# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Zijian Guo'
_publ_contact_author_address     
;
Coordination Chemistry Institute
Nanjing University
Nanjing
210093
CHINA
;

_publ_contact_author_email       ZGUO@NJU.EDU.CN

_publ_section_title              
;
Selective Sensing of Dihydrogen Phosphate Anion by a
Fluorescent Tetranuclear Pentacoordinated Zinc(II) Complex
;
loop_
_publ_author_name
'Zijian Guo.'
'Zhanfen Chen.'
'Jingwen Chen.'
'Yi-Zhi Li.'
'Xiaoyong Wang.'
;
Xiaoliang Yang
;

data_251102c
_database_code_depnum_ccdc_archive 'CCDC 289366'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C54 H62 N4 O10 Zn4), 2(Cl O4), 3.5(H2 O)'
_chemical_formula_sum            'C54 H69 Cl2 N4 O21.50 Zn4'
_chemical_formula_weight         1450.51

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'
Zn Zn 0.2839 1.4301 '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           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                   12.261(5)
_cell_length_b                   13.887(6)
_cell_length_c                   20.738(8)
_cell_angle_alpha                89.996(7)
_cell_angle_beta                 88.163(7)
_cell_angle_gamma                85.016(7)
_cell_volume                     3516(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3382
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1494
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19230
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13536
_reflns_number_gt                9944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/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         13536
_refine_ls_number_parameters     858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4288(3) 0.3770(3) 0.54790(17) 0.0267(8) Uani 1 1 d . . .
H1A H 0.4371 0.3825 0.5019 0.040 Uiso 1 1 calc R . .
H1B H 0.3547 0.3975 0.5611 0.040 Uiso 1 1 calc R . .
H1C H 0.4456 0.3109 0.5603 0.040 Uiso 1 1 calc R . .
C2 C 0.5104(3) 0.4437(3) 0.58181(19) 0.0345(9) Uani 1 1 d . . .
C3 C 0.6228(3) 0.4252(3) 0.57639(19) 0.0318(8) Uani 1 1 d . . .
H3 H 0.6536 0.3733 0.5517 0.038 Uiso 1 1 calc R . .
C4 C 0.6902(3) 0.4845(3) 0.60805(17) 0.0283(8) Uani 1 1 d . . .
C5 C 0.6435(3) 0.5619(3) 0.64519(19) 0.0337(9) Uani 1 1 d . . .
C6 C 0.5305(3) 0.5793(3) 0.65011(19) 0.0303(8) Uani 1 1 d . . .
C7 C 0.4635(3) 0.5203(2) 0.61852(19) 0.0266(8) Uani 1 1 d . . .
H7 H 0.3877 0.5322 0.6221 0.032 Uiso 1 1 calc R . .
C8 C 0.8139(3) 0.4591(3) 0.60458(17) 0.0285(8) Uani 1 1 d . . .
H8A H 0.8308 0.4069 0.5739 0.034 Uiso 1 1 calc R . .
H8B H 0.8494 0.5147 0.5889 0.034 Uiso 1 1 calc R . .
C9 C 0.8142(3) 0.3411(3) 0.68869(18) 0.0273(8) Uani 1 1 d . . .
H9A H 0.8686 0.3016 0.7122 0.033 Uiso 1 1 calc R . .
H9B H 0.7979 0.3053 0.6505 0.033 Uiso 1 1 calc R . .
C10 C 0.7052(4) 0.3592(3) 0.7330(2) 0.0384(10) Uani 1 1 d . . .
H10A H 0.6425 0.3707 0.7058 0.046 Uiso 1 1 calc R . .
H10B H 0.6952 0.3020 0.7586 0.046 Uiso 1 1 calc R . .
C11 C 0.9806(3) 0.4151(3) 0.6623(2) 0.0353(9) Uani 1 1 d . . .
H11A H 1.0081 0.3894 0.7028 0.042 Uiso 1 1 calc R . .
H11B H 0.9990 0.3659 0.6296 0.042 Uiso 1 1 calc R . .
C12 C 1.0396(3) 0.4981(3) 0.64570(18) 0.0289(8) Uani 1 1 d . . .
C13 C 1.0328(3) 0.5808(3) 0.6831(2) 0.0349(9) Uani 1 1 d . . .
C14 C 1.1000(3) 0.6540(3) 0.66800(19) 0.0297(8) Uani 1 1 d . . .
H14 H 1.0958 0.7095 0.6933 0.036 Uiso 1 1 calc R . .
C15 C 1.1725(3) 0.6448(3) 0.61592(19) 0.0307(8) Uani 1 1 d . . .
H15 H 1.2169 0.6942 0.6060 0.037 Uiso 1 1 calc R . .
C16 C 1.1792(3) 0.5619(3) 0.5782(2) 0.0346(9) Uani 1 1 d . . .
H16 H 1.2281 0.5560 0.5429 0.042 Uiso 1 1 calc R . .
C17 C 1.1140(3) 0.4877(3) 0.59268(17) 0.0257(7) Uani 1 1 d . . .
H17 H 1.1194 0.4319 0.5676 0.031 Uiso 1 1 calc R . .
C18 C 0.4802(3) 0.6625(3) 0.6926(2) 0.0314(8) Uani 1 1 d . . .
H18A H 0.5072 0.6543 0.7359 0.038 Uiso 1 1 calc R . .
H18B H 0.4013 0.6606 0.6950 0.038 Uiso 1 1 calc R . .
C19 C 0.4660(3) 0.7765(3) 0.60103(18) 0.0323(9) Uani 1 1 d . . .
H19A H 0.3902 0.8031 0.6036 0.039 Uiso 1 1 calc R . .
H19B H 0.4697 0.7153 0.5782 0.039 Uiso 1 1 calc R . .
C20 C 0.5374(3) 0.8479(3) 0.5643(2) 0.0355(9) Uani 1 1 d . . .
H20A H 0.5190 0.8521 0.5191 0.043 Uiso 1 1 calc R . .
H20B H 0.5268 0.9120 0.5833 0.043 Uiso 1 1 calc R . .
C21 C 0.4499(3) 0.8394(3) 0.70659(17) 0.0260(8) Uani 1 1 d . . .
H21A H 0.3715 0.8347 0.7057 0.031 Uiso 1 1 calc R . .
H21B H 0.4652 0.9020 0.6894 0.031 Uiso 1 1 calc R . .
C22 C 0.4899(3) 0.8295(3) 0.77957(19) 0.0303(8) Uani 1 1 d . . .
C23 C 0.4054(3) 0.8308(3) 0.82566(19) 0.0344(9) Uani 1 1 d . . .
H23 H 0.3340 0.8266 0.8128 0.041 Uiso 1 1 calc R . .
C24 C 0.4264(3) 0.8383(3) 0.89091(17) 0.0304(8) Uani 1 1 d . . .
H24 H 0.3693 0.8388 0.9215 0.036 Uiso 1 1 calc R . .
C25 C 0.5328(3) 0.8449(3) 0.91014(18) 0.0295(8) Uani 1 1 d . . .
H25 H 0.5471 0.8504 0.9537 0.035 Uiso 1 1 calc R . .
C26 C 0.6190(3) 0.8433(3) 0.8637(2) 0.0346(9) Uani 1 1 d . . .
H26 H 0.6906 0.8472 0.8762 0.042 Uiso 1 1 calc R . .
C27 C 0.5955(3) 0.8359(3) 0.79866(19) 0.0301(8) Uani 1 1 d . . .
C28 C 1.1954(4) 1.0236(3) 0.95742(19) 0.0362(9) Uani 1 1 d . . .
H28A H 1.1634 1.0892 0.9587 0.054 Uiso 1 1 calc R . .
H28B H 1.2684 1.0217 0.9391 0.054 Uiso 1 1 calc R . .
H28C H 1.1976 0.9981 1.0004 0.054 Uiso 1 1 calc R . .
C29 C 1.1275(3) 0.9637(3) 0.91677(19) 0.0329(9) Uani 1 1 d . . .
C30 C 1.0667(3) 0.8950(3) 0.9458(2) 0.0376(10) Uani 1 1 d . . .
H30 H 1.0697 0.8847 0.9901 0.045 Uiso 1 1 calc R . .
C31 C 1.0013(3) 0.8415(3) 0.9087(2) 0.0356(9) Uani 1 1 d . . .
C32 C 0.9985(3) 0.8554(3) 0.8424(2) 0.0357(9) Uani 1 1 d . . .
C33 C 1.0595(3) 0.9239(3) 0.81326(19) 0.0325(9) Uani 1 1 d . . .
C34 C 1.1237(3) 0.9783(3) 0.8502(2) 0.0360(9) Uani 1 1 d . . .
H34 H 1.1642 1.0245 0.8307 0.043 Uiso 1 1 calc R . .
C35 C 0.9355(3) 0.7609(3) 0.94026(19) 0.0314(9) Uani 1 1 d . . .
H35A H 0.9417 0.7629 0.9868 0.038 Uiso 1 1 calc R . .
H35B H 0.8587 0.7730 0.9305 0.038 Uiso 1 1 calc R . .
C36 C 1.0901(3) 0.6352(3) 0.92946(18) 0.0292(8) Uani 1 1 d . . .
H36A H 1.1017 0.5653 0.9310 0.035 Uiso 1 1 calc R . .
H36B H 1.1051 0.6600 0.9717 0.035 Uiso 1 1 calc R . .
C37 C 1.1715(3) 0.6739(3) 0.87873(19) 0.0342(9) Uani 1 1 d . . .
H37A H 1.1688 0.7439 0.8807 0.041 Uiso 1 1 calc R . .
H37B H 1.2458 0.6474 0.8863 0.041 Uiso 1 1 calc R . .
C38 C 0.9072(3) 0.5936(3) 0.94628(17) 0.0293(8) Uani 1 1 d . . .
H38A H 0.9193 0.5949 0.9923 0.035 Uiso 1 1 calc R . .
H38B H 0.9334 0.5294 0.9311 0.035 Uiso 1 1 calc R . .
C39 C 0.7860(4) 0.6048(3) 0.93793(18) 0.0345(9) Uani 1 1 d . . .
C40 C 0.7141(3) 0.6080(3) 0.9908(2) 0.0336(9) Uani 1 1 d . . .
H40 H 0.7404 0.6110 1.0323 0.040 Uiso 1 1 calc R . .
C41 C 0.6030(4) 0.6068(3) 0.9818(2) 0.0411(11) Uani 1 1 d . . .
H41 H 0.5547 0.6089 1.0174 0.049 Uiso 1 1 calc R . .
C42 C 0.5629(4) 0.6024(3) 0.91980(19) 0.0365(9) Uani 1 1 d . . .
H42 H 0.4881 0.6019 0.9139 0.044 Uiso 1 1 calc R . .
C43 C 0.6360(4) 0.5988(3) 0.8668(2) 0.0407(10) Uani 1 1 d . . .
H43 H 0.6102 0.5957 0.8252 0.049 Uiso 1 1 calc R . .
C44 C 0.7475(3) 0.6000(3) 0.87633(19) 0.0347(9) Uani 1 1 d . . .
C45 C 1.0544(3) 0.9404(3) 0.74126(18) 0.0312(9) Uani 1 1 d . . .
H45A H 1.1074 0.9854 0.7287 0.037 Uiso 1 1 calc R . .
H45B H 1.0755 0.8797 0.7192 0.037 Uiso 1 1 calc R . .
C46 C 0.9102(4) 1.0785(3) 0.74694(19) 0.0346(9) Uani 1 1 d . . .
H46A H 0.8646 1.1143 0.7162 0.042 Uiso 1 1 calc R . .
H46B H 0.9744 1.1133 0.7531 0.042 Uiso 1 1 calc R . .
C47 C 0.8436(4) 1.0730(3) 0.8142(2) 0.0428(10) Uani 1 1 d . . .
H47A H 0.8934 1.0559 0.8486 0.051 Uiso 1 1 calc R . .
H47B H 0.8044 1.1351 0.8244 0.051 Uiso 1 1 calc R . .
C48 C 0.9461(3) 0.9876(3) 0.64948(18) 0.0308(8) Uani 1 1 d . . .
H48A H 1.0014 1.0307 0.6374 0.037 Uiso 1 1 calc R . .
H48B H 0.8759 1.0202 0.6386 0.037 Uiso 1 1 calc R . .
C49 C 0.9651(3) 0.9001(3) 0.6072(2) 0.0358(9) Uani 1 1 d . . .
C50 C 1.0387(3) 0.9022(3) 0.55445(19) 0.0321(9) Uani 1 1 d . . .
H50 H 1.0810 0.9542 0.5491 0.039 Uiso 1 1 calc R . .
C51 C 1.0489(3) 0.8275(3) 0.5103(2) 0.0342(9) Uani 1 1 d . . .
H51 H 1.0992 0.8285 0.4759 0.041 Uiso 1 1 calc R . .
C52 C 0.9835(3) 0.7501(3) 0.51741(18) 0.0275(8) Uani 1 1 d . . .
H52 H 0.9894 0.7002 0.4873 0.033 Uiso 1 1 calc R . .
C53 C 0.9101(3) 0.7484(3) 0.56941(19) 0.0300(8) Uani 1 1 d . . .
H53 H 0.8666 0.6971 0.5744 0.036 Uiso 1 1 calc R . .
C54 C 0.9014(3) 0.8234(3) 0.61419(19) 0.0323(9) Uani 1 1 d . . .
Cl1 Cl 0.62431(8) 0.11929(7) 0.61825(5) 0.0337(2) Uani 1 1 d . . .
Cl2 Cl 0.05000(7) 0.29264(7) 0.85644(5) 0.0316(2) Uani 1 1 d . . .
N1 N 0.9783(3) 0.6623(2) 0.91544(15) 0.0300(7) Uani 1 1 d . . .
N2 N 0.9461(3) 0.9783(2) 0.71956(15) 0.0291(7) Uani 1 1 d . . .
N3 N 0.5080(3) 0.7615(2) 0.66637(15) 0.0278(7) Uani 1 1 d . . .
N4 N 0.8595(3) 0.4290(2) 0.66912(14) 0.0288(7) Uani 1 1 d . . .
O1 O 0.9300(2) 0.8051(2) 0.80491(13) 0.0331(6) Uani 1 1 d . . .
O2 O 0.7142(2) 0.6181(2) 0.67743(13) 0.0319(6) Uani 1 1 d . . .
O3 O 1.1370(2) 0.6431(2) 0.81776(13) 0.0287(6) Uani 1 1 d . . .
H3A H 1.160(4) 0.675(3) 0.787(2) 0.034 Uiso 1 1 d . . .
O4 O 0.8166(2) 0.5988(2) 0.82304(13) 0.0348(6) Uani 1 1 d . . .
O5 O 0.9616(2) 0.5896(2) 0.73398(12) 0.0305(6) Uani 1 1 d . . .
O6 O 0.7104(3) 0.4350(2) 0.77214(13) 0.0335(7) Uani 1 1 d . . .
H6A H 0.737(4) 0.423(4) 0.802(2) 0.040 Uiso 1 1 d . . .
O7 O 0.6514(2) 0.8059(2) 0.57129(13) 0.0318(6) Uani 1 1 d . . .
H7A H 0.690(4) 0.840(4) 0.560(2) 0.038 Uiso 1 1 d . . .
O8 O 0.6765(2) 0.8331(2) 0.75237(14) 0.0349(6) Uani 1 1 d . . .
O9 O 0.8291(2) 0.8193(2) 0.66460(13) 0.0316(6) Uani 1 1 d . . .
O10 O 0.7719(3) 1.0045(2) 0.80815(15) 0.0415(7) Uani 1 1 d . . .
H10C H 0.716(4) 1.024(4) 0.785(3) 0.050 Uiso 1 1 d . . .
O11 O 0.7080(2) 0.1471(2) 0.57257(13) 0.0369(7) Uani 1 1 d . . .
O12 O 0.5997(2) 0.19339(19) 0.66538(13) 0.0319(6) Uani 1 1 d . . .
O13 O 0.6627(2) 0.0315(2) 0.65002(13) 0.0358(7) Uani 1 1 d . . .
O14 O 0.5244(2) 0.10538(19) 0.58525(13) 0.0340(6) Uani 1 1 d . . .
O21 O 0.0256(2) 0.2534(2) 0.79475(14) 0.0387(7) Uani 1 1 d . . .
O22 O -0.0344(2) 0.2710(2) 0.90317(13) 0.0336(6) Uani 1 1 d . . .
O23 O 0.1541(2) 0.2525(2) 0.87803(14) 0.0370(6) Uani 1 1 d . . .
O24 O 0.0504(2) 0.3971(2) 0.85095(14) 0.0351(6) Uani 1 1 d . . .
O1W O 0.3451(5) 0.7600(5) 0.0459(3) 0.0345(13) Uani 0.50 1 d P . .
H1WA H 0.289(8) 0.727(7) 0.021(5) 0.041 Uiso 0.50 1 d P . .
H1WB H 0.327(8) 0.813(8) 0.048(5) 0.041 Uiso 0.50 1 d P . .
O2W O 0.4939(5) 0.7834(4) 0.1035(3) 0.0324(12) Uani 0.50 1 d P . .
H2WA H 0.492(7) 0.747(7) 0.137(5) 0.039 Uiso 0.50 1 d P . .
H2WB H 0.548(8) 0.762(7) 0.072(5) 0.039 Uiso 0.50 1 d P . .
O3W O 0.5354(5) 0.8874(4) 0.1356(3) 0.0355(13) Uani 0.50 1 d P . .
H3WA H 0.592(8) 0.874(7) 0.162(5) 0.043 Uiso 0.50 1 d P . .
H3WB H 0.534(8) 0.933(7) 0.111(5) 0.043 Uiso 0.50 1 d P . .
O4W O 0.7489(4) 0.7976(4) 0.3440(3) 0.0276(12) Uani 0.50 1 d P . .
H4WD H 0.714(8) 0.805(7) 0.316(5) 0.033 Uiso 0.50 1 d P . .
H4WB H 0.713(7) 0.769(7) 0.370(4) 0.033 Uiso 0.50 1 d P . .
O5W O 0.7167(4) 0.9389(4) 0.3798(3) 0.0287(12) Uani 0.50 1 d P . .
H5WA H 0.748(7) 0.940(6) 0.424(4) 0.034 Uiso 0.50 1 d P . .
H5WB H 0.744(8) 0.960(7) 0.355(5) 0.034 Uiso 0.50 1 d P . .
O6W O 1.2219(5) 0.4733(4) 0.8025(3) 0.0355(14) Uani 0.50 1 d P . .
H6WC H 1.167(8) 0.420(7) 0.791(4) 0.043 Uiso 0.50 1 d P . .
H6WB H 1.191(9) 0.502(8) 0.784(5) 0.043 Uiso 0.50 1 d P . .
O7W O 0.6758(5) 0.5801(4) 0.2405(3) 0.0306(12) Uani 0.50 1 d P . .
H7WA H 0.618(8) 0.549(7) 0.242(4) 0.037 Uiso 0.50 1 d P . .
H7WB H 0.699(8) 0.565(7) 0.276(5) 0.037 Uiso 0.50 1 d P . .
Zn1 Zn 0.81040(4) 0.54166(3) 0.73636(2) 0.03227(11) Uani 1 1 d . . .
Zn2 Zn 0.68245(4) 0.76272(3) 0.66759(2) 0.03280(11) Uani 1 1 d . . .
Zn3 Zn 0.82681(4) 0.88238(3) 0.75084(2) 0.02995(11) Uani 1 1 d . . .
Zn4 Zn 0.95938(4) 0.66122(3) 0.81556(2) 0.03142(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.034(2) 0.0188(17) 0.0249(18) 0.0105(14) 0.0128(15) 0.0035(15)
C2 0.036(2) 0.045(2) 0.0242(18) 0.0084(17) -0.0106(16) -0.0122(18)
C3 0.038(2) 0.028(2) 0.030(2) 0.0010(16) -0.0043(16) -0.0054(17)
C4 0.034(2) 0.0288(19) 0.0235(18) 0.0066(15) -0.0147(15) -0.0057(16)
C5 0.029(2) 0.042(2) 0.031(2) -0.0015(17) -0.0086(16) -0.0016(17)
C6 0.031(2) 0.029(2) 0.031(2) 0.0115(16) -0.0027(16) -0.0012(16)
C7 0.0281(19) 0.0108(16) 0.040(2) -0.0069(15) 0.0001(16) 0.0009(14)
C8 0.0233(18) 0.035(2) 0.0246(18) -0.0121(15) -0.0041(14) 0.0170(15)
C9 0.033(2) 0.0215(18) 0.0279(19) 0.0105(15) -0.0034(15) -0.0060(15)
C10 0.041(2) 0.041(2) 0.034(2) 0.0084(18) -0.0145(18) -0.0037(19)
C11 0.030(2) 0.029(2) 0.044(2) -0.0011(18) -0.0133(17) 0.0184(17)
C12 0.0242(18) 0.032(2) 0.0304(19) -0.0104(16) -0.0079(15) 0.0005(15)
C13 0.0258(19) 0.043(2) 0.034(2) 0.0004(18) 0.0118(16) 0.0060(17)
C14 0.031(2) 0.0235(19) 0.036(2) 0.0048(16) -0.0012(16) -0.0127(15)
C15 0.0219(18) 0.036(2) 0.034(2) 0.0095(17) -0.0134(15) 0.0034(15)
C16 0.030(2) 0.034(2) 0.041(2) 0.0014(18) -0.0140(17) -0.0043(17)
C17 0.0303(19) 0.0241(18) 0.0221(17) -0.0048(14) -0.0007(14) 0.0004(15)
C18 0.033(2) 0.0265(19) 0.035(2) -0.0068(16) 0.0084(16) -0.0060(16)
C19 0.0269(19) 0.039(2) 0.029(2) 0.0030(17) -0.0033(15) 0.0062(17)
C20 0.027(2) 0.031(2) 0.049(2) 0.0098(18) -0.0088(17) -0.0075(16)
C21 0.0251(18) 0.0260(18) 0.0266(19) -0.0128(15) -0.0098(14) 0.0031(15)
C22 0.0269(19) 0.033(2) 0.0305(19) -0.0084(16) 0.0058(15) -0.0021(16)
C23 0.037(2) 0.037(2) 0.0266(19) -0.0038(17) 0.0218(17) 0.0028(17)
C24 0.0237(18) 0.045(2) 0.0206(18) -0.0055(16) 0.0025(14) 0.0075(17)
C25 0.035(2) 0.0278(19) 0.0238(18) -0.0009(15) 0.0128(15) 0.0000(16)
C26 0.029(2) 0.037(2) 0.037(2) -0.0063(18) 0.0065(17) -0.0022(17)
C27 0.031(2) 0.0271(19) 0.031(2) -0.0078(16) -0.0080(16) 0.0054(16)
C28 0.040(2) 0.045(2) 0.026(2) 0.0008(17) -0.0068(17) -0.0107(19)
C29 0.036(2) 0.031(2) 0.032(2) -0.0101(17) -0.0018(17) -0.0018(17)
C30 0.029(2) 0.037(2) 0.047(2) -0.0132(19) -0.0042(18) -0.0051(17)
C31 0.033(2) 0.029(2) 0.044(2) -0.0028(18) 0.0005(18) 0.0011(17)
C32 0.033(2) 0.036(2) 0.038(2) -0.0005(18) 0.0014(17) -0.0042(18)
C33 0.037(2) 0.0220(18) 0.038(2) -0.0124(16) -0.0260(17) 0.0133(16)
C34 0.035(2) 0.038(2) 0.035(2) -0.0031(18) 0.0003(17) -0.0013(18)
C35 0.0269(19) 0.034(2) 0.033(2) -0.0202(17) 0.0032(16) -0.0024(16)
C36 0.0222(18) 0.039(2) 0.0282(19) 0.0149(16) -0.0169(15) -0.0048(16)
C37 0.035(2) 0.029(2) 0.037(2) 0.0001(17) -0.0043(17) 0.0046(17)
C38 0.034(2) 0.038(2) 0.0173(16) 0.0143(15) -0.0009(14) -0.0096(17)
C39 0.045(2) 0.034(2) 0.0237(19) -0.0186(16) 0.0132(17) -0.0029(18)
C40 0.034(2) 0.037(2) 0.032(2) -0.0026(17) 0.0014(16) -0.0149(18)
C41 0.040(2) 0.040(2) 0.046(2) -0.014(2) 0.0194(19) -0.019(2)
C42 0.045(2) 0.039(2) 0.026(2) -0.0020(17) 0.0056(17) -0.0046(19)
C43 0.042(2) 0.038(2) 0.038(2) 0.0109(19) 0.0023(19) 0.0180(19)
C44 0.038(2) 0.041(2) 0.0250(19) 0.0095(17) -0.0060(16) 0.0032(18)
C45 0.037(2) 0.034(2) 0.0256(19) 0.0105(16) -0.0084(16) -0.0171(17)
C46 0.045(2) 0.026(2) 0.035(2) -0.0114(16) -0.0137(18) -0.0097(17)
C47 0.048(3) 0.043(3) 0.037(2) 0.0065(19) -0.0039(19) -0.003(2)
C48 0.0249(19) 0.043(2) 0.0259(19) 0.0060(17) 0.0010(15) -0.0113(16)
C49 0.038(2) 0.030(2) 0.040(2) 0.0055(18) 0.0052(18) -0.0110(18)
C50 0.044(2) 0.0245(19) 0.0299(19) 0.0113(16) 0.0003(17) -0.0143(17)
C51 0.0258(19) 0.034(2) 0.041(2) 0.0246(18) 0.0119(17) 0.0005(16)
C52 0.0277(19) 0.0254(19) 0.0318(19) -0.0117(15) -0.0051(15) -0.0136(15)
C53 0.0289(19) 0.0194(18) 0.040(2) 0.0151(16) 0.0092(16) 0.0044(15)
C54 0.033(2) 0.036(2) 0.031(2) 0.0138(17) -0.0044(16) -0.0157(17)
Cl1 0.0367(5) 0.0330(5) 0.0338(5) 0.0138(4) -0.0179(4) -0.0115(4)
Cl2 0.0284(4) 0.0361(5) 0.0323(5) 0.0112(4) -0.0108(4) -0.0094(4)
N1 0.0272(16) 0.0307(17) 0.0279(16) 0.0072(14) 0.0102(13) 0.0171(13)
N2 0.0314(17) 0.0276(16) 0.0289(16) 0.0118(13) -0.0179(13) 0.0011(13)
N3 0.0295(16) 0.0245(15) 0.0280(16) -0.0016(13) -0.0163(13) 0.0108(13)
N4 0.0326(17) 0.0328(17) 0.0213(15) -0.0001(13) -0.0074(12) -0.0017(14)
O1 0.0363(15) 0.0317(15) 0.0314(14) -0.0056(12) -0.0070(12) -0.0020(12)
O2 0.0320(14) 0.0319(14) 0.0327(14) -0.0006(11) -0.0061(11) -0.0055(12)
O3 0.0294(14) 0.0313(15) 0.0257(13) -0.0051(11) 0.0004(11) -0.0050(11)
O4 0.0395(16) 0.0366(16) 0.0281(14) 0.0096(12) 0.0005(12) -0.0020(12)
O5 0.0252(13) 0.0361(15) 0.0279(13) -0.0023(11) 0.0119(11) 0.0056(11)
O6 0.0483(18) 0.0275(14) 0.0247(14) 0.0054(12) 0.0161(12) -0.0097(13)
O7 0.0339(15) 0.0330(15) 0.0301(14) 0.0025(12) -0.0026(11) -0.0109(12)
O8 0.0282(14) 0.0293(14) 0.0479(17) -0.0021(12) -0.0117(12) -0.0023(11)
O9 0.0299(14) 0.0312(14) 0.0344(14) 0.0033(12) -0.0036(11) -0.0062(11)
O10 0.0374(16) 0.0489(19) 0.0368(16) -0.0091(14) 0.0030(13) 0.0025(14)
O11 0.0273(14) 0.0410(16) 0.0395(16) -0.0171(13) -0.0134(12) 0.0180(12)
O12 0.0362(15) 0.0292(14) 0.0307(14) 0.0187(12) -0.0057(11) -0.0036(11)
O13 0.0382(15) 0.0393(16) 0.0310(14) -0.0094(12) -0.0217(12) -0.0013(12)
O14 0.0397(15) 0.0286(14) 0.0334(14) 0.0160(12) 0.0079(12) -0.0051(12)
O21 0.0457(17) 0.0358(16) 0.0345(15) -0.0060(12) 0.0098(13) -0.0062(13)
O22 0.0266(14) 0.0374(15) 0.0369(15) 0.0043(12) -0.0110(11) -0.0004(12)
O23 0.0320(15) 0.0337(15) 0.0454(17) 0.0001(13) -0.0049(12) -0.0022(12)
O24 0.0349(15) 0.0328(15) 0.0379(15) 0.0061(12) -0.0158(12) -0.0001(12)
O1W 0.036(3) 0.039(3) 0.027(3) 0.003(3) 0.000(2) 0.001(3)
O2W 0.033(3) 0.038(3) 0.028(3) 0.012(2) -0.021(2) -0.007(2)
O3W 0.046(3) 0.026(3) 0.034(3) 0.008(2) 0.004(3) -0.006(3)
O4W 0.028(3) 0.030(3) 0.025(3) 0.007(2) -0.017(2) 0.000(2)
O5W 0.029(3) 0.035(3) 0.023(3) 0.016(2) -0.006(2) -0.004(2)
O6W 0.037(3) 0.030(3) 0.038(3) -0.013(3) -0.006(2) 0.004(3)
O7W 0.033(3) 0.033(3) 0.027(3) 0.016(2) -0.008(2) -0.003(2)
Zn1 0.0343(2) 0.0322(2) 0.0298(2) 0.00202(19) -0.00213(18) 0.00001(19)
Zn2 0.0330(2) 0.0329(3) 0.0328(2) 0.00561(19) -0.00675(19) -0.00297(19)
Zn3 0.0260(2) 0.0343(2) 0.0303(2) 0.00071(19) -0.00898(17) -0.00391(18)
Zn4 0.0334(2) 0.0270(2) 0.0337(2) -0.00042(18) -0.00626(18) 0.00044(18)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.600(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.381(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(6) . ?
C4 C8 1.526(5) . ?
C5 C6 1.386(6) . ?
C5 O2 1.401(4) . ?
C6 C7 1.388(5) . ?
C6 C18 1.526(5) . ?
C7 H7 0.9300 . ?
C8 N4 1.512(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N4 1.437(3) . ?
C9 C10 1.598(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O6 1.337(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.449(6) . ?
C11 N4 1.483(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.382(6) . ?
C12 C17 1.405(5) . ?
C13 O5 1.345(4) . ?
C13 C14 1.392(5) . ?
C14 C15 1.376(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.540(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.473(4) . ?
C19 C20 1.561(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O7 1.478(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N3 1.484(3) . ?
C21 C22 1.608(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.377(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(6) . ?
C26 H26 0.9300 . ?
C27 O8 1.357(4) . ?
C28 C29 1.504(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.387(6) . ?
C29 C34 1.398(6) . ?
C30 C31 1.389(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(6) . ?
C31 C35 1.566(6) . ?
C32 C33 1.387(6) . ?
C32 O1 1.393(4) . ?
C33 C34 1.384(5) . ?
C33 C45 1.513(5) . ?
C34 H34 0.9300 . ?
C35 N1 1.508(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N1 1.428(3) . ?
C36 C37 1.555(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O3 1.424(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N1 1.480(4) . ?
C38 C39 1.496(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C44 1.380(6) . ?
C39 C40 1.383(5) . ?
C40 C41 1.382(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.395(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(6) . ?
C43 H43 0.9300 . ?
C44 O4 1.370(4) . ?
C45 N2 1.469(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N2 1.526(4) . ?
C46 C47 1.599(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O10 1.358(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N2 1.459(4) . ?
C48 C49 1.496(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C54 1.379(5) . ?
C49 C50 1.398(6) . ?
C50 C51 1.378(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.401(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.384(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(6) . ?
C53 H53 0.9300 . ?
C54 O9 1.353(4) . ?
Cl1 O12 1.426(3) . ?
Cl1 O13 1.436(3) . ?
Cl1 O14 1.449(3) . ?
Cl1 O11 1.451(3) . ?
Cl2 O23 1.433(3) . ?
Cl2 O21 1.441(3) . ?
Cl2 O22 1.446(3) . ?
Cl2 O24 1.456(3) . ?
N1 Zn4 2.092(3) . ?
N2 Zn3 2.148(3) . ?
N3 Zn2 2.142(3) . ?
N4 Zn1 2.130(3) . ?
O1 Zn3 1.966(3) . ?
O1 Zn4 2.012(3) . ?
O2 Zn1 1.972(3) . ?
O2 Zn2 2.023(3) . ?
O3 Zn4 2.172(3) . ?
O3 H3A 0.83(5) . ?
O4 Zn1 1.971(3) . ?
O4 Zn4 2.022(3) . ?
O5 Zn4 1.961(3) . ?
O5 Zn1 2.023(3) . ?
O6 Zn1 2.122(3) . ?
O6 H6A 0.71(5) . ?
O7 Zn2 2.122(3) . ?
O7 H7A 0.74(5) . ?
O8 Zn2 2.008(3) . ?
O8 Zn3 2.020(3) . ?
O9 Zn3 1.990(3) . ?
O9 Zn2 2.023(3) . ?
O10 Zn3 2.119(3) . ?
O10 H10C 0.87(5) . ?
O1W H1WA 1.02(10) . ?
O1W H1WB 0.75(10) . ?
O2W O3W 1.715(8) . ?
O2W H2WA 0.86(10) . ?
O2W H2WB 0.94(10) . ?
O3W H3WA 0.91(10) . ?
O3W H3WB 0.82(10) . ?
O4W H4WD 0.74(10) . ?
O4W H4WB 0.81(9) . ?
O5W H5WA 1.01(9) . ?
O5W H5WB 0.68(10) . ?
O6W O7W 1.638(8) 2_766 ?
O6W H6WC 1.07(10) . ?
O6W H6WB 0.65(10) . ?
O7W O6W 1.638(8) 2_766 ?
O7W H7WA 0.86(10) . ?
O7W H7WB 0.81(10) . ?
Zn1 Zn4 3.0839(10) . ?
Zn1 Zn2 3.6366(13) . ?
Zn2 Zn3 3.0955(10) . ?
Zn3 Zn4 3.6258(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 120.7(4) . . ?
C7 C2 C1 117.0(3) . . ?
C3 C2 C1 122.2(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 C8 121.3(3) . . ?
C3 C4 C8 118.9(4) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 O2 122.6(4) . . ?
C4 C5 O2 117.8(3) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 C18 119.1(4) . . ?
C7 C6 C18 120.2(3) . . ?
C2 C7 C6 119.4(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N4 C8 C4 112.7(3) . . ?
N4 C8 H8A 109.1 . . ?
C4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C4 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C10 113.1(3) . . ?
N4 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N4 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
O6 C10 C9 111.2(3) . . ?
O6 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
O6 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 N4 118.3(3) . . ?
C12 C11 H11A 107.7 . . ?
N4 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
N4 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C13 C12 C17 120.2(4) . . ?
C13 C12 C11 122.6(4) . . ?
C17 C12 C11 116.9(3) . . ?
O5 C13 C12 119.6(4) . . ?
O5 C13 C14 120.8(4) . . ?
C12 C13 C14 119.6(4) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 119.1(4) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?
C6 C18 N3 112.0(3) . . ?
C6 C18 H18A 109.2 . . ?
N3 C18 H18A 109.2 . . ?
C6 C18 H18B 109.2 . . ?
N3 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 C20 108.7(3) . . ?
N3 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
N3 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
O7 C20 C19 104.5(3) . . ?
O7 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O7 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
N3 C21 C22 109.5(3) . . ?
N3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 119.5(4) . . ?
C27 C22 C21 125.3(3) . . ?
C23 C22 C21 114.2(3) . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
O8 C27 C22 118.1(3) . . ?
O8 C27 C26 120.9(3) . . ?
C22 C27 C26 121.0(4) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.9(4) . . ?
C30 C29 C28 119.7(4) . . ?
C34 C29 C28 120.3(4) . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 C35 120.6(4) . . ?
C32 C31 C35 119.2(4) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 O1 119.2(3) . . ?
C31 C32 O1 120.7(3) . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 C45 120.0(4) . . ?
C32 C33 C45 119.9(3) . . ?
C33 C34 C29 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
N1 C35 C31 110.8(3) . . ?
N1 C35 H35A 109.5 . . ?
C31 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N1 C36 C37 112.6(3) . . ?
N1 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
N1 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
O3 C37 C36 105.6(3) . . ?
O3 C37 H37A 110.6 . . ?
C36 C37 H37A 110.6 . . ?
O3 C37 H37B 110.6 . . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.8 . . ?
N1 C38 C39 120.5(3) . . ?
N1 C38 H38A 107.2 . . ?
C39 C38 H38A 107.2 . . ?
N1 C38 H38B 107.2 . . ?
C39 C38 H38B 107.2 . . ?
H38A C38 H38B 106.8 . . ?
C44 C39 C40 120.4(4) . . ?
C44 C39 C38 118.3(3) . . ?
C40 C39 C38 120.9(4) . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
O4 C44 C39 121.6(4) . . ?
O4 C44 C43 118.1(3) . . ?
C39 C44 C43 120.3(4) . . ?
N2 C45 C33 114.2(3) . . ?
N2 C45 H45A 108.7 . . ?
C33 C45 H45A 108.7 . . ?
N2 C45 H45B 108.7 . . ?
C33 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
N2 C46 C47 112.0(3) . . ?
N2 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
N2 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O10 C47 C46 107.5(3) . . ?
O10 C47 H47A 110.2 . . ?
C46 C47 H47A 110.2 . . ?
O10 C47 H47B 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
N2 C48 C49 120.5(3) . . ?
N2 C48 H48A 107.2 . . ?
C49 C48 H48A 107.2 . . ?
N2 C48 H48B 107.2 . . ?
C49 C48 H48B 107.2 . . ?
H48A C48 H48B 106.8 . . ?
C54 C49 C50 119.5(4) . . ?
C54 C49 C48 121.2(4) . . ?
C50 C49 C48 118.7(3) . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
O9 C54 C49 121.0(4) . . ?
O9 C54 C53 118.4(3) . . ?
C49 C54 C53 120.6(4) . . ?
O12 Cl1 O13 109.10(16) . . ?
O12 Cl1 O14 107.89(17) . . ?
O13 Cl1 O14 109.82(16) . . ?
O12 Cl1 O11 110.21(16) . . ?
O13 Cl1 O11 109.57(18) . . ?
O14 Cl1 O11 110.21(16) . . ?
O23 Cl2 O21 111.38(18) . . ?
O23 Cl2 O22 109.12(17) . . ?
O21 Cl2 O22 108.94(17) . . ?
O23 Cl2 O24 109.53(17) . . ?
O21 Cl2 O24 109.03(17) . . ?
O22 Cl2 O24 108.79(17) . . ?
C36 N1 C38 109.8(2) . . ?
C36 N1 C35 114.3(2) . . ?
C38 N1 C35 105.7(2) . . ?
C36 N1 Zn4 109.61(16) . . ?
C38 N1 Zn4 109.5(2) . . ?
C35 N1 Zn4 107.73(16) . . ?
C48 N2 C45 111.0(2) . . ?
C48 N2 C46 106.4(2) . . ?
C45 N2 C46 112.6(2) . . ?
C48 N2 Zn3 109.82(17) . . ?
C45 N2 Zn3 109.03(16) . . ?
C46 N2 Zn3 107.81(18) . . ?
C19 N3 C21 105.5(2) . . ?
C19 N3 C18 110.3(2) . . ?
C21 N3 C18 109.5(2) . . ?
C19 N3 Zn2 112.07(19) . . ?
C21 N3 Zn2 112.72(17) . . ?
C18 N3 Zn2 106.84(16) . . ?
C9 N4 C11 111.3(2) . . ?
C9 N4 C8 108.5(2) . . ?
C11 N4 C8 108.7(2) . . ?
C9 N4 Zn1 110.14(18) . . ?
C11 N4 Zn1 110.56(17) . . ?
C8 N4 Zn1 107.57(17) . . ?
C32 O1 Zn3 117.00(18) . . ?
C32 O1 Zn4 111.56(18) . . ?
Zn3 O1 Zn4 131.42(14) . . ?
C5 O2 Zn1 112.76(17) . . ?
C5 O2 Zn2 115.17(17) . . ?
Zn1 O2 Zn2 131.09(14) . . ?
C37 O3 Zn4 109.48(17) . . ?
C37 O3 H3A 113(3) . . ?
Zn4 O3 H3A 106(3) . . ?
C44 O4 Zn1 132.70(19) . . ?
C44 O4 Zn4 126.18(18) . . ?
Zn1 O4 Zn4 101.13(12) . . ?
C13 O5 Zn4 133.15(19) . . ?
C13 O5 Zn1 124.88(19) . . ?
Zn4 O5 Zn1 101.43(10) . . ?
C10 O6 Zn1 114.67(19) . . ?
C10 O6 H6A 113(4) . . ?
Zn1 O6 H6A 100(4) . . ?
C20 O7 Zn2 111.95(17) . . ?
C20 O7 H7A 111(4) . . ?
Zn2 O7 H7A 111(4) . . ?
C27 O8 Zn2 127.41(17) . . ?
C27 O8 Zn3 131.85(18) . . ?
Zn2 O8 Zn3 100.44(13) . . ?
C54 O9 Zn3 129.83(17) . . ?
C54 O9 Zn2 128.68(17) . . ?
Zn3 O9 Zn2 100.97(12) . . ?
C47 O10 Zn3 116.3(2) . . ?
C47 O10 H10C 113(3) . . ?
Zn3 O10 H10C 96(3) . . ?
H1WA O1W H1WB 109(9) . . ?
O3W O2W H2WA 101(6) . . ?
O3W O2W H2WB 106(6) . . ?
H2WA O2W H2WB 115(8) . . ?
O2W O3W H3WA 111(6) . . ?
O2W O3W H3WB 115(7) . . ?
H3WA O3W H3WB 121(9) . . ?
H4WD O4W H4WB 105(9) . . ?
H5WA O5W H5WB 118(10) . . ?
O7W O6W H6WC 94(5) 2_766 . ?
O7W O6W H6WB 110(10) 2_766 . ?
H6WC O6W H6WB 85(10) . . ?
O6W O7W H7WA 114(6) 2_766 . ?
O6W O7W H7WB 98(7) 2_766 . ?
H7WA O7W H7WB 98(9) . . ?
O4 Zn1 O2 114.14(12) . . ?
O4 Zn1 O5 78.15(11) . . ?
O2 Zn1 O5 110.37(11) . . ?
O4 Zn1 O6 91.33(11) . . ?
O2 Zn1 O6 103.46(12) . . ?
O5 Zn1 O6 146.00(12) . . ?
O4 Zn1 N4 150.09(12) . . ?
O2 Zn1 N4 95.77(12) . . ?
O5 Zn1 N4 92.11(11) . . ?
O6 Zn1 N4 81.05(12) . . ?
O4 Zn1 Zn4 40.03(8) . . ?
O2 Zn1 Zn4 114.63(8) . . ?
O5 Zn1 Zn4 38.56(7) . . ?
O6 Zn1 Zn4 126.72(9) . . ?
N4 Zn1 Zn4 127.53(9) . . ?
O4 Zn1 Zn2 93.43(8) . . ?
O2 Zn1 Zn2 24.79(8) . . ?
O5 Zn1 Zn2 93.70(8) . . ?
O6 Zn1 Zn2 119.38(9) . . ?
N4 Zn1 Zn2 115.56(9) . . ?
Zn4 Zn1 Zn2 90.08(3) . . ?
O8 Zn2 O9 78.97(11) . . ?
O8 Zn2 O2 112.67(11) . . ?
O9 Zn2 O2 106.55(11) . . ?
O8 Zn2 O7 133.81(12) . . ?
O9 Zn2 O7 91.83(11) . . ?
O2 Zn2 O7 113.34(11) . . ?
O8 Zn2 N3 92.76(11) . . ?
O9 Zn2 N3 157.54(12) . . ?
O2 Zn2 N3 95.91(11) . . ?
O7 Zn2 N3 78.81(11) . . ?
O8 Zn2 Zn3 39.93(8) . . ?
O9 Zn2 Zn3 39.13(8) . . ?
O2 Zn2 Zn3 113.67(8) . . ?
O7 Zn2 Zn3 119.38(8) . . ?
N3 Zn2 Zn3 130.31(9) . . ?
O8 Zn2 Zn1 92.91(8) . . ?
O9 Zn2 Zn1 89.79(8) . . ?
O2 Zn2 Zn1 24.12(7) . . ?
O7 Zn2 Zn1 132.59(8) . . ?
N3 Zn2 Zn1 111.63(9) . . ?
Zn3 Zn2 Zn1 89.70(3) . . ?
O1 Zn3 O9 107.87(11) . . ?
O1 Zn3 O8 112.65(12) . . ?
O9 Zn3 O8 79.44(11) . . ?
O1 Zn3 O10 104.83(12) . . ?
O9 Zn3 O10 146.95(12) . . ?
O8 Zn3 O10 92.46(12) . . ?
O1 Zn3 N2 93.68(12) . . ?
O9 Zn3 N2 92.14(12) . . ?
O8 Zn3 N2 153.65(11) . . ?
O10 Zn3 N2 81.02(13) . . ?
O1 Zn3 Zn2 114.69(8) . . ?
O9 Zn3 Zn2 39.90(8) . . ?
O8 Zn3 Zn2 39.63(8) . . ?
O10 Zn3 Zn2 126.17(9) . . ?
N2 Zn3 Zn2 128.55(9) . . ?
O1 Zn3 Zn4 24.60(8) . . ?
O9 Zn3 Zn4 89.10(8) . . ?
O8 Zn3 Zn4 94.19(8) . . ?
O10 Zn3 Zn4 123.62(10) . . ?
N2 Zn3 Zn4 110.74(8) . . ?
Zn2 Zn3 Zn4 90.10(3) . . ?
O5 Zn4 O1 113.43(11) . . ?
O5 Zn4 O4 78.41(11) . . ?
O1 Zn4 O4 110.15(12) . . ?
O5 Zn4 N1 149.75(12) . . ?
O1 Zn4 N1 96.78(12) . . ?
O4 Zn4 N1 93.17(12) . . ?
O5 Zn4 O3 90.98(10) . . ?
O1 Zn4 O3 102.28(11) . . ?
O4 Zn4 O3 147.50(11) . . ?
N1 Zn4 O3 80.63(11) . . ?
O5 Zn4 Zn1 40.01(8) . . ?
O1 Zn4 Zn1 114.05(8) . . ?
O4 Zn4 Zn1 38.84(8) . . ?
N1 Zn4 Zn1 128.56(10) . . ?
O3 Zn4 Zn1 126.93(7) . . ?
O5 Zn4 Zn3 94.81(8) . . ?
O1 Zn4 Zn3 23.99(8) . . ?
O4 Zn4 Zn3 92.38(8) . . ?
N1 Zn4 Zn3 114.70(8) . . ?
O3 Zn4 Zn3 119.30(8) . . ?
Zn1 Zn4 Zn3 90.08(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6W H6WC O24 1.07(10) 1.91(9) 2.608(7) 120(7) 1_655
O6W H6WC Cl2 1.07(10) 2.71(10) 3.572(7) 137(7) 1_655
O6W H6WB O3 0.65(10) 2.12(11) 2.508(7) 119(11) .

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.085