# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Sujittra Youngme'
_publ_contact_author_email       SUJITTRA@KKU.AC.TH

_publ_section_title              
;
Drastic steric effects from respectively a hydrogen,
a methyl and an ethyl group on the coordination network
of a zinc(II)- 4,4'-bipyridine - carboxylato ternary system
;
loop_
_publ_author_name
'Sujittra Youngme'
'Narongsak Chaichit'
'Patrick Gamez'
'Palangpon Kongsaeree'
'Chaveng Pakawatchai'
;
P.Phuengphai
;
'Jan Reedijk'
'Simon J. Teat'

# Attachment 'Compound_1_revised_CCDC_6993701.CIF'

data_CCDC_699370
_database_code_depnum_ccdc_archive 'CCDC 699370'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
Polymeric tetra-mu-formato-diaqua-3.5kis(4,4-
bipyridyl)trizinc(ii) bis(perchlorate)dihydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H36 N7 O10 Zn3, Cl O4, Cl O4, 2O'
_chemical_formula_sum            'C39 H40 Cl2 N7 O20 Zn3'
_chemical_formula_weight         1193.79

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   26.8795(12)
_cell_length_b                   19.1415(8)
_cell_length_c                   21.2041(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.078(2)
_cell_angle_gamma                90.00
_cell_volume                     9244.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5242
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4856
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI USA'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            47926
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         24.71
_reflns_number_total             7886
_reflns_number_gt                6255
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT v6.45a'
_computing_data_reduction        'Bruker SAINT v6.45a'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The data were cut at 0.85 Ang as above this I/sigma < 2 therefore on averge
unobserved. All non-hydrogens atoms were refined anisotropically except those
in the most disordered perchlorate. Hydrogens were place geometrically on the
carbon atoms, constrained and refined using a riding model. The hydrogens were
found in the difference map for the bound water, their were distances were
restrained and their displacement parameter was allow to refine freely.
The hydrogens on the unbound waters could neither be found or placed and were
therefore omitted from the refinement. Displacement parameter restrains were
used in modelling the percholates and bipy, even with these the displacement
parameter ratio (max:min) of a few atoms is around 4.5:1 and the anisotropic
parameter for the perchlorate are larger than ideal. Geometric rstrains were
used in modelling the chlorates.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+32.1886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7886
_refine_ls_number_parameters     686
_refine_ls_number_restraints     686
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50213(2) 0.18242(3) 0.56472(3) 0.03229(15) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.29249(4) 0.7500 0.03018(18) Uani 1 2 d S . .
Zn3 Zn 0.5000 0.0000 0.5000 0.03133(18) Uani 1 2 d S . .
Zn4 Zn 0.50071(2) 0.27922(3) 0.35328(3) 0.03984(16) Uani 1 1 d . . .
N1 N 0.40761(15) 0.1869(2) 0.5123(2) 0.0360(8) Uani 1 1 d U . .
C1 C 0.3758(2) 0.2259(3) 0.4515(3) 0.0528(13) Uani 1 1 d U . .
H1 H 0.3953 0.2502 0.4330 0.063 Uiso 1 1 calc R . .
C2 C 0.3161(2) 0.2320(3) 0.4149(3) 0.0523(13) Uani 1 1 d U . .
H2 H 0.2962 0.2596 0.3723 0.063 Uiso 1 1 calc R . .
C3 C 0.28493(18) 0.1974(2) 0.4407(2) 0.0352(10) Uani 1 1 d U . .
C4 C 0.31807(19) 0.1585(3) 0.5041(3) 0.0467(12) Uani 1 1 d U . .
H4 H 0.2999 0.1348 0.5249 0.056 Uiso 1 1 calc R . .
C5 C 0.37792(19) 0.1543(3) 0.5371(3) 0.0469(12) Uani 1 1 d U . .
H5 H 0.3989 0.1269 0.5796 0.056 Uiso 1 1 calc R . .
N2 N 0.09627(15) 0.2073(2) 0.3221(2) 0.0384(9) Uani 1 1 d U . .
C6 C 0.12720(19) 0.1700(3) 0.3831(3) 0.0448(11) Uani 1 1 d U . .
H6 H 0.1069 0.1443 0.3997 0.054 Uiso 1 1 calc R . .
C7 C 0.18769(19) 0.1664(3) 0.4242(3) 0.0446(11) Uani 1 1 d U . .
H7 H 0.2067 0.1394 0.4672 0.054 Uiso 1 1 calc R . .
C8 C 0.21987(18) 0.2025(2) 0.4021(2) 0.0361(10) Uani 1 1 d U . .
C9 C 0.1875(2) 0.2451(3) 0.3409(3) 0.0639(16) Uani 1 1 d U . .
H9 H 0.2068 0.2735 0.3250 0.077 Uiso 1 1 calc R . .
C10 C 0.1276(2) 0.2464(3) 0.3032(3) 0.0636(16) Uani 1 1 d U . .
H10 H 0.1076 0.2760 0.2623 0.076 Uiso 1 1 calc R . .
N3 N 0.59696(15) 0.1872(2) 0.6194(2) 0.0387(9) Uani 1 1 d . . .
C11 C 0.63291(19) 0.1421(2) 0.6720(3) 0.0416(11) Uani 1 1 d . . .
H11 H 0.6165 0.1072 0.6858 0.050 Uiso 1 1 calc R . .
C12 C 0.69335(18) 0.1444(3) 0.7070(3) 0.0417(11) Uani 1 1 d . . .
H12 H 0.7164 0.1118 0.7435 0.050 Uiso 1 1 calc R . .
C13 C 0.71945(19) 0.1952(3) 0.6877(2) 0.0390(11) Uani 1 1 d . . .
C14 C 0.6816(2) 0.2416(3) 0.6326(3) 0.0543(14) Uani 1 1 d . . .
H14 H 0.6967 0.2769 0.6174 0.065 Uiso 1 1 calc R . .
C15 C 0.6224(2) 0.2357(3) 0.6006(3) 0.0534(14) Uani 1 1 d . . .
H15 H 0.5983 0.2674 0.5635 0.064 Uiso 1 1 calc R . .
N4 N 0.90678(16) 0.2113(2) 0.7959(2) 0.0437(10) Uani 1 1 d . . .
C16 C 0.8813(2) 0.1534(3) 0.7985(3) 0.0516(13) Uani 1 1 d . . .
H16 H 0.9050 0.1154 0.8244 0.062 Uiso 1 1 calc R . .
C17 C 0.8211(2) 0.1463(3) 0.7648(3) 0.0535(13) Uani 1 1 d . . .
H17 H 0.8056 0.1044 0.7690 0.064 Uiso 1 1 calc R . .
C18 C 0.78421(19) 0.2005(3) 0.7251(2) 0.0394(11) Uani 1 1 d . . .
C19 C 0.8112(2) 0.2618(3) 0.7233(3) 0.0580(15) Uani 1 1 d . . .
H19 H 0.7886 0.3007 0.6983 0.070 Uiso 1 1 calc R . .
C20 C 0.8712(2) 0.2648(3) 0.7583(3) 0.0577(15) Uani 1 1 d . . .
H20 H 0.8880 0.3064 0.7558 0.069 Uiso 1 1 calc R . .
N5 N 0.40688(15) 0.00141(19) 0.4440(2) 0.0374(9) Uani 1 1 d U . .
C21 C 0.3733(2) 0.0328(3) 0.3781(3) 0.0452(11) Uani 1 1 d U . .
H21 H 0.3915 0.0520 0.3551 0.054 Uiso 1 1 calc R . .
C22 C 0.3132(2) 0.0381(3) 0.3427(3) 0.0470(12) Uani 1 1 d U . .
H22 H 0.2920 0.0603 0.2968 0.056 Uiso 1 1 calc R . .
C23 C 0.28413(19) 0.0107(2) 0.3746(3) 0.0391(10) Uani 1 1 d U . .
C24 C 0.3190(2) -0.0212(3) 0.4426(3) 0.0513(13) Uani 1 1 d U . .
H24 H 0.3020 -0.0406 0.4669 0.062 Uiso 1 1 calc R . .
C25 C 0.3789(2) -0.0249(3) 0.4750(3) 0.0484(12) Uani 1 1 d U . .
H25 H 0.4010 -0.0468 0.5209 0.058 Uiso 1 1 calc R . .
N6 N 0.09827(19) 0.0302(3) 0.2736(3) 0.0634(12) Uani 1 1 d U . .
C26 C 0.1246(2) 0.0495(4) 0.2395(4) 0.0741(17) Uani 1 1 d U . .
H26 H 0.1017 0.0676 0.1917 0.089 Uiso 1 1 calc R . .
C27 C 0.1843(2) 0.0446(4) 0.2699(3) 0.0694(16) Uani 1 1 d U . .
H27 H 0.2004 0.0605 0.2432 0.083 Uiso 1 1 calc R . .
C28 C 0.2198(2) 0.0164(3) 0.3392(3) 0.0446(11) Uani 1 1 d U . .
C29 C 0.1916(2) -0.0057(3) 0.3743(4) 0.0644(15) Uani 1 1 d U . .
H29 H 0.2130 -0.0261 0.4212 0.077 Uiso 1 1 calc R . .
C30 C 0.1318(2) 0.0027(3) 0.3397(4) 0.0719(16) Uani 1 1 d U . .
H30 H 0.1141 -0.0122 0.3649 0.086 Uiso 1 1 calc R . .
N7 N 0.59492(16) 0.2663(2) 0.4116(2) 0.0447(10) Uani 1 1 d . . .
C31 C 0.6307(2) 0.3208(3) 0.4419(3) 0.0538(14) Uani 1 1 d . . .
H31 H 0.6142 0.3641 0.4396 0.065 Uiso 1 1 calc R . .
C32 C 0.6905(2) 0.3169(3) 0.4764(3) 0.0534(14) Uani 1 1 d . . .
H32 H 0.7131 0.3570 0.4968 0.064 Uiso 1 1 calc R . .
C33 C 0.71803(19) 0.2532(2) 0.4813(3) 0.0393(11) Uani 1 1 d . . .
C34 C 0.6805(2) 0.1971(3) 0.4501(3) 0.0531(14) Uani 1 1 d . . .
H34 H 0.6958 0.1531 0.4516 0.064 Uiso 1 1 calc R . .
C35 C 0.6207(2) 0.2049(3) 0.4168(3) 0.0535(14) Uani 1 1 d . . .
H35 H 0.5970 0.1655 0.3969 0.064 Uiso 1 1 calc R . .
C36 C 0.50883(18) 0.0501(2) 0.6473(2) 0.0337(10) Uani 1 1 d . . .
H36A H 0.5106 0.0310 0.6888 0.040 Uiso 1 1 calc R . .
O2 O 0.50862(12) 0.11560(16) 0.64420(16) 0.0359(7) Uani 1 1 d . . .
O12 O 0.50703(14) 0.00825(16) 0.60236(17) 0.0406(7) Uani 1 1 d . . .
C37 C 0.49655(17) 0.1457(2) 0.4350(2) 0.0335(10) Uani 1 1 d . . .
H37A H 0.4947 0.1208 0.3961 0.040 Uiso 1 1 calc R . .
O3 O 0.49791(12) 0.11157(15) 0.48752(15) 0.0324(7) Uani 1 1 d . . .
O8 O 0.49755(13) 0.20952(16) 0.43310(16) 0.0387(7) Uani 1 1 d . . .
C38 C 0.5000 0.3919(4) 0.2500 0.0406(15) Uani 1 2 d S . .
H38A H 0.5000 0.4405 0.2500 0.049 Uiso 1 2 calc SR . .
O6 O 0.5088(2) 0.3679(3) 0.3065(2) 0.0908(15) Uani 1 1 d . . .
C39 C 0.5000 0.1618(3) 0.2500 0.0371(15) Uani 1 2 d S . .
H39A H 0.5000 0.1132 0.2500 0.045 Uiso 1 2 calc SR . .
O7 O 0.49037(15) 0.1888(2) 0.29441(19) 0.0535(9) Uani 1 1 d . . .
C45 C 0.50163(17) 0.3159(2) 0.6061(2) 0.0341(10) Uani 1 1 d . . .
H45A H 0.4989 0.3640 0.6095 0.041 Uiso 1 1 calc R . .
O1 O 0.50053(13) 0.29117(17) 0.55051(16) 0.0408(8) Uani 1 1 d . . .
O9 O 0.50625(13) 0.27867(16) 0.65642(16) 0.0386(7) Uani 1 1 d . . .
O1W O 0.7311(2) 0.4085(3) 0.6493(3) 0.1011(16) Uani 1 1 d . . .
O2W O 0.7362(4) 0.6083(4) 0.6109(5) 0.140(3) Uani 0.80 1 d P A 1
O2W' O 0.4974(15) 0.4961(18) 0.4283(19) 0.135(12) Uiso 0.20 1 d P B 2
O4 O 0.5000 0.3998(2) 0.7500 0.0486(12) Uani 1 2 d SD . .
H4WA H 0.5250(18) 0.424(2) 0.749(3) 0.063(18) Uiso 1 1 d D . .
O5 O 0.5000 0.1848(2) 0.7500 0.0478(12) Uani 1 2 d SD . .
H5WA H 0.503(2) 0.162(2) 0.720(2) 0.046(15) Uiso 1 1 d D . .
Cl1 Cl 0.64125(7) -0.00972(9) 0.84156(8) 0.0659(4) Uani 1 1 d DU . .
O11A O 0.69696(19) -0.0178(3) 0.9079(2) 0.1087(18) Uani 1 1 d DU C .
O12A O 0.5998(4) -0.0413(6) 0.8538(7) 0.106(4) Uani 0.60 1 d PDU C 1
O13A O 0.6401(6) -0.0391(6) 0.7807(5) 0.125(4) Uani 0.60 1 d PDU C 1
O14A O 0.6277(6) 0.0619(4) 0.8286(6) 0.129(4) Uani 0.60 1 d PDU C 1
O12B O 0.5969(6) -0.0084(9) 0.8572(10) 0.110(5) Uani 0.40 1 d PDU C 2
O13B O 0.6337(7) -0.0680(6) 0.7960(7) 0.100(4) Uani 0.40 1 d PDU C 2
O14B O 0.6403(8) 0.0504(6) 0.8036(8) 0.129(6) Uani 0.40 1 d PDU C 2
Cl2 Cl 0.59834(12) 0.51310(14) 0.51156(15) 0.0955(7) Uiso 0.80 1 d PDU D 1
O21A O 0.6068(4) 0.4626(5) 0.5637(5) 0.183(4) Uiso 0.80 1 d PDU D 1
O22A O 0.5459(3) 0.4992(4) 0.4416(4) 0.134(3) Uiso 0.80 1 d PDU D 1
O23A O 0.5990(5) 0.5813(4) 0.5358(6) 0.191(4) Uiso 0.80 1 d PDU D 1
O24A O 0.6458(4) 0.5056(6) 0.5004(7) 0.199(6) Uiso 0.80 1 d PDU D 1
Cl2A Cl 0.6484(5) 0.5482(6) 0.5566(6) 0.111(3) Uiso 0.20 1 d PDU E 2
O21B O 0.6281(11) 0.5226(12) 0.6017(12) 0.119(9) Uiso 0.20 1 d PDU E 2
O22B O 0.7023(7) 0.5819(13) 0.6000(14) 0.189(16) Uiso 0.20 1 d PDU E 2
O23B O 0.6061(7) 0.5928(8) 0.5031(8) 0.056(5) Uiso 0.20 1 d PDU E 2
O24B O 0.6535(10) 0.4880(9) 0.5209(12) 0.089(8) Uiso 0.20 1 d PDU E 2
O24 O 0.51091(16) 0.3500(2) 0.4377(2) 0.0465(8) Uani 1 1 d D . .
H24A H 0.516(3) 0.3920(9) 0.437(4) 0.08(2) Uiso 1 1 d D . .
H24B H 0.505(3) 0.339(3) 0.471(2) 0.09(2) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.168(3) . ?
Zn1 N3 2.171(3) . ?
Zn1 O2 2.048(3) . ?
Zn1 O3 2.082(3) . ?
Zn1 O1 2.100(3) . ?
Zn2 N2 2.198(3) 7_556 ?
Zn2 N2 2.198(3) 8_556 ?
Zn2 O9 2.095(3) . ?
Zn2 O9 2.095(3) 2_656 ?
Zn2 O4 2.054(5) . ?
Zn2 O5 2.062(5) . ?
Zn3 N5 2.126(3) . ?
Zn3 N5 2.126(3) 5_656 ?
Zn3 O12 2.082(3) . ?
Zn3 O12 2.082(3) 5_656 ?
Zn3 O3 2.149(3) . ?
Zn3 O3 2.149(3) 5_656 ?
Zn4 N4 2.150(4) 8_455 ?
Zn4 N7 2.163(4) . ?
Zn4 O8 2.192(3) . ?
Zn4 O6 2.036(5) . ?
Zn4 O7 2.065(4) . ?
Zn4 O24 2.144(4) . ?
N1 C1 1.335(6) . ?
N1 C5 1.322(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(6) . ?
C3 C4 1.372(6) . ?
C3 C8 1.489(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?
N2 Zn2 2.198(3) 7_556 ?
N2 C6 1.316(6) . ?
N2 C10 1.338(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(6) . ?
C8 C9 1.382(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(7) . ?
C10 H10 0.9300 . ?
N3 C11 1.334(6) . ?
N3 C15 1.331(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 C14 1.387(7) . ?
C13 C18 1.484(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(6) . ?
C15 H15 0.9300 . ?
N4 Zn4 2.150(4) 8_556 ?
N4 C16 1.321(6) . ?
N4 C20 1.338(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(7) . ?
C18 C19 1.390(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9300 . ?
N5 C21 1.337(6) . ?
N5 C25 1.332(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(6) . ?
C23 C24 1.377(7) . ?
C23 C28 1.478(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(6) . ?
C25 H25 0.9300 . ?
N6 C26 1.306(7) . ?
N6 C30 1.308(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(7) . ?
C28 C29 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(7) . ?
C30 H30 0.9300 . ?
N7 C31 1.331(6) . ?
N7 C35 1.338(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(7) . ?
C33 C33 1.467(9) 7_656 ?
C33 C34 1.379(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(7) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9300 . ?
C36 O2 1.256(5) . ?
C36 O12 1.227(5) . ?
C37 H37A 0.9300 . ?
C37 O3 1.275(5) . ?
C37 O8 1.223(5) . ?
C38 H38A 0.9300 . ?
C38 O6 1.183(5) . ?
C38 O6 1.183(5) 2_655 ?
C39 H39A 0.9300 . ?
C39 O7 1.216(4) . ?
C39 O7 1.216(4) 2_655 ?
C45 H45A 0.9300 . ?
C45 O1 1.256(5) . ?
C45 O9 1.233(5) . ?
O4 H4WA 0.820(11) . ?
O5 H5WA 0.814(11) . ?
Cl1 O11A 1.417(4) . ?
Cl1 O12A 1.409(6) . ?
Cl1 O13A 1.393(6) . ?
Cl1 O14A 1.407(6) . ?
Cl1 O12B 1.395(7) . ?
Cl1 O13B 1.418(7) . ?
Cl1 O14B 1.397(7) . ?
Cl2 O21A 1.394(6) . ?
Cl2 O22A 1.427(6) . ?
Cl2 O23A 1.400(6) . ?
Cl2 O24A 1.423(7) . ?
Cl2A O21B 1.416(8) . ?
Cl2A O22B 1.395(8) . ?
Cl2A O23B 1.393(7) . ?
Cl2A O24B 1.425(8) . ?
O24 H24A 0.815(11) . ?
O24 H24B 0.820(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 175.19(15) . . ?
N1 Zn1 O2 90.61(13) . . ?
N1 Zn1 O3 93.61(12) . . ?
N1 Zn1 O1 87.63(13) . . ?
N3 Zn1 O2 91.41(13) . . ?
N3 Zn1 O3 90.31(12) . . ?
N3 Zn1 O1 87.90(13) . . ?
O2 Zn1 O3 100.69(12) . . ?
O2 Zn1 O1 136.32(12) . . ?
O3 Zn1 O1 122.98(11) . . ?
N2 Zn2 N2 179.8(2) 7_556 8_556 ?
N2 Zn2 O9 90.11(12) 7_556 2_656 ?
N2 Zn2 O9 89.91(13) 7_556 . ?
N2 Zn2 O9 89.91(13) 8_556 2_656 ?
N2 Zn2 O9 90.11(12) 8_556 . ?
N2 Zn2 O4 89.89(10) 7_556 . ?
N2 Zn2 O4 89.89(10) 8_556 . ?
N2 Zn2 O5 90.11(10) 7_556 . ?
N2 Zn2 O5 90.11(10) 8_556 . ?
O9 Zn2 O9 165.49(18) . 2_656 ?
O9 Zn2 O4 97.25(9) . . ?
O9 Zn2 O4 97.25(9) 2_656 . ?
O9 Zn2 O5 82.75(9) . . ?
O9 Zn2 O5 82.75(9) 2_656 . ?
O4 Zn2 O5 180.000(1) . . ?
N5 Zn3 N5 179.997(1) . 5_656 ?
N5 Zn3 O12 90.53(13) . . ?
N5 Zn3 O12 89.47(13) . 5_656 ?
N5 Zn3 O12 89.48(13) 5_656 . ?
N5 Zn3 O12 90.52(13) 5_656 5_656 ?
N5 Zn3 O3 88.44(12) . . ?
N5 Zn3 O3 91.56(12) 5_656 . ?
N5 Zn3 O3 91.56(12) . 5_656 ?
N5 Zn3 O3 88.44(12) 5_656 5_656 ?
O12 Zn3 O12 180.00(16) . 5_656 ?
O12 Zn3 O3 92.01(11) . . ?
O12 Zn3 O3 87.99(11) 5_656 . ?
O12 Zn3 O3 87.99(11) . 5_656 ?
O12 Zn3 O3 92.01(11) 5_656 5_656 ?
O3 Zn3 O3 179.998(15) . 5_656 ?
N4 Zn4 N7 178.21(16) 8_455 . ?
N4 Zn4 O8 88.46(13) 8_455 . ?
N4 Zn4 O6 92.94(17) 8_455 . ?
N4 Zn4 O7 89.30(15) 8_455 . ?
N4 Zn4 O24 90.60(15) 8_455 . ?
N7 Zn4 O8 90.16(13) . . ?
N7 Zn4 O6 88.74(17) . . ?
N7 Zn4 O7 89.44(15) . . ?
N7 Zn4 O24 90.21(15) . . ?
O8 Zn4 O6 160.40(17) . . ?
O8 Zn4 O7 84.76(13) . . ?
O8 Zn4 O24 77.31(13) . . ?
O6 Zn4 O7 114.80(18) . . ?
O6 Zn4 O24 83.12(18) . . ?
O7 Zn4 O24 162.07(14) . . ?
Zn1 N1 C1 119.5(3) . . ?
Zn1 N1 C5 124.7(3) . . ?
C1 N1 C5 115.8(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
H1 C1 C2 118.2 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(5) . . ?
H2 C2 C3 119.8 . . ?
C2 C3 C4 115.6(4) . . ?
C2 C3 C8 122.0(4) . . ?
C4 C3 C8 122.4(4) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
H4 C4 C5 119.8 . . ?
N1 C5 C4 124.1(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
Zn2 N2 C6 125.5(3) 7_556 . ?
Zn2 N2 C10 119.1(3) 7_556 . ?
C6 N2 C10 115.4(4) . . ?
N2 C6 H6 117.8 . . ?
N2 C6 C7 124.4(4) . . ?
H6 C6 C7 117.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
H7 C7 C8 119.8 . . ?
C3 C8 C7 123.4(4) . . ?
C3 C8 C9 121.7(4) . . ?
C7 C8 C9 115.0(4) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(5) . . ?
H9 C9 C10 119.4 . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
Zn1 N3 C11 122.9(3) . . ?
Zn1 N3 C15 120.9(3) . . ?
C11 N3 C15 116.2(4) . . ?
N3 C11 H11 118.3 . . ?
N3 C11 C12 123.4(4) . . ?
H11 C11 C12 118.3 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
H12 C12 C13 120.0 . . ?
C12 C13 C14 116.0(4) . . ?
C12 C13 C18 121.7(4) . . ?
C14 C13 C18 122.3(4) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
H14 C14 C15 119.8 . . ?
N3 C15 C14 123.9(5) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
Zn4 N4 C16 121.8(3) 8_556 . ?
Zn4 N4 C20 121.7(3) 8_556 . ?
C16 N4 C20 116.4(4) . . ?
N4 C16 H16 118.3 . . ?
N4 C16 C17 123.4(5) . . ?
H16 C16 C17 118.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
H17 C17 C18 119.7 . . ?
C13 C18 C17 122.5(4) . . ?
C13 C18 C19 121.6(4) . . ?
C17 C18 C19 115.9(4) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(5) . . ?
H19 C19 C20 119.9 . . ?
N4 C20 C19 123.6(5) . . ?
N4 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
Zn3 N5 C21 122.0(3) . . ?
Zn3 N5 C25 121.7(3) . . ?
C21 N5 C25 116.1(4) . . ?
N5 C21 H21 118.4 . . ?
N5 C21 C22 123.3(4) . . ?
H21 C21 C22 118.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(4) . . ?
H22 C22 C23 119.7 . . ?
C22 C23 C24 115.7(4) . . ?
C22 C23 C28 122.5(4) . . ?
C24 C23 C28 121.8(4) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(5) . . ?
H24 C24 C25 119.6 . . ?
N5 C25 C24 123.5(5) . . ?
N5 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C26 N6 C30 116.0(5) . . ?
N6 C26 H26 117.9 . . ?
N6 C26 C27 124.2(6) . . ?
H26 C26 C27 117.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(6) . . ?
H27 C27 C28 119.9 . . ?
C23 C28 C27 122.4(5) . . ?
C23 C28 C29 122.2(5) . . ?
C27 C28 C29 115.4(5) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(6) . . ?
H29 C29 C30 120.1 . . ?
N6 C30 C29 124.3(6) . . ?
N6 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
Zn4 N7 C31 120.9(3) . . ?
Zn4 N7 C35 123.0(3) . . ?
C31 N7 C35 116.0(4) . . ?
N7 C31 H31 118.0 . . ?
N7 C31 C32 124.0(5) . . ?
H31 C31 C32 118.0 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(5) . . ?
H32 C32 C33 119.7 . . ?
C32 C33 C33 122.3(5) . 7_656 ?
C32 C33 C34 114.8(4) . . ?
C33 C33 C34 122.8(5) 7_656 . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(5) . . ?
H34 C34 C35 119.4 . . ?
N7 C35 C34 123.3(5) . . ?
N7 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
H36A C36 O2 116.1 . . ?
H36A C36 O12 116.1 . . ?
O2 C36 O12 127.8(4) . . ?
Zn1 O2 C36 131.6(3) . . ?
Zn3 O12 C36 143.5(3) . . ?
H37A C37 O3 118.3 . . ?
H37A C37 O8 118.3 . . ?
O3 C37 O8 123.3(4) . . ?
Zn1 O3 Zn3 124.30(13) . . ?
Zn1 O3 C37 108.5(3) . . ?
Zn3 O3 C37 127.1(3) . . ?
Zn4 O8 C37 130.1(3) . . ?
H38A C38 O6 112.8 . . ?
H38A C38 O6 112.8 . 2_655 ?
O6 C38 O6 134.3(8) . 2_655 ?
Zn4 O6 C38 143.2(5) . . ?
H39A C39 O7 115.1 . . ?
H39A C39 O7 115.1 . 2_655 ?
O7 C39 O7 129.8(7) . 2_655 ?
Zn4 O7 C39 143.9(4) . . ?
H45A C45 O1 118.8 . . ?
H45A C45 O9 118.8 . . ?
O1 C45 O9 122.4(4) . . ?
Zn1 O1 C45 104.5(3) . . ?
Zn2 O9 C45 136.5(3) . . ?
Zn2 O4 H4WA 124(4) . . ?
Zn2 O5 H5WA 123(4) . . ?
O11A Cl1 O12A 107.0(6) . . ?
O11A Cl1 O13A 111.6(6) . . ?
O11A Cl1 O14A 109.1(6) . . ?
O11A Cl1 O12B 110.6(8) . . ?
O11A Cl1 O13B 106.5(7) . . ?
O11A Cl1 O14B 110.4(7) . . ?
O12A Cl1 O13A 111.6(6) . . ?
O12A Cl1 O14A 107.8(6) . . ?
O12A Cl1 O12B 26.4(9) . . ?
O12A Cl1 O13B 86.9(8) . . ?
O12A Cl1 O14B 133.3(9) . . ?
O13A Cl1 O14A 109.6(6) . . ?
O13A Cl1 O12B 128.7(10) . . ?
O13A Cl1 O13B 29.2(7) . . ?
O13A Cl1 O14B 79.3(9) . . ?
O14A Cl1 O12B 82.2(9) . . ?
O14A Cl1 O13B 134.8(8) . . ?
O14A Cl1 O14B 33.0(9) . . ?
O12B Cl1 O13B 110.1(8) . . ?
O12B Cl1 O14B 111.4(8) . . ?
O13B Cl1 O14B 107.7(8) . . ?
O21A Cl2 O22A 110.5(5) . . ?
O21A Cl2 O23A 112.9(6) . . ?
O21A Cl2 O24A 106.2(6) . . ?
O22A Cl2 O23A 111.6(5) . . ?
O22A Cl2 O24A 106.7(6) . . ?
O23A Cl2 O24A 108.6(6) . . ?
O21B Cl2A O22B 110.7(10) . . ?
O21B Cl2A O23B 108.8(9) . . ?
O21B Cl2A O24B 105.0(9) . . ?
O22B Cl2A O23B 111.4(10) . . ?
O22B Cl2A O24B 111.4(10) . . ?
O23B Cl2A O24B 109.3(9) . . ?
Zn4 O24 H24A 123(5) . . ?
Zn4 O24 H24B 124(5) . . ?
H24A O24 H24B 112(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4WA N6 0.820(11) 1.960(19) 2.759(5) 165(6) 8_556
O5 H5WA O2 0.814(11) 1.907(13) 2.719(4) 174(5) .
O24 H24A O2W' 0.815(11) 2.04(4) 2.81(3) 158(6) .
O24 H24A O22A 0.815(11) 2.189(18) 2.994(9) 169(6) .
O24 H24B O1 0.820(11) 1.99(2) 2.789(5) 165(6) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.086

# Attachment 'Compound_2_revised_CCDC_699371_11.cif'

data_CCDC_699371
_database_code_depnum_ccdc_archive 'CCDC 699371'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
Polymeric tetra-mu-acetato-diaqua-tris(4,4-
bipyridyl)trizinc(ii) bis(hexafluorophosphate)monohydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 N6 O10 Zn3, 2(F6 P),O2'
_chemical_formula_sum            'C38 H44 F12 N6 O12 P2 Zn3'
_chemical_formula_weight         1262.84

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.6952(7)
_cell_length_b                   11.4831(7)
_cell_length_c                   11.7638(7)
_cell_angle_alpha                101.558(2)
_cell_angle_beta                 116.757(2)
_cell_angle_gamma                95.574(2)
_cell_volume                     1234.58(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      30.35

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            9242
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         30.35
_reflns_number_total             6707
_reflns_number_gt                4825
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6707
_refine_ls_number_parameters     404
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65431(4) 0.55301(3) 0.87295(4) 0.03275(15) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.5000 0.5000 0.02814(15) Uani 1 2 d S . .
O1 O 0.8255(3) 0.5564(2) 0.8456(3) 0.0405(6) Uani 1 1 d . . .
O2 O 0.7190(3) 0.5340(3) 0.6272(3) 0.0399(6) Uani 1 1 d . . .
O3 O 0.4694(3) 0.5135(2) 0.6712(3) 0.0352(5) Uani 1 1 d . . .
O4 O 0.4279(3) 0.5245(2) 0.8373(3) 0.0382(6) Uani 1 1 d . . .
O5 O 0.7382(3) 0.5847(3) 1.0747(3) 0.0427(6) Uani 1 1 d D . .
H5A H 0.784(6) 0.642(5) 1.148(4) 0.09(2) Uiso 1 1 d D . .
H5B H 0.677(5) 0.548(5) 1.091(5) 0.066(17) Uiso 1 1 d D . .
N1 N 0.6643(4) 0.7451(3) 0.8867(3) 0.0369(7) Uani 1 1 d . . .
C1 C 0.5585(5) 0.7971(4) 0.8903(5) 0.0457(9) Uani 1 1 d . . .
H1 H 0.4867 0.7519 0.8974 0.055 Uiso 1 1 calc R . .
C2 C 0.5525(5) 0.9165(3) 0.8837(5) 0.0456(9) Uani 1 1 d . . .
H2 H 0.4757 0.9482 0.8836 0.055 Uiso 1 1 calc R . .
C3 C 0.6599(4) 0.9882(3) 0.8774(4) 0.0363(8) Uani 1 1 d . . .
C4 C 0.7696(5) 0.9334(4) 0.8746(5) 0.0475(10) Uani 1 1 d . . .
H4 H 0.8437 0.9770 0.8691 0.057 Uiso 1 1 calc R . .
C5 C 0.7679(5) 0.8136(4) 0.8799(5) 0.0480(10) Uani 1 1 d . . .
H5 H 0.8427 0.7792 0.8787 0.058 Uiso 1 1 calc R . .
C6 C 0.5275(5) 1.1550(4) 0.8267(5) 0.0526(11) Uani 1 1 d . . .
H6 H 0.4416 1.1012 0.7977 0.063 Uiso 1 1 calc R . .
C7 C 0.6559(4) 1.1157(3) 0.8718(4) 0.0365(8) Uani 1 1 d . . .
C8 C 0.7796(5) 1.2013(4) 0.9146(5) 0.0537(11) Uani 1 1 d . . .
H8 H 0.8680 1.1792 0.9465 0.064 Uiso 1 1 calc R . .
N3 N 0.5075(4) 0.6932(3) 0.5174(3) 0.0345(6) Uani 1 1 d U . .
C11 C 0.3953(5) 0.7427(4) 0.5069(6) 0.0530(11) Uani 1 1 d U . .
H11 H 0.3178 0.6949 0.5036 0.064 Uiso 1 1 calc R . .
C12 C 0.3891(5) 0.8611(4) 0.5007(6) 0.0514(10) Uani 1 1 d U . .
H12 H 0.3088 0.8907 0.4936 0.062 Uiso 1 1 calc R . .
C13 C 0.5021(4) 0.9364(3) 0.5048(4) 0.0333(7) Uani 1 1 d U . .
C14 C 0.6195(4) 0.8852(4) 0.5189(5) 0.0458(9) Uani 1 1 d U . .
H14 H 0.6988 0.9312 0.5232 0.055 Uiso 1 1 calc R . .
C15 C 0.6186(4) 0.7672(4) 0.5264(5) 0.0444(9) Uani 1 1 d U . .
H15 H 0.6999 0.7368 0.5385 0.053 Uiso 1 1 calc R . .
C9 C 0.7711(5) 1.3203(4) 0.9097(5) 0.0529(11) Uani 1 1 d . . .
H9A H 0.8554 1.3762 0.9389 0.064 Uiso 1 1 calc R . .
N2 N 0.6482(4) 1.3585(3) 0.8654(3) 0.0389(7) Uani 1 1 d . . .
C10 C 0.5294(5) 1.2764(4) 0.8255(5) 0.0513(11) Uani 1 1 d . . .
H10A H 0.4427 1.3015 0.7951 0.062 Uiso 1 1 calc R . .
C16 C 0.8233(4) 0.5342(3) 0.7354(4) 0.0357(7) Uani 1 1 d . . .
C17 C 0.9580(5) 0.5065(7) 0.7350(5) 0.0700(16) Uani 1 1 d . . .
H17A H 1.0199 0.5808 0.7501 0.105 Uiso 1 1 calc R . .
H17B H 0.9336 0.4526 0.6509 0.105 Uiso 1 1 calc R . .
H17C H 1.0062 0.4685 0.8039 0.105 Uiso 1 1 calc R . .
C18 C 0.3803(4) 0.5097(3) 0.7147(4) 0.0335(7) Uani 1 1 d . . .
C19 C 0.2232(4) 0.4900(5) 0.6236(5) 0.0517(11) Uani 1 1 d . . .
H19A H 0.1710 0.4469 0.6564 0.078 Uiso 1 1 calc R . .
H19B H 0.2005 0.4433 0.5368 0.078 Uiso 1 1 calc R . .
H19C H 0.1970 0.5673 0.6192 0.078 Uiso 1 1 calc R . .
P1 P 0.91405(15) 0.13517(15) 0.31417(16) 0.0639(4) Uani 1 1 d U . .
F1A F 1.0268(10) 0.2322(11) 0.3146(15) 0.116(3) Uani 0.50 1 d PU A 1
F2A F 0.7993(12) 0.0444(11) 0.3212(14) 0.115(3) Uani 0.50 1 d PU A 1
F3A F 0.7894(17) 0.1727(15) 0.1991(11) 0.107(4) Uani 0.50 1 d PU A 1
F4A F 1.0404(14) 0.0999(12) 0.4283(10) 0.105(3) Uani 0.50 1 d PU A 1
F5A F 0.9189(14) 0.0359(12) 0.2112(11) 0.131(3) Uani 0.50 1 d PU A 1
F6A F 0.9043(14) 0.2358(12) 0.4241(12) 0.132(3) Uani 0.50 1 d PU A 1
F1B F 0.9881(13) 0.1573(15) 0.2266(14) 0.132(3) Uani 0.50 1 d PU A 2
F2B F 0.8460(15) 0.0925(15) 0.3932(13) 0.136(4) Uani 0.50 1 d PU A 2
F3B F 0.8014(19) 0.2112(14) 0.2547(16) 0.131(5) Uani 0.50 1 d PU A 2
F4B F 1.0244(13) 0.0483(12) 0.3635(14) 0.121(4) Uani 0.50 1 d PU A 2
F5B F 0.8045(12) 0.0179(10) 0.1966(11) 0.128(3) Uani 0.50 1 d PU A 2
F6B F 1.0138(16) 0.2430(12) 0.4235(15) 0.165(5) Uani 0.50 1 d PU A 2
O1WA O 0.0766(15) 0.2094(14) 0.7187(19) 0.118(6) Uani 0.50 1 d P B 1
O1WB O 0.1534(13) 0.2104(13) 0.7201(16) 0.092(4) Uani 0.50 1 d P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.995(3) . ?
Zn1 O5 2.060(3) . ?
Zn1 N1 2.168(3) . ?
Zn1 N2 2.211(3) 1_545 ?
Zn1 O3 2.218(3) . ?
Zn1 O4 2.241(3) . ?
Zn1 C18 2.595(4) . ?
Zn2 O2 2.076(3) 2_666 ?
Zn2 O2 2.076(3) . ?
Zn2 O3 2.160(2) 2_666 ?
Zn2 O3 2.160(2) . ?
Zn2 N3 2.177(3) . ?
Zn2 N3 2.177(3) 2_666 ?
O1 C16 1.259(5) . ?
O2 C16 1.260(5) . ?
O3 C18 1.269(4) . ?
O4 C18 1.262(4) . ?
O5 H5A 0.87(2) . ?
O5 H5B 0.86(2) . ?
N1 C5 1.336(5) . ?
N1 C1 1.343(5) . ?
C1 C2 1.394(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 C7 1.483(5) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.390(6) . ?
C6 C10 1.395(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(6) . ?
C8 C9 1.389(6) . ?
C8 H8 0.9300 . ?
N3 C15 1.341(5) . ?
N3 C11 1.344(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(5) . ?
C13 C13 1.491(6) 2_676 ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C9 N2 1.334(5) . ?
C9 H9A 0.9300 . ?
N2 C10 1.333(5) . ?
N2 Zn1 2.211(3) 1_565 ?
C10 H10A 0.9300 . ?
C16 C17 1.506(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.494(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P1 F6B 1.482(11) . ?
P1 F5A 1.512(10) . ?
P1 F2B 1.536(12) . ?
P1 F3B 1.547(15) . ?
P1 F1A 1.558(9) . ?
P1 F2A 1.574(10) . ?
P1 F4A 1.576(11) . ?
P1 F3A 1.587(14) . ?
P1 F1B 1.598(10) . ?
P1 F6A 1.601(10) . ?
P1 F4B 1.602(13) . ?
P1 F5B 1.608(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 104.03(12) . . ?
O1 Zn1 N1 91.85(12) . . ?
O5 Zn1 N1 92.00(12) . . ?
O1 Zn1 N2 88.18(12) . 1_545 ?
O5 Zn1 N2 86.35(12) . 1_545 ?
N1 Zn1 N2 178.31(13) . 1_545 ?
O1 Zn1 O3 104.78(10) . . ?
O5 Zn1 O3 151.17(11) . . ?
N1 Zn1 O3 88.14(11) . . ?
N2 Zn1 O3 93.49(11) 1_545 . ?
O1 Zn1 O4 162.64(11) . . ?
O5 Zn1 O4 92.85(11) . . ?
N1 Zn1 O4 91.61(11) . . ?
N2 Zn1 O4 88.86(11) 1_545 . ?
O3 Zn1 O4 58.34(9) . . ?
O1 Zn1 C18 133.96(11) . . ?
O5 Zn1 C18 121.93(12) . . ?
N1 Zn1 C18 89.37(12) . . ?
N2 Zn1 C18 91.83(12) 1_545 . ?
O3 Zn1 C18 29.25(10) . . ?
O4 Zn1 C18 29.10(10) . . ?
O2 Zn2 O2 180.0 2_666 . ?
O2 Zn2 O3 87.75(10) 2_666 2_666 ?
O2 Zn2 O3 92.25(10) . 2_666 ?
O2 Zn2 O3 92.25(10) 2_666 . ?
O2 Zn2 O3 87.75(10) . . ?
O3 Zn2 O3 180.000(1) 2_666 . ?
O2 Zn2 N3 88.75(12) 2_666 . ?
O2 Zn2 N3 91.25(12) . . ?
O3 Zn2 N3 88.25(11) 2_666 . ?
O3 Zn2 N3 91.75(11) . . ?
O2 Zn2 N3 91.25(12) 2_666 2_666 ?
O2 Zn2 N3 88.75(12) . 2_666 ?
O3 Zn2 N3 91.75(11) 2_666 2_666 ?
O3 Zn2 N3 88.25(11) . 2_666 ?
N3 Zn2 N3 180.0 . 2_666 ?
C16 O1 Zn1 125.8(3) . . ?
C16 O2 Zn2 150.8(2) . . ?
C18 O3 Zn2 146.6(3) . . ?
C18 O3 Zn1 92.1(2) . . ?
Zn2 O3 Zn1 121.27(11) . . ?
C18 O4 Zn1 91.2(2) . . ?
Zn1 O5 H5A 142(5) . . ?
Zn1 O5 H5B 109(4) . . ?
H5A O5 H5B 98(5) . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Zn1 121.8(3) . . ?
C1 N1 Zn1 120.6(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 116.4(3) . . ?
C2 C3 C7 121.3(4) . . ?
C4 C3 C7 122.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C10 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C10 C6 H6 120.5 . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 C3 121.7(4) . . ?
C6 C7 C3 121.0(4) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C15 N3 C11 116.0(3) . . ?
C15 N3 Zn2 121.9(2) . . ?
C11 N3 Zn2 121.8(3) . . ?
N3 C11 C12 123.4(4) . . ?
N3 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 115.6(3) . . ?
C12 C13 C13 122.1(4) . 2_676 ?
C14 C13 C13 122.2(4) . 2_676 ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 C14 123.9(4) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N2 C9 C8 123.4(4) . . ?
N2 C9 H9A 118.3 . . ?
C8 C9 H9A 118.3 . . ?
C10 N2 C9 116.8(3) . . ?
C10 N2 Zn1 124.2(3) . 1_565 ?
C9 N2 Zn1 118.9(3) . 1_565 ?
N2 C10 C6 123.8(4) . . ?
N2 C10 H10A 118.1 . . ?
C6 C10 H10A 118.1 . . ?
O1 C16 O2 125.5(3) . . ?
O1 C16 C17 116.5(4) . . ?
O2 C16 C17 118.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 O3 118.3(3) . . ?
O4 C18 C19 120.6(3) . . ?
O3 C18 C19 121.0(3) . . ?
O4 C18 Zn1 59.71(19) . . ?
O3 C18 Zn1 58.66(19) . . ?
C19 C18 Zn1 177.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F6B P1 F5A 137.7(9) . . ?
F6B P1 F2B 94.5(10) . . ?
F5A P1 F2B 115.8(8) . . ?
F6B P1 F3B 91.7(8) . . ?
F5A P1 F3B 113.6(8) . . ?
F2B P1 F3B 93.7(10) . . ?
F6B P1 F1A 51.9(7) . . ?
F5A P1 F1A 93.8(7) . . ?
F2B P1 F1A 146.4(8) . . ?
F3B P1 F1A 88.1(9) . . ?
F6B P1 F2A 124.5(10) . . ?
F5A P1 F2A 90.3(7) . . ?
F2B P1 F2A 30.0(5) . . ?
F3B P1 F2A 90.2(9) . . ?
F1A P1 F2A 175.9(8) . . ?
F6B P1 F4A 67.6(8) . . ?
F5A P1 F4A 90.7(7) . . ?
F2B P1 F4A 76.1(8) . . ?
F3B P1 F4A 155.6(7) . . ?
F1A P1 F4A 88.7(7) . . ?
F2A P1 F4A 91.3(7) . . ?
F6B P1 F3A 111.6(9) . . ?
F5A P1 F3A 89.3(7) . . ?
F2B P1 F3A 105.0(8) . . ?
F3B P1 F3A 24.3(7) . . ?
F1A P1 F3A 90.0(7) . . ?
F2A P1 F3A 89.9(8) . . ?
F4A P1 F3A 178.7(8) . . ?
F6B P1 F1B 91.5(9) . . ?
F5A P1 F1B 55.5(7) . . ?
F2B P1 F1B 170.7(8) . . ?
F3B P1 F1B 93.3(9) . . ?
F1A P1 F1B 40.1(6) . . ?
F2A P1 F1B 143.8(8) . . ?
F4A P1 F1B 99.7(7) . . ?
F3A P1 F1B 79.3(7) . . ?
F6B P1 F6A 44.4(7) . . ?
F5A P1 F6A 177.4(7) . . ?
F2B P1 F6A 61.6(7) . . ?
F3B P1 F6A 66.7(7) . . ?
F1A P1 F6A 88.8(7) . . ?
F2A P1 F6A 87.1(7) . . ?
F4A P1 F6A 89.0(6) . . ?
F3A P1 F6A 91.0(7) . . ?
F1B P1 F6A 127.1(8) . . ?
F6B P1 F4B 92.8(8) . . ?
F5A P1 F4B 61.6(7) . . ?
F2B P1 F4B 87.8(9) . . ?
F3B P1 F4B 175.1(7) . . ?
F1A P1 F4B 93.3(7) . . ?
F2A P1 F4B 88.8(7) . . ?
F4A P1 F4B 29.2(5) . . ?
F3A P1 F4B 150.9(7) . . ?
F1B P1 F4B 84.7(8) . . ?
F6A P1 F4B 118.0(7) . . ?
F6B P1 F5B 179.2(10) . . ?
F5A P1 F5B 43.0(5) . . ?
F2B P1 F5B 84.7(7) . . ?
F3B P1 F5B 88.2(7) . . ?
F1A P1 F5B 128.9(8) . . ?
F2A P1 F5B 54.7(6) . . ?
F4A P1 F5B 112.4(7) . . ?
F3A P1 F5B 68.4(7) . . ?
F1B P1 F5B 89.4(8) . . ?
F6A P1 F5B 134.9(7) . . ?
F4B P1 F5B 87.3(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B O4 0.86(2) 1.90(2) 2.746(4) 169(5) 2_667
O5 H5A O1WA 0.87(2) 1.98(3) 2.807(15) 160(7) 2_667
O5 H5A O1WB 0.87(2) 1.88(3) 2.717(15) 164(6) 2_667

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.35
_diffrn_measured_fraction_theta_full 0.902
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.138

# Attachment 'Compound_3_revised_CCDC_6993721.CIF'

data_CCDC_699372
_database_code_depnum_ccdc_archive 'CCDC 699372'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
Polymeric tetra-mu-propionato-tetrakis(4,4-
bipyridyl)trizinc(ii) bis(perchlorate)bis(4,4-bipyridyl)tetrahydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         
'C52 H52 N8 O8 Zn3, 2(C10 H8 N2), 2(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C72 H76 Cl2 N12 O20 Zn3'
_chemical_formula_weight         1696.46

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   18.506(4)
_cell_length_b                   18.838(4)
_cell_length_c                   25.568(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.90(3)
_cell_angle_gamma                90.00
_cell_volume                     7727(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   'SADABS 2000 Siemens Madison WI USA'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            34960
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.48
_reflns_number_total             15462
_reflns_number_gt                10977
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

All non-hydrogen atoms were refined anisotropically. Hydrogens were place
geometrically on the carbons atoms. They were refined using a riding model.
The hydrogens on the coordinated water were found in the difference map and
their distance restrain, their displacement parameter were riden on the oxygen
atom. Displacement and geometrical parameter restrains were applied to the
disordered CLO4's even with these restrains the ratio of the Max:Min
dispacements is still around 5:1. A split site model was considered but more
restrains would have be requested and no new chemical information gain, so it
was decided to leave them as they are. The terminal carbon atoms in the acid
groups have a high ratio of the Max:Min around 6:1. A split site model was
considered but more restrains would have be requested and no new chemical
information gain, so it was decided to leave them as they are.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0511P)²+7.3902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15462
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25019(2) 0.51906(2) 0.249809(15) 0.02718(10) Uani 1 1 d . . .
Zn2 Zn 0.26135(2) 0.71940(2) 0.252056(15) 0.03038(11) Uani 1 1 d . . .
Zn3 Zn -0.23604(2) 0.68136(2) -0.248070(15) 0.02955(11) Uani 1 1 d . . .
N1 N 0.34439(17) 0.51683(15) 0.34488(11) 0.0331(6) Uani 1 1 d . . .
C1 C 0.3246(2) 0.5065(2) 0.38775(15) 0.0440(9) Uani 1 1 d . . .
H1C H 0.2684 0.5034 0.3763 0.053 Uiso 1 1 calc R . .
C2 C 0.3829(2) 0.5001(2) 0.44844(15) 0.0455(10) Uani 1 1 d . . .
H2B H 0.3654 0.4930 0.4764 0.055 Uiso 1 1 calc R . .
C3 C 0.46733(19) 0.50405(18) 0.46754(13) 0.0305(7) Uani 1 1 d . . .
C4 C 0.4874(2) 0.5159(2) 0.42287(15) 0.0439(9) Uani 1 1 d . . .
H4A H 0.5430 0.5197 0.4330 0.053 Uiso 1 1 calc R . .
C5 C 0.4251(2) 0.5222(2) 0.36325(14) 0.0423(9) Uani 1 1 d . . .
H5A H 0.4407 0.5308 0.3344 0.051 Uiso 1 1 calc R . .
N2 N 0.15508(17) 0.51415(15) 0.15543(11) 0.0327(6) Uani 1 1 d . . .
C6 C 0.0752(2) 0.5059(2) 0.13768(14) 0.0397(9) Uani 1 1 d . . .
H6A H 0.0598 0.5045 0.1671 0.048 Uiso 1 1 calc R . .
C7 C 0.0133(2) 0.4991(2) 0.07815(15) 0.0405(9) Uani 1 1 d . . .
H7A H -0.0417 0.4924 0.0688 0.049 Uiso 1 1 calc R . .
C8 C 0.0325(2) 0.50231(19) 0.03246(13) 0.0317(7) Uani 1 1 d . . .
C9 C 0.1157(2) 0.5117(3) 0.05076(15) 0.0585(13) Uani 1 1 d . . .
H9A H 0.1326 0.5148 0.0221 0.070 Uiso 1 1 calc R . .
C10 C 0.1742(2) 0.5166(3) 0.11150(15) 0.0540(12) Uani 1 1 d . . .
H10A H 0.2299 0.5219 0.1223 0.065 Uiso 1 1 calc R . .
N3 N 0.36166(18) 0.71544(16) 0.34694(11) 0.0381(7) Uani 1 1 d . . .
C11 C 0.3437(3) 0.7071(3) 0.39064(16) 0.0572(12) Uani 1 1 d . . .
H11A H 0.2878 0.7048 0.3801 0.069 Uiso 1 1 calc R . .
C12 C 0.4028(2) 0.7016(3) 0.45077(16) 0.0590(13) Uani 1 1 d . . .
H12A H 0.3864 0.6953 0.4794 0.071 Uiso 1 1 calc R . .
C13 C 0.4861(2) 0.70538(19) 0.46846(13) 0.0365(8) Uani 1 1 d . . .
C14 C 0.5053(2) 0.7158(2) 0.42362(15) 0.0531(11) Uani 1 1 d . . .
H14A H 0.5607 0.7199 0.4332 0.064 Uiso 1 1 calc R . .
C15 C 0.4418(2) 0.7201(2) 0.36392(15) 0.0507(11) Uani 1 1 d . . .
H15A H 0.4564 0.7266 0.3343 0.061 Uiso 1 1 calc R . .
C16 C 0.5511(2) 0.69926(19) 0.53278(14) 0.0362(8) Uani 1 1 d . . .
C17 C 0.5308(2) 0.6751(2) 0.57525(15) 0.0531(11) Uani 1 1 d . . .
H17A H 0.4761 0.6629 0.5634 0.064 Uiso 1 1 calc R . .
C18 C 0.5917(2) 0.6695(2) 0.63455(15) 0.0517(11) Uani 1 1 d . . .
H18A H 0.5765 0.6529 0.6619 0.062 Uiso 1 1 calc R . .
N4 N 0.67112(17) 0.68628(15) 0.65534(11) 0.0358(7) Uani 1 1 d . . .
C19 C 0.6910(2) 0.7086(2) 0.61455(15) 0.0520(11) Uani 1 1 d . . .
H19A H 0.7464 0.7196 0.6275 0.062 Uiso 1 1 calc R . .
C20 C 0.6332(2) 0.7160(2) 0.55394(15) 0.0527(11) Uani 1 1 d . . .
H20A H 0.6500 0.7324 0.5274 0.063 Uiso 1 1 calc R . .
N5 N 0.16316(17) 0.72075(15) 0.15668(11) 0.0342(7) Uani 1 1 d . . .
C21 C 0.0902(2) 0.6898(2) 0.13860(14) 0.0389(8) Uani 1 1 d . . .
H21A H 0.0794 0.6719 0.1679 0.047 Uiso 1 1 calc R . .
C22 C 0.0294(2) 0.68252(19) 0.07920(14) 0.0372(8) Uani 1 1 d . . .
H22A H -0.0209 0.6605 0.0690 0.045 Uiso 1 1 calc R . .
C23 C 0.0443(2) 0.70862(18) 0.03451(13) 0.0331(8) Uani 1 1 d . . .
C24 C 0.1195(2) 0.7422(2) 0.05290(14) 0.0415(9) Uani 1 1 d . . .
H24A H 0.1313 0.7614 0.0245 0.050 Uiso 1 1 calc R . .
C25 C 0.1769(2) 0.7471(2) 0.11346(15) 0.0425(9) Uani 1 1 d . . .
H25A H 0.2275 0.7695 0.1250 0.051 Uiso 1 1 calc R . .
C26 C -0.0194(2) 0.70036(19) -0.03000(13) 0.0335(8) Uani 1 1 d . . .
C27 C -0.1037(2) 0.6997(2) -0.04924(15) 0.0482(10) Uani 1 1 d . . .
H27A H -0.1218 0.7052 -0.0215 0.058 Uiso 1 1 calc R . .
C28 C -0.1609(2) 0.6910(2) -0.10954(15) 0.0478(10) Uani 1 1 d . . .
H28A H -0.2172 0.6903 -0.1214 0.057 Uiso 1 1 calc R . .
N6 N -0.13903(17) 0.68360(15) -0.15197(11) 0.0343(7) Uani 1 1 d . . .
C29 C -0.0578(2) 0.6839(2) -0.13314(14) 0.0403(9) Uani 1 1 d . . .
H29A H -0.0413 0.6782 -0.1618 0.048 Uiso 1 1 calc R . .
C30 C 0.0034(2) 0.6921(2) -0.07369(14) 0.0394(9) Uani 1 1 d . . .
H30A H 0.0594 0.6921 -0.0630 0.047 Uiso 1 1 calc R . .
N7 N 0.7917(4) 0.1312(4) 0.5186(3) 0.1134(19) Uani 1 1 d . . .
C31 C 0.7213(5) 0.1655(4) 0.4818(4) 0.112(2) Uani 1 1 d . . .
H31A H 0.7217 0.1974 0.4542 0.135 Uiso 1 1 calc R . .
C32 C 0.6481(4) 0.1561(3) 0.4827(3) 0.0895(17) Uani 1 1 d . . .
H32A H 0.6008 0.1817 0.4563 0.107 Uiso 1 1 calc R . .
C33 C 0.6449(3) 0.1089(3) 0.5225(2) 0.0633(12) Uani 1 1 d . . .
C34 C 0.7173(3) 0.0728(3) 0.5595(3) 0.0789(15) Uani 1 1 d . . .
H34A H 0.7184 0.0393 0.5866 0.095 Uiso 1 1 calc R . .
C35 C 0.7880(4) 0.0862(4) 0.5565(3) 0.100(2) Uani 1 1 d . . .
H35A H 0.8364 0.0618 0.5830 0.120 Uiso 1 1 calc R . .
C36 C 0.5688(3) 0.0992(2) 0.5265(2) 0.0604(12) Uani 1 1 d . . .
C37 C 0.4902(3) 0.1063(3) 0.4781(3) 0.0807(15) Uani 1 1 d . . .
H37A H 0.4829 0.1176 0.4403 0.097 Uiso 1 1 calc R . .
C38 C 0.4215(4) 0.0967(3) 0.4855(4) 0.099(2) Uani 1 1 d . . .
H38A H 0.3688 0.1015 0.4517 0.119 Uiso 1 1 calc R . .
N8 N 0.4261(4) 0.0812(3) 0.5369(3) 0.1011(18) Uani 1 1 d . . .
C39 C 0.5011(5) 0.0740(4) 0.5827(3) 0.105(2) Uani 1 1 d . . .
H39A H 0.5059 0.0625 0.6197 0.126 Uiso 1 1 calc R . .
C40 C 0.5728(4) 0.0819(3) 0.5809(3) 0.0858(17) Uani 1 1 d . . .
H40A H 0.6241 0.0758 0.6157 0.103 Uiso 1 1 calc R . .
N9 N -0.1721(3) -0.1610(3) 0.0515(2) 0.0855(13) Uani 1 1 d . . .
C41 C -0.1905(4) -0.0944(4) 0.0305(3) 0.0846(17) Uani 1 1 d . . .
H41A H -0.2464 -0.0819 0.0077 0.102 Uiso 1 1 calc R . .
C42 C -0.1316(3) -0.0435(3) 0.0405(2) 0.0699(13) Uani 1 1 d . . .
H42A H -0.1481 0.0024 0.0260 0.084 Uiso 1 1 calc R . .
C43 C -0.0476(3) -0.0608(3) 0.07239(19) 0.0595(12) Uani 1 1 d . . .
C44 C -0.0280(3) -0.1294(3) 0.0949(2) 0.0694(13) Uani 1 1 d . . .
H44A H 0.0274 -0.1436 0.1172 0.083 Uiso 1 1 calc R . .
C45 C -0.0912(4) -0.1761(3) 0.0840(3) 0.0848(16) Uani 1 1 d . . .
H45A H -0.0764 -0.2214 0.1005 0.102 Uiso 1 1 calc R . .
C46 C 0.0171(3) -0.0086(3) 0.08114(18) 0.0580(12) Uani 1 1 d . . .
C47 C 0.0051(4) 0.0642(3) 0.0821(2) 0.0735(14) Uani 1 1 d . . .
H47A H -0.0448 0.0816 0.0775 0.088 Uiso 1 1 calc R . .
C48 C 0.0672(4) 0.1102(3) 0.0898(2) 0.0812(16) Uani 1 1 d . . .
H48A H 0.0569 0.1585 0.0901 0.097 Uiso 1 1 calc R . .
N10 N 0.1405(3) 0.0916(3) 0.09692(18) 0.0755(12) Uani 1 1 d . . .
C49 C 0.1520(3) 0.0219(3) 0.0967(2) 0.0704(14) Uani 1 1 d . . .
H49A H 0.2027 0.0062 0.1017 0.084 Uiso 1 1 calc R . .
C50 C 0.0940(3) -0.0284(3) 0.08946(19) 0.0621(12) Uani 1 1 d . . .
H50A H 0.1066 -0.0763 0.0902 0.075 Uiso 1 1 calc R . .
O1 O 0.17729(15) 0.69836(13) 0.27753(10) 0.0363(5) Uani 1 1 d . . .
O2 O 0.17229(15) 0.58032(12) 0.27109(10) 0.0371(6) Uani 1 1 d . . .
C51 C 0.1535(2) 0.63794(19) 0.28492(13) 0.0314(7) Uani 1 1 d . . .
C52 C 0.0980(3) 0.6358(2) 0.3124(2) 0.0592(12) Uani 1 1 d . . .
H52A H 0.0458 0.6136 0.2835 0.071 Uiso 1 1 calc R . .
H52B H 0.1241 0.6052 0.3475 0.071 Uiso 1 1 calc R . .
C53 C 0.0785(4) 0.7037(3) 0.3309(3) 0.110(2) Uani 1 1 d . . .
H53A H 0.0427 0.6954 0.3475 0.165 Uiso 1 1 calc R . .
H53B H 0.0508 0.7344 0.2965 0.165 Uiso 1 1 calc R . .
H53C H 0.1292 0.7257 0.3608 0.165 Uiso 1 1 calc R . .
O3 O 0.35283(14) 0.71199(13) 0.22302(10) 0.0378(6) Uani 1 1 d . . .
O4 O 0.30059(14) 0.61430(12) 0.23578(10) 0.0351(5) Uani 1 1 d . . .
C54 C 0.3488(2) 0.64614(19) 0.22081(14) 0.0340(8) Uani 1 1 d . . .
C55 C 0.3984(3) 0.6045(2) 0.1999(2) 0.0597(12) Uani 1 1 d . . .
H55A H 0.4286 0.5677 0.2293 0.072 Uiso 1 1 calc R . .
H55B H 0.3600 0.5812 0.1623 0.072 Uiso 1 1 calc R . .
C56 C 0.4587(4) 0.6461(3) 0.1903(3) 0.0881(17) Uani 1 1 d . . .
H56A H 0.4875 0.6150 0.1770 0.132 Uiso 1 1 calc R . .
H56B H 0.4982 0.6684 0.2274 0.132 Uiso 1 1 calc R . .
H56C H 0.4295 0.6817 0.1602 0.132 Uiso 1 1 calc R . .
O5 O -0.32364(14) 0.65791(13) -0.22706(10) 0.0357(5) Uani 1 1 d . . .
O6 O -0.32992(15) 0.54005(13) -0.23128(11) 0.0394(6) Uani 1 1 d . . .
C57 C -0.3528(2) 0.59909(19) -0.22302(13) 0.0305(7) Uani 1 1 d . . .
C58 C -0.4201(3) 0.6001(2) -0.2071(2) 0.0628(13) Uani 1 1 d . . .
H58A H -0.4651 0.5701 -0.2357 0.075 Uiso 1 1 calc R . .
H58B H -0.3983 0.5783 -0.1677 0.075 Uiso 1 1 calc R . .
C59 C -0.4561(4) 0.6691(3) -0.2055(3) 0.106(2) Uani 1 1 d . . .
H59A H -0.4983 0.6622 -0.1946 0.159 Uiso 1 1 calc R . .
H59B H -0.4803 0.6910 -0.2445 0.159 Uiso 1 1 calc R . .
H59C H -0.4131 0.6992 -0.1762 0.159 Uiso 1 1 calc R . .
O7 O -0.19690(14) 0.57587(12) -0.26334(9) 0.0328(5) Uani 1 1 d . . .
O8 O -0.13801(14) 0.67252(13) -0.27069(10) 0.0365(6) Uani 1 1 d . . .
C60 C -0.1440(2) 0.60632(19) -0.27370(13) 0.0308(7) Uani 1 1 d . . .
C61 C -0.0893(3) 0.5641(2) -0.28979(19) 0.0484(10) Uani 1 1 d . . .
H61A H -0.1136 0.5645 -0.3333 0.058 Uiso 1 1 calc R . .
H61B H -0.0883 0.5153 -0.2775 0.058 Uiso 1 1 calc R . .
C62 C -0.0016(3) 0.5909(3) -0.2615(2) 0.0857(17) Uani 1 1 d . . .
H62A H 0.0296 0.5615 -0.2738 0.128 Uiso 1 1 calc R . .
H62B H 0.0235 0.5894 -0.2184 0.128 Uiso 1 1 calc R . .
H62C H -0.0018 0.6389 -0.2742 0.128 Uiso 1 1 calc R . .
N11 N 0.26067(18) 0.83192(16) 0.25471(12) 0.0364(7) Uani 1 1 d . . .
C71 C 0.3036(2) 0.8702(2) 0.23566(16) 0.0418(9) Uani 1 1 d . . .
H71A H 0.3357 0.8466 0.2224 0.050 Uiso 1 1 calc R . .
C72 C 0.3025(2) 0.9436(2) 0.23477(17) 0.0438(9) Uani 1 1 d . . .
H72A H 0.3330 0.9684 0.2209 0.053 Uiso 1 1 calc R . .
C73 C 0.2557(2) 0.97992(18) 0.25458(15) 0.0359(8) Uani 1 1 d . . .
C74 C 0.2121(2) 0.9396(2) 0.27484(16) 0.0421(9) Uani 1 1 d . . .
H74A H 0.1803 0.9617 0.2890 0.050 Uiso 1 1 calc R . .
C75 C 0.2157(2) 0.8668(2) 0.27394(17) 0.0421(9) Uani 1 1 d . . .
H75A H 0.1855 0.8407 0.2874 0.051 Uiso 1 1 calc R . .
C76 C 0.2506(2) 1.05909(19) 0.25283(15) 0.0363(8) Uani 1 1 d . . .
C77 C 0.3125(3) 1.1000(2) 0.2532(2) 0.0502(10) Uani 1 1 d . . .
H77A H 0.3592 1.0786 0.2553 0.060 Uiso 1 1 calc R . .
C78 C 0.3051(3) 1.1728(2) 0.25033(19) 0.0485(10) Uani 1 1 d . . .
H78A H 0.3474 1.1994 0.2502 0.058 Uiso 1 1 calc R . .
N12 N 0.24084(18) 1.20685(15) 0.24778(12) 0.0345(7) Uani 1 1 d . . .
C79 C 0.1808(2) 1.1673(2) 0.24763(17) 0.0452(9) Uani 1 1 d . . .
H79A H 0.1352 1.1902 0.2461 0.054 Uiso 1 1 calc R . .
C80 C 0.1830(3) 1.0945(2) 0.24962(18) 0.0456(9) Uani 1 1 d . . .
H80A H 0.1394 1.0692 0.2488 0.055 Uiso 1 1 calc R . .
Cl1 Cl 0.70511(11) 0.38385(8) 0.44627(9) 0.0929(5) Uani 1 1 d DU . .
O13 O 0.6477(8) 0.3328(7) 0.4115(6) 0.165(5) Uani 0.50 1 d PDU A 1
O14 O 0.7663(7) 0.3863(5) 0.4312(6) 0.107(3) Uani 0.50 1 d PDU A 1
O15 O 0.6716(9) 0.4521(5) 0.4371(5) 0.136(4) Uani 0.50 1 d PDU A 1
O16 O 0.7371(9) 0.3691(7) 0.5084(3) 0.173(4) Uani 0.50 1 d PDU A 1
O13B O 0.6662(8) 0.3243(6) 0.4503(6) 0.163(5) Uani 0.50 1 d PDU A 2
O14B O 0.6821(11) 0.3906(8) 0.3847(4) 0.198(5) Uani 0.50 1 d PDU A 2
O15B O 0.6826(9) 0.4452(6) 0.4630(6) 0.143(5) Uani 0.50 1 d PDU A 2
O16B O 0.7919(4) 0.3755(7) 0.4786(7) 0.156(5) Uani 0.50 1 d PDU A 2
Cl2 Cl 0.13617(8) 0.10674(8) 0.37453(6) 0.0694(3) Uani 1 1 d DU . .
O9 O 0.0704(6) 0.1510(6) 0.3364(6) 0.122(5) Uani 0.50 1 d PDU B 1
O10 O 0.2115(5) 0.1343(7) 0.3848(7) 0.129(5) Uani 0.50 1 d PDU B 1
O11 O 0.1225(8) 0.0399(5) 0.3462(6) 0.121(4) Uani 0.50 1 d PDU B 1
O12 O 0.1372(12) 0.0960(11) 0.4299(5) 0.100(5) Uani 0.50 1 d PDU B 1
O9B O 0.1059(8) 0.1725(5) 0.3471(7) 0.124(4) Uani 0.50 1 d PDU B 2
O10B O 0.2155(4) 0.0926(6) 0.3843(5) 0.094(3) Uani 0.50 1 d PDU B 2
O11B O 0.0828(6) 0.0546(6) 0.3328(6) 0.114(4) Uani 0.50 1 d PDU B 2
O12B O 0.1334(12) 0.1012(11) 0.4286(5) 0.099(5) Uani 0.50 1 d PDU B 2
O1W O 0.3028(3) 0.1539(3) 0.1250(2) 0.1074(14) Uani 1 1 d D . .
H1WB H 0.301(4) 0.184(3) 0.100(3) 0.161 Uiso 1 1 d D . .
H1WA H 0.2545(18) 0.144(4) 0.118(3) 0.161 Uiso 1 1 d D . .
O2W O 0.4102(3) 0.0373(3) 0.1711(2) 0.1198(16) Uani 1 1 d D . .
H2WA H 0.393(6) 0.074(2) 0.150(3) 0.180 Uiso 1 1 d D . .
H2WB H 0.389(5) 0.001(2) 0.149(3) 0.180 Uiso 1 1 d D . .
O3W O 0.2807(3) 0.4051(3) 0.0461(2) 0.1138(15) Uani 1 1 d D . .
H3WB H 0.322(3) 0.422(4) 0.045(3) 0.171 Uiso 1 1 d D . .
H3WA H 0.238(2) 0.407(5) 0.0119(16) 0.171 Uiso 1 1 d D . .
O4W O 0.2903(3) 0.2559(2) 0.04160(18) 0.0915(12) Uani 1 1 d D . .
H4WB H 0.252(3) 0.240(3) 0.0084(15) 0.137 Uiso 1 1 d D . .
H4WA H 0.292(4) 0.3004(6) 0.041(3) 0.137 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.174(3) . ?
Zn1 N2 2.167(3) . ?
Zn1 O2 2.119(2) . ?
Zn1 O4 2.133(2) . ?
Zn1 O6 2.083(2) 3_565 ?
Zn1 O7 2.152(2) 3_565 ?
Zn2 N3 2.202(3) . ?
Zn2 N5 2.198(3) . ?
Zn2 O1 2.003(2) . ?
Zn2 O3 2.166(2) . ?
Zn2 O4 2.218(2) . ?
Zn2 C54 2.540(4) . ?
Zn2 N11 2.121(3) . ?
Zn3 N4 2.198(3) 1_454 ?
Zn3 N6 2.206(3) . ?
Zn3 O5 1.995(2) . ?
Zn3 O7 2.215(2) . ?
Zn3 O8 2.168(2) . ?
Zn3 C60 2.538(3) . ?
Zn3 N12 2.108(3) 3_575 ?
N1 C1 1.332(4) . ?
N1 C5 1.328(5) . ?
C1 H1C 0.9300 . ?
C1 C2 1.385(4) . ?
C2 H2B 0.9300 . ?
C2 C3 1.387(5) . ?
C3 C3 1.497(6) 3_666 ?
C3 C4 1.384(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.384(4) . ?
C5 H5A 0.9300 . ?
N2 C6 1.321(5) . ?
N2 C10 1.336(4) . ?
C6 H6A 0.9300 . ?
C6 C7 1.381(4) . ?
C7 H7A 0.9300 . ?
C7 C8 1.382(5) . ?
C8 C8 1.490(6) 3_565 ?
C8 C9 1.379(5) . ?
C9 H9A 0.9300 . ?
C9 C10 1.384(5) . ?
C10 H10A 0.9300 . ?
N3 C11 1.324(5) . ?
N3 C15 1.325(5) . ?
C11 H11A 0.9300 . ?
C11 C12 1.376(5) . ?
C12 H12A 0.9300 . ?
C12 C13 1.374(5) . ?
C13 C14 1.374(5) . ?
C13 C16 1.481(4) . ?
C14 H14A 0.9300 . ?
C14 C15 1.389(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.390(5) . ?
C16 C20 1.370(5) . ?
C17 H17A 0.9300 . ?
C17 C18 1.370(5) . ?
C18 H18A 0.9300 . ?
C18 N4 1.328(5) . ?
N4 Zn3 2.197(3) 1_656 ?
N4 C19 1.335(5) . ?
C19 H19A 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20A 0.9300 . ?
N5 C21 1.325(4) . ?
N5 C25 1.346(4) . ?
C21 H21A 0.9300 . ?
C21 C22 1.374(4) . ?
C22 H22A 0.9300 . ?
C22 C23 1.392(5) . ?
C23 C24 1.381(5) . ?
C23 C26 1.482(4) . ?
C24 H24A 0.9300 . ?
C24 C25 1.376(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.383(5) . ?
C26 C30 1.385(5) . ?
C27 H27A 0.9300 . ?
C27 C28 1.377(5) . ?
C28 H28A 0.9300 . ?
C28 N6 1.341(4) . ?
N6 C29 1.331(4) . ?
C29 H29A 0.9300 . ?
C29 C30 1.379(4) . ?
C30 H30A 0.9300 . ?
N7 C31 1.334(9) . ?
N7 C35 1.315(8) . ?
C31 H31A 0.9300 . ?
C31 C32 1.378(8) . ?
C32 H32A 0.9300 . ?
C32 C33 1.376(7) . ?
C33 C34 1.374(7) . ?
C33 C36 1.472(7) . ?
C34 H34A 0.9300 . ?
C34 C35 1.371(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.368(7) . ?
C36 C40 1.396(7) . ?
C37 H37A 0.9300 . ?
C37 C38 1.389(9) . ?
C38 H38A 0.9300 . ?
C38 N8 1.306(8) . ?
N8 C39 1.302(8) . ?
C39 H39A 0.9300 . ?
C39 C40 1.359(8) . ?
C40 H40A 0.9300 . ?
N9 C41 1.339(7) . ?
N9 C45 1.331(7) . ?
C41 H41A 0.9300 . ?
C41 C42 1.376(8) . ?
C42 H42A 0.9300 . ?
C42 C43 1.388(7) . ?
C43 C44 1.386(7) . ?
C43 C46 1.478(7) . ?
C44 H44A 0.9300 . ?
C44 C45 1.379(7) . ?
C45 H45A 0.9300 . ?
C46 C47 1.392(6) . ?
C46 C50 1.379(6) . ?
C47 H47A 0.9300 . ?
C47 C48 1.372(8) . ?
C48 H48A 0.9300 . ?
C48 N10 1.323(7) . ?
N10 C49 1.331(6) . ?
C49 H49A 0.9300 . ?
C49 C50 1.373(7) . ?
C50 H50A 0.9300 . ?
O1 C51 1.268(4) . ?
O2 C51 1.244(4) . ?
C51 C52 1.506(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.470(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O3 C54 1.242(4) . ?
O4 C54 1.282(4) . ?
C54 C55 1.494(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.480(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
O5 C57 1.259(4) . ?
O6 Zn1 2.083(2) 3_565 ?
O6 C57 1.245(4) . ?
C57 C58 1.492(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.471(6) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
O7 Zn1 2.152(2) 3_565 ?
O7 C60 1.271(4) . ?
O8 C60 1.251(4) . ?
C60 C61 1.496(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.497(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N11 C71 1.333(5) . ?
N11 C75 1.331(5) . ?
C71 H71A 0.9300 . ?
C71 C72 1.382(5) . ?
C72 H72A 0.9300 . ?
C72 C73 1.382(5) . ?
C73 C74 1.384(5) . ?
C73 C76 1.494(5) . ?
C74 H74A 0.9300 . ?
C74 C75 1.374(5) . ?
C75 H75A 0.9300 . ?
C76 C77 1.378(5) . ?
C76 C80 1.383(5) . ?
C77 H77A 0.9300 . ?
C77 C78 1.375(5) . ?
C78 H78A 0.9300 . ?
C78 N12 1.325(5) . ?
N12 Zn3 2.108(3) 3_575 ?
N12 C79 1.337(5) . ?
C79 H79A 0.9300 . ?
C79 C80 1.371(5) . ?
C80 H80A 0.9300 . ?
Cl1 O13 1.380(6) . ?
Cl1 O14 1.368(5) . ?
Cl1 O15 1.395(6) . ?
Cl1 O16 1.418(6) . ?
Cl1 O13B 1.365(6) . ?
Cl1 O14B 1.417(6) . ?
Cl1 O15B 1.369(6) . ?
Cl1 O16B 1.401(6) . ?
Cl2 O9 1.395(6) . ?
Cl2 O10 1.385(6) . ?
Cl2 O11 1.410(6) . ?
Cl2 O12 1.422(6) . ?
Cl2 O9B 1.395(6) . ?
Cl2 O10B 1.387(6) . ?
Cl2 O11B 1.423(6) . ?
Cl2 O12B 1.413(6) . ?
O1W H1WB 0.840(11) . ?
O1W H1WA 0.840(11) . ?
O2W H2WA 0.844(11) . ?
O2W H2WB 0.841(11) . ?
O3W H3WB 0.843(11) . ?
O3W H3WA 0.840(11) . ?
O4W H4WB 0.840(11) . ?
O4W H4WA 0.839(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 176.37(11) . . ?
N1 Zn1 O2 89.56(10) . . ?
N1 Zn1 O4 91.73(10) . . ?
N1 Zn1 O6 88.85(10) . 3_565 ?
N1 Zn1 O7 88.88(10) . 3_565 ?
N2 Zn1 O2 91.73(10) . . ?
N2 Zn1 O4 91.67(10) . . ?
N2 Zn1 O6 89.89(10) . 3_565 ?
N2 Zn1 O7 87.74(10) . 3_565 ?
O2 Zn1 O4 89.74(9) . . ?
O2 Zn1 O6 178.26(10) . 3_565 ?
O2 Zn1 O7 89.22(9) . 3_565 ?
O4 Zn1 O6 89.58(10) . 3_565 ?
O4 Zn1 O7 178.79(9) . 3_565 ?
O6 Zn1 O7 91.47(9) 3_565 3_565 ?
N3 Zn2 N5 178.24(11) . . ?
N3 Zn2 O1 89.99(11) . . ?
N3 Zn2 O3 90.10(10) . . ?
N3 Zn2 O4 90.08(10) . . ?
N3 Zn2 C54 90.50(11) . . ?
N3 Zn2 N11 90.79(11) . . ?
N5 Zn2 O1 90.94(10) . . ?
N5 Zn2 O3 88.60(10) . . ?
N5 Zn2 O4 88.23(10) . . ?
N5 Zn2 C54 87.78(11) . . ?
N5 Zn2 N11 90.52(10) . . ?
O1 Zn2 O3 164.88(10) . . ?
O1 Zn2 O4 105.33(9) . . ?
O1 Zn2 C54 135.62(11) . . ?
O1 Zn2 N11 99.75(11) . . ?
O3 Zn2 O4 59.55(9) . . ?
O3 Zn2 C54 29.26(10) . . ?
O3 Zn2 N11 95.36(10) . . ?
O4 Zn2 C54 30.30(10) . . ?
O4 Zn2 N11 154.90(10) . . ?
C54 Zn2 N11 124.61(12) . . ?
N4 Zn3 N6 175.86(11) 1_454 . ?
N4 Zn3 O5 91.54(10) 1_454 . ?
N4 Zn3 O7 88.91(10) 1_454 . ?
N4 Zn3 O8 89.59(10) 1_454 . ?
N4 Zn3 C60 89.01(10) 1_454 . ?
N4 Zn3 N12 87.19(10) 1_454 3_575 ?
N6 Zn3 O5 91.36(10) . . ?
N6 Zn3 O7 93.29(9) . . ?
N6 Zn3 O8 88.51(10) . . ?
N6 Zn3 C60 91.14(10) . . ?
N6 Zn3 N12 89.39(10) . 3_575 ?
O5 Zn3 O7 103.28(9) . . ?
O5 Zn3 O8 162.80(10) . . ?
O5 Zn3 C60 133.33(11) . . ?
O5 Zn3 N12 100.31(11) . 3_575 ?
O7 Zn3 O8 59.57(9) . . ?
O7 Zn3 C60 30.06(9) . . ?
O7 Zn3 N12 156.18(10) . 3_575 ?
O8 Zn3 C60 29.51(9) . . ?
O8 Zn3 N12 96.89(10) . 3_575 ?
C60 Zn3 N12 126.31(11) . 3_575 ?
Zn1 N1 C1 121.8(2) . . ?
Zn1 N1 C5 121.9(2) . . ?
C1 N1 C5 116.3(3) . . ?
N1 C1 H1C 118.2 . . ?
N1 C1 C2 123.7(3) . . ?
H1C C1 C2 118.2 . . ?
C1 C2 H2B 120.0 . . ?
C1 C2 C3 120.1(3) . . ?
H2B C2 C3 120.0 . . ?
C2 C3 C3 122.0(4) . 3_666 ?
C2 C3 C4 115.9(3) . . ?
C3 C3 C4 122.1(4) 3_666 . ?
C3 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
H4A C4 C5 119.9 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
Zn1 N2 C6 122.4(2) . . ?
Zn1 N2 C10 121.7(2) . . ?
C6 N2 C10 115.8(3) . . ?
N2 C6 H6A 117.9 . . ?
N2 C6 C7 124.1(3) . . ?
H6A C6 C7 117.9 . . ?
C6 C7 H7A 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
H7A C7 C8 119.8 . . ?
C7 C8 C8 122.2(4) . 3_565 ?
C7 C8 C9 115.7(3) . . ?
C8 C8 C9 122.1(4) 3_565 . ?
C8 C9 H9A 119.8 . . ?
C8 C9 C10 120.4(3) . . ?
H9A C9 C10 119.8 . . ?
N2 C10 C9 123.6(4) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
Zn2 N3 C11 120.3(3) . . ?
Zn2 N3 C15 123.4(2) . . ?
C11 N3 C15 116.3(3) . . ?
N3 C11 H11A 118.1 . . ?
N3 C11 C12 123.9(4) . . ?
H11A C11 C12 118.1 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
H12A C12 C13 120.0 . . ?
C12 C13 C14 116.6(3) . . ?
C12 C13 C16 121.3(3) . . ?
C14 C13 C16 122.1(3) . . ?
C13 C14 H14A 120.1 . . ?
C13 C14 C15 119.7(4) . . ?
H14A C14 C15 120.1 . . ?
N3 C15 C14 123.5(4) . . ?
N3 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
C13 C16 C17 120.4(3) . . ?
C13 C16 C20 123.2(3) . . ?
C17 C16 C20 116.4(3) . . ?
C16 C17 H17A 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
H17A C17 C18 120.1 . . ?
C17 C18 H18A 118.0 . . ?
C17 C18 N4 124.1(4) . . ?
H18A C18 N4 118.0 . . ?
Zn3 N4 C18 122.0(2) 1_656 . ?
Zn3 N4 C19 121.7(2) 1_656 . ?
C18 N4 C19 116.3(3) . . ?
N4 C19 H19A 118.4 . . ?
N4 C19 C20 123.1(4) . . ?
H19A C19 C20 118.4 . . ?
C16 C20 C19 120.4(3) . . ?
C16 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
Zn2 N5 C21 121.1(2) . . ?
Zn2 N5 C25 121.7(2) . . ?
C21 N5 C25 116.9(3) . . ?
N5 C21 H21A 118.0 . . ?
N5 C21 C22 124.0(3) . . ?
H21A C21 C22 118.0 . . ?
C21 C22 H22A 120.5 . . ?
C21 C22 C23 119.0(3) . . ?
H22A C22 C23 120.5 . . ?
C22 C23 C24 117.4(3) . . ?
C22 C23 C26 120.3(3) . . ?
C24 C23 C26 122.3(3) . . ?
C23 C24 H24A 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
H24A C24 C25 120.1 . . ?
N5 C25 C24 122.9(3) . . ?
N5 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
C23 C26 C27 121.8(3) . . ?
C23 C26 C30 121.1(3) . . ?
C27 C26 C30 117.1(3) . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
H27A C27 C28 120.0 . . ?
C27 C28 H28A 118.5 . . ?
C27 C28 N6 123.0(3) . . ?
H28A C28 N6 118.5 . . ?
Zn3 N6 C28 119.8(2) . . ?
Zn3 N6 C29 123.3(2) . . ?
C28 N6 C29 116.7(3) . . ?
N6 C29 H29A 118.0 . . ?
N6 C29 C30 123.9(3) . . ?
H29A C29 C30 118.0 . . ?
C26 C30 C29 119.3(3) . . ?
C26 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C31 N7 C35 116.2(6) . . ?
N7 C31 H31A 118.3 . . ?
N7 C31 C32 123.3(7) . . ?
H31A C31 C32 118.3 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 C33 120.0(6) . . ?
H32A C32 C33 120.0 . . ?
C32 C33 C34 116.3(5) . . ?
C32 C33 C36 121.7(5) . . ?
C34 C33 C36 122.0(5) . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 C35 120.1(6) . . ?
H34A C34 C35 120.0 . . ?
N7 C35 C34 124.1(6) . . ?
N7 C35 H35A 117.9 . . ?
C34 C35 H35A 117.9 . . ?
C33 C36 C37 123.2(5) . . ?
C33 C36 C40 121.4(5) . . ?
C37 C36 C40 115.4(5) . . ?
C36 C37 H37A 120.1 . . ?
C36 C37 C38 119.8(6) . . ?
H37A C37 C38 120.1 . . ?
C37 C38 H38A 117.9 . . ?
C37 C38 N8 124.1(6) . . ?
H38A C38 N8 117.9 . . ?
C38 N8 C39 115.8(6) . . ?
N8 C39 H39A 117.4 . . ?
N8 C39 C40 125.3(7) . . ?
H39A C39 C40 117.4 . . ?
C36 C40 C39 119.6(6) . . ?
C36 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C41 N9 C45 115.6(5) . . ?
N9 C41 H41A 118.0 . . ?
N9 C41 C42 124.0(5) . . ?
H41A C41 C42 118.0 . . ?
C41 C42 H42A 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
H42A C42 C43 120.1 . . ?
C42 C43 C44 116.6(5) . . ?
C42 C43 C46 121.3(5) . . ?
C44 C43 C46 122.1(4) . . ?
C43 C44 H44A 120.3 . . ?
C43 C44 C45 119.4(5) . . ?
H44A C44 C45 120.3 . . ?
N9 C45 C44 124.5(6) . . ?
N9 C45 H45A 117.8 . . ?
C44 C45 H45A 117.8 . . ?
C43 C46 C47 122.3(5) . . ?
C43 C46 C50 122.6(4) . . ?
C47 C46 C50 115.1(5) . . ?
C46 C47 H47A 120.2 . . ?
C46 C47 C48 119.7(5) . . ?
H47A C47 C48 120.2 . . ?
C47 C48 H48A 117.3 . . ?
C47 C48 N10 125.5(5) . . ?
H48A C48 N10 117.3 . . ?
C48 N10 C49 114.5(5) . . ?
N10 C49 H49A 117.8 . . ?
N10 C49 C50 124.5(5) . . ?
H49A C49 C50 117.8 . . ?
C46 C50 C49 120.7(5) . . ?
C46 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
Zn2 O1 C51 127.6(2) . . ?
Zn1 O2 C51 150.6(2) . . ?
O1 C51 O2 125.0(3) . . ?
O1 C51 C52 117.5(3) . . ?
O2 C51 C52 117.5(3) . . ?
C51 C52 H52A 107.9 . . ?
C51 C52 H52B 107.9 . . ?
C51 C52 C53 117.4(4) . . ?
H52A C52 H52B 107.2 . . ?
H52A C52 C53 107.9 . . ?
H52B C52 C53 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Zn2 O3 C54 92.3(2) . . ?
Zn1 O4 Zn2 120.50(11) . . ?
Zn1 O4 C54 150.6(2) . . ?
Zn2 O4 C54 88.9(2) . . ?
Zn2 C54 O3 58.44(18) . . ?
Zn2 C54 O4 60.85(18) . . ?
Zn2 C54 C55 177.6(3) . . ?
O3 C54 O4 119.3(3) . . ?
O3 C54 C55 120.4(3) . . ?
O4 C54 C55 120.3(3) . . ?
C54 C55 H55A 108.4 . . ?
C54 C55 H55B 108.4 . . ?
C54 C55 C56 115.5(4) . . ?
H55A C55 H55B 107.5 . . ?
H55A C55 C56 108.4 . . ?
H55B C55 C56 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Zn3 O5 C57 131.0(2) . . ?
Zn1 O6 C57 148.8(2) 3_565 . ?
O5 C57 O6 125.2(3) . . ?
O5 C57 C58 117.5(3) . . ?
O6 C57 C58 117.3(3) . . ?
C57 C58 H58A 107.8 . . ?
C57 C58 H58B 107.8 . . ?
C57 C58 C59 118.0(4) . . ?
H58A C58 H58B 107.1 . . ?
H58A C58 C59 107.8 . . ?
H58B C58 C59 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Zn1 O7 Zn3 120.05(10) 3_565 . ?
Zn1 O7 C60 150.5(2) 3_565 . ?
Zn3 O7 C60 89.2(2) . . ?
Zn3 O8 C60 91.9(2) . . ?
Zn3 C60 O7 60.78(17) . . ?
Zn3 C60 O8 58.62(17) . . ?
Zn3 C60 C61 178.2(3) . . ?
O7 C60 O8 119.4(3) . . ?
O7 C60 C61 120.9(3) . . ?
O8 C60 C61 119.7(3) . . ?
C60 C61 H61A 108.7 . . ?
C60 C61 H61B 108.7 . . ?
C60 C61 C62 114.0(4) . . ?
H61A C61 H61B 107.6 . . ?
H61A C61 C62 108.7 . . ?
H61B C61 C62 108.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Zn2 N11 C71 121.0(2) . . ?
Zn2 N11 C75 121.3(2) . . ?
C71 N11 C75 117.7(3) . . ?
N11 C71 H71A 118.7 . . ?
N11 C71 C72 122.7(3) . . ?
H71A C71 C72 118.7 . . ?
C71 C72 H72A 120.1 . . ?
C71 C72 C73 119.8(3) . . ?
H72A C72 C73 120.1 . . ?
C72 C73 C74 117.0(3) . . ?
C72 C73 C76 121.7(3) . . ?
C74 C73 C76 121.3(3) . . ?
C73 C74 H74A 120.0 . . ?
C73 C74 C75 120.0(3) . . ?
H74A C74 C75 120.0 . . ?
N11 C75 C74 122.9(3) . . ?
N11 C75 H75A 118.5 . . ?
C74 C75 H75A 118.5 . . ?
C73 C76 C77 121.2(3) . . ?
C73 C76 C80 121.7(3) . . ?
C77 C76 C80 117.0(4) . . ?
C76 C77 H77A 120.1 . . ?
C76 C77 C78 119.8(4) . . ?
H77A C77 C78 120.1 . . ?
C77 C78 H78A 118.4 . . ?
C77 C78 N12 123.2(4) . . ?
H78A C78 N12 118.4 . . ?
Zn3 N12 C78 121.5(2) 3_575 . ?
Zn3 N12 C79 121.4(2) 3_575 . ?
C78 N12 C79 117.1(3) . . ?
N12 C79 H79A 118.4 . . ?
N12 C79 C80 123.2(4) . . ?
H79A C79 C80 118.4 . . ?
C76 C80 C79 119.7(4) . . ?
C76 C80 H80A 120.2 . . ?
C79 C80 H80A 120.2 . . ?
O13 Cl1 O14 108.8(7) . . ?
O13 Cl1 O15 113.5(8) . . ?
O13 Cl1 O16 110.0(7) . . ?
O13 Cl1 O13B 37.8(6) . . ?
O13 Cl1 O14B 68.8(7) . . ?
O13 Cl1 O15B 122.3(10) . . ?
O13 Cl1 O16B 126.2(9) . . ?
O14 Cl1 O15 106.5(7) . . ?
O14 Cl1 O16 112.4(7) . . ?
O14 Cl1 O13B 126.3(8) . . ?
O14 Cl1 O14B 61.0(7) . . ?
O14 Cl1 O15B 119.0(9) . . ?
O14 Cl1 O16B 45.8(6) . . ?
O15 Cl1 O16 105.7(6) . . ?
O15 Cl1 O13B 124.2(10) . . ?
O15 Cl1 O14B 82.5(8) . . ?
O15 Cl1 O15B 25.1(8) . . ?
O15 Cl1 O16B 119.0(9) . . ?
O16 Cl1 O13B 72.3(7) . . ?
O16 Cl1 O14B 171.1(8) . . ?
O16 Cl1 O15B 80.6(8) . . ?
O16 Cl1 O16B 66.5(7) . . ?
O13B Cl1 O14B 106.3(7) . . ?
O13B Cl1 O15B 114.6(8) . . ?
O13B Cl1 O16B 110.9(7) . . ?
O14B Cl1 O15B 107.6(7) . . ?
O14B Cl1 O16B 106.7(7) . . ?
O15B Cl1 O16B 110.4(7) . . ?
O9 Cl2 O10 110.7(7) . . ?
O9 Cl2 O11 107.7(7) . . ?
O9 Cl2 O12 110.8(8) . . ?
O9 Cl2 O9B 29.1(8) . . ?
O9 Cl2 O10B 135.9(9) . . ?
O9 Cl2 O11B 81.4(8) . . ?
O9 Cl2 O12B 106.5(13) . . ?
O10 Cl2 O11 109.8(7) . . ?
O10 Cl2 O12 110.6(8) . . ?
O10 Cl2 O9B 82.9(8) . . ?
O10 Cl2 O10B 33.1(7) . . ?
O10 Cl2 O11B 131.1(9) . . ?
O10 Cl2 O12B 111.5(12) . . ?
O11 Cl2 O12 107.1(8) . . ?
O11 Cl2 O9B 127.6(10) . . ?
O11 Cl2 O10B 79.9(7) . . ?
O11 Cl2 O11B 28.3(7) . . ?
O11 Cl2 O12B 110.5(13) . . ?
O12 Cl2 O9B 115.4(14) . . ?
O12 Cl2 O10B 107.8(11) . . ?
O12 Cl2 O11B 108.0(13) . . ?
O12 Cl2 O12B 4.6(16) . . ?
O9B Cl2 O10B 112.6(7) . . ?
O9B Cl2 O11B 106.3(7) . . ?
O9B Cl2 O12B 110.9(8) . . ?
O10B Cl2 O11B 106.2(6) . . ?
O10B Cl2 O12B 111.2(7) . . ?
O11B Cl2 O12B 109.4(8) . . ?
H1WB O1W H1WA 110(2) . . ?
H2WA O2W H2WB 110(2) . . ?
H3WB O3W H3WA 110(2) . . ?
H4WB O4W H4WA 110(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O4W 0.840(11) 1.954(13) 2.794(6) 177(7) .
O1W H1WA N10 0.840(11) 2.14(2) 2.959(7) 166(8) .
O2W H2WA O1W 0.844(11) 2.10(6) 2.798(8) 140(9) .
O2W H2WB O15 0.841(11) 2.12(4) 2.890(11) 151(7) 2_645
O2W H2WB O14B 0.841(11) 2.39(3) 3.188(15) 159(8) 2_645
O3W H3WB N8 0.843(11) 2.04(4) 2.830(7) 156(9) 4_565
O3W H3WA O12B 0.840(11) 2.05(2) 2.882(17) 173(9) 4_565
O3W H3WA O12 0.840(11) 1.99(2) 2.830(17) 175(9) 4_565
O4W H4WB N9 0.840(11) 2.13(2) 2.909(6) 155(5) 3
O4W H4WA O3W 0.839(11) 1.993(19) 2.822(8) 170(8) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.872
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.058


