uiso 0.5 1 calc R U P A 1
H26C H 0.9483 0.6092 0.1851 0.218 Uiso 0.5 1 calc R U P A 1
C27A C 0.9215(6) 0.6570(18) 0.2643(7) 0.125(7) Uiso 0.5 1 d . . P A 1
H27A H 0.9009 0.6563 0.2803 0.188 Uiso 0.5 1 calc R U P A 1
H27B H 0.9345 0.5959 0.2699 0.188 Uiso 0.5 1 calc R U P A 1
H27C H 0.9363 0.7126 0.2741 0.188 Uiso 0.5 1 calc R U P A 1
C28A C 0.9016(8) 0.790(2) 0.2141(10) 0.173(11) Uiso 0.5 1 d . . P A 1
H28A H 0.8941 0.8045 0.1833 0.259 Uiso 0.5 1 calc R U P A 1
H28B H 0.8830 0.8071 0.2321 0.259 Uiso 0.5 1 calc R U P A 1
H28C H 0.9223 0.8293 0.2236 0.259 Uiso 0.5 1 calc R U P A 1
C26C C 0.9212(5) 0.7437(15) 0.1885(6) 0.095(5) Uiso 0.5 1 d . . P A 2
H26D H 0.9425 0.7766 0.2006 0.142 Uiso 0.5 1 calc R U P A 2
H26E H 0.9250 0.7132 0.1605 0.142 Uiso 0.5 1 calc R U P A 2
H26F H 0.9024 0.7916 0.1838 0.142 Uiso 0.5 1 calc R U P A 2
C27C C 0.9052(5) 0.7185(14) 0.2647(6) 0.096(5) Uiso 0.5 1 d . . P A 2
H27D H 0.8989 0.6697 0.2859 0.144 Uiso 0.5 1 calc R U P A 2
H27E H 0.9265 0.7522 0.2764 0.144 Uiso 0.5 1 calc R U P A 2
H27F H 0.8864 0.7663 0.2593 0.144 Uiso 0.5 1 calc R U P A 2
C28C C 0.9423(4) 0.5830(16) 0.2291(9) 0.132(9) Uani 0.5 1 d . . P A 2
H28D H 0.9352 0.5338 0.2496 0.198 Uiso 0.5 1 calc R U P A 2
H28E H 0.9462 0.5512 0.2014 0.198 Uiso 0.5 1 calc R U P A 2
H28F H 0.9638 0.6146 0.2415 0.198 Uiso 0.5 1 calc R U P A 2
C1B C 0.8972(2) 0.3302(6) 0.0141(3) 0.078(2) Uani 1 1 d . . . . .
H1B H 0.8817 0.3748 -0.0015 0.093 Uiso 1 1 calc R U . B 1
C2B C 0.93193(18) 0.3213(5) -0.0005(2) 0.0614(18) Uani 1 1 d . . . . .
C3B C 0.9387(2) 0.3865(6) -0.0344(2) 0.074(2) Uani 1 1 d . . . . .
H3B H 0.9208 0.4298 -0.0455 0.089 Uiso 1 1 calc R U . . .
C4B C 0.9707(2) 0.3905(7) -0.0524(2) 0.080(2) Uani 1 1 d . . . . .
C5B C 0.9957(2) 0.3238(7) -0.0360(3) 0.086(3) Uani 1 1 d . . . . .
H5B H 1.0174 0.3235 -0.0478 0.103 Uiso 1 1 calc R U . . .
C6B C 0.99035(19) 0.2554(6) -0.0022(2) 0.073(2) Uani 1 1 d . . . . .
C7B C 0.95782(17) 0.2517(5) 0.0169(2) 0.0567(17) Uani 1 1 d . . . . .
C8B C 1.0199(2) 0.1888(8) 0.0108(3) 0.099(3) Uani 1 1 d . . . . .
H8B H 1.0397 0.1963 -0.0048 0.119 Uiso 1 1 calc R U . . .
N1B N 0.88529(16) 0.2833(5) 0.0463(2) 0.084(2) Uani 0.7 1 d . . P C 2
C9B C 0.8463(3) 0.2928(11) 0.0547(4) 0.083(4) Uiso 0.7 1 d . . P C 2
H9B1 H 0.8351 0.3490 0.0385 0.099 Uiso 0.7 1 calc R U P C 2
H9B2 H 0.8332 0.2324 0.0461 0.099 Uiso 0.7 1 calc R U P C 2
C10B C 0.8482(4) 0.3089(10) 0.1037(4) 0.091(4) Uiso 0.7 1 d . . P C 2
H10C H 0.8643 0.3635 0.1124 0.109 Uiso 0.7 1 calc R U P C 2
H10D H 0.8250 0.3259 0.1122 0.109 Uiso 0.7 1 calc R U P C 2
N3B N 0.86101(17) 0.2161(5) 0.1262(2) 0.088(2) Uani 0.7 1 d D . P C 2
N1D N 0.88529(16) 0.2833(5) 0.0463(2) 0.084(2) Uani 0.3 1 d . . P C 1
C9D C 0.8539(6) 0.3400(16) 0.0642(8) 0.053(6) Uiso 0.3 1 d D . P C 1
H9D1 H 0.8619 0.3918 0.0854 0.064 Uiso 0.3 1 calc R U P C 1
H9D2 H 0.8379 0.3683 0.0402 0.064 Uiso 0.3 1 calc R U P C 1
C10D C 0.8375(5) 0.2536(19) 0.0863(7) 0.092(9) Uiso 0.3 1 d D . P C 1
H10E H 0.8331 0.1997 0.0649 0.110 Uiso 0.3 1 calc R U P C 1
H10F H 0.8149 0.2742 0.0957 0.110 Uiso 0.3 1 calc R U P C 1
N3D N 0.86101(17) 0.2161(5) 0.1262(2) 0.088(2) Uani 0.3 1 d . . P C 1
C11B C 0.8671(4) 0.2533(10) 0.1727(5) 0.154(6) Uani 1 1 d . . . . .
H11C H 0.8453 0.2819 0.1814 0.184 Uiso 1 1 calc R U . C 1
H11D H 0.8850 0.3054 0.1745 0.184 Uiso 1 1 calc R U . C 1
C12B C 0.8788(4) 0.1712(15) 0.2032(4) 0.168(6) Uani 1 1 d . . . . .
H12C H 0.9007 0.1437 0.1945 0.202 Uiso 1 1 calc R U . . .
H12D H 0.8835 0.1974 0.2333 0.202 Uiso 1 1 calc R U . . .
C13B C 0.8498(3) 0.0548(8) 0.1604(4) 0.117(4) Uani 1 1 d . . . . .
H13C H 0.8327 0.0007 0.1595 0.141 Uiso 1 1 calc R U . . .
H13D H 0.8722 0.0274 0.1533 0.141 Uiso 1 1 calc R U . . .
C14B C 0.8376(2) 0.1305(8) 0.1270(3) 0.099(3) Uani 1 1 d . . . . .
H14C H 0.8352 0.0996 0.0977 0.119 Uiso 1 1 calc R U . C 1
H14D H 0.8143 0.1537 0.1330 0.119 Uiso 1 1 calc R U . C 1
C15B C 1.0553(3) 0.0683(9) 0.0473(4) 0.132(4) Uiso 1 1 d . . . . .
H15C H 1.0636 0.0541 0.0185 0.158 Uiso 1 1 calc R U . . .
H15D H 1.0729 0.1101 0.0640 0.158 Uiso 1 1 calc R U . . .
C16B C 1.0520(4) -0.0181(12) 0.0696(5) 0.187(6) Uiso 1 1 d . . . . .
H16C H 1.0755 -0.0457 0.0770 0.225 Uiso 1 1 calc R U . . .
H16D H 1.0389 -0.0648 0.0495 0.225 Uiso 1 1 calc R U . . .
C17B C 1.0574(5) 0.0237(13) 0.1441(6) 0.204(7) Uiso 1 1 d . . . . .
H17C H 1.0626 0.0925 0.1370 0.245 Uiso 1 1 calc R U . . .
H17D H 1.0791 -0.0145 0.1443 0.245 Uiso 1 1 calc R U . . .
C18B C 1.0458(5) 0.0196(13) 0.1840(7) 0.202(7) Uiso 1 1 d . . . . .
H18C H 1.0297 0.0752 0.1861 0.242 Uiso 1 1 calc R U . . .
H18D H 1.0660 0.0311 0.2059 0.242 Uiso 1 1 calc R U . . .
C19B C 1.0117(4) -0.1299(13) 0.1646(6) 0.183(6) Uiso 1 1 d . . . . .
H19C H 0.9866 -0.1142 0.1612 0.219 Uiso 1 1 calc R U . . .
H19D H 1.0138 -0.2000 0.1727 0.219 Uiso 1 1 calc R U . . .
C20B C 1.0251(3) -0.1182(10) 0.1201(4) 0.146(4) Uiso 1 1 d . . . . .
H20C H 1.0462 -0.1585 0.1186 0.175 Uiso 1 1 calc R U . . .
H20D H 1.0072 -0.1406 0.0968 0.175 Uiso 1 1 calc R U . . .
C21B C 0.9721(3) 0.2355(7) 0.1531(2) 0.077(2) Uani 1 1 d . . . . .
C22B C 0.9882(3) 0.2993(8) 0.1911(3) 0.135(4) Uani 1 1 d . . . . .
H22D H 0.9710 0.3471 0.1990 0.203 Uiso 1 1 calc R U . . .
H22E H 0.9953 0.2577 0.2164 0.203 Uiso 1 1 calc R U . . .
H22F H 1.0085 0.3338 0.1822 0.203 Uiso 1 1 calc R U . . .
C23B C 0.9217(2) -0.0241(6) 0.0788(2) 0.0661(19) Uani 1 1 d . . . . .
C24B C 0.9040(2) -0.1218(6) 0.0726(3) 0.089(3) Uani 1 1 d . . . . .
H24D H 0.9213 -0.1722 0.0680 0.133 Uiso 1 1 calc R U . . .
H24E H 0.8926 -0.1379 0.0988 0.133 Uiso 1 1 calc R U . . .
H24F H 0.8866 -0.1191 0.0471 0.133 Uiso 1 1 calc R U . . .
C25B C 0.9759(2) 0.4697(8) -0.0892(3) 0.107(3) Uani 1 1 d D . . . .
C26B C 0.9535(5) 0.4378(13) -0.1313(6) 0.107(5) Uiso 0.6 1 d . . P D 2
H26G H 0.9292 0.4319 -0.1254 0.160 Uiso 0.6 1 calc R U P D 2
H26H H 0.9554 0.4867 -0.1543 0.160 Uiso 0.6 1 calc R U P D 2
H26I H 0.9618 0.3744 -0.1410 0.160 Uiso 0.6 1 calc R U P D 2
C28B C 1.0141(6) 0.4798(18) -0.0970(8) 0.158(8) Uiso 0.6 1 d . . P D 2
H28G H 1.0276 0.5001 -0.0697 0.237 Uiso 0.6 1 calc R U P D 2
H28H H 1.0227 0.4167 -0.1064 0.237 Uiso 0.6 1 calc R U P D 2
H28I H 1.0164 0.5290 -0.1197 0.237 Uiso 0.6 1 calc R U P D 2
C27B C 0.9616(4) 0.5737(9) -0.0763(5) 0.106(5) Uiso 0.6 1 d D . P D 2
H27G H 0.9751 0.5973 -0.0496 0.159 Uiso 0.6 1 calc R U P D 2
H27H H 0.9639 0.6202 -0.1002 0.159 Uiso 0.6 1 calc R U P D 2
H27I H 0.9371 0.5679 -0.0713 0.159 Uiso 0.6 1 calc R U P D 2
C26D C 0.9419(9) 0.487(3) -0.1181(12) 0.168(14) Uiso 0.4 1 d . . P D 1
H26J H 0.9273 0.4287 -0.1180 0.252 Uiso 0.4 1 calc R U P D 1
H26K H 0.9297 0.5431 -0.1069 0.252 Uiso 0.4 1 calc R U P D 1
H26L H 0.9470 0.5011 -0.1481 0.252 Uiso 0.4 1 calc R U P D 1
C27D C 1.0091(7) 0.531(2) -0.0758(10) 0.124(9) Uiso 0.4 1 d . . P D 1
H27J H 1.0254 0.4925 -0.0561 0.186 Uiso 0.4 1 calc R U P D 1
H27K H 1.0202 0.5487 -0.1020 0.186 Uiso 0.4 1 calc R U P D 1
H27L H 1.0028 0.5908 -0.0608 0.186 Uiso 0.4 1 calc R U P D 1
C28D C 0.9942(9) 0.405(2) -0.1273(10) 0.144(10) Uiso 0.4 1 d . . P D 1
H28J H 1.0176 0.3848 -0.1156 0.216 Uiso 0.4 1 calc R U P D 1
H28K H 0.9800 0.3473 -0.1353 0.216 Uiso 0.4 1 calc R U P D 1
H28L H 0.9957 0.4461 -0.1533 0.216 Uiso 0.4 1 calc R U P D 1


_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
Zn1A O4A 1.949(4) . ?
Zn1A O6A 1.959(4) . ?
Zn1A N1A 1.995(5) . ?
Zn1A O1A 2.114(4) . ?
Zn1A N3A 2.364(5) . ?
Zn2A O5A 1.964(4) . ?
Zn2A O7A 1.968(4) . ?
Zn2A N2A 2.024(5) . ?
Zn2A O1A 2.109(4) . ?
Zn2A N4A 2.280(4) . ?
Zn1B O6B 1.935(5) . ?
Zn1B O4B 1.947(6) . ?
Zn1B N1D 1.977(7) . ?
Zn1B N1B 1.977(7) . ?
Zn1B O1B 2.100(4) . ?
Zn1B N3D 2.313(6) . ?
Zn1B N3B 2.313(6) . ?
Zn2B O5B 1.945(6) . ?
Zn2B O7B 1.951(5) . ?
Zn2B N2B 1.982(7) . ?
Zn2B O1B 2.112(4) . ?
Zn2B N4B 2.298(7) . ?
Zn1 N2 1.936(9) . ?
Zn1 N4 1.946(9) . ?
Zn1 N3 1.955(10) . ?
Zn1 N1 1.969(9) . ?
N1 C1 1.130(10) . ?
N2 C2 1.145(10) . ?
N3 C3 1.119(11) . ?
N4 C4 1.140(10) . ?
C1 S1 1.599(10) . ?
C2 S2 1.615(12) . ?
C3 S3 1.592(12) . ?
C4 S4 1.599(11) . ?
N1A C1A 1.270(8) . ?
N1A C9A 1.467(8) . ?
N2A C8A 1.263(7) . ?
N2A C15A 1.478(8) . ?
N3A C14A 1.458(9) . ?
N3A C11A 1.460(9) . ?
N3A C10A 1.473(9) . ?
N4A C16A 1.459(8) . ?
N4A C20A 1.471(8) . ?
N4A C17A 1.500(8) . ?
N2B C8B 1.267(10) . ?
N2B C15B 1.446(12) . ?
N4B C17B 1.324(17) . ?
N4B C20B 1.466(13) . ?
N4B C16B 1.556(15) . ?
O1A C7A 1.311(7) . ?
O2A C13A 1.406(12) . ?
O2A C12A 1.459(13) . ?
O3A C19A 1.406(9) . ?
O3A C18A 1.416(10) . ?
O4A C21A 1.242(7) . ?
O5A C21A 1.259(7) . ?
O6A C23A 1.243(7) . ?
O7A C23A 1.258(7) . ?
O1B C7B 1.294(7) . ?
O2B C12B 1.381(15) . ?
O2B C13B 1.393(12) . ?
O3B C19B 1.311(17) . ?
O3B C18B 1.582(18) . ?
O4B C21B 1.249(10) . ?
O5B C21B 1.220(10) . ?
O6B C23B 1.237(8) . ?
O7B C23B 1.276(8) . ?
C1A C2A 1.437(9) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.391(8) . ?
C2A C7A 1.427(8) . ?
C3A C4A 1.383(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.383(9) . ?
C4A C25A 1.545(10) . ?
C5A C6A 1.402(8) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.420(8) . ?
C6A C8A 1.432(8) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.480(10) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C13A C14A 1.469(13) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C11A C12A 1.429(13) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C16A 1.504(10) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18A 1.497(10) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.499(10) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.538(8) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.525(9) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C27A 1.35(2) . ?
C25A C26A 1.44(2) . ?
C25A C26C 1.485(19) . ?
C25A C27C 1.556(19) . ?
C25A C28C 1.61(2) . ?
C25A C28A 1.72(3) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C26C H26D 0.9600 . ?
C26C H26E 0.9600 . ?
C26C H26F 0.9600 . ?
C27C H27D 0.9600 . ?
C27C H27E 0.9600 . ?
C27C H27F 0.9600 . ?
C28C H28D 0.9600 . ?
C28C H28E 0.9600 . ?
C28C H28F 0.9600 . ?
C1B N1D 1.274(9) . ?
C1B N1B 1.274(9) . ?
C1B C2B 1.437(10) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.386(9) . ?
C2B C7B 1.415(9) . ?
C3B C4B 1.380(10) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.357(11) . ?
C4B C25B 1.559(11) . ?
C5B C6B 1.398(10) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.414(9) . ?
C6B C8B 1.455(11) . ?
C8B H8B 0.9300 . ?
N1B C9B 1.531(13) . ?
C9B C10B 1.483(15) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B N3B 1.473(13) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
N3B C14B 1.452(10) . ?
N3B C11B 1.480(14) . ?
N1D C9D 1.55(2) . ?
C9D C10D 1.499(5) . ?
C9D H9D1 0.9700 . ?
C9D H9D2 0.9700 . ?
C10D N3D 1.505(5) . ?
C10D H10E 0.9700 . ?
C10D H10F 0.9700 . ?
N3D C14B 1.452(10) . ?
N3D C11B 1.480(14) . ?
C11B C12B 1.472(18) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.469(12) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.349(15) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.32(2) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.491(17) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.507(11) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B C24B 1.473(10) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C26D 1.50(3) . ?
C25B C26B 1.513(19) . ?
C25B C28B 1.50(2) . ?
C25B C27D 1.52(3) . ?
C25B C27B 1.556(5) . ?
C25B C28D 1.65(3) . ?
C26B H26G 0.9600 . ?
C26B H26H 0.9600 . ?
C26B H26I 0.9600 . ?
C28B H28G 0.9600 . ?
C28B H28H 0.9600 . ?
C28B H28I 0.9600 . ?
C27B H27G 0.9600 . ?
C27B H27H 0.9600 . ?
C27B H27I 0.9600 . ?
C26D H26J 0.9600 . ?
C26D H26K 0.9600 . ?
C26D H26L 0.9600 . ?
C27D H27J 0.9600 . ?
C27D H27K 0.9600 . ?
C27D H27L 0.9600 . ?
C28D H28J 0.9600 . ?
C28D H28K 0.9600 . ?
C28D H28L 0.9600 . ?

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
O4A Zn1A O6A 114.1(2) . . ?
O4A Zn1A N1A 132.2(2) . . ?
O6A Zn1A N1A 112.8(2) . . ?
O4A Zn1A O1A 94.96(17) . . ?
O6A Zn1A O1A 97.21(17) . . ?
N1A Zn1A O1A 88.06(19) . . ?
O4A Zn1A N3A 92.94(19) . . ?
O6A Zn1A N3A 87.7(2) . . ?
N1A Zn1A N3A 80.0(2) . . ?
O1A Zn1A N3A 168.09(17) . . ?
O5A Zn2A O7A 110.39(19) . . ?
O5A Zn2A N2A 117.2(2) . . ?
O7A Zn2A N2A 132.19(19) . . ?
O5A Zn2A O1A 96.29(16) . . ?
O7A Zn2A O1A 92.43(15) . . ?
N2A Zn2A O1A 87.34(18) . . ?
O5A Zn2A N4A 90.11(18) . . ?
O7A Zn2A N4A 95.12(17) . . ?
N2A Zn2A N4A 80.45(19) . . ?
O1A Zn2A N4A 167.75(17) . . ?
O6B Zn1B O4B 123.1(3) . . ?
O6B Zn1B N1D 119.6(3) . . ?
O4B Zn1B N1D 117.1(3) . . ?
O6B Zn1B N1B 119.6(3) . . ?
O4B Zn1B N1B 117.1(3) . . ?
O6B Zn1B O1B 93.04(19) . . ?
O4B Zn1B O1B 93.7(2) . . ?
N1D Zn1B O1B 88.2(2) . . ?
N1B Zn1B O1B 88.2(2) . . ?
O6B Zn1B N3D 92.3(2) . . ?
O4B Zn1B N3D 90.9(3) . . ?
N1D Zn1B N3D 81.4(2) . . ?
O1B Zn1B N3D 169.5(2) . . ?
O6B Zn1B N3B 92.3(2) . . ?
O4B Zn1B N3B 90.9(3) . . ?
N1B Zn1B N3B 81.4(2) . . ?
O1B Zn1B N3B 169.5(2) . . ?
O5B Zn2B O7B 120.1(2) . . ?
O5B Zn2B N2B 117.8(3) . . ?
O7B Zn2B N2B 122.0(3) . . ?
O5B Zn2B O1B 93.5(2) . . ?
O7B Zn2B O1B 92.7(2) . . ?
N2B Zn2B O1B 87.0(2) . . ?
O5B Zn2B N4B 92.7(3) . . ?
O7B Zn2B N4B 91.8(3) . . ?
N2B Zn2B N4B 82.4(3) . . ?
O1B Zn2B N4B 169.3(2) . . ?
N2 Zn1 N4 114.1(4) . . ?
N2 Zn1 N3 110.4(4) . . ?
N4 Zn1 N3 110.7(3) . . ?
N2 Zn1 N1 104.1(3) . . ?
N4 Zn1 N1 109.1(4) . . ?
N3 Zn1 N1 108.2(4) . . ?
C1 N1 Zn1 164.7(9) . . ?
C2 N2 Zn1 167.8(9) . . ?
C3 N3 Zn1 172.3(9) . . ?
C4 N4 Zn1 173.9(8) . . ?
N1 C1 S1 177.6(9) . . ?
N2 C2 S2 179.6(12) . . ?
N3 C3 S3 175.9(10) . . ?
N4 C4 S4 178.6(10) . . ?
C1A N1A C9A 117.5(6) . . ?
C1A N1A Zn1A 126.8(5) . . ?
C9A N1A Zn1A 115.6(4) . . ?
C8A N2A C15A 117.5(6) . . ?
C8A N2A Zn2A 128.2(4) . . ?
C15A N2A Zn2A 114.3(4) . . ?
C14A N3A C11A 107.6(6) . . ?
C14A N3A C10A 106.1(6) . . ?
C11A N3A C10A 112.3(7) . . ?
C14A N3A Zn1A 116.8(4) . . ?
C11A N3A Zn1A 117.5(5) . . ?
C10A N3A Zn1A 95.6(4) . . ?
C16A N4A C20A 110.3(5) . . ?
C16A N4A C17A 108.0(5) . . ?
C20A N4A C17A 106.8(5) . . ?
C16A N4A Zn2A 99.4(4) . . ?
C20A N4A Zn2A 117.5(4) . . ?
C17A N4A Zn2A 114.4(4) . . ?
C8B N2B C15B 116.1(8) . . ?
C8B N2B Zn2B 128.7(5) . . ?
C15B N2B Zn2B 114.8(7) . . ?
C17B N4B C20B 113.5(11) . . ?
C17B N4B C16B 105.6(11) . . ?
C20B N4B C16B 101.2(9) . . ?
C17B N4B Zn2B 118.3(9) . . ?
C20B N4B Zn2B 118.0(7) . . ?
C16B N4B Zn2B 95.6(7) . . ?
C7A O1A Zn2A 129.6(4) . . ?
C7A O1A Zn1A 128.1(4) . . ?
Zn2A O1A Zn1A 102.14(16) . . ?
C13A O2A C12A 107.6(7) . . ?
C19A O3A C18A 109.5(6) . . ?
C21A O4A Zn1A 131.7(4) . . ?
C21A O5A Zn2A 134.3(4) . . ?
C23A O6A Zn1A 131.4(4) . . ?
C23A O7A Zn2A 134.8(4) . . ?
C7B O1B Zn1B 127.1(4) . . ?
C7B O1B Zn2B 130.0(4) . . ?
Zn1B O1B Zn2B 100.45(18) . . ?
C12B O2B C13B 107.5(8) . . ?
C19B O3B C18B 113.2(12) . . ?
C21B O4B Zn1B 128.1(5) . . ?
C21B O5B Zn2B 134.9(5) . . ?
C23B O6B Zn1B 136.0(5) . . ?
C23B O7B Zn2B 130.1(5) . . ?
N1A C1A C2A 129.3(6) . . ?
N1A C1A H1A 115.3 . . ?
C2A C1A H1A 115.3 . . ?
C3A C2A C7A 121.1(6) . . ?
C3A C2A C1A 115.5(6) . . ?
C7A C2A C1A 123.3(6) . . ?
C4A C3A C2A 123.1(6) . . ?
C4A C3A H3A 118.4 . . ?
C2A C3A H3A 118.4 . . ?
C3A C4A C5A 115.5(6) . . ?
C3A C4A C25A 122.9(7) . . ?
C5A C4A C25A 121.5(7) . . ?
C4A C5A C6A 124.5(6) . . ?
C4A C5A H5A 117.8 . . ?
C6A C5A H5A 117.8 . . ?
C5A C6A C7A 119.5(6) . . ?
C5A C6A C8A 115.7(6) . . ?
C7A C6A C8A 124.8(6) . . ?
O1A C7A C6A 121.7(5) . . ?
O1A C7A C2A 122.1(5) . . ?
C6A C7A C2A 116.2(5) . . ?
N2A C8A C6A 128.1(6) . . ?
N2A C8A H8A 116.0 . . ?
C6A C8A H8A 116.0 . . ?
N1A C9A C10A 109.8(6) . . ?
N1A C9A H9A1 109.7 . . ?
C10A C9A H9A1 109.7 . . ?
N1A C9A H9A2 109.7 . . ?
C10A C9A H9A2 109.7 . . ?
H9A1 C9A H9A2 108.2 . . ?
N3A C10A C9A 112.0(7) . . ?
N3A C10A H10A 109.2 . . ?
C9A C10A H10A 109.2 . . ?
N3A C10A H10B 109.2 . . ?
C9A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
O2A C13A C14A 110.3(8) . . ?
O2A C13A H13A 109.6 . . ?
C14A C13A H13A 109.6 . . ?
O2A C13A H13B 109.6 . . ?
C14A C13A H13B 109.6 . . ?
H13A C13A H13B 108.1 . . ?
C12A C11A N3A 113.1(8) . . ?
C12A C11A H11A 109.0 . . ?
N3A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
N3A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A O2A 109.6(8) . . ?
C11A C12A H12A 109.8 . . ?
O2A C12A H12A 109.8 . . ?
C11A C12A H12B 109.8 . . ?
O2A C12A H12B 109.8 . . ?
H12A C12A H12B 108.2 . . ?
N3A C14A C13A 112.1(7) . . ?
N3A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
N3A C14A H14B 109.2 . . ?
C13A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
N2A C15A C16A 109.5(6) . . ?
N2A C15A H15A 109.8 . . ?
C16A C15A H15A 109.8 . . ?
N2A C15A H15B 109.8 . . ?
C16A C15A H15B 109.8 . . ?
H15A C15A H15B 108.2 . . ?
N4A C16A C15A 110.5(5) . . ?
N4A C16A H16A 109.6 . . ?
C15A C16A H16A 109.6 . . ?
N4A C16A H16B 109.6 . . ?
C15A C16A H16B 109.6 . . ?
H16A C16A H16B 108.1 . . ?
C18A C17A N4A 110.4(6) . . ?
C18A C17A H17A 109.6 . . ?
N4A C17A H17A 109.6 . . ?
C18A C17A H17B 109.6 . . ?
N4A C17A H17B 109.6 . . ?
H17A C17A H17B 108.1 . . ?
O3A C18A C17A 111.2(6) . . ?
O3A C18A H18A 109.4 . . ?
C17A C18A H18A 109.4 . . ?
O3A C18A H18B 109.4 . . ?
C17A C18A H18B 109.4 . . ?
H18A C18A H18B 108.0 . . ?
O3A C19A C20A 111.4(6) . . ?
O3A C19A H19A 109.3 . . ?
C20A C19A H19A 109.3 . . ?
O3A C19A H19B 109.3 . . ?
C20A C19A H19B 109.3 . . ?
H19A C19A H19B 108.0 . . ?
N4A C20A C19A 113.4(6) . . ?
N4A C20A H20A 108.9 . . ?
C19A C20A H20A 108.9 . . ?
N4A C20A H20B 108.9 . . ?
C19A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
O4A C21A O5A 124.7(6) . . ?
O4A C21A C22A 119.2(6) . . ?
O5A C21A C22A 116.1(6) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O6A C23A O7A 124.8(6) . . ?
O6A C23A C24A 117.2(6) . . ?
O7A C23A C24A 118.0(6) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C27A C25A C26A 126.7(16) . . ?
C27A C25A C4A 115.0(12) . . ?
C26A C25A C4A 109.0(12) . . ?
C26C C25A C4A 113.1(10) . . ?
C26C C25A C27C 107.7(12) . . ?
C4A C25A C27C 108.1(9) . . ?
C26C C25A C28C 111.6(12) . . ?
C4A C25A C28C 106.4(9) . . ?
C27C C25A C28C 110.0(13) . . ?
C27A C25A C28A 102.9(16) . . ?
C26A C25A C28A 91.7(15) . . ?
C4A C25A C28A 106.3(12) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25A C26C H26D 109.5 . . ?
C25A C26C H26E 109.5 . . ?
H26D C26C H26E 109.5 . . ?
C25A C26C H26F 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C25A C27C H27D 109.5 . . ?
C25A C27C H27E 109.5 . . ?
H27D C27C H27E 109.5 . . ?
C25A C27C H27F 109.5 . . ?
H27D C27C H27F 109.5 . . ?
H27E C27C H27F 109.5 . . ?
C25A C28C H28D 109.5 . . ?
C25A C28C H28E 109.5 . . ?
H28D C28C H28E 109.5 . . ?
C25A C28C H28F 109.5 . . ?
H28D C28C H28F 109.5 . . ?
H28E C28C H28F 109.5 . . ?
N1D C1B C2B 126.8(7) . . ?
N1B C1B C2B 126.8(7) . . ?
N1D C1B H1B 116.6 . . ?
C2B C1B H1B 116.6 . . ?
C3B C2B C7B 120.9(7) . . ?
C3B C2B C1B 114.7(7) . . ?
C7B C2B C1B 124.4(7) . . ?
C4B C3B C2B 123.4(7) . . ?
C4B C3B H3B 118.3 . . ?
C2B C3B H3B 118.3 . . ?
C5B C4B C3B 116.0(7) . . ?
C5B C4B C25B 125.0(8) . . ?
C3B C4B C25B 119.0(8) . . ?
C4B C5B C6B 123.3(7) . . ?
C4B C5B H5B 118.4 . . ?
C6B C5B H5B 118.4 . . ?
C5B C6B C7B 121.1(7) . . ?
C5B C6B C8B 115.5(7) . . ?
C7B C6B C8B 123.4(7) . . ?
O1B C7B C2B 122.9(6) . . ?
O1B C7B C6B 121.9(6) . . ?
C2B C7B C6B 115.3(6) . . ?
N2B C8B C6B 128.0(7) . . ?
N2B C8B H8B 116.0 . . ?
C6B C8B H8B 116.0 . . ?
C1B N1B C9B 120.5(7) . . ?
C1B N1B Zn1B 128.1(5) . . ?
C9B N1B Zn1B 111.4(6) . . ?
C10B C9B N1B 103.1(10) . . ?
C10B C9B H9B1 111.1 . . ?
N1B C9B H9B1 111.1 . . ?
C10B C9B H9B2 111.1 . . ?
N1B C9B H9B2 111.1 . . ?
H9B1 C9B H9B2 109.1 . . ?
N3B C10B C9B 108.3(10) . . ?
N3B C10B H10C 110.0 . . ?
C9B C10B H10C 110.0 . . ?
N3B C10B H10D 110.0 . . ?
C9B C10B H10D 110.0 . . ?
H10C C10B H10D 108.4 . . ?
C14B N3B C10B 120.0(9) . . ?
C14B N3B C11B 106.6(7) . . ?
C10B N3B C11B 99.4(9) . . ?
C14B N3B Zn1B 115.9(5) . . ?
C10B N3B Zn1B 98.5(6) . . ?
C11B N3B Zn1B 115.8(6) . . ?
C1B N1D C9D 111.5(9) . . ?
C1B N1D Zn1B 128.1(5) . . ?
C9D N1D Zn1B 114.7(8) . . ?
C10D C9D N1D 98.3(17) . . ?
C10D C9D H9D1 112.1 . . ?
N1D C9D H9D1 112.1 . . ?
C10D C9D H9D2 112.1 . . ?
N1D C9D H9D2 112.1 . . ?
H9D1 C9D H9D2 109.7 . . ?
C9D C10D N3D 111.9(14) . . ?
C9D C10D H10E 109.2 . . ?
N3D C10D H10E 109.2 . . ?
C9D C10D H10F 109.2 . . ?
N3D C10D H10F 109.2 . . ?
H10E C10D H10F 107.9 . . ?
C14B N3D C11B 106.6(7) . . ?
C14B N3D C10D 87.9(10) . . ?
C11B N3D C10D 131.5(15) . . ?
C14B N3D Zn1B 115.9(5) . . ?
C11B N3D Zn1B 115.8(6) . . ?
C10D N3D Zn1B 96.8(11) . . ?
N3D C11B C12B 110.3(9) . . ?
N3B C11B C12B 110.3(9) . . ?
N3D C11B H11C 109.6 . . ?
C12B C11B H11C 109.6 . . ?
N3D C11B H11D 109.6 . . ?
C12B C11B H11D 109.6 . . ?
H11C C11B H11D 108.1 . . ?
O2B C12B C11B 112.5(13) . . ?
O2B C12B H12C 109.1 . . ?
C11B C12B H12C 109.1 . . ?
O2B C12B H12D 109.1 . . ?
C11B C12B H12D 109.1 . . ?
H12C C12B H12D 107.8 . . ?
O2B C13B C14B 111.0(9) . . ?
O2B C13B H13C 109.4 . . ?
C14B C13B H13C 109.4 . . ?
O2B C13B H13D 109.4 . . ?
C14B C13B H13D 109.4 . . ?
H13C C13B H13D 108.0 . . ?
N3D C14B C13B 113.9(8) . . ?
N3B C14B C13B 113.9(8) . . ?
N3D C14B H14C 108.8 . . ?
C13B C14B H14C 108.8 . . ?
N3D C14B H14D 108.8 . . ?
C13B C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
C16B C15B N2B 111.6(11) . . ?
C16B C15B H15C 109.3 . . ?
N2B C15B H15C 109.3 . . ?
C16B C15B H15D 109.3 . . ?
N2B C15B H15D 109.3 . . ?
H15C C15B H15D 108.0 . . ?
C15B C16B N4B 116.9(12) . . ?
C15B C16B H16C 108.1 . . ?
N4B C16B H16C 108.1 . . ?
C15B C16B H16D 108.1 . . ?
N4B C16B H16D 108.1 . . ?
H16C C16B H16D 107.3 . . ?
N4B C17B C18B 110.6(16) . . ?
N4B C17B H17C 109.5 . . ?
C18B C17B H17C 109.5 . . ?
N4B C17B H17D 109.5 . . ?
C18B C17B H17D 109.5 . . ?
H17C C17B H17D 108.1 . . ?
C17B C18B O3B 119.7(16) . . ?
C17B C18B H18C 107.4 . . ?
O3B C18B H18C 107.4 . . ?
C17B C18B H18D 107.4 . . ?
O3B C18B H18D 107.4 . . ?
H18C C18B H18D 106.9 . . ?
O3B C19B C20B 119.3(15) . . ?
O3B C19B H19C 107.5 . . ?
C20B C19B H19C 107.5 . . ?
O3B C19B H19D 107.5 . . ?
C20B C19B H19D 107.5 . . ?
H19C C19B H19D 107.0 . . ?
N4B C20B C19B 108.9(11) . . ?
N4B C20B H20C 109.9 . . ?
C19B C20B H20C 109.9 . . ?
N4B C20B H20D 109.9 . . ?
C19B C20B H20D 109.9 . . ?
H20C C20B H20D 108.3 . . ?
O5B C21B O4B 126.3(8) . . ?
O5B C21B C22B 117.9(9) . . ?
O4B C21B C22B 115.7(9) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O6B C23B O7B 124.0(7) . . ?
O6B C23B C24B 118.5(7) . . ?
O7B C23B C24B 117.5(7) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C28B 111.2(13) . . ?
C26D C25B C27D 135.1(19) . . ?
C26B C25B C27B 106.4(11) . . ?
C28B C25B C27B 109.0(13) . . ?
C26D C25B C4B 110.9(15) . . ?
C26B C25B C4B 107.6(9) . . ?
C28B C25B C4B 111.5(11) . . ?
C27D C25B C4B 109.9(13) . . ?
C27B C25B C4B 111.2(9) . . ?
C26D C25B C28D 94.3(18) . . ?
C27D C25B C28D 94.0(16) . . ?
C4B C25B C28D 103.3(13) . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C25B C28B H28G 109.5 . . ?
C25B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C25B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C25B C27B H27G 109.5 . . ?
C25B C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C25B C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C25B C26D H26J 109.5 . . ?
C25B C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C25B C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C25B C27D H27J 109.5 . . ?
C25B C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
C25B C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
C25B C28D H28J 109.5 . . ?
C25B C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
C25B C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_dd483
_database_code_depnum_ccdc_archive 'CCDC 1407551'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Zn2 C24 H34 N4 O7 Cl1), (Zn1 S4 C4 N4)'
_chemical_formula_sum            'C52 H68 Cl2 N12 O14 S4 Zn5'
_chemical_formula_weight         1611.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7700(10)
_cell_length_b                   17.504(2)
_cell_length_c                   17.798(2)
_cell_angle_alpha                64.249(5)
_cell_angle_beta                 72.7210(10)
_cell_angle_gamma                78.743(2)
_cell_volume                     3411.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    540
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      24.89

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.535577
_exptl_absorpt_correction_T_max  0.745115
_exptl_absorpt_process_details   'TWINABS v2008/1 (Sheldrick, 2008)'

_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11668
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.295
_diffrn_reflns_theta_max         24.889
_diffrn_reflns_theta_full        24.889
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11668
_reflns_number_gt                6779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'

_refine_special_details          Twin


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11668
_refine_ls_number_parameters     806
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.12494(7) 0.87109(5) 0.39722(6) 0.0726(3) Uani 1 1 d . . . . .
C1 C 1.2070(6) 0.7149(5) 0.5429(6) 0.071(2) Uani 1 1 d . . . . .
C2 C 0.9032(6) 0.8221(4) 0.4040(4) 0.0556(17) Uani 1 1 d . . . . .
C3 C 1.1292(5) 1.0420(5) 0.4085(4) 0.0609(18) Uani 1 1 d . . . . .
C4 C 1.2937(7) 0.9028(6) 0.2194(6) 0.092(3) Uani 1 1 d . . . . .
N1 N 1.1814(6) 0.7726(4) 0.4854(5) 0.101(2) Uani 1 1 d . . . . .
N2 N 0.9838(5) 0.8494(4) 0.3906(4) 0.0813(19) Uani 1 1 d . . . . .
N3 N 1.1204(5) 0.9757(4) 0.4124(4) 0.0737(17) Uani 1 1 d . . . . .
N4 N 1.2356(6) 0.8867(5) 0.2870(5) 0.098(2) Uani 1 1 d . . . . .
S1 S 1.23891(18) 0.63094(14) 0.62123(15) 0.0878(6) Uani 1 1 d . . . . .
S2 S 0.78930(14) 0.78122(12) 0.42412(13) 0.0689(5) Uani 1 1 d . . . . .
S3 S 1.1450(2) 1.13322(13) 0.40219(14) 0.0873(7) Uani 1 1 d . . . . .
S4 S 1.3779(2) 0.9197(2) 0.12887(19) 0.1325(11) Uani 1 1 d . . . . .
Zn1A Zn 0.51157(5) 0.18447(4) 0.17140(4) 0.0436(2) Uani 1 1 d . . . . .
Zn1B Zn 0.94685(6) 0.53808(4) 0.32635(5) 0.0527(2) Uani 1 1 d . . . . .
Zn2A Zn 0.73701(5) 0.16055(4) 0.23040(4) 0.0450(2) Uani 1 1 d . . . . .
Zn2B Zn 0.78234(6) 0.71333(4) 0.28065(5) 0.0560(2) Uani 1 1 d . . . . .
Cl1A Cl 0.44094(18) -0.21021(12) 0.56778(12) 0.0896(6) Uani 1 1 d . . . . .
Cl1B Cl 0.4840(2) 0.42491(14) 0.70926(12) 0.0989(7) Uani 1 1 d . . . . .
O1A O 0.5888(3) 0.1032(2) 0.2710(2) 0.0466(10) Uani 1 1 d . . . . .
O2A O 0.4847(5) 0.3946(4) -0.0804(4) 0.101(2) Uani 1 1 d . . . . .
O3A O 0.9801(6) 0.3503(5) 0.0573(5) 0.141(3) Uani 1 1 d . . . . .
O4A O 0.6312(3) 0.1720(3) 0.0787(3) 0.0668(13) Uani 1 1 d . . . . .
O5A O 0.7830(3) 0.1412(3) 0.1245(3) 0.0590(12) Uani 1 1 d . . . . .
O6A O 0.5003(3) 0.2821(3) 0.1992(3) 0.0598(12) Uani 1 1 d . . . . .
O7A O 0.6687(3) 0.2743(2) 0.2152(3) 0.0522(11) Uani 1 1 d . . . . .
O1B O 0.7992(3) 0.5937(2) 0.3812(2) 0.0500(10) Uani 1 1 d . . . . .
O2B O 1.2327(7) 0.5140(5) 0.1188(5) 0.153(3) Uani 1 1 d . . . . .
O3B O 0.8835(6) 0.9318(5) 0.0331(5) 0.137(3) Uani 1 1 d . U . . .
O4B O 1.0442(3) 0.6229(3) 0.3081(3) 0.0608(12) Uani 1 1 d . . . . .
O5B O 0.9382(3) 0.7376(3) 0.2496(3) 0.0613(12) Uani 1 1 d . . . . .
O6B O 0.8966(3) 0.5525(3) 0.2278(3) 0.0583(12) Uani 1 1 d . . . . .
O7B O 0.7769(3) 0.6668(3) 0.1972(3) 0.0624(12) Uani 1 1 d . . . . .
N1A N 0.3948(4) 0.1041(3) 0.2220(3) 0.0546(14) Uani 1 1 d . . . . .
N2A N 0.7700(4) 0.0784(3) 0.3429(3) 0.0554(14) Uani 1 1 d . . . . .
N3A N 0.3979(4) 0.2581(3) 0.0767(3) 0.0562(14) Uani 1 1 d . . . . .
N4A N 0.9135(5) 0.1950(4) 0.2034(4) 0.0752(18) Uani 1 1 d . . . . .
N1B N 0.9459(5) 0.4482(3) 0.4437(4) 0.0677(16) Uani 1 1 d . . . . .
N2B N 0.6224(4) 0.7204(3) 0.3425(3) 0.0487(13) Uani 1 1 d . . . . .
N3B N 1.1008(4) 0.4467(4) 0.2919(4) 0.0711(17) Uani 1 1 d . . . . .
N4B N 0.7326(4) 0.8540(3) 0.1953(4) 0.0605(15) Uani 1 1 d . . . . .
C1A C 0.3844(5) 0.0365(4) 0.2915(4) 0.0522(16) Uani 1 1 d . . . . .
H1A H 0.3226 0.0074 0.3068 0.063 Uiso 1 1 calc R U . . .
C2A C 0.4579(4) -0.0002(4) 0.3492(4) 0.0421(14) Uani 1 1 d . . . . .
C3A C 0.4227(5) -0.0745(4) 0.4216(4) 0.0543(17) Uani 1 1 d . . . . .
H3A H 0.3573 -0.0956 0.4288 0.065 Uiso 1 1 calc R U . . .
C4A C 0.4844(6) -0.1162(4) 0.4815(4) 0.0531(16) Uani 1 1 d . . . . .
C5A C 0.5779(5) -0.0837(4) 0.4721(4) 0.0498(16) Uani 1 1 d . . . . .
H5A H 0.6183 -0.1118 0.5136 0.060 Uiso 1 1 calc R U . . .
C6A C 0.6153(5) -0.0099(4) 0.4025(4) 0.0448(15) Uani 1 1 d . . . . .
C7A C 0.5546(4) 0.0343(3) 0.3382(4) 0.0415(14) Uani 1 1 d . . . . .
C8A C 0.7172(5) 0.0148(4) 0.4014(4) 0.0566(17) Uani 1 1 d . . . . .
H8A H 0.7478 -0.0188 0.4479 0.068 Uiso 1 1 calc R U . . .
C9A C 0.3105(6) 0.1263(5) 0.1745(5) 0.087(3) Uani 1 1 d . . . . .
H9A1 H 0.3321 0.1008 0.1329 0.104 Uiso 1 1 calc R U . . .
H9A2 H 0.2417 0.1044 0.2137 0.104 Uiso 1 1 calc R U . . .
C10A C 0.2965(7) 0.2151(6) 0.1322(6) 0.129(4) Uani 1 1 d . . . . .
H10A H 0.2639 0.2385 0.1751 0.154 Uiso 1 1 calc R U . . .
H10B H 0.2446 0.2286 0.0971 0.154 Uiso 1 1 calc R U . . .
C11A C 0.4320(7) 0.2493(5) -0.0048(6) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.3691 0.2620 -0.0294 0.104 Uiso 1 1 calc R U . . .
H11B H 0.4606 0.1912 0.0044 0.104 Uiso 1 1 calc R U . . .
C12A C 0.5200(7) 0.3096(7) -0.0669(5) 0.106(3) Uani 1 1 d . . . . .
H12A H 0.5851 0.2935 -0.0443 0.127 Uiso 1 1 calc R U . . .
H12B H 0.5400 0.3042 -0.1215 0.127 Uiso 1 1 calc R U . . .
C13A C 0.4599(9) 0.4029(6) -0.0026(8) 0.123(4) Uani 1 1 d . . . . .
H13A H 0.4386 0.4621 -0.0120 0.147 Uiso 1 1 calc R U . . .
H13B H 0.5246 0.3855 0.0205 0.147 Uiso 1 1 calc R U . . .
C14A C 0.3698(7) 0.3504(5) 0.0594(5) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.3043 0.3698 0.0372 0.105 Uiso 1 1 calc R U . . .
H14B H 0.3537 0.3575 0.1129 0.105 Uiso 1 1 calc R U . . .
C15A C 0.8736(6) 0.0937(5) 0.3543(5) 0.086(2) Uani 1 1 d . . . . .
H15A H 0.9008 0.0434 0.3977 0.103 Uiso 1 1 calc R U . . .
H15B H 0.8617 0.1408 0.3716 0.103 Uiso 1 1 calc R U . . .
C16A C 0.9610(7) 0.1162(6) 0.2605(7) 0.113(3) Uani 1 1 d . . . . .
H16A H 1.0327 0.1240 0.2633 0.135 Uiso 1 1 calc R U . . .
H16B H 0.9687 0.0711 0.2409 0.135 Uiso 1 1 calc R U . . .
C17A C 0.9948(7) 0.2014(6) 0.1144(6) 0.098(3) Uani 1 1 d . . . . .
H17A H 1.0704 0.1971 0.1176 0.117 Uiso 1 1 calc R U . . .
H17B H 0.9859 0.1552 0.1010 0.117 Uiso 1 1 calc R U . . .
C18A C 0.9707(10) 0.2791(8) 0.0510(7) 0.148(5) Uani 1 1 d . . . . .
H18A H 1.0179 0.2809 -0.0036 0.177 Uiso 1 1 calc R U . . .
H18B H 0.8956 0.2802 0.0483 0.177 Uiso 1 1 calc R U . . .
C19A C 0.9047(9) 0.3450(7) 0.1402(8) 0.128(4) Uani 1 1 d . U . . .
H19A H 0.9130 0.3930 0.1511 0.153 Uiso 1 1 calc R U . . .
H19B H 0.8295 0.3491 0.1363 0.153 Uiso 1 1 calc R U . . .
C20A C 0.9245(7) 0.2676(6) 0.2109(7) 0.110(3) Uani 1 1 d . . . . .
H20A H 0.9984 0.2655 0.2166 0.132 Uiso 1 1 calc R U . . .
H20B H 0.8736 0.2687 0.2633 0.132 Uiso 1 1 calc R U . . .
C21A C 0.7310(5) 0.1541(4) 0.0700(4) 0.0523(16) Uani 1 1 d . . . . .
C22A C 0.7965(6) 0.1488(5) -0.0130(4) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.8590 0.1819 -0.0354 0.114 Uiso 1 1 calc R U . . .
H22B H 0.7514 0.1705 -0.0535 0.114 Uiso 1 1 calc R U . . .
H22C H 0.8212 0.0905 -0.0031 0.114 Uiso 1 1 calc R U . . .
C23A C 0.5747(5) 0.3087(4) 0.2136(4) 0.0468(15) Uani 1 1 d . . . . .
C24A C 0.5448(6) 0.3883(4) 0.2301(5) 0.080(2) Uani 1 1 d . . . . .
H24A H 0.6013 0.3965 0.2508 0.120 Uiso 1 1 calc R U . . .
H24B H 0.4762 0.3831 0.2723 0.120 Uiso 1 1 calc R U . . .
H24C H 0.5377 0.4361 0.1776 0.120 Uiso 1 1 calc R U . . .
C1B C 0.8646(6) 0.4318(4) 0.5096(5) 0.067(2) Uani 1 1 d . . . . .
H1B H 0.8757 0.3838 0.5580 0.080 Uiso 1 1 calc R U . . .
C2B C 0.7592(5) 0.4771(4) 0.5190(4) 0.0513(16) Uani 1 1 d . . . . .
C3B C 0.6811(7) 0.4392(5) 0.5962(4) 0.071(2) Uani 1 1 d . . . . .
H3B H 0.7012 0.3882 0.6381 0.085 Uiso 1 1 calc R U . . .
C4B C 0.5754(6) 0.4757(5) 0.6116(4) 0.0634(19) Uani 1 1 d . . . . .
C5B C 0.5467(6) 0.5512(4) 0.5514(4) 0.0617(18) Uani 1 1 d . . . . .
H5B H 0.4759 0.5763 0.5627 0.074 Uiso 1 1 calc R U . . .
C6B C 0.6186(5) 0.5920(4) 0.4744(4) 0.0507(16) Uani 1 1 d . . . . .
C7B C 0.7290(5) 0.5560(4) 0.4544(4) 0.0485(16) Uani 1 1 d . . . . .
C8B C 0.5740(5) 0.6692(4) 0.4159(4) 0.0558(17) Uani 1 1 d . . . . .
H8B H 0.4996 0.6836 0.4342 0.067 Uiso 1 1 calc R U . . .
C9B C 1.0444(6) 0.3909(5) 0.4505(6) 0.095(3) Uani 1 1 d . . . . .
H9B1 H 1.1023 0.4181 0.4523 0.114 Uiso 1 1 calc R U . . .
H9B2 H 1.0297 0.3400 0.5030 0.114 Uiso 1 1 calc R U . . .
C10B C 1.0793(7) 0.3684(5) 0.3768(6) 0.094(3) Uani 1 1 d . . . . .
H10C H 1.0228 0.3380 0.3777 0.113 Uiso 1 1 calc R U . . .
H10D H 1.1459 0.3307 0.3809 0.113 Uiso 1 1 calc R U . . .
C11B C 1.2073(6) 0.4737(6) 0.2732(7) 0.110(4) Uani 1 1 d . . . . .
H11C H 1.2616 0.4257 0.2781 0.133 Uiso 1 1 calc R U . . .
H11D H 1.2092 0.4956 0.3144 0.133 Uiso 1 1 calc R U . . .
C12B C 1.2343(8) 0.5417(6) 0.1842(8) 0.124(4) Uani 1 1 d . U . . .
H12C H 1.1818 0.5905 0.1808 0.149 Uiso 1 1 calc R U . . .
H12D H 1.3068 0.5595 0.1728 0.149 Uiso 1 1 calc R U . . .
C13B C 1.1297(9) 0.4859(7) 0.1390(7) 0.126(4) Uani 1 1 d . U . . .
H13C H 1.1281 0.4640 0.0978 0.151 Uiso 1 1 calc R U . . .
H13D H 1.0752 0.5339 0.1334 0.151 Uiso 1 1 calc R U . . .
C14B C 1.0994(7) 0.4198(6) 0.2255(7) 0.099(3) Uani 1 1 d . . . . .
H14C H 1.0262 0.4040 0.2354 0.119 Uiso 1 1 calc R U . . .
H14D H 1.1501 0.3698 0.2298 0.119 Uiso 1 1 calc R U . . .
C15B C 0.5590(5) 0.7952(4) 0.2948(4) 0.0612(18) Uani 1 1 d . . . . .
H15C H 0.4925 0.8063 0.3336 0.073 Uiso 1 1 calc R U . . .
H15D H 0.5381 0.7854 0.2518 0.073 Uiso 1 1 calc R U . . .
C16B C 0.6267(6) 0.8697(4) 0.2526(5) 0.078(2) Uani 1 1 d . . . . .
H16C H 0.6420 0.8820 0.2962 0.094 Uiso 1 1 calc R U . . .
H16D H 0.5854 0.9190 0.2191 0.094 Uiso 1 1 calc R U . . .
C17B C 0.8034(7) 0.9211(4) 0.1787(5) 0.096(3) Uani 1 1 d . . . . .
H17C H 0.8242 0.9096 0.2310 0.115 Uiso 1 1 calc R U . . .
H17D H 0.7620 0.9761 0.1622 0.115 Uiso 1 1 calc R U . . .
C18B C 0.9081(7) 0.9235(7) 0.1067(6) 0.127(4) Uani 1 1 d . . . . .
H18C H 0.9488 0.9708 0.0936 0.152 Uiso 1 1 calc R U . . .
H18D H 0.9546 0.8715 0.1268 0.152 Uiso 1 1 calc R U . . .
C19B C 0.8181(9) 0.8679(8) 0.0508(7) 0.141(4) Uani 1 1 d . . . . .
H19C H 0.8590 0.8132 0.0724 0.169 Uiso 1 1 calc R U . . .
H19D H 0.8038 0.8748 -0.0025 0.169 Uiso 1 1 calc R U . . .
C20B C 0.7135(8) 0.8667(5) 0.1126(5) 0.095(3) Uani 1 1 d . . . . .
H20C H 0.6727 0.8211 0.1211 0.114 Uiso 1 1 calc R U . . .
H20D H 0.6701 0.9201 0.0908 0.114 Uiso 1 1 calc R U . . .
C21B C 1.0254(5) 0.7008(5) 0.2697(4) 0.0528(17) Uani 1 1 d . . . . .
C22B C 1.1170(5) 0.7555(4) 0.2474(4) 0.070(2) Uani 1 1 d . . . . .
H22D H 1.1278 0.7540 0.2991 0.105 Uiso 1 1 calc R U . . .
H22E H 1.0979 0.8130 0.2112 0.105 Uiso 1 1 calc R U . . .
H22F H 1.1835 0.7343 0.2176 0.105 Uiso 1 1 calc R U . . .
C23B C 0.8238(5) 0.5992(4) 0.1904(4) 0.0501(16) Uani 1 1 d . . . . .
C24B C 0.7939(6) 0.5734(5) 0.1305(5) 0.075(2) Uani 1 1 d . . . . .
H24D H 0.7405 0.5318 0.1623 0.112 Uiso 1 1 calc R U . . .
H24E H 0.8584 0.5494 0.1015 0.112 Uiso 1 1 calc R U . . .
H24F H 0.7634 0.6223 0.0889 0.112 Uiso 1 1 calc R U . . .


_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 N2 1.959(6) . ?
Zn1 N1 1.947(7) . ?
Zn1 N3 1.952(6) . ?
Zn1 N4 1.989(8) . ?
C1 N1 1.160(9) . ?
C1 S1 1.610(9) . ?
C2 N2 1.137(8) . ?
C2 S2 1.622(7) . ?
C3 N3 1.159(8) . ?
C3 S3 1.598(8) . ?
C4 N4 1.155(10) . ?
C4 S4 1.588(10) . ?
Zn1A O6A 1.945(4) . ?
Zn1A O4A 1.947(4) . ?
Zn1A N1A 1.984(5) . ?
Zn1A O1A 2.107(4) . ?
Zn1A N3A 2.334(5) . ?
Zn1B O6B 1.942(4) . ?
Zn1B O4B 1.979(4) . ?
Zn1B N1B 1.994(6) . ?
Zn1B O1B 2.114(4) . ?
Zn1B N3B 2.389(5) . ?
Zn2A O7A 1.947(4) . ?
Zn2A O5A 1.958(4) . ?
Zn2A N2A 2.004(5) . ?
Zn2A O1A 2.101(4) . ?
Zn2A N4A 2.304(5) . ?
Zn2B O5B 1.980(4) . ?
Zn2B O7B 2.003(5) . ?
Zn2B N2B 2.021(5) . ?
Zn2B O1B 2.105(4) . ?
Zn2B N4B 2.342(5) . ?
Cl1A C4A 1.741(6) . ?
Cl1B C4B 1.740(7) . ?
O1A C7A 1.310(6) . ?
O2A C13A 1.390(11) . ?
O2A C12A 1.403(10) . ?
O3A C18A 1.330(11) . ?
O3A C19A 1.477(12) . ?
O4A C21A 1.231(7) . ?
O5A C21A 1.251(7) . ?
O6A C23A 1.268(7) . ?
O7A C23A 1.236(7) . ?
O1B C7B 1.314(7) . ?
O2B C13B 1.385(12) . ?
O2B C12B 1.449(12) . ?
O3B C18B 1.378(11) . ?
O3B C19B 1.397(13) . ?
O4B C21B 1.244(7) . ?
O5B C21B 1.241(7) . ?
O6B C23B 1.255(7) . ?
O7B C23B 1.255(7) . ?
N1A C1A 1.280(7) . ?
N1A C9A 1.454(7) . ?
N2A C8A 1.283(7) . ?
N2A C15A 1.486(8) . ?
N3A C11A 1.452(9) . ?
N3A C10A 1.481(9) . ?
N3A C14A 1.497(9) . ?
N4A C20A 1.372(9) . ?
N4A C16A 1.457(9) . ?
N4A C17A 1.587(10) . ?
N1B C1B 1.280(8) . ?
N1B C9B 1.448(8) . ?
N2B C8B 1.269(7) . ?
N2B C15B 1.455(7) . ?
N3B C11B 1.425(9) . ?
N3B C14B 1.454(9) . ?
N3B C10B 1.530(9) . ?
N4B C20B 1.476(9) . ?
N4B C17B 1.497(9) . ?
N4B C16B 1.491(8) . ?
C1A C2A 1.453(8) . ?
C1A H1A 0.9300 . ?
C2A C7A 1.405(7) . ?
C2A C3A 1.408(8) . ?
C3A C4A 1.374(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.357(8) . ?
C5A C6A 1.390(8) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.425(7) . ?
C6A C8A 1.441(8) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.404(10) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.519(11) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.471(12) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C16A 1.637(11) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18A 1.389(12) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.434(13) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.498(8) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.500(8) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C1B C2B 1.425(9) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.406(9) . ?
C2B C7B 1.433(8) . ?
C3B C4B 1.378(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.358(9) . ?
C5B C6B 1.375(8) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.435(8) . ?
C6B C8B 1.437(8) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.451(10) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.497(13) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.461(12) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.487(9) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.546(11) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.454(12) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.507(8) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B C24B 1.490(8) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?

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 Zn1 N1 110.1(3) . . ?
N2 Zn1 N3 113.8(3) . . ?
N1 Zn1 N3 111.9(3) . . ?
N2 Zn1 N4 109.6(3) . . ?
N1 Zn1 N4 106.1(3) . . ?
N3 Zn1 N4 104.8(3) . . ?
N1 C1 S1 176.3(7) . . ?
N2 C2 S2 178.8(7) . . ?
N3 C3 S3 178.4(7) . . ?
N4 C4 S4 176.5(10) . . ?
C1 N1 Zn1 174.2(8) . . ?
C2 N2 Zn1 164.6(6) . . ?
C3 N3 Zn1 169.0(6) . . ?
C4 N4 Zn1 173.4(9) . . ?
O6A Zn1A O4A 119.6(2) . . ?
O6A Zn1A N1A 122.9(2) . . ?
O4A Zn1A N1A 116.9(2) . . ?
O6A Zn1A O1A 93.44(16) . . ?
O4A Zn1A O1A 95.64(16) . . ?
N1A Zn1A O1A 88.51(17) . . ?
O6A Zn1A N3A 90.78(18) . . ?
O4A Zn1A N3A 91.10(18) . . ?
N1A Zn1A N3A 80.66(19) . . ?
O1A Zn1A N3A 168.98(16) . . ?
O6B Zn1B O4B 116.73(19) . . ?
O6B Zn1B N1B 136.8(2) . . ?
O4B Zn1B N1B 105.8(2) . . ?
O6B Zn1B O1B 94.34(16) . . ?
O4B Zn1B O1B 96.78(16) . . ?
N1B Zn1B O1B 87.9(2) . . ?
O6B Zn1B N3B 90.57(19) . . ?
O4B Zn1B N3B 91.64(19) . . ?
N1B Zn1B N3B 80.3(2) . . ?
O1B Zn1B N3B 167.09(19) . . ?
O7A Zn2A O5A 113.81(18) . . ?
O7A Zn2A N2A 121.10(19) . . ?
O5A Zn2A N2A 124.7(2) . . ?
O7A Zn2A O1A 95.61(15) . . ?
O5A Zn2A O1A 93.11(16) . . ?
N2A Zn2A O1A 87.52(17) . . ?
O7A Zn2A N4A 95.2(2) . . ?
O5A Zn2A N4A 87.8(2) . . ?
N2A Zn2A N4A 82.0(2) . . ?
O1A Zn2A N4A 167.79(18) . . ?
O5B Zn2B O7B 103.60(18) . . ?
O5B Zn2B N2B 153.57(19) . . ?
O7B Zn2B N2B 102.29(19) . . ?
O5B Zn2B O1B 95.37(16) . . ?
O7B Zn2B O1B 95.27(16) . . ?
N2B Zn2B O1B 87.44(17) . . ?
O5B Zn2B N4B 91.74(18) . . ?
O7B Zn2B N4B 94.58(19) . . ?
N2B Zn2B N4B 80.96(19) . . ?
O1B Zn2B N4B 166.15(17) . . ?
C7A O1A Zn2A 129.9(3) . . ?
C7A O1A Zn1A 129.3(3) . . ?
Zn2A O1A Zn1A 100.80(15) . . ?
C13A O2A C12A 109.1(7) . . ?
C18A O3A C19A 105.1(8) . . ?
C21A O4A Zn1A 134.1(4) . . ?
C21A O5A Zn2A 130.5(4) . . ?
C23A O6A Zn1A 127.8(4) . . ?
C23A O7A Zn2A 134.7(4) . . ?
C7B O1B Zn2B 129.7(4) . . ?
C7B O1B Zn1B 127.1(4) . . ?
Zn2B O1B Zn1B 102.41(16) . . ?
C13B O2B C12B 107.4(7) . . ?
C18B O3B C19B 110.8(8) . . ?
C21B O4B Zn1B 123.2(4) . . ?
C21B O5B Zn2B 138.4(4) . . ?
C23B O6B Zn1B 135.5(4) . . ?
C23B O7B Zn2B 128.5(4) . . ?
C1A N1A C9A 116.9(5) . . ?
C1A N1A Zn1A 127.7(4) . . ?
C9A N1A Zn1A 115.4(4) . . ?
C8A N2A C15A 118.5(5) . . ?
C8A N2A Zn2A 128.7(4) . . ?
C15A N2A Zn2A 112.7(4) . . ?
C11A N3A C10A 112.2(7) . . ?
C11A N3A C14A 108.6(6) . . ?
C10A N3A C14A 105.8(7) . . ?
C11A N3A Zn1A 115.8(4) . . ?
C10A N3A Zn1A 97.6(4) . . ?
C14A N3A Zn1A 115.9(4) . . ?
C20A N4A C16A 115.9(7) . . ?
C20A N4A C17A 104.8(6) . . ?
C16A N4A C17A 99.3(7) . . ?
C20A N4A Zn2A 117.0(5) . . ?
C16A N4A Zn2A 101.3(4) . . ?
C17A N4A Zn2A 117.6(4) . . ?
C1B N1B C9B 118.0(6) . . ?
C1B N1B Zn1B 126.6(5) . . ?
C9B N1B Zn1B 115.0(5) . . ?
C8B N2B C15B 118.5(5) . . ?
C8B N2B Zn2B 128.0(4) . . ?
C15B N2B Zn2B 113.5(4) . . ?
C11B N3B C14B 107.8(6) . . ?
C11B N3B C10B 110.6(7) . . ?
C14B N3B C10B 106.3(7) . . ?
C11B N3B Zn1B 116.9(5) . . ?
C14B N3B Zn1B 116.1(4) . . ?
C10B N3B Zn1B 98.3(4) . . ?
C20B N4B C17B 108.3(6) . . ?
C20B N4B C16B 109.7(6) . . ?
C17B N4B C16B 105.2(6) . . ?
C20B N4B Zn2B 115.0(4) . . ?
C17B N4B Zn2B 117.3(4) . . ?
C16B N4B Zn2B 100.4(4) . . ?
N1A C1A C2A 127.7(5) . . ?
N1A C1A H1A 116.2 . . ?
C2A C1A H1A 116.2 . . ?
C7A C2A C3A 120.8(6) . . ?
C7A C2A C1A 125.1(5) . . ?
C3A C2A C1A 114.1(5) . . ?
C4A C3A C2A 120.4(6) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C5A C4A C3A 119.6(6) . . ?
C5A C4A Cl1A 121.3(5) . . ?
C3A C4A Cl1A 119.0(5) . . ?
C4A C5A C6A 122.1(6) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C5A C6A C7A 119.9(6) . . ?
C5A C6A C8A 115.0(5) . . ?
C7A C6A C8A 125.0(5) . . ?
O1A C7A C2A 121.5(5) . . ?
O1A C7A C6A 121.4(5) . . ?
C2A C7A C6A 117.1(5) . . ?
N2A C8A C6A 126.8(6) . . ?
N2A C8A H8A 116.6 . . ?
C6A C8A H8A 116.6 . . ?
C10A C9A N1A 109.5(6) . . ?
C10A C9A H9A1 109.8 . . ?
N1A C9A H9A1 109.8 . . ?
C10A C9A H9A2 109.8 . . ?
N1A C9A H9A2 109.8 . . ?
H9A1 C9A H9A2 108.2 . . ?
C9A C10A N3A 115.6(8) . . ?
C9A C10A H10A 108.4 . . ?
N3A C10A H10A 108.4 . . ?
C9A C10A H10B 108.4 . . ?
N3A C10A H10B 108.4 . . ?
H10A C10A H10B 107.4 . . ?
N3A C11A C12A 110.4(6) . . ?
N3A C11A H11A 109.6 . . ?
C12A C11A H11A 109.6 . . ?
N3A C11A H11B 109.6 . . ?
C12A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
O2A C12A C11A 112.2(7) . . ?
O2A C12A H12A 109.2 . . ?
C11A C12A H12A 109.2 . . ?
O2A C12A H12B 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
O2A C13A C14A 110.7(7) . . ?
O2A C13A H13A 109.5 . . ?
C14A C13A H13A 109.5 . . ?
O2A C13A H13B 109.5 . . ?
C14A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
C13A C14A N3A 112.0(7) . . ?
C13A C14A H14A 109.2 . . ?
N3A C14A H14A 109.2 . . ?
C13A C14A H14B 109.2 . . ?
N3A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
N2A C15A C16A 105.6(6) . . ?
N2A C15A H15A 110.6 . . ?
C16A C15A H15A 110.6 . . ?
N2A C15A H15B 110.6 . . ?
C16A C15A H15B 110.6 . . ?
H15A C15A H15B 108.7 . . ?
N4A C16A C15A 104.7(6) . . ?
N4A C16A H16A 110.8 . . ?
C15A C16A H16A 110.8 . . ?
N4A C16A H16B 110.8 . . ?
C15A C16A H16B 110.8 . . ?
H16A C16A H16B 108.9 . . ?
C18A C17A N4A 108.4(8) . . ?
C18A C17A H17A 110.0 . . ?
N4A C17A H17A 110.0 . . ?
C18A C17A H17B 110.0 . . ?
N4A C17A H17B 110.0 . . ?
H17A C17A H17B 108.4 . . ?
O3A C18A C17A 118.9(11) . . ?
O3A C18A H18A 107.6 . . ?
C17A C18A H18A 107.6 . . ?
O3A C18A H18B 107.6 . . ?
C17A C18A H18B 107.6 . . ?
H18A C18A H18B 107.0 . . ?
C20A C19A O3A 112.8(9) . . ?
C20A C19A H19A 109.0 . . ?
O3A C19A H19A 109.0 . . ?
C20A C19A H19B 109.0 . . ?
O3A C19A H19B 109.0 . . ?
H19A C19A H19B 107.8 . . ?
N4A C20A C19A 114.4(9) . . ?
N4A C20A H20A 108.7 . . ?
C19A C20A H20A 108.7 . . ?
N4A C20A H20B 108.7 . . ?
C19A C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
O5A C21A O4A 125.3(6) . . ?
O5A C21A C22A 116.9(6) . . ?
O4A C21A C22A 117.8(6) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O7A C23A O6A 125.2(6) . . ?
O7A C23A C24A 118.2(6) . . ?
O6A C23A C24A 116.6(6) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N1B C1B C2B 128.8(6) . . ?
N1B C1B H1B 115.6 . . ?
C2B C1B H1B 115.6 . . ?
C3B C2B C1B 116.4(6) . . ?
C3B C2B C7B 119.5(6) . . ?
C1B C2B C7B 124.1(6) . . ?
C4B C3B C2B 121.8(7) . . ?
C4B C3B H3B 119.1 . . ?
C2B C3B H3B 119.1 . . ?
C5B C4B C3B 119.1(6) . . ?
C5B C4B Cl1B 122.0(6) . . ?
C3B C4B Cl1B 118.9(6) . . ?
C4B C5B C6B 122.3(7) . . ?
C4B C5B H5B 118.8 . . ?
C6B C5B H5B 118.8 . . ?
C5B C6B C7B 120.8(6) . . ?
C5B C6B C8B 115.5(6) . . ?
C7B C6B C8B 123.6(6) . . ?
O1B C7B C2B 121.6(6) . . ?
O1B C7B C6B 122.0(5) . . ?
C2B C7B C6B 116.4(6) . . ?
N2B C8B C6B 128.7(6) . . ?
N2B C8B H8B 115.7 . . ?
C6B C8B H8B 115.7 . . ?
C10B C9B N1B 109.2(7) . . ?
C10B C9B H9B1 109.8 . . ?
N1B C9B H9B1 109.8 . . ?
C10B C9B H9B2 109.8 . . ?
N1B C9B H9B2 109.8 . . ?
H9B1 C9B H9B2 108.3 . . ?
C9B C10B N3B 112.1(6) . . ?
C9B C10B H10C 109.2 . . ?
N3B C10B H10C 109.2 . . ?
C9B C10B H10D 109.2 . . ?
N3B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
N3B C11B C12B 110.2(8) . . ?
N3B C11B H11C 109.6 . . ?
C12B C11B H11C 109.6 . . ?
N3B C11B H11D 109.6 . . ?
C12B C11B H11D 109.6 . . ?
H11C C11B H11D 108.1 . . ?
O2B C12B C11B 112.9(8) . . ?
O2B C12B H12C 109.0 . . ?
C11B C12B H12C 109.0 . . ?
O2B C12B H12D 109.0 . . ?
C11B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
O2B C13B C14B 113.7(9) . . ?
O2B C13B H13C 108.8 . . ?
C14B C13B H13C 108.8 . . ?
O2B C13B H13D 108.8 . . ?
C14B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
N3B C14B C13B 112.8(8) . . ?
N3B C14B H14C 109.0 . . ?
C13B C14B H14C 109.0 . . ?
N3B C14B H14D 109.0 . . ?
C13B C14B H14D 109.0 . . ?
H14C C14B H14D 107.8 . . ?
N2B C15B C16B 109.3(5) . . ?
N2B C15B H15C 109.8 . . ?
C16B C15B H15C 109.8 . . ?
N2B C15B H15D 109.8 . . ?
C16B C15B H15D 109.8 . . ?
H15C C15B H15D 108.3 . . ?
C15B C16B N4B 111.8(6) . . ?
C15B C16B H16C 109.3 . . ?
N4B C16B H16C 109.3 . . ?
C15B C16B H16D 109.3 . . ?
N4B C16B H16D 109.3 . . ?
H16C C16B H16D 107.9 . . ?
N4B C17B C18B 111.0(7) . . ?
N4B C17B H17C 109.4 . . ?
C18B C17B H17C 109.4 . . ?
N4B C17B H17D 109.4 . . ?
C18B C17B H17D 109.4 . . ?
H17C C17B H17D 108.0 . . ?
O3B C18B C17B 112.0(8) . . ?
O3B C18B H18C 109.2 . . ?
C17B C18B H18C 109.2 . . ?
O3B C18B H18D 109.2 . . ?
C17B C18B H18D 109.2 . . ?
H18C C18B H18D 107.9 . . ?
O3B C19B C20B 114.6(10) . . ?
O3B C19B H19C 108.6 . . ?
C20B C19B H19C 108.6 . . ?
O3B C19B H19D 108.6 . . ?
C20B C19B H19D 108.6 . . ?
H19C C19B H19D 107.6 . . ?
C19B C20B N4B 109.9(8) . . ?
C19B C20B H20C 109.7 . . ?
N4B C20B H20C 109.7 . . ?
C19B C20B H20D 109.7 . . ?
N4B C20B H20D 109.7 . . ?
H20C C20B H20D 108.2 . . ?
O4B C21B O5B 126.3(6) . . ?
O4B C21B C22B 116.4(6) . . ?
O5B C21B C22B 117.3(6) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O7B C23B O6B 125.7(6) . . ?
O7B C23B C24B 117.6(6) . . ?
O6B C23B C24B 116.6(6) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.083

