Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global
_publ_contact_author_email       chyan@chem.pku.edu.cn

_publ_contact_author_name        'Prof. Chun-Hua Yan'
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_publ_contact_author_address     
;
State Key Lab of Rare Earth Materials Chemistry and Applications &
PKU-HKU Joint Lab on Rare Earth Materials and Bioinorganic Chemistry,
College of Chemistry and Molecular Engineering,
Peking University,
Beijing 100871,
China
;
_publ_contact_author_phone       86-(10)-62754179
_publ_contact_author_fax         86-(10)-62754179

_publ_section_title              
;
Self-assembly of molecular squares based on easy-to-prepared bifunctional
schiff base ligands
;

loop_
_publ_author_name
'Chun-Hua Yan'
'En-Qing Gao'
'Zheng He'
'Cheng He'
'Yuan Liu'
;
Zhe-Ming Wang
;

## Crystallographic Data of Complex 1

data_1
_database_code_depnum_ccdc_archive 'CCDC 225096'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H108 F30 N33 O19 P5 Zn4'
_chemical_formula_weight         3134.58

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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                   34.746(7)
_cell_length_b                   25.078(5)
_cell_length_c                   21.379(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.67(3)
_cell_angle_gamma                90.00
_cell_volume                     16187(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    82493
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      22.99

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6368
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'

_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  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 0.76
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            82493
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1705
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         22.99
_reflns_number_total             11132
_reflns_number_gt                4625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_publ_section_references         
;
collect:
"Collect" data collection software, Nonius B.V., Delft, The Netherlands, 1998.

HKL Scalepack & HKL Denzo:
Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected
in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular
Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet,
Eds., Academic Press, London.

absorption correction:
R.H. Blessing (1995) Acta Cryst. A51, 33-37.
R.H. Blessing (1997) J.Appl. Cryst. 30, 421-426.

maXus:
S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland
maXus: a computer program for the solution and refinement of crystal
structures from diffraction data, University of Glasgow, Scotland, UK,
Nonius BV, Delft, The Netherlands and MacScience Co. Ltd., Yokohama,
Japan (1998).

Sheldrick, G. M. (1998). SHELXTL Version 5.1. Bruker Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (1997). SHELX-97. PC Version. University of Goettingen,
Germany.
;

_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.

We had great difficulty in modeling those disordered anions and solvents
during structure refinements and many restraints were set for the
refinement stability. These included the geometrical restraints by
DFIX/AFIX, restraints on anisotropic  displacement parameters by SIMU, and
some presumed partial occupancies. The final anion-solvent models include,
for 1, 5 PF6-, 3 NO3-, c.a. 6 CH3CN, 1 C6H6 and 2 H2O per square, and
for 2, 6 PF6-, 2 NO3-, c.a. 8 CH3CN/CH3OH, 2.5 C6H6, some H2O per square.
Although the structure refinements converge, the molecular geometries of
some solvents and anions and some intermolecular contacts are still not
so reasonable and the models of anions and solvents (mainly water,
acetonitrile and methanol) still remain some uncertainty,
especially for 2.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] 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         11132
_refine_ls_number_parameters     992
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.2029
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.002
_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 0.5000 0.12205(4) 0.2500 0.0529(4) Uani 1 2 d S . .
Zn2 Zn 0.71796(3) 0.45236(4) 0.59611(5) 0.0709(3) Uani 1 1 d . . .
Zn3 Zn 0.5000 0.77809(5) 0.2500 0.0726(4) Uani 1 2 d S . .
C1 C 0.4347(3) 0.0271(3) 0.1878(4) 0.071(2) Uani 1 1 d . . .
H1 H 0.4440 0.0250 0.1539 0.085 Uiso 1 1 calc R . .
C2 C 0.4037(3) -0.0087(3) 0.1844(4) 0.089(3) Uani 1 1 d . . .
H2 H 0.3915 -0.0335 0.1472 0.107 Uiso 1 1 calc R . .
C3 C 0.3907(3) -0.0081(4) 0.2353(4) 0.084(3) Uani 1 1 d . . .
H3 H 0.3705 -0.0328 0.2344 0.101 Uiso 1 1 calc R . .
C4 C 0.4086(3) 0.0300(4) 0.2871(4) 0.077(2) Uani 1 1 d . . .
H4 H 0.4003 0.0322 0.3222 0.092 Uiso 1 1 calc R . .
C5 C 0.4390(2) 0.0653(3) 0.2877(3) 0.0552(18) Uani 1 1 d . . .
C6 C 0.4602(3) 0.1078(3) 0.3432(4) 0.064(2) Uani 1 1 d . . .
C7 C 0.4477(3) 0.1142(4) 0.4019(4) 0.099(3) Uani 1 1 d . . .
H7A H 0.4639 0.1434 0.4326 0.148 Uiso 1 1 calc R . .
H7B H 0.4548 0.0820 0.4298 0.148 Uiso 1 1 calc R . .
H7C H 0.4165 0.1211 0.3801 0.148 Uiso 1 1 calc R . .
C8 C 0.5439(3) 0.1962(3) 0.3700(4) 0.0587(19) Uani 1 1 d . . .
C9 C 0.5730(2) 0.2390(3) 0.4192(4) 0.062(2) Uani 1 1 d . . .
C10 C 0.5779(3) 0.2470(4) 0.4862(4) 0.095(3) Uani 1 1 d . . .
H10 H 0.5637 0.2248 0.5034 0.114 Uiso 1 1 calc R . .
C11 C 0.6041(3) 0.2882(4) 0.5275(4) 0.097(3) Uani 1 1 d . . .
H11 H 0.6065 0.2943 0.5722 0.117 Uiso 1 1 calc R . .
C12 C 0.6265(2) 0.3203(3) 0.5058(4) 0.0601(19) Uani 1 1 d . . .
C13 C 0.6223(3) 0.3118(4) 0.4417(5) 0.093(3) Uani 1 1 d . . .
H13 H 0.6371 0.3340 0.4258 0.111 Uiso 1 1 calc R . .
C14 C 0.5962(3) 0.2704(4) 0.3973(5) 0.099(3) Uani 1 1 d . . .
H14 H 0.5946 0.2642 0.3532 0.119 Uiso 1 1 calc R . .
C15 C 0.6554(3) 0.3663(3) 0.5472(4) 0.062(2) Uani 1 1 d . . .
C16 C 0.6812(3) 0.4503(4) 0.6922(5) 0.082(2) Uani 1 1 d . . .
C17 C 0.6534(4) 0.4401(4) 0.7256(6) 0.137(4) Uani 1 1 d . . .
H17A H 0.6348 0.4097 0.7032 0.205 Uiso 1 1 calc R . .
H17B H 0.6352 0.4707 0.7193 0.205 Uiso 1 1 calc R . .
H17C H 0.6720 0.4332 0.7761 0.205 Uiso 1 1 calc R . .
C18 C 0.7137(3) 0.4963(3) 0.7180(5) 0.088(3) Uani 1 1 d . . .
C19 C 0.7189(3) 0.5299(4) 0.7746(5) 0.121(4) Uani 1 1 d . . .
H19 H 0.7033 0.5233 0.7987 0.145 Uiso 1 1 calc R . .
C20 C 0.7479(4) 0.5731(4) 0.7939(6) 0.130(4) Uani 1 1 d . . .
H20 H 0.7511 0.5966 0.8297 0.156 Uiso 1 1 calc R . .
C21 C 0.7710(4) 0.5801(4) 0.7598(6) 0.116(3) Uani 1 1 d . . .
H21 H 0.7915 0.6075 0.7733 0.139 Uiso 1 1 calc R . .
C22 C 0.7639(3) 0.5448(4) 0.7019(5) 0.101(3) Uani 1 1 d . . .
H22 H 0.7795 0.5502 0.6776 0.121 Uiso 1 1 calc R . .
C23 C 0.7910(3) 0.3706(4) 0.6824(6) 0.097(3) Uani 1 1 d . . .
H23 H 0.7742 0.3633 0.7044 0.117 Uiso 1 1 calc R . .
C24 C 0.8300(4) 0.3419(4) 0.7047(6) 0.109(3) Uani 1 1 d . . .
H24 H 0.8402 0.3177 0.7426 0.131 Uiso 1 1 calc R . .
C25 C 0.8523(3) 0.3505(4) 0.6691(6) 0.099(3) Uani 1 1 d . . .
H25 H 0.8774 0.3304 0.6802 0.118 Uiso 1 1 calc R . .
C26 C 0.8386(3) 0.3880(5) 0.6177(6) 0.102(3) Uani 1 1 d . . .
H26 H 0.8546 0.3949 0.5943 0.122 Uiso 1 1 calc R . .
C27 C 0.7991(3) 0.4172(4) 0.5995(5) 0.080(2) Uani 1 1 d . . .
C28 C 0.7800(3) 0.4586(4) 0.5417(5) 0.086(3) Uani 1 1 d . . .
C29 C 0.7987(3) 0.4712(5) 0.4941(6) 0.149(5) Uani 1 1 d . . .
H29A H 0.7815 0.4990 0.4610 0.223 Uiso 1 1 calc R . .
H29B H 0.7979 0.4399 0.4676 0.223 Uiso 1 1 calc R . .
H29C H 0.8288 0.4829 0.5228 0.223 Uiso 1 1 calc R . .
C30 C 0.6841(3) 0.5357(4) 0.4858(5) 0.078(2) Uani 1 1 d . . .
C31 C 0.6585(3) 0.5796(4) 0.4395(5) 0.083(2) Uani 1 1 d . . .
C32 C 0.6773(3) 0.6231(4) 0.4255(5) 0.104(3) Uani 1 1 d . . .
H32 H 0.7077 0.6241 0.4424 0.125 Uiso 1 1 calc R . .
C33 C 0.6509(3) 0.6648(4) 0.3866(5) 0.112(3) Uani 1 1 d . . .
H33 H 0.6638 0.6942 0.3776 0.134 Uiso 1 1 calc R . .
C34 C 0.6057(3) 0.6643(4) 0.3601(4) 0.080(2) Uani 1 1 d . . .
C35 C 0.5878(3) 0.6222(4) 0.3739(5) 0.101(3) Uani 1 1 d . . .
H35 H 0.5575 0.6222 0.3577 0.121 Uiso 1 1 calc R . .
C36 C 0.6127(3) 0.5786(4) 0.4117(5) 0.109(3) Uani 1 1 d . . .
H36 H 0.5991 0.5489 0.4185 0.131 Uiso 1 1 calc R . .
C37 C 0.5761(3) 0.7092(3) 0.3186(5) 0.075(2) Uani 1 1 d . . .
C38 C 0.5623(3) 0.8118(4) 0.1994(4) 0.080(2) Uani 1 1 d . . .
C39 C 0.6004(3) 0.8138(4) 0.1857(5) 0.106(3) Uani 1 1 d . . .
H39A H 0.6216 0.7870 0.2140 0.159 Uiso 1 1 calc R . .
H39B H 0.6140 0.8483 0.1987 0.159 Uiso 1 1 calc R . .
H39C H 0.5900 0.8073 0.1356 0.159 Uiso 1 1 calc R . .
C40 C 0.5241(3) 0.8489(3) 0.1628(4) 0.074(2) Uani 1 1 d . . .
C41 C 0.5250(3) 0.8921(4) 0.1250(5) 0.092(3) Uani 1 1 d . . .
H41 H 0.5503 0.9013 0.1230 0.111 Uiso 1 1 calc R . .
C42 C 0.4863(4) 0.9219(4) 0.0896(5) 0.100(3) Uani 1 1 d . . .
H42 H 0.4853 0.9511 0.0620 0.120 Uiso 1 1 calc R . .
C43 C 0.4509(3) 0.9094(4) 0.0945(5) 0.092(3) Uani 1 1 d . . .
H43 H 0.4249 0.9292 0.0706 0.110 Uiso 1 1 calc R . .
C44 C 0.4537(3) 0.8673(4) 0.1352(5) 0.089(3) Uani 1 1 d . . .
H44 H 0.4290 0.8587 0.1391 0.107 Uiso 1 1 calc R . .
N1 N 0.45156(18) 0.0647(2) 0.2381(3) 0.0550(15) Uani 1 1 d . . .
N2 N 0.48868(19) 0.1350(2) 0.3366(3) 0.0567(15) Uani 1 1 d . . .
N3 N 0.5130(2) 0.1754(2) 0.3823(3) 0.0644(17) Uani 1 1 d . . .
H3A H 0.5086 0.1864 0.4164 0.077 Uiso 1 1 calc R . .
N4 N 0.6538(2) 0.3834(3) 0.6068(3) 0.0789(19) Uani 1 1 d . . .
H4A H 0.6375 0.3688 0.6218 0.095 Uiso 1 1 calc R . .
N5 N 0.6808(2) 0.4261(3) 0.6399(4) 0.0723(18) Uani 1 1 d . . .
N6 N 0.7352(2) 0.5046(3) 0.6828(4) 0.0809(19) Uani 1 1 d . . .
N7 N 0.7766(2) 0.4073(3) 0.6322(4) 0.0798(19) Uani 1 1 d . . .
N8 N 0.7460(2) 0.4818(3) 0.5377(3) 0.0742(18) Uani 1 1 d . . .
N9 N 0.7229(2) 0.5216(3) 0.4903(4) 0.084(2) Uani 1 1 d . . .
H9 H 0.7325 0.5368 0.4646 0.101 Uiso 1 1 calc R . .
N10 N 0.5867(2) 0.7399(3) 0.2785(4) 0.084(2) Uani 1 1 d . . .
H10A H 0.6107 0.7353 0.2767 0.100 Uiso 1 1 calc R . .
N11 N 0.5578(2) 0.7781(3) 0.2414(4) 0.0758(18) Uani 1 1 d . . .
N12 N 0.4893(3) 0.8371(3) 0.1702(3) 0.0753(18) Uani 1 1 d . . .
O1 O 0.54904(15) 0.18025(18) 0.3199(2) 0.0623(13) Uani 1 1 d . . .
O2 O 0.67771(18) 0.3894(2) 0.5278(3) 0.0765(15) Uani 1 1 d . . .
O3 O 0.67196(16) 0.5110(2) 0.5231(3) 0.0860(16) Uani 1 1 d . . .
O4 O 0.5418(2) 0.7165(2) 0.3202(3) 0.0842(16) Uani 1 1 d . . .
P1 P 0.58906(8) 0.93836(10) 0.01867(14) 0.0872(8) Uani 1 1 d D . .
F11 F 0.56811(17) 0.88519(18) 0.0285(2) 0.1088(17) Uani 1 1 d D . .
F12 F 0.60726(16) 0.9894(2) 0.0012(3) 0.135(2) Uani 1 1 d D . .
F13 F 0.6347(2) 0.9223(3) 0.0761(4) 0.235(5) Uani 1 1 d D . .
F14 F 0.54286(18) 0.9516(2) -0.0503(3) 0.138(2) Uani 1 1 d D . .
F15 F 0.5984(2) 0.9064(2) -0.0382(4) 0.164(3) Uani 1 1 d D . .
F16 F 0.5734(3) 0.9704(2) 0.0615(4) 0.193(4) Uani 1 1 d D . .
P2 P 0.32364(11) -0.13890(14) 0.0962(2) 0.1347(12) Uani 1 1 d D . .
F21 F 0.2816(2) -0.1510(3) 0.0275(4) 0.260(5) Uani 1 1 d D . .
F22 F 0.36810(18) -0.1267(2) 0.1669(3) 0.134(2) Uani 1 1 d D . .
F23 F 0.34545(19) -0.1161(3) 0.0527(3) 0.159(2) Uani 1 1 d D . .
F24 F 0.3031(3) -0.1546(4) 0.1443(5) 0.250(5) Uani 1 1 d D . .
F25 F 0.3398(3) -0.1952(3) 0.0986(5) 0.298(7) Uani 1 1 d D . .
F26 F 0.3086(2) -0.0793(3) 0.0983(4) 0.173(3) Uani 1 1 d D . .
N21 N 0.6727(6) 0.6941(5) 0.2430(7) 0.218(10) Uani 1 1 d D . .
O21 O 0.6785(3) 0.7281(4) 0.2924(5) 0.169(3) Uani 1 1 d D . .
O22 O 0.6324(5) 0.6844(5) 0.1910(5) 0.214(6) Uani 1 1 d D . .
O23 O 0.7088(3) 0.6702(5) 0.2519(5) 0.199(5) Uani 1 1 d D . .
C201 C 0.7479(9) 0.8149(7) 0.0643(10) 0.180(11) Uani 0.50 1 d PGU . .
C202 C 0.7034(7) 0.8108(7) 0.0532(9) 0.203(14) Uani 0.50 1 d PGU . .
C203 C 0.6965(6) 0.7957(6) 0.1122(14) 0.160(10) Uani 0.50 1 d PGU . .
C204 C 0.7341(9) 0.7847(6) 0.1825(11) 0.157(9) Uani 0.50 1 d PGU . .
C205 C 0.7786(7) 0.7888(7) 0.1936(9) 0.165(10) Uani 0.50 1 d PGU . .
C206 C 0.7856(6) 0.8039(8) 0.1346(13) 0.183(10) Uani 0.50 1 d PGU . .
N41 N 0.7504(4) 0.5717(5) 0.3919(6) 0.157(4) Uani 1 1 d DU . .
C401 C 0.7807(6) 0.5784(8) 0.3853(9) 0.195(7) Uani 1 1 d DU . .
C402 C 0.8121(8) 0.5884(13) 0.3630(13) 0.362(15) Uani 1 1 d DU . .
N51 N 0.4915(4) 0.2239(5) 0.4960(8) 0.209(6) Uani 1 1 d DU . .
C501 C 0.4673(6) 0.2442(8) 0.5088(10) 0.246(9) Uani 1 1 d DU . .
C502 C 0.4328(7) 0.2747(11) 0.5076(11) 0.344(14) Uani 1 1 d DU . .
N61 N 0.7823(11) 0.762(2) 0.416(2) 0.33(2) Uani 0.50 1 d PDU . .
C601 C 0.8006(16) 0.738(2) 0.391(3) 0.43(4) Uani 0.50 1 d PDU . .
C602 C 0.8264(14) 0.7064(17) 0.370(2) 0.24(2) Uani 0.50 1 d PDU . .
N71 N 0.6045(12) 0.5730(18) 0.595(3) 0.35(3) Uani 0.50 1 d PDU . .
C701 C 0.6338(14) 0.5963(15) 0.5956(19) 0.20(2) Uani 0.50 1 d PDU . .
C702 C 0.6668(12) 0.6346(15) 0.6125(16) 0.199(18) Uani 0.50 1 d PDU . .
P3 P 0.4284(4) 0.2870(5) 0.3151(4) 0.204(5) Uani 0.50 1 d PDU . .
F31 F 0.3918(6) 0.2889(11) 0.3376(11) 0.346(14) Uani 0.50 1 d PDU . .
F32 F 0.4646(5) 0.2892(8) 0.2939(7) 0.266(11) Uani 0.50 1 d PDU . .
F33 F 0.3921(6) 0.3030(10) 0.2392(7) 0.393(18) Uani 0.50 1 d PDU . .
F34 F 0.4645(5) 0.2749(9) 0.3940(6) 0.288(11) Uani 0.50 1 d PDU . .
F35 F 0.4209(5) 0.2301(6) 0.2975(9) 0.209(8) Uani 0.50 1 d PDU . .
F36 F 0.4361(10) 0.3490(6) 0.3338(14) 0.47(2) Uani 0.50 1 d PDU . .
N31 N 0.6192(11) 0.4380(15) 0.3236(12) 0.304(18) Uani 0.50 1 d PDU . .
O31 O 0.6621(10) 0.4473(15) 0.3598(13) 0.34(2) Uani 0.50 1 d PDU . .
O32 O 0.5977(11) 0.4357(9) 0.3578(16) 0.45(3) Uani 0.50 1 d PDU . .
O33 O 0.5989(13) 0.4421(11) 0.2528(13) 0.52(3) Uani 0.50 1 d PDU . .
O200 O 0.4665(5) 0.6502(14) 0.3678(13) 0.311(18) Uani 0.50 1 d P . .
O300 O 0.4793(8) 0.5435(18) 0.3314(18) 0.41(3) Uani 0.50 1 d P . .

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
Zn1 0.0670(8) 0.0489(8) 0.0430(6) 0.000 0.0273(6) 0.000
Zn2 0.0699(6) 0.0597(6) 0.0859(6) -0.0060(5) 0.0408(5) -0.0050(5)
Zn3 0.0823(9) 0.0619(9) 0.0773(9) 0.000 0.0422(7) 0.000
C1 0.091(6) 0.059(5) 0.066(5) -0.005(5) 0.041(5) -0.015(5)
C2 0.107(7) 0.082(7) 0.079(6) -0.037(5) 0.046(5) -0.043(6)
C3 0.097(6) 0.087(7) 0.071(5) -0.017(5) 0.044(5) -0.033(5)
C4 0.096(6) 0.085(6) 0.061(5) -0.007(5) 0.048(5) -0.016(5)
C5 0.066(5) 0.051(5) 0.049(4) -0.003(4) 0.029(4) -0.009(4)
C6 0.071(5) 0.072(6) 0.054(5) -0.005(4) 0.034(4) -0.011(4)
C7 0.121(7) 0.124(8) 0.070(5) -0.036(5) 0.060(5) -0.030(6)
C8 0.082(6) 0.044(5) 0.050(5) -0.006(4) 0.033(4) 0.002(4)
C9 0.074(5) 0.056(5) 0.052(5) -0.007(4) 0.029(4) -0.002(4)
C10 0.133(7) 0.099(7) 0.073(6) -0.038(5) 0.066(6) -0.061(6)
C11 0.143(8) 0.095(7) 0.066(5) -0.031(5) 0.061(6) -0.052(6)
C12 0.075(5) 0.052(5) 0.054(5) -0.012(4) 0.032(4) -0.014(4)
C13 0.123(7) 0.099(7) 0.082(6) -0.039(6) 0.071(6) -0.057(6)
C14 0.144(8) 0.099(7) 0.090(6) -0.034(6) 0.085(6) -0.054(7)
C15 0.074(5) 0.058(6) 0.055(5) -0.001(4) 0.032(4) 0.007(4)
C16 0.101(6) 0.070(6) 0.092(6) -0.005(5) 0.060(6) -0.012(5)
C17 0.156(9) 0.157(11) 0.131(8) -0.058(8) 0.097(8) -0.054(8)
C18 0.109(7) 0.067(6) 0.085(6) -0.019(5) 0.045(6) -0.014(5)
C19 0.143(9) 0.115(9) 0.109(7) -0.057(7) 0.066(7) -0.043(7)
C20 0.179(12) 0.088(8) 0.142(10) -0.050(7) 0.094(9) -0.042(8)
C21 0.134(9) 0.073(7) 0.118(8) -0.030(7) 0.046(7) -0.026(6)
C22 0.107(7) 0.070(7) 0.117(8) -0.002(6) 0.050(6) -0.015(6)
C23 0.078(7) 0.071(7) 0.138(8) 0.014(6) 0.050(6) 0.017(5)
C24 0.103(8) 0.088(8) 0.114(8) 0.012(6) 0.037(7) 0.002(7)
C25 0.085(7) 0.089(8) 0.110(8) 0.013(6) 0.039(7) 0.027(6)
C26 0.086(7) 0.108(8) 0.117(8) -0.038(7) 0.055(6) -0.002(6)
C27 0.069(6) 0.092(7) 0.086(6) -0.009(5) 0.043(5) 0.009(5)
C28 0.083(6) 0.101(8) 0.080(6) 0.002(5) 0.044(5) 0.003(6)
C29 0.145(9) 0.202(12) 0.151(9) 0.061(9) 0.113(8) 0.073(9)
C30 0.069(6) 0.070(7) 0.093(6) 0.009(5) 0.039(5) -0.005(5)
C31 0.063(6) 0.069(6) 0.107(7) 0.015(5) 0.035(5) 0.010(5)
C32 0.080(6) 0.093(8) 0.141(8) 0.041(7) 0.055(6) 0.005(6)
C33 0.081(7) 0.122(9) 0.131(8) 0.064(7) 0.053(6) 0.004(6)
C34 0.089(7) 0.068(6) 0.081(6) 0.016(5) 0.040(5) 0.001(6)
C35 0.075(6) 0.092(8) 0.133(8) 0.041(7) 0.049(6) 0.005(6)
C36 0.088(7) 0.095(8) 0.135(8) 0.033(7) 0.047(6) -0.010(6)
C37 0.065(6) 0.066(6) 0.079(6) -0.003(5) 0.026(5) 0.001(5)
C38 0.107(7) 0.081(7) 0.064(5) 0.003(5) 0.051(5) 0.002(6)
C39 0.118(7) 0.124(8) 0.115(7) 0.038(6) 0.088(6) 0.028(6)
C40 0.111(7) 0.058(6) 0.062(5) 0.001(5) 0.050(5) 0.019(6)
C41 0.128(8) 0.071(7) 0.101(7) 0.019(6) 0.074(6) 0.028(6)
C42 0.164(10) 0.072(7) 0.089(7) 0.012(5) 0.081(7) 0.024(8)
C43 0.109(8) 0.089(8) 0.095(7) 0.008(6) 0.064(6) 0.027(6)
C44 0.114(8) 0.081(7) 0.094(6) 0.025(6) 0.068(6) 0.027(6)
N1 0.074(4) 0.047(4) 0.044(3) -0.003(3) 0.029(3) -0.005(3)
N2 0.069(4) 0.060(4) 0.042(3) -0.012(3) 0.028(3) -0.013(3)
N3 0.087(4) 0.069(5) 0.048(3) -0.015(3) 0.043(4) -0.015(4)
N4 0.081(4) 0.072(5) 0.085(5) -0.019(4) 0.043(4) -0.027(4)
N5 0.091(5) 0.049(4) 0.077(4) -0.021(4) 0.041(4) -0.014(4)
N6 0.082(5) 0.062(5) 0.101(5) -0.013(4) 0.046(4) -0.017(4)
N7 0.076(5) 0.069(5) 0.085(5) 0.003(4) 0.033(4) 0.007(4)
N8 0.072(5) 0.072(5) 0.078(4) 0.003(4) 0.037(4) 0.011(4)
N9 0.082(5) 0.089(6) 0.096(5) 0.022(4) 0.056(4) 0.008(4)
N10 0.101(5) 0.077(5) 0.094(5) 0.024(4) 0.064(5) 0.012(5)
N11 0.094(5) 0.064(5) 0.082(5) 0.010(4) 0.054(4) 0.018(4)
N12 0.092(5) 0.070(5) 0.074(4) 0.008(4) 0.050(4) 0.017(4)
O1 0.082(3) 0.053(3) 0.052(3) -0.010(2) 0.034(3) -0.010(2)
O2 0.099(4) 0.068(4) 0.070(3) -0.014(3) 0.047(3) -0.029(3)
O3 0.070(3) 0.071(4) 0.121(5) 0.017(4) 0.050(3) 0.009(3)
O4 0.078(4) 0.069(4) 0.098(4) 0.019(3) 0.038(4) 0.000(3)
P1 0.1022(19) 0.0760(19) 0.1014(18) 0.0171(15) 0.0640(17) 0.0095(14)
F11 0.186(5) 0.078(3) 0.105(3) -0.006(3) 0.104(4) -0.020(3)
F12 0.127(4) 0.100(4) 0.197(5) 0.056(4) 0.094(4) 0.005(3)
F13 0.177(7) 0.136(6) 0.211(7) 0.071(6) -0.043(6) -0.009(5)
F14 0.142(5) 0.098(4) 0.138(5) 0.002(3) 0.043(4) -0.002(4)
F15 0.239(7) 0.136(6) 0.218(7) 0.006(5) 0.190(6) 0.004(5)
F16 0.375(11) 0.115(5) 0.228(7) -0.083(5) 0.257(8) -0.097(6)
P2 0.111(2) 0.091(3) 0.168(3) -0.003(2) 0.043(3) -0.025(2)
F21 0.150(6) 0.216(9) 0.246(9) 0.005(7) -0.030(6) -0.067(6)
F22 0.141(5) 0.113(5) 0.133(4) 0.001(4) 0.056(4) -0.024(4)
F23 0.142(5) 0.185(7) 0.147(5) -0.004(5) 0.071(5) -0.008(5)
F24 0.201(8) 0.217(10) 0.363(13) 0.078(9) 0.164(9) -0.025(7)
F25 0.286(10) 0.074(5) 0.273(9) -0.050(6) -0.061(8) 0.030(6)
F26 0.176(6) 0.129(6) 0.230(7) 0.014(5) 0.114(6) 0.031(5)
N21 0.48(3) 0.125(10) 0.140(12) 0.028(10) 0.220(17) 0.112(16)
O21 0.197(8) 0.167(8) 0.153(7) 0.001(6) 0.094(6) 0.027(6)
O22 0.382(17) 0.156(9) 0.091(6) 0.028(7) 0.107(8) 0.095(10)
O23 0.176(8) 0.226(11) 0.175(8) -0.066(8) 0.072(7) 0.041(7)
C201 0.21(2) 0.155(19) 0.110(16) 0.026(15) 0.031(17) 0.086(19)
C202 0.24(2) 0.107(17) 0.105(16) 0.005(14) -0.034(18) -0.036(19)
C203 0.21(2) 0.074(14) 0.157(19) -0.061(15) 0.057(17) -0.080(14)
C204 0.26(2) 0.066(13) 0.157(18) 0.002(13) 0.114(18) -0.032(17)
C205 0.23(2) 0.127(17) 0.143(17) 0.026(14) 0.099(17) 0.109(17)
C206 0.18(2) 0.17(2) 0.22(2) 0.003(19) 0.116(18) 0.080(17)
N41 0.170(11) 0.171(10) 0.165(9) 0.022(7) 0.110(9) -0.015(9)
C401 0.199(18) 0.202(16) 0.186(15) 0.024(12) 0.098(14) -0.017(15)
C402 0.39(3) 0.51(4) 0.29(2) 0.09(2) 0.24(2) -0.06(3)
N51 0.187(11) 0.150(11) 0.309(16) -0.111(10) 0.137(11) -0.009(8)
C501 0.29(2) 0.230(19) 0.231(16) -0.051(14) 0.137(16) 0.111(16)
C502 0.36(3) 0.41(3) 0.26(2) 0.03(2) 0.15(2) 0.23(2)
N61 0.16(2) 0.45(5) 0.31(3) -0.05(3) 0.07(2) 0.15(3)
C601 0.31(5) 0.31(6) 0.30(5) 0.08(4) -0.15(4) -0.09(5)
C602 0.28(4) 0.27(5) 0.14(2) 0.02(3) 0.08(3) -0.07(4)
N71 0.20(4) 0.38(5) 0.40(4) 0.00(4) 0.10(4) 0.09(4)
C701 0.18(4) 0.28(5) 0.14(2) -0.02(3) 0.07(3) 0.14(3)
C702 0.19(3) 0.25(4) 0.12(2) 0.09(2) 0.05(2) 0.15(3)
P3 0.244(11) 0.244(12) 0.108(6) 0.037(7) 0.075(7) 0.100(10)
F31 0.39(3) 0.45(4) 0.31(3) 0.03(2) 0.26(2) 0.15(3)
F32 0.247(19) 0.38(3) 0.138(12) 0.016(15) 0.073(13) 0.15(2)
F33 0.33(3) 0.58(4) 0.166(16) 0.04(2) 0.049(17) 0.26(3)
F34 0.250(19) 0.46(3) 0.139(13) 0.022(17) 0.083(13) 0.12(2)
F35 0.167(12) 0.192(16) 0.268(19) -0.116(15) 0.109(13) -0.051(12)
F36 0.65(5) 0.24(3) 0.40(4) -0.02(3) 0.17(4) -0.04(4)
N31 0.71(5) 0.18(2) 0.19(2) -0.04(2) 0.36(3) -0.09(3)
O31 0.59(5) 0.35(4) 0.24(3) -0.15(2) 0.33(3) -0.20(4)
O32 0.85(7) 0.112(19) 0.26(3) 0.01(2) 0.19(4) 0.14(3)
O33 0.59(5) 0.11(2) 0.57(6) -0.01(3) 0.08(5) -0.07(3)
O200 0.082(11) 0.53(5) 0.32(3) 0.25(3) 0.104(14) 0.076(18)
O300 0.147(17) 0.57(7) 0.35(4) 0.04(4) 0.00(2) -0.19(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.099(5) . ?
Zn1 N2 2.099(5) 2_655 ?
Zn1 N1 2.132(6) . ?
Zn1 N1 2.132(6) 2_655 ?
Zn1 O1 2.178(4) . ?
Zn1 O1 2.178(4) 2_655 ?
Zn2 N5 2.044(7) . ?
Zn2 N8 2.064(7) . ?
Zn2 N6 2.099(7) . ?
Zn2 N7 2.113(7) . ?
Zn2 O2 2.136(5) . ?
Zn2 O3 2.164(5) . ?
Zn3 N11 2.106(7) 2_655 ?
Zn3 N11 2.106(7) . ?
Zn3 O4 2.143(5) . ?
Zn3 O4 2.143(5) 2_655 ?
Zn3 N12 2.148(7) 2_655 ?
Zn3 N12 2.148(7) . ?
C1 N1 1.328(8) . ?
C1 C2 1.374(10) . ?
C2 C3 1.370(10) . ?
C3 C4 1.358(10) . ?
C4 C5 1.373(9) . ?
C5 N1 1.333(8) . ?
C5 C6 1.490(9) . ?
C6 N2 1.266(8) . ?
C6 C7 1.527(9) . ?
C8 O1 1.236(7) . ?
C8 N3 1.334(8) . ?
C8 C9 1.492(9) . ?
C9 C14 1.365(10) . ?
C9 C10 1.370(9) . ?
C10 C11 1.373(10) . ?
C11 C12 1.351(10) . ?
C12 C13 1.321(9) . ?
C12 C15 1.497(10) . ?
C13 C14 1.398(10) . ?
C15 O2 1.195(8) . ?
C15 N4 1.371(9) . ?
C16 N5 1.266(9) . ?
C16 C17 1.482(11) . ?
C16 C18 1.513(11) . ?
C18 N6 1.316(10) . ?
C18 C19 1.410(12) . ?
C19 C20 1.396(13) . ?
C20 C21 1.336(13) . ?
C21 C22 1.438(13) . ?
C22 N6 1.332(10) . ?
C23 N7 1.310(10) . ?
C23 C24 1.395(12) . ?
C24 C25 1.346(12) . ?
C25 C26 1.341(12) . ?
C26 C27 1.429(11) . ?
C27 N7 1.307(9) . ?
C27 C28 1.494(12) . ?
C28 N8 1.279(10) . ?
C28 C29 1.490(11) . ?
C30 O3 1.238(9) . ?
C30 N9 1.352(10) . ?
C30 C31 1.453(11) . ?
C31 C32 1.379(11) . ?
C31 C36 1.397(11) . ?
C32 C33 1.367(11) . ?
C33 C34 1.381(11) . ?
C34 C35 1.332(11) . ?
C34 C37 1.488(11) . ?
C35 C36 1.381(11) . ?
C37 O4 1.222(9) . ?
C37 N10 1.333(10) . ?
C38 N11 1.298(9) . ?
C38 C40 1.486(11) . ?
C38 C39 1.489(11) . ?
C40 N12 1.329(9) . ?
C40 C41 1.362(11) . ?
C41 C42 1.391(12) . ?
C42 C43 1.323(11) . ?
C43 C44 1.341(11) . ?
C44 N12 1.320(10) . ?
N2 N3 1.370(7) . ?
N4 N5 1.366(8) . ?
N8 N9 1.365(8) . ?
N10 N11 1.329(8) . ?
P1 F13 1.502(6) . ?
P1 F16 1.508(6) . ?
P1 F12 1.553(5) . ?
P1 F11 1.582(5) . ?
P1 F14 1.587(5) . ?
P1 F15 1.617(6) . ?
P2 F21 1.503(7) . ?
P2 F25 1.511(7) . ?
P2 F24 1.564(8) . ?
P2 F22 1.566(6) . ?
P2 F23 1.570(6) . ?
P2 F26 1.591(6) . ?
N21 O21 1.293(11) . ?
N21 O22 1.311(15) . ?
N21 O23 1.317(12) . ?
C201 C202 1.448(9) . ?
C201 C206 1.448(9) . ?
C202 C203 1.448(9) . ?
C203 C204 1.448(9) . ?
C204 C205 1.448(9) . ?
C205 C206 1.448(9) . ?
N41 C401 1.143(13) . ?
C401 C402 1.413(14) . ?
N51 C501 1.128(12) . ?
C501 C502 1.413(14) . ?
N61 C601 1.174(18) . ?
C601 C602 1.423(17) . ?
N71 C701 1.171(18) . ?
C701 C702 1.399(18) . ?
P3 F35 1.467(12) . ?
P3 F33 1.535(12) . ?
P3 F32 1.537(12) . ?
P3 F34 1.556(12) . ?
P3 F31 1.568(13) . ?
P3 F36 1.594(14) . ?
N31 O32 1.280(19) . ?
N31 O31 1.317(19) . ?
N31 O33 1.320(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 162.2(3) . 2_655 ?
N2 Zn1 N1 74.2(2) . . ?
N2 Zn1 N1 118.7(2) 2_655 . ?
N2 Zn1 N1 118.7(2) . 2_655 ?
N2 Zn1 N1 74.2(2) 2_655 2_655 ?
N1 Zn1 N1 95.1(3) . 2_655 ?
N2 Zn1 O1 73.5(2) . . ?
N2 Zn1 O1 94.4(2) 2_655 . ?
N1 Zn1 O1 146.9(2) . . ?
N1 Zn1 O1 93.85(19) 2_655 . ?
N2 Zn1 O1 94.4(2) . 2_655 ?
N2 Zn1 O1 73.5(2) 2_655 2_655 ?
N1 Zn1 O1 93.85(19) . 2_655 ?
N1 Zn1 O1 146.9(2) 2_655 2_655 ?
O1 Zn1 O1 95.9(2) . 2_655 ?
N5 Zn2 N8 170.9(3) . . ?
N5 Zn2 N6 76.5(3) . . ?
N8 Zn2 N6 107.2(3) . . ?
N5 Zn2 N7 112.0(3) . . ?
N8 Zn2 N7 75.7(3) . . ?
N6 Zn2 N7 102.0(3) . . ?
N5 Zn2 O2 74.1(2) . . ?
N8 Zn2 O2 101.4(2) . . ?
N6 Zn2 O2 150.3(3) . . ?
N7 Zn2 O2 92.3(2) . . ?
N5 Zn2 O3 98.1(2) . . ?
N8 Zn2 O3 73.9(3) . . ?
N6 Zn2 O3 90.0(2) . . ?
N7 Zn2 O3 149.4(3) . . ?
O2 Zn2 O3 90.5(2) . . ?
N11 Zn3 N11 179.9(4) 2_655 . ?
N11 Zn3 O4 106.5(2) 2_655 . ?
N11 Zn3 O4 73.5(3) . . ?
N11 Zn3 O4 73.5(3) 2_655 2_655 ?
N11 Zn3 O4 106.5(2) . 2_655 ?
O4 Zn3 O4 87.7(3) . 2_655 ?
N11 Zn3 N12 74.2(3) 2_655 2_655 ?
N11 Zn3 N12 105.7(3) . 2_655 ?
O4 Zn3 N12 98.6(2) . 2_655 ?
O4 Zn3 N12 147.6(3) 2_655 2_655 ?
N11 Zn3 N12 105.7(3) 2_655 . ?
N11 Zn3 N12 74.2(3) . . ?
O4 Zn3 N12 147.6(3) . . ?
O4 Zn3 N12 98.6(2) 2_655 . ?
N12 Zn3 N12 92.9(3) 2_655 . ?
N1 C1 C2 121.7(7) . . ?
C3 C2 C1 120.6(7) . . ?
C4 C3 C2 117.2(7) . . ?
C3 C4 C5 120.0(7) . . ?
N1 C5 C4 122.6(6) . . ?
N1 C5 C6 114.5(6) . . ?
C4 C5 C6 123.0(7) . . ?
N2 C6 C5 113.8(6) . . ?
N2 C6 C7 126.3(7) . . ?
C5 C6 C7 119.9(7) . . ?
O1 C8 N3 121.3(7) . . ?
O1 C8 C9 120.5(7) . . ?
N3 C8 C9 118.2(7) . . ?
C14 C9 C10 119.1(7) . . ?
C14 C9 C8 118.7(7) . . ?
C10 C9 C8 122.2(7) . . ?
C9 C10 C11 118.8(7) . . ?
C12 C11 C10 122.6(7) . . ?
C13 C12 C11 118.3(7) . . ?
C13 C12 C15 115.7(7) . . ?
C11 C12 C15 126.0(7) . . ?
C12 C13 C14 121.7(8) . . ?
C9 C14 C13 119.4(7) . . ?
O2 C15 N4 120.1(7) . . ?
O2 C15 C12 122.0(7) . . ?
N4 C15 C12 117.9(8) . . ?
N5 C16 C17 128.1(8) . . ?
N5 C16 C18 111.7(8) . . ?
C17 C16 C18 120.1(9) . . ?
N6 C18 C19 121.9(9) . . ?
N6 C18 C16 116.3(8) . . ?
C19 C18 C16 121.7(10) . . ?
C20 C19 C18 119.0(10) . . ?
C21 C20 C19 118.7(11) . . ?
C20 C21 C22 119.7(10) . . ?
N6 C22 C21 121.0(10) . . ?
N7 C23 C24 123.7(10) . . ?
C25 C24 C23 117.3(10) . . ?
C26 C25 C24 120.3(10) . . ?
C25 C26 C27 119.2(10) . . ?
N7 C27 C26 120.3(9) . . ?
N7 C27 C28 115.8(8) . . ?
C26 C27 C28 123.8(10) . . ?
N8 C28 C29 124.0(9) . . ?
N8 C28 C27 113.0(8) . . ?
C29 C28 C27 123.1(9) . . ?
O3 C30 N9 118.0(8) . . ?
O3 C30 C31 122.0(8) . . ?
N9 C30 C31 120.0(9) . . ?
C32 C31 C36 119.1(8) . . ?
C32 C31 C30 123.4(8) . . ?
C36 C31 C30 117.4(9) . . ?
C33 C32 C31 119.3(8) . . ?
C32 C33 C34 121.8(9) . . ?
C35 C34 C33 118.6(8) . . ?
C35 C34 C37 118.0(9) . . ?
C33 C34 C37 123.3(9) . . ?
C34 C35 C36 122.1(8) . . ?
C35 C36 C31 119.1(8) . . ?
O4 C37 N10 121.1(8) . . ?
O4 C37 C34 119.5(9) . . ?
N10 C37 C34 119.4(9) . . ?
N11 C38 C40 112.9(8) . . ?
N11 C38 C39 125.5(8) . . ?
C40 C38 C39 121.6(8) . . ?
N12 C40 C41 122.4(8) . . ?
N12 C40 C38 115.3(8) . . ?
C41 C40 C38 122.2(10) . . ?
C40 C41 C42 116.8(9) . . ?
C43 C42 C41 121.1(9) . . ?
C42 C43 C44 117.7(9) . . ?
N12 C44 C43 124.5(9) . . ?
C1 N1 C5 117.8(6) . . ?
C1 N1 Zn1 125.6(5) . . ?
C5 N1 Zn1 116.6(5) . . ?
C6 N2 N3 123.9(6) . . ?
C6 N2 Zn1 120.9(5) . . ?
N3 N2 Zn1 115.2(4) . . ?
C8 N3 N2 114.9(6) . . ?
N5 N4 C15 113.3(6) . . ?
C16 N5 N4 122.6(7) . . ?
C16 N5 Zn2 121.0(6) . . ?
N4 N5 Zn2 116.2(5) . . ?
C18 N6 C22 119.6(8) . . ?
C18 N6 Zn2 114.3(6) . . ?
C22 N6 Zn2 126.0(7) . . ?
C27 N7 C23 119.0(8) . . ?
C27 N7 Zn2 115.3(6) . . ?
C23 N7 Zn2 125.6(7) . . ?
C28 N8 N9 124.5(7) . . ?
C28 N8 Zn2 119.5(6) . . ?
N9 N8 Zn2 115.5(5) . . ?
C30 N9 N8 116.3(7) . . ?
N11 N10 C37 115.6(7) . . ?
C38 N11 N10 124.6(7) . . ?
C38 N11 Zn3 120.5(6) . . ?
N10 N11 Zn3 114.8(5) . . ?
C44 N12 C40 117.3(8) . . ?
C44 N12 Zn3 126.2(7) . . ?
C40 N12 Zn3 115.9(6) . . ?
C8 O1 Zn1 114.4(5) . . ?
C15 O2 Zn2 116.1(5) . . ?
C30 O3 Zn2 116.1(5) . . ?
C37 O4 Zn3 114.8(6) . . ?
F13 P1 F16 101.5(5) . . ?
F13 P1 F12 91.6(3) . . ?
F16 P1 F12 91.1(3) . . ?
F13 P1 F11 91.9(3) . . ?
F16 P1 F11 92.3(3) . . ?
F12 P1 F11 174.5(3) . . ?
F13 P1 F14 171.4(5) . . ?
F16 P1 F14 87.1(4) . . ?
F12 P1 F14 87.1(3) . . ?
F11 P1 F14 88.8(3) . . ?
F13 P1 F15 87.6(5) . . ?
F16 P1 F15 170.9(4) . . ?
F12 P1 F15 88.3(3) . . ?
F11 P1 F15 87.6(3) . . ?
F14 P1 F15 83.8(3) . . ?
F21 P2 F25 90.6(5) . . ?
F21 P2 F24 93.1(5) . . ?
F25 P2 F24 91.5(6) . . ?
F21 P2 F22 178.6(6) . . ?
F25 P2 F22 88.7(4) . . ?
F24 P2 F22 88.1(4) . . ?
F21 P2 F23 90.8(5) . . ?
F25 P2 F23 94.5(6) . . ?
F24 P2 F23 172.8(5) . . ?
F22 P2 F23 88.1(3) . . ?
F21 P2 F26 92.4(5) . . ?
F25 P2 F26 176.9(5) . . ?
F24 P2 F26 87.4(5) . . ?
F22 P2 F26 88.4(4) . . ?
F23 P2 F26 86.4(4) . . ?
O21 N21 O22 118.9(12) . . ?
O21 N21 O23 115.6(14) . . ?
O22 N21 O23 125.5(11) . . ?
C202 C201 C206 120.0 . . ?
C201 C202 C203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?
N41 C401 C402 169(2) . . ?
N51 C501 C502 166(2) . . ?
N61 C601 C602 173(6) . . ?
N71 C701 C702 161(4) . . ?
F35 P3 F33 91.9(10) . . ?
F35 P3 F32 91.5(9) . . ?
F33 P3 F32 92.4(9) . . ?
F35 P3 F34 91.9(9) . . ?
F33 P3 F34 175.8(11) . . ?
F32 P3 F34 89.2(8) . . ?
F35 P3 F31 92.3(10) . . ?
F33 P3 F31 87.2(9) . . ?
F32 P3 F31 176.2(12) . . ?
F34 P3 F31 90.9(8) . . ?
F35 P3 F36 179.6(15) . . ?
F33 P3 F36 87.7(10) . . ?
F32 P3 F36 88.7(11) . . ?
F34 P3 F36 88.5(10) . . ?
F31 P3 F36 87.5(9) . . ?
O32 N31 O31 119.0(18) . . ?
O32 N31 O33 122(2) . . ?
O31 N31 O33 117.8(18) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        22.99
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.086

#===END

## Crystallographic Data of Complex 2

data_2
_database_code_depnum_ccdc_archive 'CCDC 225097'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H125 F30 N30 O19 P5 Zn4'
_chemical_formula_weight         3217.78

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6(3)/mmc'

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

_cell_length_a                   39.488(6)
_cell_length_b                   39.488(6)
_cell_length_c                   25.498(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     34433(10)
_cell_formula_units_Z            12
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    61646
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      22.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             19704
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'

_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  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 0.76
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            61646
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         22.99
_reflns_number_total             8420
_reflns_number_gt                3844
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_publ_section_references         
;
collect:
"Collect" data collection software, Nonius B.V., Delft, The Netherlands, 1998.

HKL Scalepack & HKL Denzo:
Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected
in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular
Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet,
Eds., Academic Press, London.

absorption correction:
R.H. Blessing (1995) Acta Cryst. A51, 33-37.
R.H. Blessing (1997) J.Appl. Cryst. 30, 421-426.

maXus:
S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland
maXus: a computer program for the solution and refinement of crystal
structures from diffraction data", University of Glasgow, Scotland, UK,
Nonius BV, Delft, The Netherlands and MacScience Co. Ltd., Yokohama,
Japan (1998).

Sheldrick, G. M. (1998). SHELXTL Version 5.1. Bruker Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (1997). SHELX-97. PC Version. University of Goettingen,
Germany.
;

_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           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1579P)^2^+0.0000P] 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         8420
_refine_ls_number_parameters     595
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2542
_refine_ls_wR_factor_gt          0.2267
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.025
_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 0.32238(2) 0.89541(2) 0.41875(3) 0.0630(3) Uani 1 1 d . . .
C1 C 0.3047(2) 0.9057(2) 0.5332(3) 0.084(2) Uani 1 1 d . . .
H1 H 0.3001 0.9249 0.5198 0.101 Uiso 1 1 calc R . .
C2 C 0.2977(2) 0.8963(3) 0.5859(3) 0.091(2) Uani 1 1 d . . .
H2 H 0.2873 0.9080 0.6069 0.109 Uiso 1 1 calc R . .
C3 C 0.3063(2) 0.8697(2) 0.6065(3) 0.088(2) Uani 1 1 d . . .
H3 H 0.3022 0.8632 0.6419 0.106 Uiso 1 1 calc R . .
C4 C 0.3216(2) 0.8523(2) 0.5735(3) 0.079(2) Uani 1 1 d . . .
H4 H 0.3285 0.8346 0.5870 0.095 Uiso 1 1 calc R . .
C5 C 0.32642(19) 0.86157(18) 0.5202(2) 0.0613(17) Uani 1 1 d . . .
C6 C 0.33840(19) 0.84239(18) 0.4825(2) 0.0588(17) Uani 1 1 d . . .
C7 C 0.3494(3) 0.8131(2) 0.4980(3) 0.103(3) Uani 1 1 d . . .
H7A H 0.3567 0.8041 0.4674 0.154 Uiso 1 1 calc R . .
H7B H 0.3276 0.7914 0.5148 0.154 Uiso 1 1 calc R . .
H7C H 0.3711 0.8248 0.5219 0.154 Uiso 1 1 calc R . .
C8 C 0.3385(2) 0.8483(2) 0.3455(3) 0.0702(19) Uani 1 1 d . . .
C9 C 0.3414(2) 0.82917(19) 0.2975(2) 0.0685(19) Uani 1 1 d . . .
C10 C 0.3404(3) 0.7938(2) 0.2976(3) 0.092(2) Uani 1 1 d . . .
H10 H 0.3407 0.7821 0.3291 0.110 Uiso 1 1 calc R . .
C11 C 0.3390(4) 0.7755(3) 0.2500 0.108(4) Uani 1 2 d S . .
H11 H 0.3370 0.7511 0.2500 0.129 Uiso 1 2 calc SR . .
C12 C 0.3414(3) 0.8469(3) 0.2500 0.060(2) Uani 1 2 d S . .
H12 H 0.3414 0.8704 0.2500 0.073 Uiso 1 2 calc SR . .
C13 C 0.4087(3) 0.9596(2) 0.4291(3) 0.105(3) Uani 1 1 d . . .
H13 H 0.4113 0.9401 0.4458 0.126 Uiso 1 1 calc R . .
C14 C 0.4421(3) 0.9963(3) 0.4241(4) 0.124(3) Uani 1 1 d . . .
H14 H 0.4660 1.0016 0.4382 0.149 Uiso 1 1 calc R . .
C15 C 0.4380(3) 1.0242(3) 0.3973(4) 0.113(3) Uani 1 1 d . . .
H15 H 0.4595 1.0491 0.3923 0.135 Uiso 1 1 calc R . .
C16 C 0.4028(3) 1.0154(2) 0.3783(3) 0.090(2) Uani 1 1 d . . .
H16 H 0.3999 1.0338 0.3591 0.108 Uiso 1 1 calc R . .
C17 C 0.3701(2) 0.9780(2) 0.3877(3) 0.0703(19) Uani 1 1 d . . .
C18 C 0.3309(3) 0.9675(2) 0.3707(3) 0.079(2) Uani 1 1 d . . .
C19 C 0.3216(3) 0.9954(2) 0.3417(4) 0.127(3) Uani 1 1 d . . .
H19A H 0.2941 0.9826 0.3342 0.190 Uiso 1 1 calc R . .
H19B H 0.3361 1.0034 0.3095 0.190 Uiso 1 1 calc R . .
H19C H 0.3287 1.0180 0.3632 0.190 Uiso 1 1 calc R . .
C20 C 0.2447(2) 0.8787(2) 0.3908(3) 0.074(2) Uani 1 1 d . . .
C21 C 0.2012(2) 0.8596(2) 0.3836(3) 0.085(2) Uani 1 1 d . . .
C22 C 0.1814(3) 0.8794(3) 0.3771(5) 0.149(5) Uani 1 1 d . . .
H22 H 0.1950 0.9066 0.3758 0.179 Uiso 1 1 calc R . .
C23 C 0.1410(2) 0.8590(2) 0.3723(9) 0.188(9) Uani 1 2 d S . .
H23 H 0.1276 0.8724 0.3659 0.226 Uiso 1 2 calc SR . .
C24 C 0.18019(15) 0.81981(15) 0.3881(4) 0.069(3) Uani 1 2 d S . .
H24 H 0.1936 0.8064 0.3946 0.083 Uiso 1 2 calc SR . .
N1 N 0.31755(16) 0.88826(16) 0.5013(2) 0.0684(15) Uani 1 1 d . . .
N2 N 0.33793(15) 0.85264(14) 0.4355(2) 0.0594(14) Uani 1 1 d . . .
N3 N 0.34598(15) 0.83645(15) 0.3926(2) 0.0673(15) Uani 1 1 d . . .
H3A H 0.3548 0.8205 0.3951 0.081 Uiso 1 1 calc R . .
N4 N 0.37425(18) 0.95070(16) 0.4119(2) 0.0701(16) Uani 1 1 d . . .
N5 N 0.3051(2) 0.93206(17) 0.3833(2) 0.0723(16) Uani 1 1 d . . .
N6 N 0.26613(19) 0.91585(18) 0.3729(2) 0.0815(17) Uani 1 1 d . . .
H6 H 0.2562 0.9280 0.3567 0.098 Uiso 1 1 calc R . .
O1 O 0.32878(14) 0.87387(13) 0.34355(16) 0.0721(13) Uani 1 1 d . . .
O2 O 0.25982(13) 0.86227(13) 0.41319(17) 0.0713(13) Uani 1 1 d . . .
P1 P 0.45451(4) 0.90903(8) 0.52876(12) 0.0895(10) Uani 1 2 d S . .
F11 F 0.41432(13) 0.90906(13) 0.52897(18) 0.1101(15) Uani 1 1 d . . .
F12 F 0.44339(9) 0.88679(18) 0.4729(2) 0.121(2) Uani 1 2 d S . .
F13 F 0.46560(9) 0.93121(18) 0.5839(2) 0.1031(19) Uani 1 2 d S . .
F14 F 0.47492(8) 0.94983(15) 0.4986(2) 0.0921(17) Uani 1 2 d S . .
F15 F 0.43399(9) 0.86797(18) 0.5585(3) 0.128(3) Uani 1 2 d S . .
P2 P 0.28408(13) 1.0000 0.5000 0.1408(16) Uani 1 2 d S . .
F21 F 0.2460(3) 1.0000 0.5000 0.303(9) Uani 1 2 d S . .
F22 F 0.3220(3) 1.0000 0.5000 0.266(7) Uani 1 2 d S . .
F23 F 0.2673(3) 0.9628(2) 0.4667(3) 0.217(4) Uani 1 1 d . . .
F24 F 0.2991(3) 1.0292(2) 0.4522(3) 0.221(4) Uani 1 1 d . . .
P3 P 0.3333 0.6667 0.2500 0.114(3) Uani 1 12 d S . .
F31 F 0.35162(16) 0.7032(3) 0.2943(5) 0.090(3) Uani 0.50 2 d SP . .
F32 F 0.3705(4) 0.6852(2) 0.2790(5) 0.108(4) Uani 0.50 2 d SP . .
P41 P 0.2785(3) 0.9022(2) 0.7500 0.125(4) Uani 0.42 2 d SPU . .
P42 P 0.3371(3) 0.9133(3) 0.7500 0.126(3) Uani 0.42 2 d SPU . .
F41 F 0.3126(2) 0.91987(19) 0.7057(2) 0.059(2) Uani 0.42 1 d PU . .
F42 F 0.2519(5) 0.8836(6) 0.7047(6) 0.196(7) Uani 0.42 1 d PU . .
F43 F 0.2742(8) 0.9409(7) 0.7500 0.183(9) Uani 0.42 2 d SPU . .
F44 F 0.3637(5) 0.9120(4) 0.7059(5) 0.166(6) Uani 0.42 1 d PU . .
F45 F 0.3632(7) 0.9603(5) 0.7500 0.178(9) Uani 0.42 2 d SPU . .
F46 F 0.2898(14) 0.8633(13) 0.7500 0.23(2) Uani 0.42 2 d SPU . .
F47 F 0.3102(11) 0.8723(9) 0.7500 0.138(10) Uani 0.42 2 d SPU . .
N21 N 0.38400(14) 0.7680(3) 0.4019(3) 0.076(2) Uani 1 2 d S . .
O21 O 0.34800(15) 0.75049(16) 0.40534(19) 0.0852(15) Uani 1 1 d . . .
O22 O 0.40226(11) 0.8045(2) 0.3959(3) 0.095(2) Uani 1 2 d S . .
C41 C 0.3518(6) 0.7036(11) 0.5359(12) 0.250(13) Uani 1 2 d SDU . .
C42 C 0.3124(5) 0.6876(5) 0.5372(14) 0.268(14) Uani 1 2 d SDU . .
C51 C 0.2039(5) 0.8352(5) 0.2500 0.152(6) Uani 1 2 d SDU . .
C52 C 0.2370(6) 0.8348(5) 0.2500 0.183(7) Uani 1 2 d SDU . .
C53 C 0.2366(7) 0.8042(7) 0.2827(10) 0.209(12) Uani 0.50 1 d PDU . .
C31 C 0.2377(4) 0.7623(4) 0.4258(9) 0.151(11) Uani 0.50 2 d SPGU . .
C32 C 0.2533(8) 0.7468(7) 0.4262(10) 0.167(13) Uani 0.50 2 d SPGU . .
C33 C 0.2603(11) 0.7277(10) 0.4760(14) 0.181(16) Uani 0.25 1 d PGU . .
C34 C 0.2528(11) 0.7384(12) 0.5251(12) 0.151(13) Uani 0.25 1 d PGU . .
C35 C 0.2374(14) 0.7683(15) 0.5243(9) 0.186(15) Uani 0.25 1 d PGU . .
C36 C 0.2318(11) 0.7792(11) 0.4748(10) 0.169(14) Uani 0.25 1 d PGU . .
C305 C 0.360(2) 0.9492(12) 0.2500 0.17(3) Uani 0.50 2 d SPU . .
O31 O 0.2344(7) 0.9450(7) 0.2755(7) 0.313(13) Uani 1 1 d U . .
C301 C 0.2299(8) 0.9432(9) 0.3029(7) 0.193(7) Uani 1 1 d U . .
O901 O 0.3333 0.6667 0.3973(6) 0.114(4) Uani 1 6 d S . .
C71 C 0.4600(4) 0.9200(9) 0.7181(10) 0.326(17) Uani 1 2 d S . .
C401 C 0.4427(6) 0.8854(12) 0.2500 0.236(16) Uani 1 4 d SU . .
C402 C 0.4532(8) 0.9064(15) 0.3051(15) 0.368(18) Uani 1 2 d SU . .
C403 C 0.3333 0.6667 0.704(2) 0.29(3) Uani 1 6 d S . .
C404 C 0.3495(6) 0.6991(13) 0.7500 0.72(13) Uani 1 4 d S . .
C302 C 0.2606(12) 0.9319(6) 0.2500 0.219(14) Uani 1 2 d SU . .
C303 C 0.3929(19) 0.9604(16) 0.2500 0.20(3) Uani 0.50 2 d SPU . .
C304 C 0.322(2) 0.9429(15) 0.2500 0.19(2) Uani 0.50 2 d SPU . .

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
Zn1 0.0816(6) 0.0542(5) 0.0486(5) 0.0026(4) -0.0021(4) 0.0306(4)
C1 0.115(6) 0.075(5) 0.064(5) -0.011(4) -0.004(4) 0.049(5)
C2 0.119(7) 0.097(6) 0.056(5) -0.018(4) 0.005(4) 0.053(6)
C3 0.128(7) 0.078(5) 0.044(4) -0.003(4) -0.003(4) 0.040(5)
C4 0.097(6) 0.063(5) 0.058(5) -0.005(4) -0.001(4) 0.026(4)
C5 0.082(5) 0.047(4) 0.047(4) 0.006(3) 0.002(3) 0.027(4)
C6 0.085(5) 0.048(4) 0.044(4) 0.009(3) 0.000(3) 0.033(4)
C7 0.156(8) 0.101(6) 0.063(5) 0.009(4) 0.004(5) 0.073(6)
C8 0.082(5) 0.064(5) 0.050(4) 0.001(4) 0.003(4) 0.026(4)
C9 0.100(5) 0.058(4) 0.048(4) -0.005(3) -0.001(4) 0.039(4)
C10 0.146(8) 0.075(5) 0.072(5) 0.003(4) -0.009(5) 0.069(5)
C11 0.194(14) 0.080(8) 0.065(8) 0.000 0.000 0.081(9)
C12 0.078(7) 0.056(6) 0.048(6) 0.000 0.000 0.034(5)
C13 0.090(7) 0.072(6) 0.131(8) 0.026(5) -0.015(6) 0.024(5)
C14 0.104(7) 0.079(6) 0.144(9) 0.013(6) -0.040(6) 0.012(6)
C15 0.092(7) 0.076(6) 0.132(8) 0.025(6) -0.022(6) 0.013(5)
C16 0.104(7) 0.061(5) 0.086(6) 0.006(4) -0.010(5) 0.028(5)
C17 0.088(6) 0.056(5) 0.055(4) 0.002(4) -0.005(4) 0.027(5)
C18 0.098(6) 0.063(5) 0.070(5) 0.007(4) -0.004(4) 0.035(5)
C19 0.116(7) 0.078(6) 0.171(9) 0.054(6) 0.001(6) 0.037(5)
C20 0.081(6) 0.065(5) 0.065(5) -0.002(4) 0.002(4) 0.028(5)
C21 0.083(6) 0.077(6) 0.101(6) 0.007(5) -0.004(5) 0.045(5)
C22 0.111(8) 0.081(7) 0.266(15) -0.005(8) -0.031(8) 0.056(7)
C23 0.084(8) 0.084(8) 0.39(3) 0.008(7) -0.008(7) 0.040(9)
C24 0.069(5) 0.069(5) 0.062(6) 0.002(3) -0.002(3) 0.028(6)
N1 0.084(4) 0.056(4) 0.051(3) -0.003(3) 0.004(3) 0.025(3)
N2 0.076(4) 0.050(3) 0.048(3) 0.001(3) 0.003(3) 0.028(3)
N3 0.099(4) 0.063(3) 0.046(3) 0.005(3) 0.000(3) 0.046(3)
N4 0.077(4) 0.055(4) 0.068(4) 0.007(3) -0.006(3) 0.025(3)
N5 0.086(5) 0.051(4) 0.066(4) 0.003(3) -0.002(3) 0.024(3)
N6 0.078(5) 0.061(4) 0.101(5) 0.011(4) -0.013(4) 0.031(4)
O1 0.113(4) 0.069(3) 0.050(3) 0.001(2) -0.006(2) 0.057(3)
O2 0.080(3) 0.063(3) 0.068(3) 0.010(2) -0.007(2) 0.033(3)
P1 0.117(2) 0.061(2) 0.071(2) 0.0005(16) 0.0002(8) 0.0307(10)
F11 0.083(3) 0.105(3) 0.110(4) -0.002(3) 0.003(2) 0.023(3)
F12 0.171(5) 0.088(4) 0.075(4) -0.002(3) -0.0011(17) 0.044(2)
F13 0.123(4) 0.095(4) 0.082(4) -0.008(3) -0.0042(17) 0.047(2)
F14 0.094(3) 0.066(4) 0.107(4) 0.020(3) 0.0098(16) 0.0330(18)
F15 0.183(6) 0.082(5) 0.087(5) 0.022(4) 0.0111(18) 0.041(2)
P2 0.125(3) 0.102(3) 0.188(5) -0.006(4) -0.0031(19) 0.0508(17)
F21 0.167(7) 0.288(16) 0.49(3) -0.114(17) -0.057(8) 0.144(8)
F22 0.150(7) 0.187(11) 0.47(2) 0.052(12) 0.026(6) 0.094(5)
F23 0.243(9) 0.137(6) 0.235(9) -0.051(6) 0.031(6) 0.070(6)
F24 0.261(10) 0.161(6) 0.183(7) 0.037(6) -0.042(6) 0.061(6)
P3 0.081(4) 0.081(4) 0.180(10) 0.000 0.000 0.0404(18)
F31 0.098(7) 0.061(9) 0.098(9) -0.007(7) -0.003(3) 0.031(4)
F32 0.098(11) 0.111(8) 0.112(10) -0.015(4) -0.031(8) 0.049(5)
P41 0.225(11) 0.064(5) 0.041(4) 0.000 0.000 0.039(6)
P42 0.189(10) 0.088(7) 0.078(6) 0.000 0.000 0.052(7)
F41 0.129(7) 0.036(4) 0.004(3) 0.008(3) 0.000(4) 0.035(4)
F42 0.199(15) 0.29(2) 0.118(11) -0.082(12) -0.058(10) 0.140(15)
F43 0.25(2) 0.156(19) 0.117(16) 0.000 0.000 0.087(18)
F44 0.259(17) 0.119(10) 0.075(8) 0.006(7) 0.042(9) 0.062(11)
F45 0.27(2) 0.087(13) 0.082(12) 0.000 0.000 0.022(14)
F46 0.32(4) 0.078(19) 0.109(17) 0.000 0.000 -0.03(2)
F47 0.25(3) 0.057(17) 0.083(12) 0.000 0.000 0.06(2)
N21 0.101(6) 0.052(6) 0.058(5) 0.006(4) 0.003(2) 0.026(3)
O21 0.077(4) 0.081(4) 0.089(4) 0.014(3) 0.008(3) 0.033(3)
O22 0.127(5) 0.058(5) 0.076(5) 0.005(4) 0.0023(19) 0.029(2)
C41 0.32(3) 0.26(3) 0.152(16) 0.040(17) 0.020(9) 0.130(14)
C42 0.29(2) 0.29(2) 0.23(2) 0.000(13) 0.000(13) 0.16(3)
C51 0.193(17) 0.179(14) 0.099(10) 0.000 0.000 0.103(14)
C52 0.24(2) 0.104(12) 0.202(18) 0.000 0.000 0.089(15)
C53 0.149(18) 0.17(2) 0.24(3) -0.031(17) 0.021(16) 0.027(17)
C31 0.092(12) 0.092(12) 0.27(3) -0.026(11) 0.026(11) 0.045(14)
C32 0.075(11) 0.075(11) 0.25(3) 0.043(13) -0.043(13) -0.040(14)
C33 0.06(2) 0.08(3) 0.29(3) -0.02(2) -0.05(2) -0.05(2)
C34 0.07(2) 0.10(3) 0.20(3) -0.01(3) -0.03(2) -0.014(19)
C35 0.09(2) 0.15(3) 0.18(2) 0.06(3) -0.09(2) -0.034(19)
C36 0.09(2) 0.13(3) 0.23(3) 0.02(3) -0.04(2) 0.01(2)
C305 0.32(7) 0.07(3) 0.079(19) 0.000 0.000 0.07(5)
O31 0.284(16) 0.254(14) 0.21(2) 0.042(15) -0.030(15) -0.008(11)
C301 0.236(15) 0.285(18) 0.087(12) 0.019(12) 0.006(11) 0.151(14)
O901 0.106(6) 0.106(6) 0.128(12) 0.000 0.000 0.053(3)
C71 0.42(3) 0.24(3) 0.26(3) 0.10(2) 0.050(10) 0.119(13)
C401 0.141(15) 0.29(4) 0.33(5) 0.000 0.000 0.14(2)
C402 0.40(3) 0.40(4) 0.30(5) 0.01(3) 0.004(15) 0.20(2)
C403 0.33(5) 0.33(5) 0.21(4) 0.000 0.000 0.17(2)
C404 0.33(6) 0.11(4) 1.6(4) 0.000 0.000 0.057(19)
C302 0.40(4) 0.110(12) 0.057(11) 0.000 0.000 0.060(17)
C303 0.32(7) 0.11(3) 0.068(19) 0.000 0.000 0.04(4)
C304 0.31(7) 0.13(3) 0.11(2) 0.000 0.000 0.11(5)

_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 N5 2.090(6) . ?
Zn1 N2 2.109(5) . ?
Zn1 N1 2.118(5) . ?
Zn1 N4 2.126(6) . ?
Zn1 O2 2.145(5) . ?
Zn1 O1 2.163(4) . ?
C1 N1 1.321(8) . ?
C1 C2 1.383(10) . ?
C2 C3 1.359(10) . ?
C3 C4 1.400(10) . ?
C4 C5 1.397(9) . ?
C5 N1 1.355(8) . ?
C5 C6 1.443(9) . ?
C6 N2 1.267(7) . ?
C6 C7 1.479(9) . ?
C8 O1 1.247(8) . ?
C8 N3 1.372(8) . ?
C8 C9 1.474(9) . ?
C9 C10 1.379(9) . ?
C9 C12 1.397(7) . ?
C10 C11 1.398(9) . ?
C11 C10 1.398(9) 16_556 ?
C12 C9 1.397(7) 16_556 ?
C13 N4 1.299(9) . ?
C13 C14 1.396(11) . ?
C14 C15 1.374(11) . ?
C15 C16 1.345(10) . ?
C16 C17 1.414(9) . ?
C17 N4 1.321(8) . ?
C17 C18 1.455(10) . ?
C18 N5 1.293(8) . ?
C18 C19 1.517(10) . ?
C20 O2 1.220(8) . ?
C20 N6 1.355(8) . ?
C20 C21 1.504(10) . ?
C21 C22 1.364(11) . ?
C21 C24 1.366(8) . ?
C22 C23 1.387(11) . ?
C23 C22 1.387(11) 19_665 ?
C24 C21 1.366(8) 19_665 ?
N2 N3 1.382(7) . ?
N5 N6 1.365(7) . ?
P1 F11 1.588(5) 20 ?
P1 F11 1.588(5) . ?
P1 F14 1.594(6) . ?
P1 F15 1.595(7) . ?
P1 F13 1.597(6) . ?
P1 F12 1.614(7) . ?
P2 F22 1.497(12) . ?
P2 F21 1.504(12) . ?
P2 F23 1.532(7) . ?
P2 F23 1.532(7) 8_676 ?
P2 F24 1.575(8) 8_676 ?
P2 F24 1.575(9) . ?
P3 F32 1.470(13) 17_666 ?
P3 F32 1.470(13) 2_665 ?
P3 F32 1.470(13) 18_566 ?
P3 F32 1.470(13) . ?
P3 F32 1.470(13) 3_565 ?
P3 F32 1.470(13) 16_556 ?
P3 F31 1.686(12) 17_666 ?
P3 F31 1.686(12) 2_665 ?
P3 F31 1.686(12) . ?
P3 F31 1.686(12) 16_556 ?
P3 F31 1.686(12) 3_565 ?
P3 F31 1.686(12) 18_566 ?
F31 F32 1.320(9) 2_665 ?
F31 F32 1.320(9) . ?
F32 F31 1.320(9) 3_565 ?
F32 F32 1.48(3) 16_556 ?
P41 F42 1.486(15) 16_557 ?
P41 F42 1.486(15) . ?
P41 F43 1.62(3) . ?
P41 F41 1.624(11) . ?
P41 F41 1.624(11) 16_557 ?
P41 F46 1.80(7) . ?
P41 F47 2.11(4) . ?
P41 P42 2.128(17) . ?
P42 F47 1.43(3) . ?
P42 F44 1.557(16) . ?
P42 F44 1.557(16) 16_557 ?
P42 F41 1.591(11) . ?
P42 F41 1.591(11) 16_557 ?
P42 F45 1.609(19) . ?
P42 F46 1.92(4) . ?
F46 F47 0.70(7) . ?
N21 O21 1.234(5) . ?
N21 O21 1.234(6) 20 ?
N21 O22 1.258(10) . ?
C41 C42 1.355(14) 3_565 ?
C41 C42 1.355(14) . ?
C42 C41 1.355(14) 2_665 ?
C51 C52 1.315(16) . ?
C51 C51 1.54(3) 19_665 ?
C52 C53 1.460(16) . ?
C52 C53 1.460(16) 16_556 ?
C53 C53 1.61(5) 19_665 ?
C53 C53 1.67(5) 16_556 ?
C31 C32 1.06(2) . ?
C31 C36 1.49(2) 19_665 ?
C31 C36 1.491(16) . ?
C32 C33 1.569(15) . ?
C32 C33 1.569(17) 19_665 ?
C33 C33 0.47(8) 19_665 ?
C33 C34 1.400(13) . ?
C33 C34 1.46(3) 19_665 ?
C34 C34 0.35(8) 19_665 ?
C34 C33 1.46(2) 19_665 ?
C34 C35 1.55(2) 19_665 ?
C34 C35 1.579(18) . ?
C35 C35 0.23(11) 19_665 ?
C35 C36 1.385(12) . ?
C35 C36 1.42(2) 19_665 ?
C35 C34 1.554(16) 19_665 ?
C36 C36 0.43(8) 19_665 ?
C36 C35 1.42(3) 19_665 ?
C305 C303 1.15(8) . ?
C305 C304 1.38(7) . ?
O31 C301 0.71(3) . ?
O31 O31 1.30(3) 16_556 ?
O31 C302 1.52(4) . ?
C301 C302 2.01(4) . ?
C71 C71 1.62(5) 16_557 ?
C401 C402 1.58(4) . ?
C401 C402 1.58(4) 16_556 ?
C403 C404 1.62(4) 2_665 ?
C403 C404 1.62(4) . ?
C403 C404 1.62(4) 3_565 ?
C404 C403 1.62(4) 16_557 ?
C404 C404 1.92(8) 2_665 ?
C404 C404 1.92(8) 3_565 ?
C302 O31 1.52(4) 16_556 ?
C302 C301 2.01(4) 16_556 ?

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
N5 Zn1 N2 165.7(2) . . ?
N5 Zn1 N1 118.9(2) . . ?
N2 Zn1 N1 74.6(2) . . ?
N5 Zn1 N4 74.6(2) . . ?
N2 Zn1 N4 108.8(2) . . ?
N1 Zn1 N4 101.2(2) . . ?
N5 Zn1 O2 73.7(2) . . ?
N2 Zn1 O2 103.43(19) . . ?
N1 Zn1 O2 89.13(19) . . ?
N4 Zn1 O2 147.7(2) . . ?
N5 Zn1 O1 91.79(19) . . ?
N2 Zn1 O1 74.13(19) . . ?
N1 Zn1 O1 148.0(2) . . ?
N4 Zn1 O1 95.12(19) . . ?
O2 Zn1 O1 91.53(17) . . ?
N1 C1 C2 122.3(7) . . ?
C3 C2 C1 119.4(7) . . ?
C2 C3 C4 118.8(7) . . ?
C5 C4 C3 119.4(7) . . ?
N1 C5 C4 119.8(6) . . ?
N1 C5 C6 116.8(6) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C5 113.7(6) . . ?
N2 C6 C7 124.1(6) . . ?
C5 C6 C7 122.3(6) . . ?
O1 C8 N3 121.2(6) . . ?
O1 C8 C9 121.0(6) . . ?
N3 C8 C9 117.8(7) . . ?
C10 C9 C12 120.1(7) . . ?
C10 C9 C8 123.2(7) . . ?
C12 C9 C8 116.4(6) . . ?
C9 C10 C11 119.6(8) . . ?
C10 C11 C10 120.5(10) 16_556 . ?
C9 C12 C9 120.0(9) . 16_556 ?
N4 C13 C14 124.6(8) . . ?
C15 C14 C13 116.7(9) . . ?
C16 C15 C14 119.5(8) . . ?
C15 C16 C17 119.6(8) . . ?
N4 C17 C16 120.8(7) . . ?
N4 C17 C18 117.1(7) . . ?
C16 C17 C18 122.1(7) . . ?
N5 C18 C17 112.6(7) . . ?
N5 C18 C19 124.1(7) . . ?
C17 C18 C19 123.3(7) . . ?
O2 C20 N6 121.8(7) . . ?
O2 C20 C21 122.1(7) . . ?
N6 C20 C21 116.1(8) . . ?
C22 C21 C24 118.5(8) . . ?
C22 C21 C20 124.5(8) . . ?
C24 C21 C20 116.8(7) . . ?
C21 C22 C23 120.1(10) . . ?
C22 C23 C22 119.7(14) . 19_665 ?
C21 C24 C21 122.9(10) 19_665 . ?
C1 N1 C5 120.1(6) . . ?
C1 N1 Zn1 125.1(5) . . ?
C5 N1 Zn1 114.6(4) . . ?
C6 N2 N3 123.9(5) . . ?
C6 N2 Zn1 120.2(4) . . ?
N3 N2 Zn1 115.9(4) . . ?
C8 N3 N2 113.3(5) . . ?
C13 N4 C17 118.5(7) . . ?
C13 N4 Zn1 126.2(5) . . ?
C17 N4 Zn1 115.3(5) . . ?
C18 N5 N6 123.6(6) . . ?
C18 N5 Zn1 120.2(5) . . ?
N6 N5 Zn1 116.2(4) . . ?
C20 N6 N5 112.9(6) . . ?
C8 O1 Zn1 115.2(4) . . ?
C20 O2 Zn1 115.2(5) . . ?
F11 P1 F11 179.6(4) 20 . ?
F11 P1 F14 90.1(2) 20 . ?
F11 P1 F14 90.06(19) . . ?
F11 P1 F15 89.94(19) 20 . ?
F11 P1 F15 89.94(19) . . ?
F14 P1 F15 179.5(4) . . ?
F11 P1 F13 89.8(2) 20 . ?
F11 P1 F13 89.8(2) . . ?
F14 P1 F13 90.5(3) . . ?
F15 P1 F13 90.0(4) . . ?
F11 P1 F12 90.2(2) 20 . ?
F11 P1 F12 90.2(2) . . ?
F14 P1 F12 89.2(3) . . ?
F15 P1 F12 90.2(4) . . ?
F13 P1 F12 179.8(5) . . ?
F22 P2 F21 180.000(5) . . ?
F22 P2 F23 87.3(4) . . ?
F21 P2 F23 92.7(4) . . ?
F22 P2 F23 87.3(4) . 8_676 ?
F21 P2 F23 92.7(4) . 8_676 ?
F23 P2 F23 174.5(8) . 8_676 ?
F22 P2 F24 89.3(4) . 8_676 ?
F21 P2 F24 90.7(4) . 8_676 ?
F23 P2 F24 84.4(4) . 8_676 ?
F23 P2 F24 95.6(5) 8_676 8_676 ?
F22 P2 F24 89.3(4) . . ?
F21 P2 F24 90.7(4) . . ?
F23 P2 F24 95.6(5) . . ?
F23 P2 F24 84.4(4) 8_676 . ?
F24 P2 F24 178.6(8) 8_676 . ?
F32 P3 F32 60.4(11) 17_666 2_665 ?
F32 P3 F32 96.9(7) 17_666 18_566 ?
F32 P3 F32 128.8(3) 2_665 18_566 ?
F32 P3 F32 128.8(3) 17_666 . ?
F32 P3 F32 96.9(7) 2_665 . ?
F32 P3 F32 128.8(3) 18_566 . ?
F32 P3 F32 128.8(3) 17_666 3_565 ?
F32 P3 F32 96.9(7) 2_665 3_565 ?
F32 P3 F32 60.4(11) 18_566 3_565 ?
F32 P3 F32 96.9(7) . 3_565 ?
F32 P3 F32 96.9(7) 17_666 16_556 ?
F32 P3 F32 128.8(3) 2_665 16_556 ?
F32 P3 F32 96.9(7) 18_566 16_556 ?
F32 P3 F32 60.4(11) . 16_556 ?
F32 P3 F32 128.8(3) 3_565 16_556 ?
F32 P3 F31 48.9(3) 17_666 17_666 ?
F32 P3 F31 91.0(5) 2_665 17_666 ?
F32 P3 F31 48.9(3) 18_566 17_666 ?
F32 P3 F31 168.1(7) . 17_666 ?
F32 P3 F31 91.0(5) 3_565 17_666 ?
F32 P3 F31 107.7(6) 16_556 17_666 ?
F32 P3 F31 91.0(5) 17_666 2_665 ?
F32 P3 F31 48.9(3) 2_665 2_665 ?
F32 P3 F31 91.0(5) 18_566 2_665 ?
F32 P3 F31 107.7(6) . 2_665 ?
F32 P3 F31 48.9(3) 3_565 2_665 ?
F32 P3 F31 168.1(7) 16_556 2_665 ?
F31 P3 F31 84.2(8) 17_666 2_665 ?
F32 P3 F31 91.0(5) 17_666 . ?
F32 P3 F31 48.9(3) 2_665 . ?
F32 P3 F31 168.1(7) 18_566 . ?
F32 P3 F31 48.9(3) . . ?
F32 P3 F31 107.7(6) 3_565 . ?
F32 P3 F31 91.0(5) 16_556 . ?
F31 P3 F31 136.4(3) 17_666 . ?
F31 P3 F31 80.0(6) 2_665 . ?
F32 P3 F31 48.9(3) 17_666 16_556 ?
F32 P3 F31 91.0(5) 2_665 16_556 ?
F32 P3 F31 107.7(6) 18_566 16_556 ?
F32 P3 F31 91.0(5) . 16_556 ?
F32 P3 F31 168.1(7) 3_565 16_556 ?
F32 P3 F31 48.9(3) 16_556 16_556 ?
F31 P3 F31 80.0(6) 17_666 16_556 ?
F31 P3 F31 136.4(3) 2_665 16_556 ?
F31 P3 F31 84.2(8) . 16_556 ?
F32 P3 F31 168.1(7) 17_666 3_565 ?
F32 P3 F31 107.7(6) 2_665 3_565 ?
F32 P3 F31 91.0(5) 18_566 3_565 ?
F32 P3 F31 48.9(3) . 3_565 ?
F32 P3 F31 48.9(3) 3_565 3_565 ?
F32 P3 F31 91.0(5) 16_556 3_565 ?
F31 P3 F31 136.4(3) 17_666 3_565 ?
F31 P3 F31 80.0(6) 2_665 3_565 ?
F31 P3 F31 80.0(6) . 3_565 ?
F31 P3 F31 136.4(3) 16_556 3_565 ?
F32 P3 F31 107.7(6) 17_666 18_566 ?
F32 P3 F31 168.1(7) 2_665 18_566 ?
F32 P3 F31 48.9(3) 18_566 18_566 ?
F32 P3 F31 91.0(5) . 18_566 ?
F32 P3 F31 91.0(5) 3_565 18_566 ?
F32 P3 F31 48.9(3) 16_556 18_566 ?
F31 P3 F31 80.0(6) 17_666 18_566 ?
F31 P3 F31 136.4(3) 2_665 18_566 ?
F31 P3 F31 136.4(3) . 18_566 ?
F31 P3 F31 80.0(6) 16_556 18_566 ?
F31 P3 F31 84.2(8) 3_565 18_566 ?
F32 F31 F32 112.9(15) 2_665 . ?
F32 F31 P3 57.0(7) 2_665 . ?
F32 F31 P3 57.0(7) . . ?
F31 F32 F31 110.3(16) 3_565 . ?
F31 F32 P3 74.1(8) 3_565 . ?
F31 F32 P3 74.1(8) . . ?
F31 F32 F32 107.2(8) 3_565 16_556 ?
F31 F32 F32 107.2(8) . 16_556 ?
P3 F32 F32 59.8(5) . 16_556 ?
F42 P41 F42 102.0(17) 16_557 . ?
F42 P41 F43 94.9(11) 16_557 . ?
F42 P41 F43 94.9(11) . . ?
F42 P41 F41 169.5(11) 16_557 . ?
F42 P41 F41 84.3(8) . . ?
F43 P41 F41 92.9(8) . . ?
F42 P41 F41 84.3(8) 16_557 16_557 ?
F42 P41 F41 169.5(11) . 16_557 ?
F43 P41 F41 92.9(8) . 16_557 ?
F41 P41 F41 88.2(8) . 16_557 ?
F42 P41 F46 89.6(12) 16_557 . ?
F42 P41 F46 89.6(12) . . ?
F43 P41 F46 172.9(18) . . ?
F41 P41 F46 82.0(11) . . ?
F41 P41 F46 82.0(11) 16_557 . ?
F42 P41 F47 101.1(10) 16_557 . ?
F42 P41 F47 101.1(10) . . ?
F43 P41 F47 154.3(15) . . ?
F41 P41 F47 69.1(8) . . ?
F41 P41 F47 69.1(8) 16_557 . ?
F46 P41 F47 18.5(18) . . ?
F42 P41 P42 121.9(8) 16_557 . ?
F42 P41 P42 121.9(8) . . ?
F43 P41 P42 115.0(11) . . ?
F41 P41 P42 47.9(4) . . ?
F41 P41 P42 47.9(4) 16_557 . ?
F46 P41 P42 57.9(14) . . ?
F47 P41 P42 39.3(10) . . ?
F47 P42 F44 95.5(13) . . ?
F47 P42 F44 95.5(13) . 16_557 ?
F44 P42 F44 92.6(15) . 16_557 ?
F47 P42 F41 90.9(12) . . ?
F44 P42 F41 88.1(7) . . ?
F44 P42 F41 173.5(9) 16_557 . ?
F47 P42 F41 90.9(12) . 16_557 ?
F44 P42 F41 173.5(9) . 16_557 ?
F44 P42 F41 88.1(7) 16_557 16_557 ?
F41 P42 F41 90.5(8) . 16_557 ?
F47 P42 F45 173(2) . . ?
F44 P42 F45 89.0(10) . . ?
F44 P42 F45 89.0(10) 16_557 . ?
F41 P42 F45 84.5(9) . . ?
F41 P42 F45 84.5(9) 16_557 . ?
F47 P42 F46 17(3) . . ?
F44 P42 F46 106.9(15) . . ?
F44 P42 F46 106.9(15) 16_557 . ?
F41 P42 F46 79.1(16) . . ?
F41 P42 F46 79.1(16) 16_557 . ?
F45 P42 F46 157(2) . . ?
F47 P42 P41 69.5(16) . . ?
F44 P42 P41 132.4(8) . . ?
F44 P42 P41 132.4(8) 16_557 . ?
F41 P42 P41 49.2(4) . . ?
F41 P42 P41 49.2(4) 16_557 . ?
F45 P42 P41 104.0(12) . . ?
F46 P42 P41 53(2) . . ?
P42 F41 P41 82.9(5) . . ?
F47 F46 P41 106(7) . . ?
F47 F46 P42 37(5) . . ?
P41 F46 P42 69.6(17) . . ?
F46 F47 P42 127(8) . . ?
F46 F47 P41 55(7) . . ?
P42 F47 P41 71.2(15) . . ?
O21 N21 O21 121.3(9) . 20 ?
O21 N21 O22 119.3(4) . . ?
O21 N21 O22 119.3(5) 20 . ?
C42 C41 C42 132(5) 3_565 . ?
C41 C42 C41 108(5) 2_665 . ?
C52 C51 C51 119.4(11) . 19_665 ?
C51 C52 C53 114.3(16) . . ?
C51 C52 C53 114.3(16) . 16_556 ?
C53 C52 C53 70(2) . 16_556 ?
C52 C53 C53 114.7(12) . 19_665 ?
C52 C53 C53 55.2(12) . 16_556 ?
C53 C53 C53 90.000(6) 19_665 16_556 ?
C32 C31 C36 121.3(6) . 19_665 ?
C32 C31 C36 121.2(4) . . ?
C36 C31 C36 17(3) 19_665 . ?
C31 C32 C33 125.18(12) . . ?
C31 C32 C33 125.2(3) . 19_665 ?
C33 C32 C33 17(3) . 19_665 ?
C33 C33 C34 87.5(2) 19_665 . ?
C33 C33 C34 74(3) 19_665 19_665 ?
C34 C33 C34 14(3) . 19_665 ?
C33 C33 C32 81.3(3) 19_665 . ?
C34 C33 C32 117.72(15) . . ?
C34 C33 C32 114.3(10) 19_665 . ?
C34 C34 C33 92.5(2) 19_665 . ?
C34 C34 C33 74(3) 19_665 19_665 ?
C33 C34 C33 19(3) . 19_665 ?
C34 C34 C35 88(4) 19_665 19_665 ?
C33 C34 C35 115.57(15) . 19_665 ?
C33 C34 C35 113.7(13) 19_665 19_665 ?
C34 C34 C35 79.5(4) 19_665 . ?
C33 C34 C35 115.53(9) . . ?
C33 C34 C35 110.8(9) 19_665 . ?
C35 C34 C35 8(4) 19_665 . ?
C35 C35 C36 94.3(2) 19_665 . ?
C35 C35 C36 77(3) 19_665 19_665 ?
C36 C35 C36 18(3) . 19_665 ?
C35 C35 C34 92(3) 19_665 19_665 ?
C36 C35 C34 114.6(3) . 19_665 ?
C36 C35 C34 114.8(8) 19_665 19_665 ?
C35 C35 C34 79.5(4) 19_665 . ?
C36 C35 C34 115.27(6) . . ?
C36 C35 C34 111.2(9) 19_665 . ?
C34 C35 C34 13(3) 19_665 . ?
C36 C36 C35 85.69(8) 19_665 . ?
C36 C36 C35 77(4) 19_665 19_665 ?
C35 C36 C35 9(4) . 19_665 ?
C36 C36 C31 81.6(3) 19_665 . ?
C35 C36 C31 122.5(6) . . ?
C35 C36 C31 120.1(15) 19_665 . ?
C303 C305 C304 169(6) . . ?
C301 O31 O31 167(4) . 16_556 ?
C301 O31 C302 124(5) . . ?
O31 O31 C302 64.6(11) 16_556 . ?
O31 C301 C302 39(4) . . ?
C402 C401 C402 126(5) . 16_556 ?
C404 C403 C404 73(3) 2_665 . ?
C404 C403 C404 73(3) 2_665 3_565 ?
C404 C403 C404 73(3) . 3_565 ?
C403 C404 C403 93(4) 16_557 . ?
C403 C404 C404 53.5(15) 16_557 2_665 ?
C403 C404 C404 53.5(15) . 2_665 ?
C403 C404 C404 53.5(15) 16_557 3_565 ?
C403 C404 C404 53.5(15) . 3_565 ?
C404 C404 C404 60.000(3) 2_665 3_565 ?
O31 C302 O31 51(2) 16_556 . ?
O31 C302 C301 17.1(12) 16_556 16_556 ?
O31 C302 C301 67.7(18) . 16_556 ?
O31 C302 C301 67.7(18) 16_556 . ?
O31 C302 C301 17.1(12) . . ?
C301 C302 C301 84(2) 16_556 . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        22.99
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.099

#===END