# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Susan Bourne'
_publ_contact_author_email       SUSAN.BOURNE@UCT.AC.ZA

_publ_section_title              
;
Anionic Zinc-Trimesic Acid MOFs with Unusual Topologies:
Reversible Hydration Studies.
;
loop_
_publ_author_name
'Susan Bourne'
'Kate Davies'
'Lars Ohrstrom'
'Clive L. Oliver'

# Attachment 'B922690G_Revised_CIF.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 752795'
#TrackingRef 'B922690G_Revised_CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52.50 H72.50 N5.50 O41.50 Zn7'
_chemical_formula_weight         1902.25

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmc21

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

_cell_length_a                   29.555(6)
_cell_length_b                   28.856(6)
_cell_length_c                   17.719(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15111(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7744
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_T_max  0.4620
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            125184
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.35
_reflns_number_total             14093
_reflns_number_gt                12950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1283P)^2^+22.6945P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.053(13)
_refine_ls_number_reflns         14093
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

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 0.83755(2) 0.75680(2) 0.95392(4) 0.01397(16) Uani 1 1 d . . .
O1 O 0.82912(16) 0.75689(15) 0.8368(3) 0.0183(9) Uani 1 1 d . A .
C1 C 0.8949(3) 0.6719(2) 0.9122(4) 0.0255(15) Uani 1 1 d . . .
Zn2 Zn 0.81599(2) 0.82151(2) 0.81071(4) 0.01646(17) Uani 1 1 d . . .
O2 O 0.8384(5) 0.7503(5) 1.0740(10) 0.036(3) Uiso 0.50 1 d P A 2
N2 N 1.0000 0.3949(5) 1.1781(5) 0.051(3) Uani 1 2 d S . .
C2 C 0.9113(2) 0.6294(2) 0.9535(4) 0.0234(14) Uani 1 1 d . A .
Zn3 Zn 0.87561(3) 0.72392(3) 0.77922(5) 0.0309(2) Uani 1 1 d . . 2
O3 O 0.8140(3) 0.6964(3) 0.8066(5) 0.080(3) Uani 1 1 d . . .
N3 N 1.0390(5) 0.7443(4) 1.3090(10) 0.044(4) Uani 0.50 1 d P . .
C3 C 0.9184(2) 0.5878(2) 0.9138(4) 0.0227(14) Uani 1 1 d . . .
H3 H 0.9137 0.5867 0.8608 0.027 Uiso 1 1 calc R A .
Zn4 Zn 1.0000 0.41670(3) 0.94125(6) 0.0175(2) Uani 1 2 d S . .
O4 O 0.9322(3) 0.7613(3) 0.7925(6) 0.077(3) Uani 1 1 d . . .
N4 N 1.0000 0.9134(3) 1.7010(6) 0.049(3) Uani 1 2 d S . .
C4 C 0.9321(2) 0.5484(2) 0.9521(4) 0.0206(13) Uani 1 1 d . A .
Zn5 Zn 0.93798(3) 0.43988(3) 0.79534(4) 0.02290(18) Uani 1 1 d . . .
O5 O 1.0000 0.4185(2) 0.8206(4) 0.0213(14) Uani 1 2 d S . .
N5 N 0.6497(4) 0.4855(4) 0.6788(6) 0.073(3) Uani 1 1 d . . .
C5 C 0.9401(2) 0.5037(2) 0.9110(4) 0.0222(14) Uani 1 1 d . . .
Zn6 Zn 0.96421(5) 0.86499(5) 1.28738(9) 0.0220(3) Uani 0.50 1 d P . 2
O6 O 1.0000 0.4173(3) 1.0612(5) 0.042(2) Uani 1 2 d S . .
N6 N 0.7556(3) 0.5854(3) 0.9211(5) 0.064(3) Uani 1 1 d . . .
C6 C 0.9382(2) 0.5503(2) 1.0293(4) 0.0217(14) Uani 1 1 d . . .
H6 H 0.9481 0.5233 1.0551 0.026 Uiso 1 1 calc R A .
Zn7 Zn 1.05696(4) 0.92624(5) 1.31588(7) 0.0124(3) Uani 0.50 1 d P . 1
O7 O 1.0000 0.9103(2) 1.3472(3) 0.0233(14) Uani 1 2 d S . .
N7 N 0.8442(3) 0.5617(4) 0.6379(7) 0.079(3) Uani 1 1 d . . .
C7 C 0.9303(2) 0.5909(2) 1.0709(4) 0.0183(13) Uani 1 1 d . A .
Zn8 Zn 1.0000 0.90040(3) 1.46382(5) 0.0146(2) Uani 1 2 d S . .
O8 O 1.0000 0.8021(5) 1.2922(10) 0.105(10) Uani 1 2 d SD . .
C8 C 0.9338(2) 0.5920(2) 1.1548(4) 0.0228(15) Uani 1 1 d . . .
Zn9 Zn 0.71419(4) 0.61421(4) 0.69585(6) 0.0460(3) Uani 1 1 d . C .
O9 O 1.0000 0.8870(2) 1.5779(4) 0.0329(17) Uani 1 2 d S . .
C9 C 0.9172(2) 0.6305(2) 1.0308(4) 0.0231(14) Uani 1 1 d . . .
H9 H 0.9121 0.6587 1.0574 0.028 Uiso 1 1 calc R A .
O10 O 0.88884(16) 0.70699(15) 0.9500(3) 0.0235(10) Uani 1 1 d . A .
C10 C 0.8793(2) 0.8517(2) 0.9221(4) 0.0230(15) Uani 1 1 d . . .
O11 O 0.8878(2) 0.66803(19) 0.8415(3) 0.0401(14) Uani 1 1 d . A .
C11 C 0.9014(2) 0.8892(2) 0.9650(4) 0.0215(14) Uani 1 1 d . A .
O12 O 0.93238(17) 0.50228(17) 0.8407(3) 0.0264(11) Uani 1 1 d . A .
C12 C 0.9134(2) 0.8810(2) 1.0398(4) 0.0222(14) Uani 1 1 d . A 1
H12 H 0.9091 0.8512 1.0614 0.027 Uiso 1 1 calc R A 1
O13 O 0.95181(19) 0.46939(17) 0.9500(3) 0.0322(12) Uani 1 1 d . A .
C13 C 0.9320(2) 0.9173(2) 1.0831(4) 0.0218(14) Uani 1 1 d . A 1
O14 O 0.9315(2) 0.55281(18) 1.1871(3) 0.0329(12) Uani 1 1 d . . .
C14 C 0.9429(3) 0.9092(3) 1.1652(4) 0.0288(16) Uani 1 1 d . . .
O15 O 0.9388(2) 0.62869(19) 1.1875(3) 0.0398(14) Uani 1 1 d . A .
C15 C 0.9384(2) 0.9608(2) 1.0506(4) 0.0239(15) Uani 1 1 d . A 1
H15 H 0.9504 0.9855 1.0799 0.029 Uiso 1 1 calc R A 1
O16 O 0.88268(16) 0.81115(17) 0.9469(4) 0.0316(12) Uani 1 1 d . A .
C16 C 0.9274(3) 0.9681(3) 0.9761(4) 0.0283(16) Uani 1 1 d . A 1
O17 O 0.85645(17) 0.86374(17) 0.8637(3) 0.0279(11) Uani 1 1 d . A .
C17 C 0.9387(3) 1.0139(3) 0.9387(5) 0.0348(18) Uani 1 1 d . A 2
O18 O 0.9459(3) 0.87058(19) 1.1914(3) 0.0538(18) Uani 1 1 d . . .
C18 C 0.9093(2) 0.9331(2) 0.9326(4) 0.0251(15) Uani 1 1 d . . .
H18 H 0.9022 0.9385 0.8811 0.030 Uiso 1 1 calc R A 1
O19 O 0.9323(6) 0.9443(4) 1.2113(6) 0.009(5) Uiso 0.40(4) 1 d P . 2
C19 C 0.7511(2) 0.7037(2) 0.9289(4) 0.0233(14) Uani 1 1 d . . .
O20 O 0.9524(2) 1.04599(18) 0.9815(3) 0.0378(14) Uani 1 1 d . . .
C20 C 0.7087(2) 0.6881(2) 0.9676(4) 0.0209(13) Uani 1 1 d . A .
O21 O 0.9346(3) 1.01674(19) 0.8693(3) 0.056(2) Uani 1 1 d . . .
C21 C 0.6707(2) 0.6755(3) 0.9267(4) 0.0283(17) Uani 1 1 d . A 1
H21 H 0.6718 0.6759 0.8731 0.034 Uiso 1 1 calc R A 1
O22 O 0.78588(16) 0.70871(19) 0.9693(3) 0.0314(12) Uani 1 1 d . A 2
C22 C 0.6305(2) 0.6620(2) 0.9632(4) 0.0229(14) Uani 1 1 d . A 1
O23 O 0.74949(17) 0.7117(2) 0.8602(3) 0.0347(13) Uani 1 1 d . A .
C23 C 0.5905(2) 0.6459(3) 0.9193(4) 0.0335(19) Uani 1 1 d . . .
O24 O 0.5925(4) 0.6448(5) 0.8503(6) 0.030(3) Uani 0.50 1 d P . 2
C24 C 0.6281(2) 0.6635(3) 1.0412(4) 0.0229(14) Uani 1 1 d . A 1
H24 H 0.6005 0.6569 1.0663 0.027 Uiso 1 1 calc R A 1
O25 O 0.55298(15) 0.64735(17) 0.9515(3) 0.0256(10) Uani 1 1 d . . .
C25 C 0.6672(2) 0.6750(2) 1.0831(4) 0.0208(14) Uani 1 1 d . A 1
O26 O 0.6270(2) 0.6858(4) 1.1992(4) 0.069(2) Uani 1 1 d . . .
C26 C 0.6631(2) 0.6757(3) 1.1677(4) 0.0262(16) Uani 1 1 d . A 1
O27 O 0.69897(17) 0.66806(18) 1.2050(3) 0.0272(11) Uani 1 1 d . . .
C27 C 0.7068(2) 0.6870(2) 1.0474(4) 0.0225(14) Uani 1 1 d . . .
H27 H 0.7329 0.6945 1.0763 0.027 Uiso 1 1 calc R A 1
O28 O 0.78457(16) 0.80793(18) 0.9685(3) 0.0270(11) Uani 1 1 d . A 2
C28 C 0.7524(2) 0.8228(2) 0.9273(4) 0.0204(14) Uani 1 1 d . . .
O29 O 0.75588(16) 0.83272(18) 0.8590(3) 0.0246(10) Uani 1 1 d . A .
C29 C 0.7073(2) 0.8289(2) 0.9628(4) 0.0194(13) Uani 1 1 d . A .
O30 O 0.60192(17) 0.89873(19) 0.8543(3) 0.0301(12) Uani 1 1 d . . .
C30 C 0.6725(2) 0.8494(2) 0.9226(4) 0.0182(13) Uani 1 1 d . . .
H30 H 0.6778 0.8606 0.8729 0.022 Uiso 1 1 calc R A .
O31 O 0.55246(16) 0.86942(17) 0.9378(3) 0.0274(11) Uani 1 1 d . . .
C31 C 0.6295(2) 0.8537(2) 0.9549(4) 0.0191(13) Uani 1 1 d . A .
O32 O 0.6103(2) 0.8039(2) 1.1758(3) 0.0452(15) Uani 1 1 d . . .
C32 C 0.5912(2) 0.8757(2) 0.9120(4) 0.0229(14) Uani 1 1 d . . .
O33 O 0.6809(2) 0.7877(2) 1.1872(3) 0.0483(16) Uani 1 1 d . . .
C33 C 0.6219(2) 0.8379(2) 1.0286(4) 0.0212(14) Uani 1 1 d . . .
H33 H 0.5925 0.8405 1.0501 0.025 Uiso 1 1 calc R A .
O34 O 0.7007(2) 0.6271(2) 0.5846(3) 0.0449(14) Uani 1 1 d . . .
C34 C 0.6566(2) 0.8186(2) 1.0703(4) 0.0211(14) Uani 1 1 d . A .
O35 O 0.7363(2) 0.6812(3) 0.7163(4) 0.0560(18) Uani 1 1 d . . .
O36 O 0.6500(2) 0.6368(3) 0.7298(4) 0.066(2) Uani 1 1 d . . .
C36 C 0.7001(2) 0.8133(2) 1.0359(4) 0.0243(14) Uani 1 1 d . . .
H36 H 0.7241 0.7991 1.0631 0.029 Uiso 1 1 calc R A .
O37 O 0.6933(3) 0.5479(3) 0.6687(5) 0.073(2) Uani 1 1 d . . .
O38 O 0.7189(3) 0.5939(3) 0.8086(4) 0.071(2) Uani 1 1 d . . .
O39 O 0.7831(2) 0.5963(3) 0.6820(5) 0.063(2) Uani 1 1 d . . .
C39 C 0.6481(3) 0.8030(3) 1.1490(4) 0.0352(18) Uani 1 1 d . A 1
C40 C 1.0000 0.3862(4) 1.1061(7) 0.038(3) Uani 1 2 d S . .
C41 C 1.0000 0.4410(5) 1.2160(9) 0.055(4) Uani 1 2 d S . .
H41A H 1.0000 0.4366 1.2709 0.083 Uiso 1 2 calc SR . .
H41B H 0.9729 0.4583 1.2010 0.083 Uiso 0.50 1 calc PR . .
H41C H 1.0271 0.4583 1.2010 0.083 Uiso 0.50 1 calc PR . .
C42 C 1.0000 0.3550(7) 1.2279(11) 0.072(5) Uani 1 2 d S . .
H42A H 1.0000 0.3656 1.2805 0.109 Uiso 1 2 calc SR . .
H42B H 1.0271 0.3363 1.2184 0.109 Uiso 0.50 1 calc PR . .
H42C H 0.9729 0.3363 1.2184 0.109 Uiso 0.50 1 calc PR . .
C43 C 1.0238(7) 0.7891(6) 1.2959(9) 0.021(3) Uani 0.50 1 d PD . 1
C44 C 1.0830(7) 0.7294(8) 1.3093(19) 0.080(9) Uani 0.50 1 d P . 2
H44A H 1.1033 0.7562 1.3093 0.120 Uiso 0.50 1 calc PR . 2
H44B H 1.0887 0.7105 1.2643 0.120 Uiso 0.50 1 calc PR . 2
H44C H 1.0885 0.7107 1.3546 0.120 Uiso 0.50 1 calc PR . 2
C45 C 1.0000 0.7074(5) 1.3110(13) 0.076(5) Uani 1 2 d S . .
C46 C 1.0000 0.9178(3) 1.6251(6) 0.024(2) Uani 1 2 d S . .
C47 C 1.0000 0.8731(15) 1.737(3) 0.21(2) Uiso 1 2 d S B .
H47A H 1.0000 0.8786 1.7919 0.314 Uiso 1 2 calc SR . .
H47B H 1.0271 0.8554 1.7234 0.314 Uiso 0.50 1 calc PR . .
H47C H 0.9729 0.8554 1.7234 0.314 Uiso 0.50 1 calc PR . .
C48 C 1.0000 0.9513(4) 1.7510(7) 0.060(4) Uani 1 2 d S B 1
H48A H 1.0000 0.9400 1.8031 0.089 Uiso 1 2 calc SR B 1
H48B H 0.9729 0.9702 1.7423 0.089 Uiso 0.50 1 calc PR B 1
H48C H 1.0271 0.9702 1.7423 0.089 Uiso 0.50 1 calc PR B 1
C49 C 0.6638(4) 0.5255(4) 0.6971(10) 0.086(5) Uani 1 1 d . . .
C50 C 0.6615(7) 0.4681(6) 0.6098(11) 0.115(6) Uani 1 1 d . . .
H50A H 0.6483 0.4371 0.6037 0.173 Uiso 1 1 calc R . .
H50B H 0.6945 0.4660 0.6063 0.173 Uiso 1 1 calc R . .
H50C H 0.6501 0.4885 0.5700 0.173 Uiso 1 1 calc R . .
C51 C 0.6117(7) 0.4620(6) 0.7144(14) 0.144(9) Uani 1 1 d . . .
H51A H 0.6078 0.4313 0.6914 0.216 Uiso 1 1 calc R . .
H51B H 0.5841 0.4803 0.7073 0.216 Uiso 1 1 calc R . .
H51C H 0.6177 0.4584 0.7685 0.216 Uiso 1 1 calc R . .
C52 C 0.7541(4) 0.5995(4) 0.8490(6) 0.059(3) Uani 1 1 d . . .
C53 C 0.7198(5) 0.5659(4) 0.9558(8) 0.076(3) Uani 1 1 d . . .
H53A H 0.7280 0.5581 1.0079 0.114 Uiso 1 1 calc R . .
H53B H 0.7110 0.5377 0.9288 0.114 Uiso 1 1 calc R . .
H53C H 0.6945 0.5878 0.9560 0.114 Uiso 1 1 calc R . .
C54 C 0.7940(6) 0.5934(5) 0.9673(9) 0.098(5) Uani 1 1 d . . .
H54A H 0.7886 0.5805 1.0177 0.147 Uiso 1 1 calc R . .
H54B H 0.7995 0.6268 0.9713 0.147 Uiso 1 1 calc R . .
H54C H 0.8205 0.5783 0.9448 0.147 Uiso 1 1 calc R . .
C55 C 0.8002(4) 0.5755(4) 0.6340(8) 0.066(3) Uani 1 1 d . C 2
C56 C 0.8647(9) 0.5385(6) 0.5747(14) 0.171(12) Uani 1 1 d . C .
H56A H 0.8415 0.5316 0.5367 0.257 Uiso 1 1 calc R . .
H56B H 0.8787 0.5096 0.5917 0.257 Uiso 1 1 calc R . .
H56C H 0.8879 0.5586 0.5524 0.257 Uiso 1 1 calc R . .
C57 C 0.8741(5) 0.5738(7) 0.6988(10) 0.109(6) Uani 1 1 d . C .
H57A H 0.8567 0.5879 0.7398 0.163 Uiso 1 1 calc R . .
H57B H 0.8968 0.5959 0.6806 0.163 Uiso 1 1 calc R . .
H57C H 0.8893 0.5458 0.7174 0.163 Uiso 1 1 calc R . .
N1A N 0.8210(6) 0.6972(7) 1.1688(9) 0.055(5) Uani 0.50 1 d P A 2
C37A C 0.8374(7) 0.7093(8) 1.0970(14) 0.059(5) Uiso 0.50 1 d P A 2
C38A C 0.8021(10) 0.7253(13) 1.2175(15) 0.081(9) Uani 0.50 1 d P A 2
H38A H 0.7938 0.7079 1.2630 0.121 Uiso 0.50 1 calc PR A 2
H38B H 0.7749 0.7390 1.1951 0.121 Uiso 0.50 1 calc PR A 2
H38C H 0.8235 0.7499 1.2309 0.121 Uiso 0.50 1 calc PR A 2
C39A C 0.8171(9) 0.6475(8) 1.1887(12) 0.067(7) Uani 0.50 1 d P A 2
H39A H 0.8321 0.6287 1.1500 0.101 Uiso 0.50 1 calc PR A 2
H39B H 0.7850 0.6389 1.1915 0.101 Uiso 0.50 1 calc PR A 2
H39C H 0.8315 0.6420 1.2377 0.101 Uiso 0.50 1 calc PR A 2
N1B N 0.8479(5) 0.7320(5) 1.1838(7) 0.034(3) Uani 0.50 1 d P A 1
O2B O 0.8512(3) 0.7653(4) 1.0675(5) 0.017(2) Uiso 0.50 1 d P A 1
O19B O 0.9580(10) 0.9418(4) 1.1996(8) 0.056(7) Uani 0.60(4) 1 d P . 1
O24B O 0.6009(4) 0.6187(4) 0.8574(6) 0.022(2) Uani 0.50 1 d P . 1
C37B C 0.8315(4) 0.7438(5) 1.1169(10) 0.021(3) Uani 0.50 1 d P A 1
C38B C 0.8943(7) 0.7466(7) 1.2034(12) 0.052(5) Uani 0.50 1 d P A 1
H38D H 0.9025 0.7341 1.2530 0.078 Uiso 0.50 1 calc PR A 1
H38E H 0.8958 0.7805 1.2049 0.078 Uiso 0.50 1 calc PR A 1
H38F H 0.9155 0.7349 1.1654 0.078 Uiso 0.50 1 calc PR A 1
C39B C 0.8252(11) 0.7044(11) 1.2402(14) 0.073(8) Uani 0.50 1 d P A 1
H39D H 0.8455 0.6992 1.2830 0.109 Uiso 0.50 1 calc PR A 1
H39E H 0.8165 0.6745 1.2182 0.109 Uiso 0.50 1 calc PR A 1
H39F H 0.7980 0.7207 1.2575 0.109 Uiso 0.50 1 calc PR A 1
O1W O 0.7546(7) 0.5454(5) 0.3617(10) 0.045(5) Uani 0.32 1 d P D 1
O2W O 0.7364(5) 0.5595(6) 0.4836(9) 0.036(4) Uiso 0.34 1 d P E 3
O3W O 1.0000 0.7544(5) 0.5643(9) 0.094(4) Uiso 1 2 d S . .
O4W O 1.0000 0.7625(5) 0.6887(7) 0.088(4) Uani 1 2 d S F 1
O5W O 0.5000 0.6906(8) 1.4274(17) 0.079(7) Uani 0.53 2 d SP . .
O6W O 1.0000 0.7213(8) 0.8941(10) 0.070(5) Uani 0.65 2 d SP G 3
O7W O 1.0000 0.7218(7) 0.9610(13) 0.083(5) Uani 0.72 2 d SP H 2
O8W O 1.0000 0.7515(11) 1.0147(19) 0.050(7) Uiso 0.31 2 d SP I 1
O9W O 1.0000 0.6974(5) 1.1348(10) 0.027(4) Uani 0.40 2 d SP J 2
O10W O 1.0000 0.7905(15) 1.110(3) 0.094(12) Uiso 0.35 2 d SP . .

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 0.0152(3) 0.0175(3) 0.0092(3) -0.0006(3) -0.0012(3) 0.0009(3)
O1 0.022(2) 0.019(2) 0.015(2) -0.0031(17) -0.0014(19) -0.0011(17)
C1 0.036(4) 0.023(4) 0.017(3) -0.003(3) -0.008(3) 0.008(3)
Zn2 0.0181(3) 0.0192(3) 0.0121(4) 0.0000(3) -0.0015(3) 0.0012(3)
N2 0.030(5) 0.106(10) 0.016(5) -0.028(6) 0.000 0.000
C2 0.033(4) 0.027(3) 0.011(3) -0.003(3) -0.001(3) 0.009(3)
Zn3 0.0354(5) 0.0415(5) 0.0158(4) -0.0029(4) -0.0016(3) 0.0142(4)
O3 0.083(6) 0.104(7) 0.054(5) -0.008(5) -0.005(4) -0.031(5)
N3 0.038(7) 0.027(7) 0.066(10) 0.006(7) 0.000(8) 0.008(5)
C3 0.032(4) 0.022(3) 0.014(3) 0.001(3) -0.003(3) 0.013(3)
Zn4 0.0227(5) 0.0132(5) 0.0167(5) 0.0028(4) 0.000 0.000
O4 0.079(5) 0.062(5) 0.088(7) -0.030(5) 0.030(5) -0.020(4)
N4 0.107(10) 0.022(5) 0.016(5) 0.004(4) 0.000 0.000
C4 0.022(3) 0.017(3) 0.023(3) -0.006(3) 0.006(3) 0.004(2)
Zn5 0.0381(4) 0.0180(3) 0.0126(4) 0.0010(3) 0.0022(3) -0.0020(3)
O5 0.030(3) 0.018(3) 0.015(3) -0.005(3) 0.000 0.000
N5 0.085(7) 0.064(6) 0.069(7) 0.005(5) 0.011(6) -0.011(5)
C5 0.025(3) 0.014(3) 0.027(4) -0.007(3) 0.000(3) 0.004(2)
Zn6 0.0273(7) 0.0197(7) 0.0188(8) -0.0002(6) -0.0042(6) 0.0003(6)
O6 0.037(4) 0.058(6) 0.030(5) 0.019(4) 0.000 0.000
N6 0.079(6) 0.069(6) 0.044(5) 0.005(4) -0.005(5) 0.023(5)
C6 0.032(4) 0.020(3) 0.013(3) -0.004(3) -0.002(3) 0.006(3)
Zn7 0.0179(6) 0.0138(6) 0.0054(6) 0.0031(5) -0.0001(5) -0.0019(5)
O7 0.039(4) 0.023(3) 0.008(3) -0.001(3) 0.000 0.000
N7 0.053(5) 0.081(7) 0.102(9) 0.012(6) 0.018(6) 0.027(5)
C7 0.026(3) 0.011(3) 0.018(3) 0.000(2) -0.004(3) -0.003(2)
Zn8 0.0240(5) 0.0107(4) 0.0091(5) -0.0003(4) 0.000 0.000
O8 0.24(3) 0.022(7) 0.058(9) 0.006(6) 0.000 0.000
C8 0.027(3) 0.015(3) 0.027(4) 0.005(3) -0.005(3) 0.004(3)
Zn9 0.0440(6) 0.0612(7) 0.0330(5) 0.0023(5) 0.0020(5) -0.0068(5)
O9 0.065(5) 0.022(4) 0.012(3) -0.001(3) 0.000 0.000
C9 0.039(4) 0.016(3) 0.014(3) -0.003(3) -0.007(3) 0.004(3)
O10 0.032(3) 0.015(2) 0.023(2) 0.002(2) -0.008(2) 0.0075(19)
C10 0.021(3) 0.019(3) 0.029(4) -0.007(3) 0.006(3) -0.003(3)
O11 0.073(4) 0.028(3) 0.019(3) 0.006(2) -0.006(3) 0.018(3)
C11 0.023(3) 0.024(3) 0.017(3) 0.004(3) 0.000(3) -0.007(3)
O12 0.041(3) 0.022(2) 0.017(2) -0.0010(19) 0.000(2) 0.009(2)
C12 0.029(3) 0.016(3) 0.022(3) -0.002(3) 0.007(3) -0.007(3)
O13 0.053(3) 0.024(3) 0.020(3) -0.004(2) -0.005(3) 0.017(2)
C13 0.023(3) 0.026(4) 0.016(3) -0.009(3) -0.001(3) -0.010(3)
O14 0.059(4) 0.025(3) 0.015(3) 0.000(2) -0.006(2) 0.001(2)
C14 0.036(4) 0.027(4) 0.024(4) -0.005(3) 0.000(3) -0.001(3)
O15 0.075(4) 0.026(3) 0.018(3) -0.004(2) -0.001(3) 0.000(3)
C15 0.029(4) 0.023(4) 0.020(3) -0.004(3) 0.002(3) -0.017(3)
O16 0.022(2) 0.021(3) 0.052(3) -0.010(2) -0.010(2) -0.0033(19)
C16 0.032(4) 0.029(4) 0.024(4) 0.005(3) 0.001(3) -0.013(3)
O17 0.036(3) 0.026(3) 0.021(3) -0.003(2) -0.005(2) -0.009(2)
C17 0.057(5) 0.022(4) 0.026(4) 0.001(3) 0.005(4) -0.015(3)
O18 0.117(6) 0.023(3) 0.021(3) 0.008(2) 0.018(3) 0.008(3)
C18 0.036(4) 0.024(3) 0.016(3) -0.001(3) 0.000(3) -0.006(3)
C19 0.023(3) 0.024(3) 0.023(4) 0.003(3) -0.001(3) -0.008(3)
O20 0.065(4) 0.025(3) 0.024(3) -0.003(2) 0.008(3) -0.023(3)
C20 0.020(3) 0.032(4) 0.011(3) 0.002(3) 0.003(3) -0.001(3)
O21 0.129(6) 0.024(3) 0.014(3) -0.001(2) 0.009(3) -0.019(3)
C21 0.015(3) 0.057(5) 0.013(3) 0.002(3) 0.003(3) -0.010(3)
O22 0.019(2) 0.050(3) 0.025(3) 0.012(2) 0.000(2) -0.014(2)
C22 0.024(3) 0.029(3) 0.016(3) 0.000(3) 0.005(3) -0.010(3)
O23 0.028(3) 0.059(4) 0.017(3) 0.002(2) 0.003(2) -0.018(3)
C23 0.018(3) 0.069(6) 0.013(3) -0.002(3) 0.004(3) -0.018(3)
O24 0.020(6) 0.056(9) 0.015(6) -0.013(6) 0.004(4) -0.014(6)
C24 0.014(3) 0.037(4) 0.017(3) 0.002(3) 0.000(3) -0.005(3)
O25 0.021(2) 0.029(3) 0.027(3) -0.005(2) 0.001(2) -0.0079(19)
C25 0.023(3) 0.027(4) 0.012(3) 0.002(3) -0.001(3) -0.001(3)
O26 0.032(3) 0.156(8) 0.018(3) -0.003(4) 0.001(3) 0.010(4)
C26 0.022(4) 0.042(4) 0.015(3) -0.004(3) -0.002(3) -0.007(3)
O27 0.026(2) 0.039(3) 0.017(2) 0.000(2) -0.002(2) 0.001(2)
C27 0.028(3) 0.032(4) 0.007(3) 0.000(3) -0.002(3) 0.000(3)
O28 0.025(2) 0.038(3) 0.018(2) -0.006(2) -0.004(2) 0.014(2)
C28 0.017(3) 0.025(3) 0.019(4) -0.005(3) -0.003(3) 0.001(2)
O29 0.022(2) 0.041(3) 0.011(2) 0.0001(19) 0.0027(18) 0.007(2)
C29 0.025(3) 0.019(3) 0.014(3) -0.002(2) 0.005(3) 0.001(2)
O30 0.025(3) 0.046(3) 0.019(3) 0.002(2) -0.002(2) 0.008(2)
C30 0.023(3) 0.022(3) 0.009(3) -0.003(2) -0.001(2) 0.001(3)
O31 0.020(2) 0.024(3) 0.039(3) 0.000(2) 0.000(2) 0.0037(18)
C31 0.026(3) 0.017(3) 0.014(3) -0.005(3) 0.001(3) 0.002(2)
O32 0.054(4) 0.059(4) 0.023(3) 0.004(3) 0.015(3) -0.008(3)
C32 0.021(3) 0.026(3) 0.022(4) -0.003(3) -0.002(3) 0.003(3)
O33 0.061(4) 0.061(4) 0.023(3) 0.020(3) -0.014(3) -0.015(3)
C33 0.025(3) 0.020(3) 0.019(3) -0.001(3) 0.009(3) 0.001(3)
O34 0.050(3) 0.055(4) 0.029(3) 0.004(3) 0.000(3) -0.012(3)
C34 0.028(3) 0.024(3) 0.011(3) 0.001(3) 0.005(3) 0.004(3)
O35 0.049(4) 0.072(5) 0.048(4) -0.020(3) 0.007(3) -0.020(3)
O36 0.045(4) 0.113(7) 0.042(4) 0.002(4) 0.006(3) -0.016(4)
C36 0.029(3) 0.030(4) 0.014(3) 0.000(3) -0.001(3) 0.004(3)
O37 0.098(6) 0.060(5) 0.061(5) 0.008(4) 0.009(5) -0.016(5)
O38 0.058(4) 0.116(7) 0.041(4) 0.015(4) -0.006(4) -0.012(4)
O39 0.050(4) 0.081(5) 0.059(5) -0.009(4) 0.000(4) 0.020(4)
C39 0.044(5) 0.041(4) 0.020(4) 0.002(3) 0.001(4) -0.021(4)
C40 0.041(6) 0.041(7) 0.033(7) 0.006(5) 0.000 0.000
C41 0.047(8) 0.064(9) 0.055(9) 0.010(7) 0.000 0.000
C42 0.059(10) 0.085(12) 0.072(12) -0.005(10) 0.000 0.000
C43 0.030(10) 0.021(10) 0.012(7) 0.004(6) -0.003(7) -0.019(7)
C44 0.053(12) 0.050(11) 0.14(3) 0.042(15) 0.014(15) 0.015(10)
C45 0.079(10) 0.030(7) 0.119(16) 0.014(9) 0.000 0.000
C46 0.035(5) 0.021(5) 0.017(5) 0.002(4) 0.000 0.000
C48 0.121(14) 0.033(7) 0.025(7) -0.011(5) 0.000 0.000
C49 0.072(8) 0.053(7) 0.134(13) 0.032(8) -0.029(9) -0.022(6)
C50 0.161(17) 0.077(10) 0.108(14) 0.004(10) 0.041(13) -0.015(10)
C51 0.142(16) 0.086(12) 0.20(2) 0.061(14) 0.012(17) -0.052(11)
C52 0.052(6) 0.071(7) 0.055(6) 0.009(5) 0.005(5) 0.012(5)
C53 0.099(10) 0.069(8) 0.060(7) 0.018(6) 0.006(7) -0.010(7)
C54 0.121(12) 0.086(10) 0.087(11) -0.003(8) -0.055(10) 0.013(9)
C55 0.044(6) 0.069(7) 0.086(9) 0.010(7) 0.006(6) 0.017(5)
C56 0.23(3) 0.073(11) 0.21(3) 0.001(13) 0.14(2) 0.039(14)
C57 0.060(8) 0.161(16) 0.104(13) 0.044(12) -0.013(9) 0.019(9)
N1A 0.071(11) 0.072(12) 0.022(8) 0.023(8) 0.009(8) -0.004(9)
C38A 0.071(18) 0.13(3) 0.039(14) -0.016(16) 0.017(13) -0.005(17)
C39A 0.098(18) 0.074(14) 0.029(10) 0.017(10) 0.002(11) 0.029(13)
N1B 0.037(7) 0.051(8) 0.014(6) 0.012(6) 0.003(6) -0.009(6)
O19B 0.090(19) 0.047(7) 0.031(7) -0.006(5) -0.035(9) 0.005(6)
O24B 0.028(6) 0.028(6) 0.010(5) -0.006(5) 0.009(4) -0.005(5)
C37B 0.008(6) 0.032(8) 0.023(8) -0.003(6) 0.001(6) -0.009(5)
C38B 0.054(12) 0.066(12) 0.035(10) 0.011(9) -0.019(9) -0.005(9)
C39B 0.09(2) 0.09(2) 0.033(13) 0.022(13) 0.013(13) -0.026(17)
O1W 0.088(14) 0.010(7) 0.036(10) -0.010(7) 0.025(10) -0.007(8)
O4W 0.114(11) 0.105(10) 0.046(7) -0.010(7) 0.000 0.000
O5W 0.054(12) 0.061(13) 0.12(2) 0.005(13) 0.000 0.000
O6W 0.033(8) 0.131(17) 0.046(10) 0.033(10) 0.000 0.000
O7W 0.041(8) 0.104(14) 0.105(16) -0.017(13) 0.000 0.000
O9W 0.049(11) 0.015(8) 0.019(9) 0.003(7) 0.000 0.000

_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 O16 2.063(5) . ?
Zn1 O2B 2.067(10) . ?
Zn1 O22 2.081(5) . ?
Zn1 O1 2.090(5) . ?
Zn1 O10 2.090(4) . ?
Zn1 O2 2.136(17) . ?
Zn1 O28 2.167(5) . ?
O1 Zn3 1.958(5) . ?
O1 Zn2 1.960(4) . ?
C1 O10 1.229(9) . ?
C1 O11 1.274(9) . ?
C1 C2 1.507(10) . ?
Zn2 O27 1.949(5) 6_664 ?
Zn2 O17 1.949(5) . ?
Zn2 O29 1.998(5) . ?
O2 C37A 1.25(3) . ?
N2 C40 1.300(16) . ?
N2 C42 1.45(2) . ?
N2 C41 1.49(2) . ?
C2 C9 1.381(10) . ?
C2 C3 1.407(9) . ?
Zn3 O11 1.987(5) . ?
Zn3 O4 2.005(8) . ?
Zn3 O3 2.046(8) . ?
Zn3 O32 2.043(6) 6_664 ?
Zn3 O33 2.358(6) 6_664 ?
N3 C44 1.37(3) . ?
N3 C43 1.39(2) . ?
N3 C45 1.568(17) . ?
C3 C4 1.386(9) . ?
Zn4 O31 2.066(5) 7_645 ?
Zn4 O31 2.066(5) 5_545 ?
Zn4 O13 2.089(5) 3_755 ?
Zn4 O13 2.089(5) . ?
Zn4 O6 2.125(8) . ?
Zn4 O5 2.139(7) . ?
N4 C47 1.33(4) . ?
N4 C46 1.352(14) . ?
N4 C48 1.408(15) . ?
C4 C6 1.381(10) . ?
C4 C5 1.500(9) . ?
Zn5 O14 1.939(5) 4_564 ?
Zn5 O30 1.973(5) 7_645 ?
Zn5 O12 1.978(5) . ?
Zn5 O5 1.985(3) . ?
O5 Zn5 1.985(3) 3_755 ?
N5 C49 1.266(16) . ?
N5 C50 1.37(2) . ?
N5 C51 1.457(18) . ?
C5 O13 1.256(9) . ?
C5 O12 1.267(9) . ?
Zn6 O18 1.792(7) . ?
Zn6 O7 1.987(6) . ?
Zn6 O24 2.033(11) 6_665 ?
Zn6 O8 2.103(13) . ?
Zn6 Zn6 2.116(3) 3_755 ?
Zn6 C14 2.591(8) . ?
O6 C40 1.199(14) . ?
N6 C52 1.342(14) . ?
N6 C53 1.345(16) . ?
N6 C54 1.419(16) . ?
C6 C7 1.403(9) . ?
Zn7 O7 1.831(3) . ?
Zn7 O21 1.914(6) 2_775 ?
Zn7 O24B 1.978(12) 8_565 ?
Zn7 O19B 2.155(18) 3_755 ?
O7 Zn7 1.831(3) 3_755 ?
O7 Zn6 1.987(6) 3_755 ?
O7 Zn8 2.087(6) . ?
N7 C55 1.361(14) . ?
N7 C57 1.44(2) . ?
N7 C56 1.44(2) . ?
C7 C9 1.400(9) . ?
C7 C8 1.490(10) . ?
Zn8 O9 2.057(7) . ?
Zn8 O25 2.097(5) 6_665 ?
Zn8 O25 2.097(5) 8_565 ?
Zn8 O20 2.115(5) 2_775 ?
Zn8 O20 2.115(5) 4_575 ?
O8 C43 0.800(17) 3_755 ?
O8 C43 0.800(17) . ?
O8 Zn6 2.103(13) 3_755 ?
C8 O15 1.218(9) . ?
C8 O14 1.268(9) . ?
Zn9 O34 2.046(6) . ?
Zn9 O37 2.067(8) . ?
Zn9 O35 2.073(7) . ?
Zn9 O38 2.087(8) . ?
Zn9 O36 2.094(8) . ?
Zn9 O39 2.114(7) . ?
O9 C46 1.221(13) . ?
C10 O16 1.253(9) . ?
C10 O17 1.284(9) . ?
C10 C11 1.475(9) . ?
C11 C12 1.391(10) . ?
C11 C18 1.409(10) . ?
C12 C13 1.411(9) . ?
C13 C15 1.394(10) . ?
C13 C14 1.509(10) . ?
O14 Zn5 1.939(5) 4_565 ?
C14 O19B 1.205(14) . ?
C14 O18 1.212(10) . ?
C14 O19 1.337(15) . ?
C15 C16 1.376(11) . ?
C16 C18 1.380(10) . ?
C16 C17 1.515(10) . ?
C17 O21 1.238(10) . ?
C17 O20 1.263(9) . ?
C19 O23 1.241(9) . ?
C19 O22 1.260(9) . ?
C19 C20 1.498(9) . ?
O20 Zn8 2.115(5) 2_774 ?
C20 C21 1.383(10) . ?
C20 C27 1.417(9) . ?
O21 Zn7 1.914(6) 2_774 ?
C21 C22 1.408(9) . ?
C22 C24 1.385(10) . ?
C22 C23 1.489(10) . ?
C23 O24 1.225(13) . ?
C23 O25 1.247(9) . ?
C23 O24B 1.385(14) . ?
O24 Zn6 2.033(11) 6_664 ?
C24 C25 1.413(9) . ?
O25 Zn8 2.097(4) 6_664 ?
C25 C27 1.375(10) . ?
C25 C26 1.504(10) . ?
O26 C26 1.238(10) . ?
C26 O27 1.269(9) . ?
O27 Zn2 1.949(5) 6_665 ?
O28 C28 1.274(8) . ?
C28 O29 1.247(8) . ?
C28 C29 1.486(9) . ?
C29 C30 1.384(10) . ?
C29 C36 1.388(10) . ?
O30 C32 1.260(9) . ?
O30 Zn5 1.973(5) 7_655 ?
C30 C31 1.399(9) . ?
O31 C32 1.246(9) . ?
O31 Zn4 2.066(5) 5_455 ?
C31 C33 1.400(10) . ?
C31 C32 1.505(9) . ?
O32 C39 1.214(10) . ?
O32 Zn3 2.043(6) 6_665 ?
O33 C39 1.263(11) . ?
O33 Zn3 2.358(6) 6_665 ?
C33 C34 1.383(10) . ?
C34 C36 1.432(10) . ?
C34 C39 1.485(10) . ?
O37 C49 1.197(15) . ?
O38 C52 1.273(13) . ?
O39 C55 1.158(14) . ?
C43 C43 1.41(4) 3_755 ?
C45 N3 1.568(17) 3_755 ?
N1A C38A 1.31(3) . ?
N1A C37A 1.41(3) . ?
N1A C39A 1.48(3) . ?
N1B C37B 1.33(2) . ?
N1B C39B 1.44(2) . ?
N1B C38B 1.48(2) . ?
O2B C37B 1.22(2) . ?
O19B Zn7 2.155(18) 3_755 ?
O24B Zn7 1.978(12) 8_464 ?

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
O16 Zn1 O2B 81.0(4) . . ?
O16 Zn1 O22 171.6(2) . . ?
O2B Zn1 O22 95.4(4) . . ?
O16 Zn1 O1 90.9(2) . . ?
O2B Zn1 O1 171.8(3) . . ?
O22 Zn1 O1 92.48(19) . . ?
O16 Zn1 O10 93.0(2) . . ?
O2B Zn1 O10 88.4(3) . . ?
O22 Zn1 O10 94.5(2) . . ?
O1 Zn1 O10 93.14(19) . . ?
O16 Zn1 O2 96.9(5) . . ?
O2B Zn1 O2 15.9(4) . . ?
O22 Zn1 O2 79.6(5) . . ?
O1 Zn1 O2 172.1(5) . . ?
O10 Zn1 O2 87.9(4) . . ?
O16 Zn1 O28 87.5(2) . . ?
O2B Zn1 O28 86.8(3) . . ?
O22 Zn1 O28 84.7(2) . . ?
O1 Zn1 O28 91.80(18) . . ?
O10 Zn1 O28 175.0(2) . . ?
O2 Zn1 O28 87.1(4) . . ?
Zn3 O1 Zn2 118.6(2) . . ?
Zn3 O1 Zn1 115.7(2) . . ?
Zn2 O1 Zn1 105.0(2) . . ?
O10 C1 O11 125.7(7) . . ?
O10 C1 C2 116.8(6) . . ?
O11 C1 C2 117.4(6) . . ?
O27 Zn2 O17 120.4(2) 6_664 . ?
O27 Zn2 O1 114.8(2) 6_664 . ?
O17 Zn2 O1 111.1(2) . . ?
O27 Zn2 O29 100.7(2) 6_664 . ?
O17 Zn2 O29 103.8(2) . . ?
O1 Zn2 O29 103.2(2) . . ?
C37A O2 Zn1 114.1(15) . . ?
C40 N2 C42 116.4(14) . . ?
C40 N2 C41 127.9(14) . . ?
C42 N2 C41 115.7(11) . . ?
C9 C2 C3 119.7(6) . . ?
C9 C2 C1 120.3(6) . . ?
C3 C2 C1 119.9(6) . . ?
O1 Zn3 O11 103.4(2) . . ?
O1 Zn3 O4 105.2(3) . . ?
O11 Zn3 O4 102.8(4) . . ?
O1 Zn3 O3 56.0(3) . . ?
O11 Zn3 O3 73.4(4) . . ?
O4 Zn3 O3 157.6(4) . . ?
O1 Zn3 O32 143.3(2) . 6_664 ?
O11 Zn3 O32 98.2(3) . 6_664 ?
O4 Zn3 O32 98.4(3) . 6_664 ?
O3 Zn3 O32 104.0(3) . 6_664 ?
O1 Zn3 O33 86.1(2) . 6_664 ?
O11 Zn3 O33 113.4(3) . 6_664 ?
O4 Zn3 O33 138.5(3) . 6_664 ?
O3 Zn3 O33 58.5(3) . 6_664 ?
O32 Zn3 O33 57.9(2) 6_664 6_664 ?
C44 N3 C43 126.8(17) . . ?
C44 N3 C45 118.9(13) . . ?
C43 N3 C45 113.5(13) . . ?
C4 C3 C2 120.0(6) . . ?
O31 Zn4 O31 97.2(3) 7_645 5_545 ?
O31 Zn4 O13 173.9(2) 7_645 3_755 ?
O31 Zn4 O13 88.3(2) 5_545 3_755 ?
O31 Zn4 O13 88.3(2) 7_645 . ?
O31 Zn4 O13 173.9(2) 5_545 . ?
O13 Zn4 O13 86.0(3) 3_755 . ?
O31 Zn4 O6 92.0(2) 7_645 . ?
O31 Zn4 O6 92.0(2) 5_545 . ?
O13 Zn4 O6 85.4(2) 3_755 . ?
O13 Zn4 O6 85.4(2) . . ?
O31 Zn4 O5 89.24(19) 7_645 . ?
O31 Zn4 O5 89.24(19) 5_545 . ?
O13 Zn4 O5 93.22(19) 3_755 . ?
O13 Zn4 O5 93.22(19) . . ?
O6 Zn4 O5 178.2(3) . . ?
C47 N4 C46 124(2) . . ?
C47 N4 C48 112(2) . . ?
C46 N4 C48 123.5(10) . . ?
C6 C4 C3 119.3(6) . . ?
C6 C4 C5 119.8(6) . . ?
C3 C4 C5 120.9(6) . . ?
O14 Zn5 O30 122.0(2) 4_564 7_645 ?
O14 Zn5 O12 107.1(2) 4_564 . ?
O30 Zn5 O12 106.4(2) 7_645 . ?
O14 Zn5 O5 110.3(3) 4_564 . ?
O30 Zn5 O5 104.2(2) 7_645 . ?
O12 Zn5 O5 105.6(2) . . ?
Zn5 O5 Zn5 134.9(3) . 3_755 ?
Zn5 O5 Zn4 103.45(19) . . ?
Zn5 O5 Zn4 103.45(19) 3_755 . ?
C49 N5 C50 118.7(13) . . ?
C49 N5 C51 124.5(15) . . ?
C50 N5 C51 114.3(15) . . ?
O13 C5 O12 124.4(6) . . ?
O13 C5 C4 116.9(6) . . ?
O12 C5 C4 118.5(6) . . ?
O18 Zn6 O7 127.4(3) . . ?
O18 Zn6 O24 106.5(4) . 6_665 ?
O7 Zn6 O24 103.8(4) . 6_665 ?
O18 Zn6 O8 105.5(5) . . ?
O7 Zn6 O8 106.2(4) . . ?
O24 Zn6 O8 105.8(6) 6_665 . ?
O18 Zn6 Zn6 107.6(3) . 3_755 ?
O7 Zn6 Zn6 57.82(11) . 3_755 ?
O24 Zn6 Zn6 145.5(3) 6_665 3_755 ?
O8 Zn6 Zn6 59.8(2) . 3_755 ?
O18 Zn6 C14 24.4(2) . . ?
O7 Zn6 C14 104.5(3) . . ?
O24 Zn6 C14 109.0(4) 6_665 . ?
O8 Zn6 C14 125.6(5) . . ?
Zn6 Zn6 C14 104.09(17) 3_755 . ?
C40 O6 Zn4 131.1(9) . . ?
C52 N6 C53 122.5(11) . . ?
C52 N6 C54 121.7(12) . . ?
C53 N6 C54 115.7(12) . . ?
C4 C6 C7 122.2(6) . . ?
O7 Zn7 O21 100.8(3) . 2_775 ?
O7 Zn7 O24B 109.0(4) . 8_565 ?
O21 Zn7 O24B 107.1(4) 2_775 8_565 ?
O7 Zn7 O19B 98.8(7) . 3_755 ?
O21 Zn7 O19B 108.7(4) 2_775 3_755 ?
O24B Zn7 O19B 128.9(6) 8_565 3_755 ?
Zn7 O7 Zn7 133.6(4) 3_755 . ?
Zn7 O7 Zn6 60.98(13) 3_755 . ?
Zn7 O7 Zn6 119.6(3) . . ?
Zn7 O7 Zn6 119.6(3) 3_755 3_755 ?
Zn7 O7 Zn6 60.98(13) . 3_755 ?
Zn6 O7 Zn6 64.4(2) . 3_755 ?
Zn7 O7 Zn8 109.52(19) 3_755 . ?
Zn7 O7 Zn8 109.52(19) . . ?
Zn6 O7 Zn8 116.0(3) . . ?
Zn6 O7 Zn8 116.0(3) 3_755 . ?
C55 N7 C57 123.7(13) . . ?
C55 N7 C56 120.0(17) . . ?
C57 N7 C56 115.9(15) . . ?
C9 C7 C6 117.4(6) . . ?
C9 C7 C8 120.6(6) . . ?
C6 C7 C8 121.9(6) . . ?
O9 Zn8 O7 177.0(3) . . ?
O9 Zn8 O25 88.8(2) . 6_665 ?
O7 Zn8 O25 89.21(19) . 6_665 ?
O9 Zn8 O25 88.8(2) . 8_565 ?
O7 Zn8 O25 89.21(19) . 8_565 ?
O25 Zn8 O25 96.6(3) 6_665 8_565 ?
O9 Zn8 O20 89.5(2) . 2_775 ?
O7 Zn8 O20 92.7(2) . 2_775 ?
O25 Zn8 O20 173.2(2) 6_665 2_775 ?
O25 Zn8 O20 90.0(2) 8_565 2_775 ?
O9 Zn8 O20 89.5(2) . 4_575 ?
O7 Zn8 O20 92.7(2) . 4_575 ?
O25 Zn8 O20 90.0(2) 6_665 4_575 ?
O25 Zn8 O20 173.2(2) 8_565 4_575 ?
O20 Zn8 O20 83.4(4) 2_775 4_575 ?
C43 O8 C43 123(4) 3_755 . ?
C43 O8 Zn6 148(2) 3_755 3_755 ?
C43 O8 Zn6 87.9(19) . 3_755 ?
C43 O8 Zn6 87.9(19) 3_755 . ?
C43 O8 Zn6 148(2) . . ?
Zn6 O8 Zn6 60.4(4) 3_755 . ?
O15 C8 O14 124.5(7) . . ?
O15 C8 C7 120.1(6) . . ?
O14 C8 C7 115.4(6) . . ?
O34 Zn9 O37 83.5(3) . . ?
O34 Zn9 O35 93.5(3) . . ?
O37 Zn9 O35 176.6(3) . . ?
O34 Zn9 O38 170.7(3) . . ?
O37 Zn9 O38 89.0(4) . . ?
O35 Zn9 O38 94.2(3) . . ?
O34 Zn9 O36 92.5(3) . . ?
O37 Zn9 O36 94.8(4) . . ?
O35 Zn9 O36 86.8(3) . . ?
O38 Zn9 O36 82.7(3) . . ?
O34 Zn9 O39 96.9(3) . . ?
O37 Zn9 O39 92.0(4) . . ?
O35 Zn9 O39 86.9(3) . . ?
O38 Zn9 O39 88.8(3) . . ?
O36 Zn9 O39 169.0(3) . . ?
C46 O9 Zn8 122.4(7) . . ?
C2 C9 C7 121.3(6) . . ?
C1 O10 Zn1 133.7(5) . . ?
O16 C10 O17 125.2(6) . . ?
O16 C10 C11 118.0(6) . . ?
O17 C10 C11 116.7(6) . . ?
C1 O11 Zn3 120.3(5) . . ?
C12 C11 C18 119.9(6) . . ?
C12 C11 C10 118.6(6) . . ?
C18 C11 C10 121.5(6) . . ?
C5 O12 Zn5 114.4(4) . . ?
C11 C12 C13 119.4(6) . . ?
C5 O13 Zn4 136.1(5) . . ?
C15 C13 C12 119.8(6) . . ?
C15 C13 C14 120.6(6) . . ?
C12 C13 C14 119.5(6) . . ?
C8 O14 Zn5 110.1(5) . 4_565 ?
O19B C14 O18 119.8(9) . . ?
O19B C14 O19 35.8(10) . . ?
O18 C14 O19 118.7(8) . . ?
O19B C14 C13 116.5(9) . . ?
O18 C14 C13 121.8(7) . . ?
O19 C14 C13 115.0(8) . . ?
O19B C14 Zn6 82.6(7) . . ?
O18 C14 Zn6 37.7(4) . . ?
O19 C14 Zn6 85.4(6) . . ?
C13 C14 Zn6 159.1(5) . . ?
C16 C15 C13 120.1(6) . . ?
C10 O16 Zn1 132.8(5) . . ?
C15 C16 C18 121.0(7) . . ?
C15 C16 C17 120.1(6) . . ?
C18 C16 C17 118.8(7) . . ?
C10 O17 Zn2 122.8(4) . . ?
O21 C17 O20 125.4(7) . . ?
O21 C17 C16 118.1(7) . . ?
O20 C17 C16 116.5(7) . . ?
C14 O18 Zn6 117.9(6) . . ?
C16 C18 C11 119.7(7) . . ?
O23 C19 O22 124.5(6) . . ?
O23 C19 C20 118.2(6) . . ?
O22 C19 C20 117.3(6) . . ?
C17 O20 Zn8 131.3(5) . 2_774 ?
C21 C20 C27 119.1(6) . . ?
C21 C20 C19 121.2(6) . . ?
C27 C20 C19 119.7(6) . . ?
C17 O21 Zn7 122.3(5) . 2_774 ?
C20 C21 C22 121.1(6) . . ?
C19 O22 Zn1 127.0(4) . . ?
C24 C22 C21 119.5(6) . . ?
C24 C22 C23 119.3(6) . . ?
C21 C22 C23 121.1(6) . . ?
O24 C23 O25 120.0(9) . . ?
O24 C23 O24B 35.2(7) . . ?
O25 C23 O24B 125.4(8) . . ?
O24 C23 C22 119.4(8) . . ?
O25 C23 C22 117.2(6) . . ?
O24B C23 C22 114.4(8) . . ?
C23 O24 Zn6 120.8(8) . 6_664 ?
C22 C24 C25 119.3(6) . . ?
C23 O25 Zn8 133.6(5) . 6_664 ?
C27 C25 C24 121.0(6) . . ?
C27 C25 C26 121.6(6) . . ?
C24 C25 C26 117.4(6) . . ?
O26 C26 O27 121.7(7) . . ?
O26 C26 C25 121.5(7) . . ?
O27 C26 C25 116.7(6) . . ?
C26 O27 Zn2 106.5(4) . 6_665 ?
C25 C27 C20 119.8(6) . . ?
C28 O28 Zn1 134.5(4) . . ?
O29 C28 O28 124.9(6) . . ?
O29 C28 C29 117.3(6) . . ?
O28 C28 C29 117.8(6) . . ?
C28 O29 Zn2 116.8(4) . . ?
C30 C29 C36 120.4(6) . . ?
C30 C29 C28 120.0(6) . . ?
C36 C29 C28 119.6(6) . . ?
C32 O30 Zn5 126.6(5) . 7_655 ?
C29 C30 C31 120.1(6) . . ?
C32 O31 Zn4 127.1(5) . 5_455 ?
C33 C31 C30 120.0(6) . . ?
C33 C31 C32 119.1(6) . . ?
C30 C31 C32 120.9(6) . . ?
C39 O32 Zn3 98.9(6) . 6_665 ?
O31 C32 O30 127.3(6) . . ?
O31 C32 C31 116.4(6) . . ?
O30 C32 C31 116.3(6) . . ?
C39 O33 Zn3 82.9(5) . 6_665 ?
C34 C33 C31 120.7(6) . . ?
C33 C34 C36 118.8(6) . . ?
C33 C34 C39 119.9(7) . . ?
C36 C34 C39 121.3(7) . . ?
C29 C36 C34 120.0(6) . . ?
C49 O37 Zn9 128.4(11) . . ?
C52 O38 Zn9 123.9(7) . . ?
C55 O39 Zn9 129.3(8) . . ?
O32 C39 O33 120.3(7) . . ?
O32 C39 C34 121.1(8) . . ?
O33 C39 C34 118.6(7) . . ?
O6 C40 N2 120.4(13) . . ?
O8 C43 N3 137(3) . . ?
O8 C43 C43 28(2) . 3_755 ?
N3 C43 C43 108.8(11) . 3_755 ?
N3 C45 N3 94.5(12) . 3_755 ?
O9 C46 N4 127.8(9) . . ?
O37 C49 N5 128.6(17) . . ?
O38 C52 N6 121.6(11) . . ?
O39 C55 N7 122.2(13) . . ?
C38A N1A C37A 126(2) . . ?
C38A N1A C39A 114(2) . . ?
C37A N1A C39A 118.9(19) . . ?
O2 C37A N1A 123(2) . . ?
C37B N1B C39B 126.1(17) . . ?
C37B N1B C38B 118.5(13) . . ?
C39B N1B C38B 115.4(17) . . ?
C37B O2B Zn1 123.0(10) . . ?
C14 O19B Zn7 104.1(13) . 3_755 ?
C23 O24B Zn7 121.4(7) . 8_464 ?
O2B C37B N1B 126.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.353

data_2
_database_code_depnum_ccdc_archive 'CCDC 752796'
#TrackingRef 'B922690G_Revised_CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 N O18 Zn2'
_chemical_formula_weight         700.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   7.83340(10)
_cell_length_b                   17.2763(4)
_cell_length_c                   9.4450(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.475(2)
_cell_angle_gamma                90.00
_cell_volume                     1256.91(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3243
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      28.28

_exptl_crystal_description       Needles
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56992
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         28.30
_reflns_number_total             6232
_reflns_number_gt                5880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0382P)^2^+0.6575P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_number_reflns         6232
_refine_ls_number_parameters     386
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38862(4) 0.326156(16) 0.26230(3) 0.01458(7) Uani 1 1 d . . .
Zn2 Zn 0.76805(4) 0.250553(15) 0.48981(3) 0.01456(7) Uani 1 1 d D . .
O5 O 0.9444(2) 0.32906(12) 0.5768(2) 0.0220(4) Uani 1 1 d . . .
O8 O 0.6736(2) 0.32046(12) 0.2866(2) 0.0175(4) Uani 1 1 d . . .
O7 O 0.1238(2) 0.32494(14) 0.2820(2) 0.0225(4) Uani 1 1 d D . .
O11 O 0.5871(3) 0.16761(11) 0.4243(2) 0.0189(4) Uani 1 1 d . . .
O9 O 0.8201(3) 0.18384(12) 0.6780(2) 0.0200(4) Uani 1 1 d D . .
O12 O 0.5693(3) -0.10380(11) 0.5662(2) 0.0188(4) Uani 1 1 d . . .
O2 O 1.1979(3) 0.70454(12) 0.8539(2) 0.0225(4) Uani 1 1 d . . .
O13 O 0.4170(3) -0.18882(10) 0.4152(2) 0.0196(4) Uani 1 1 d . . .
C13 C 0.4271(3) -0.05899(14) 0.3368(3) 0.0149(5) Uani 1 1 d . . .
C15 C 0.3217(3) -0.07532(15) 0.2052(3) 0.0161(5) Uani 1 1 d . . .
H15 H 0.2911 -0.1273 0.1797 0.019 Uiso 1 1 calc R . .
C1 C 1.1302(3) 0.66422(15) 0.7464(3) 0.0164(5) Uani 1 1 d . . .
O10 O 0.3837(3) 0.21211(12) 0.2445(2) 0.0218(4) Uani 1 1 d . . .
C11 C 0.4148(3) 0.07704(15) 0.2786(3) 0.0142(5) Uani 1 1 d . . .
C18 C 0.3044(3) 0.06156(15) 0.1487(3) 0.0159(5) Uani 1 1 d . . .
H18 H 0.2588 0.1027 0.0863 0.019 Uiso 1 1 calc R . .
C7 C 1.0511(4) 0.45076(15) 0.6643(3) 0.0173(5) Uani 1 1 d . . .
C4 C 1.2261(4) 0.46294(17) 0.9017(3) 0.0198(5) Uani 1 1 d . . .
C9 C 1.0462(3) 0.53127(15) 0.6511(3) 0.0151(5) Uani 1 1 d . . .
H9 H 0.9842 0.5545 0.5659 0.018 Uiso 1 1 calc R . .
C6 C 1.1421(4) 0.41697(16) 0.7901(3) 0.0187(5) Uani 1 1 d . . .
H6 H 1.1465 0.3622 0.7992 0.022 Uiso 1 1 calc R . .
C3 C 1.2198(4) 0.54327(17) 0.8871(3) 0.0190(5) Uani 1 1 d . . .
H3 H 1.2767 0.5748 0.9637 0.023 Uiso 1 1 calc R . .
C5 C 1.3105(4) 0.4271(2) 1.0419(3) 0.0264(6) Uani 1 1 d . . .
C16 C 0.2613(3) -0.01547(15) 0.1110(3) 0.0158(5) Uani 1 1 d . . .
C12 C 0.4768(3) 0.01729(15) 0.3717(3) 0.0150(5) Uani 1 1 d . . .
H12 H 0.5533 0.0282 0.4595 0.018 Uiso 1 1 calc R . .
C2 C 1.1318(3) 0.57778(15) 0.7623(3) 0.0163(5) Uani 1 1 d . . .
C10 C 0.4661(3) 0.15894(14) 0.3190(3) 0.0149(5) Uani 1 1 d . . .
O6 O 0.8790(3) 0.43129(11) 0.4319(2) 0.0216(4) Uani 1 1 d . . .
O15 O 0.0759(4) 0.03015(13) -0.0929(3) 0.0405(6) Uani 1 1 d . . .
H15A H 0.0100 0.0179 -0.1701 0.049 Uiso 1 1 calc R . .
O14 O 0.1087(3) -0.09792(13) -0.0713(2) 0.0274(5) Uani 1 1 d . . .
O4 O 1.3179(3) 0.35455(14) 1.0522(2) 0.0315(5) Uani 1 1 d D . .
O3 O 1.3648(4) 0.47037(18) 1.1456(3) 0.0470(7) Uani 1 1 d . . .
C8 C 0.9503(3) 0.40054(15) 0.5487(3) 0.0168(5) Uani 1 1 d . . .
C17 C 0.1428(4) -0.03243(16) -0.0272(3) 0.0201(5) Uani 1 1 d . . .
C14 C 0.4756(3) -0.12215(15) 0.4469(3) 0.0153(5) Uani 1 1 d . . .
O1 O 1.0629(2) 0.69352(11) 0.6249(2) 0.0178(4) Uani 1 1 d . . .
H7A H 0.073(4) 0.2869(14) 0.324(3) 0.021 Uiso 1 1 d D . .
H7B H 0.039(3) 0.3515(18) 0.226(3) 0.021 Uiso 1 1 d D . .
H9A H 0.835(5) 0.1328(5) 0.668(4) 0.021 Uiso 1 1 d D . .
H9B H 0.877(4) 0.199(2) 0.7650(17) 0.021 Uiso 1 1 d D . .
O18 O -0.1484(3) 0.01926(13) -0.3300(2) 0.0252(5) Uani 1 1 d . . .
O17 O 1.0099(4) 0.23403(14) 0.9331(2) 0.0404(6) Uani 1 1 d D A 4
O16 O 1.6348(4) 0.53585(16) 1.2942(4) 0.0595(9) Uani 1 1 d D . .
N1 N 1.4286(4) 0.18901(18) 0.7145(3) 0.0327(6) Uani 1 1 d . B 2
C19 C 1.2591(5) 0.2154(3) 0.6336(5) 0.0492(10) Uani 1 1 d . B 1
H19A H 1.1657 0.1942 0.6784 0.074 Uiso 1 1 calc R B 1
H19B H 1.2449 0.1974 0.5338 0.074 Uiso 1 1 calc R B 1
H19C H 1.2543 0.2721 0.6352 0.074 Uiso 1 1 calc R B 1
C20 C 1.4641(4) 0.2138(2) 0.8703(3) 0.0453(9) Uani 1 1 d . B 3
H20A H 1.4779 0.2702 0.8758 0.068 Uiso 1 1 calc R B 3
H20B H 1.5708 0.1890 0.9201 0.068 Uiso 1 1 calc R B 3
H20C H 1.3667 0.1984 0.9161 0.068 Uiso 1 1 calc R B 3
H8A H 0.7465 0.3660 0.3262 0.054 Uiso 1 1 d R . .
H1B H 1.4388 0.1384 0.7416 0.054 Uiso 1 1 d R . .
H1A H 1.5189 0.2032 0.6747 0.054 Uiso 1 1 d R . .
H18B H -0.2371 0.0019 -0.3017 0.054 Uiso 1 1 d R . .
H18A H -0.1059 -0.0032 -0.3943 0.054 Uiso 1 1 d R . .
H8B H 0.7310 0.2982 0.2251 0.054 Uiso 1 1 d R . .
H17A H 0.9338 0.2280 0.9891 0.054 Uiso 1 1 d RD . .
H17B H 1.0340 0.2875 0.9378 0.054 Uiso 1 1 d RD . .
H16B H 1.7243 0.5081 1.3642 0.054 Uiso 1 1 d R . .
H16A H 1.5528 0.5010 1.2377 0.054 Uiso 1 1 d RD . .

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 0.01914(15) 0.00925(13) 0.01362(14) 0.00018(12) -0.00158(10) 0.00071(12)
Zn2 0.01827(14) 0.00925(13) 0.01461(14) -0.00021(11) -0.00114(10) -0.00104(11)
O5 0.0243(9) 0.0127(8) 0.0252(10) 0.0024(9) -0.0052(7) -0.0040(8)
O8 0.0200(9) 0.0131(8) 0.0197(9) 0.0000(8) 0.0040(7) -0.0002(8)
O7 0.0173(9) 0.0216(9) 0.0274(10) 0.0075(10) 0.0009(8) 0.0004(9)
O11 0.0226(10) 0.0121(9) 0.0188(10) 0.0002(7) -0.0047(8) -0.0035(7)
O9 0.0276(11) 0.0135(9) 0.0167(9) 0.0028(8) -0.0021(8) 0.0002(8)
O12 0.0214(9) 0.0146(9) 0.0181(9) 0.0044(7) -0.0026(8) -0.0033(8)
O2 0.0328(11) 0.0166(9) 0.0168(9) -0.0047(8) 0.0006(8) -0.0062(8)
O13 0.0288(10) 0.0084(9) 0.0217(10) 0.0012(7) 0.0050(8) -0.0024(7)
C13 0.0164(12) 0.0107(11) 0.0167(12) 0.0002(9) 0.0010(10) 0.0002(9)
C15 0.0194(12) 0.0116(11) 0.0167(12) -0.0020(9) 0.0016(10) -0.0035(10)
C1 0.0192(13) 0.0138(12) 0.0162(12) -0.0028(10) 0.0031(10) -0.0048(10)
O10 0.0255(10) 0.0107(9) 0.0251(11) 0.0003(8) -0.0061(8) 0.0000(7)
C11 0.0152(12) 0.0102(11) 0.0171(13) -0.0004(9) 0.0027(10) -0.0029(9)
C18 0.0177(12) 0.0129(12) 0.0156(12) 0.0019(10) -0.0012(10) -0.0010(9)
C7 0.0179(12) 0.0153(12) 0.0182(13) 0.0014(10) 0.0015(10) -0.0008(10)
C4 0.0205(13) 0.0226(14) 0.0160(13) 0.0023(11) 0.0027(10) 0.0013(11)
C9 0.0172(12) 0.0134(12) 0.0145(12) 0.0025(9) 0.0023(10) -0.0016(9)
C6 0.0222(13) 0.0156(12) 0.0184(13) 0.0042(10) 0.0037(10) 0.0003(10)
C3 0.0195(13) 0.0224(14) 0.0142(13) -0.0008(10) 0.0010(10) -0.0015(11)
C5 0.0264(15) 0.0359(17) 0.0167(14) 0.0081(12) 0.0033(12) 0.0095(13)
C16 0.0180(12) 0.0145(12) 0.0144(12) 0.0000(10) 0.0015(10) -0.0031(10)
C12 0.0150(12) 0.0136(12) 0.0152(12) 0.0012(10) -0.0007(10) -0.0009(9)
C2 0.0184(12) 0.0130(12) 0.0180(13) 0.0004(10) 0.0045(10) -0.0019(9)
C10 0.0175(12) 0.0112(11) 0.0158(12) 0.0002(9) 0.0028(10) -0.0015(9)
O6 0.0298(11) 0.0137(9) 0.0186(10) 0.0009(7) -0.0026(8) -0.0002(8)
O15 0.0599(17) 0.0221(11) 0.0275(12) 0.0038(9) -0.0237(11) -0.0032(11)
O14 0.0316(11) 0.0216(10) 0.0239(10) -0.0066(9) -0.0087(9) -0.0015(9)
O4 0.0341(12) 0.0361(13) 0.0247(11) 0.0164(10) 0.0065(9) 0.0115(10)
O3 0.0578(18) 0.0598(18) 0.0170(12) -0.0022(12) -0.0098(11) 0.0195(14)
C8 0.0199(13) 0.0101(11) 0.0202(13) -0.0009(10) 0.0034(10) -0.0016(10)
C17 0.0235(14) 0.0180(13) 0.0173(13) -0.0020(10) -0.0003(11) -0.0032(11)
C14 0.0152(12) 0.0127(11) 0.0178(13) 0.0028(9) 0.0023(10) 0.0005(9)
O1 0.0198(9) 0.0144(9) 0.0178(9) 0.0019(7) 0.0000(7) -0.0017(7)
O18 0.0325(12) 0.0211(10) 0.0204(10) 0.0007(8) 0.0005(9) -0.0009(9)
O17 0.0650(17) 0.0366(14) 0.0206(11) -0.0053(9) 0.0108(11) -0.0161(12)
O16 0.0489(18) 0.0316(15) 0.090(3) 0.0130(15) -0.0088(16) 0.0035(12)
N1 0.0273(14) 0.0355(16) 0.0355(16) 0.0048(13) 0.0059(12) -0.0008(12)
C19 0.0282(18) 0.058(3) 0.058(3) 0.009(2) -0.0001(17) 0.0040(17)
C20 0.056(2) 0.045(2) 0.033(2) 0.0011(17) 0.0031(17) -0.0043(19)

_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 O10 1.977(2) . ?
Zn1 O12 2.0009(19) 2_656 ?
Zn1 O4 2.021(2) 1_454 ?
Zn1 O7 2.1160(19) . ?
Zn1 O8 2.2046(19) . ?
Zn2 O5 2.003(2) . ?
Zn2 O11 2.0314(19) . ?
Zn2 O9 2.095(2) . ?
Zn2 O1 2.1024(19) 2_746 ?
Zn2 O13 2.116(2) 2_656 ?
Zn2 O8 2.2741(19) . ?
O5 C8 1.266(3) . ?
O11 C10 1.252(3) . ?
O12 C14 1.268(3) . ?
O12 Zn1 2.0009(19) 2_646 ?
O2 C1 1.265(3) . ?
O13 C14 1.256(3) . ?
O13 Zn2 2.116(2) 2_646 ?
C13 C15 1.390(4) . ?
C13 C12 1.396(4) . ?
C13 C14 1.508(4) . ?
C15 C16 1.390(4) . ?
C1 O1 1.278(3) . ?
C1 C2 1.501(4) . ?
O10 C10 1.262(3) . ?
C11 C12 1.385(4) . ?
C11 C18 1.393(4) . ?
C11 C10 1.501(3) . ?
C18 C16 1.403(4) . ?
C7 C9 1.396(4) . ?
C7 C6 1.397(4) . ?
C7 C8 1.502(4) . ?
C4 C6 1.387(4) . ?
C4 C3 1.395(4) . ?
C4 C5 1.502(4) . ?
C9 C2 1.394(4) . ?
C3 C2 1.387(4) . ?
C5 O3 1.243(4) . ?
C5 O4 1.258(4) . ?
C16 C17 1.486(4) . ?
O6 C8 1.260(3) . ?
O15 C17 1.308(4) . ?
O14 C17 1.218(4) . ?
O4 Zn1 2.021(2) 1_656 ?
O1 Zn2 2.1024(19) 2_756 ?
N1 C19 1.478(5) . ?
N1 C20 1.509(4) . ?

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
O10 Zn1 O12 132.02(8) . 2_656 ?
O10 Zn1 O4 99.23(9) . 1_454 ?
O12 Zn1 O4 128.58(9) 2_656 1_454 ?
O10 Zn1 O7 89.62(9) . . ?
O12 Zn1 O7 87.40(8) 2_656 . ?
O4 Zn1 O7 89.47(8) 1_454 . ?
O10 Zn1 O8 88.18(8) . . ?
O12 Zn1 O8 85.87(8) 2_656 . ?
O4 Zn1 O8 101.81(8) 1_454 . ?
O7 Zn1 O8 168.70(7) . . ?
O5 Zn2 O11 173.64(8) . . ?
O5 Zn2 O9 90.64(8) . . ?
O11 Zn2 O9 83.56(8) . . ?
O5 Zn2 O1 94.38(8) . 2_746 ?
O11 Zn2 O1 89.00(8) . 2_746 ?
O9 Zn2 O1 97.79(8) . 2_746 ?
O5 Zn2 O13 88.02(8) . 2_656 ?
O11 Zn2 O13 89.11(8) . 2_656 ?
O9 Zn2 O13 87.44(8) . 2_656 ?
O1 Zn2 O13 174.21(8) 2_746 2_656 ?
O5 Zn2 O8 94.63(7) . . ?
O11 Zn2 O8 90.90(7) . . ?
O9 Zn2 O8 172.38(8) . . ?
O1 Zn2 O8 87.30(7) 2_746 . ?
O13 Zn2 O8 87.26(7) 2_656 . ?
C8 O5 Zn2 128.57(18) . . ?
Zn1 O8 Zn2 106.24(8) . . ?
C10 O11 Zn2 135.39(17) . . ?
C14 O12 Zn1 123.49(17) . 2_646 ?
C14 O13 Zn2 126.99(18) . 2_646 ?
C15 C13 C12 119.8(2) . . ?
C15 C13 C14 120.3(2) . . ?
C12 C13 C14 119.7(2) . . ?
C13 C15 C16 119.9(2) . . ?
O2 C1 O1 123.2(3) . . ?
O2 C1 C2 118.2(2) . . ?
O1 C1 C2 118.6(2) . . ?
C10 O10 Zn1 132.67(18) . . ?
C12 C11 C18 120.4(2) . . ?
C12 C11 C10 119.6(2) . . ?
C18 C11 C10 120.0(2) . . ?
C11 C18 C16 119.2(2) . . ?
C9 C7 C6 119.5(3) . . ?
C9 C7 C8 120.6(2) . . ?
C6 C7 C8 119.8(2) . . ?
C6 C4 C3 119.4(3) . . ?
C6 C4 C5 120.4(3) . . ?
C3 C4 C5 119.9(3) . . ?
C2 C9 C7 120.4(2) . . ?
C4 C6 C7 120.4(3) . . ?
C2 C3 C4 121.0(3) . . ?
O3 C5 O4 122.3(3) . . ?
O3 C5 C4 118.7(3) . . ?
O4 C5 C4 119.0(3) . . ?
C15 C16 C18 120.3(2) . . ?
C15 C16 C17 120.1(2) . . ?
C18 C16 C17 119.5(2) . . ?
C11 C12 C13 120.2(2) . . ?
C3 C2 C9 119.3(2) . . ?
C3 C2 C1 120.4(2) . . ?
C9 C2 C1 120.3(2) . . ?
O11 C10 O10 126.4(2) . . ?
O11 C10 C11 116.3(2) . . ?
O10 C10 C11 117.3(2) . . ?
C5 O4 Zn1 108.5(2) . 1_656 ?
O6 C8 O5 124.6(2) . . ?
O6 C8 C7 118.9(2) . . ?
O5 C8 C7 116.5(2) . . ?
O14 C17 O15 124.2(3) . . ?
O14 C17 C16 123.1(3) . . ?
O15 C17 C16 112.7(2) . . ?
O13 C14 O12 124.7(2) . . ?
O13 C14 C13 117.6(2) . . ?
O12 C14 C13 117.7(2) . . ?
C1 O1 Zn2 116.91(17) . 2_756 ?
C19 N1 C20 113.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.079