# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?
loop_
_publ_author_name
_publ_author_address
'Deyun Ma'
;
School of Chemistry and Chemical Engineering
South China University of Technology
Guangzhou 510640
P. R. China
;
'Yingwei Li' ''
'Zhong Li' ''

_publ_contact_author_name        'Dr Yingwei Li'
_publ_contact_author_email       liyw@scut.edu.cn

_publ_section_title              
;
Tuning the Moisture Stability of
Metal-Organic Frameworks by Incorporating Hydrophobic
Functional Groups at Different Positions of Ligands

;

_journal_coden_ASTM              ?
_journal_coeditor_code           ?

_journal_coeditor_name           ?
_journal_coeditor_notes          ?
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?

_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?

_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_page_last               ?

_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

_journal_techeditor_code         ?
_journal_techeditor_notes        ?
#TrackingRef '- SCUTC-18.cif'

#====================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             
# Name and address of author for correspondence
;
Ying-Wei, Li
School of Chemistry and Chemical Engineering
South China University of Technology
Guangzhou 510640
P. R. China
;
_publ_contact_author_fax         '86 20 22236337'
_publ_contact_author_phone       '86 20 22236337'
_publ_contact_letter             
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to J. Am. Chem. Soc.

Ying-Wei, Li
;
_publ_requested_coeditor_name    ?

# Attachment '- SCUTC-18.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 806376'
_publ_requested_joiurnal         'to be submitted'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18.59 N2 O8 Zn2'
_chemical_formula_sum            'C28 H18.59 N2 O8 Zn2'
_chemical_formula_weight         641.78

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2 '
_symmetry_space_group_name_Hall  'P 4nw 2abw '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   10.9288(4)
_cell_length_b                   10.9288(4)
_cell_length_c                   56.2966(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6724.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5300
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2597
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   '(Jacobson, 1998)'

_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  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12976
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.20
_reflns_number_total             5626
_reflns_number_gt                4933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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^)+(0.1170P)^2^+5.5159P] 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   0.34(3)
_refine_ls_number_reflns         5626
_refine_ls_number_parameters     395
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C22 C 0.4330(4) -0.0271(3) 0.28757(4) 0.0299(11) Uani 0.530(5) 1 d PGU A 2
C23 C 0.3591(4) 0.0384(4) 0.27201(6) 0.034(2) Uani 0.530(5) 1 d PGU A 2
H23 H 0.3075 0.0992 0.2778 0.041 Uiso 0.530(5) 1 calc PR A 2
C24 C 0.3624(4) 0.0131(4) 0.24782(5) 0.033(2) Uani 0.530(5) 1 d PGU A 2
H24 H 0.3129 0.0570 0.2374 0.040 Uiso 0.530(5) 1 calc PR A 2
N2 N 0.4395(3) -0.0777(3) 0.23919(4) 0.0262(9) Uani 0.530(5) 1 d PGU A 2
C25 C 0.5134(4) -0.1433(3) 0.25475(5) 0.031(2) Uani 0.530(5) 1 d PGU A 2
C26 C 0.5101(4) -0.1179(4) 0.27894(5) 0.035(2) Uani 0.530(5) 1 d PGU A 2
H26 H 0.5595 -0.1618 0.2894 0.042 Uiso 0.530(5) 1 calc PR A 2
C27 C 0.5885(6) -0.2430(5) 0.24499(8) 0.042(3) Uani 0.530(5) 1 d PGU . .
H27A H 0.6725 -0.2307 0.2494 0.064 Uiso 0.530(5) 1 calc PR A 2
H27B H 0.5815 -0.2436 0.2280 0.064 Uiso 0.530(5) 1 calc PR A 2
H27C H 0.5605 -0.3198 0.2512 0.064 Uiso 0.530(5) 1 calc PR A 2
Zn1 Zn 0.43073(5) -0.09420(5) 0.202952(8) 0.02137(14) Uani 1 1 d U . .
Zn2 Zn 0.42918(5) -0.09421(5) 0.149021(8) 0.02116(14) Uani 1 1 d U . .
O1 O 0.6136(3) -0.0842(5) 0.19694(6) 0.0527(12) Uani 1 1 d U A .
O2 O 0.6123(3) -0.0993(4) 0.15775(6) 0.0372(9) Uani 1 1 d U . .
O3 O 1.2468(3) -0.1014(5) 0.19916(6) 0.0449(11) Uani 1 1 d U . .
O4 O 1.2498(3) -0.0954(5) 0.15966(6) 0.0425(10) Uani 1 1 d U . .
O5 O 0.4240(5) 0.0892(3) 0.19473(6) 0.0494(11) Uani 1 1 d U A .
O6 O 0.4299(4) 0.0890(3) 0.15533(6) 0.0424(10) Uani 1 1 d U . .
O8 O 0.4261(4) 0.7204(3) 0.15348(6) 0.0393(9) Uani 1 1 d U . .
O7 O 0.4377(5) 0.7274(3) 0.19289(6) 0.0434(11) Uani 1 1 d U . .
N1 N 0.4187(4) 0.0525(4) 0.36225(6) 0.0270(9) Uani 1 1 d U A .
C1 C 0.6662(4) -0.0916(5) 0.17765(9) 0.0293(11) Uani 1 1 d U A .
C2 C 0.8022(4) -0.0946(4) 0.17737(8) 0.0262(10) Uani 1 1 d U . .
C3 C 0.8652(5) -0.0815(6) 0.19911(9) 0.0378(14) Uani 1 1 d U A .
H3 H 0.8216 -0.0704 0.2131 0.045 Uiso 1 1 calc R . .
C4 C 0.9919(5) -0.0852(6) 0.19959(8) 0.0334(12) Uani 1 1 d U . .
H4 H 1.0328 -0.0780 0.2140 0.040 Uiso 1 1 calc R A .
C5 C 1.0575(4) -0.0996(4) 0.17897(9) 0.0273(10) Uani 1 1 d U A .
C6 C 0.9962(4) -0.1147(5) 0.15733(8) 0.0264(11) Uani 1 1 d U . .
H6 H 1.0399 -0.1268 0.1434 0.032 Uiso 1 1 calc R A .
C7 C 0.8704(5) -0.1114(5) 0.15704(9) 0.0285(11) Uani 1 1 d U A .
H7 H 0.8300 -0.1209 0.1426 0.034 Uiso 1 1 calc R . .
C8 C 1.1949(4) -0.0983(4) 0.17912(8) 0.0260(11) Uani 1 1 d U . .
C9 C 0.4250(5) 0.1415(4) 0.17499(9) 0.0312(12) Uani 1 1 d U A .
C10 C 0.4268(5) 0.2770(5) 0.17521(9) 0.0343(12) Uani 1 1 d U . .
C11 C 0.4346(8) 0.3433(5) 0.19564(10) 0.0530(19) Uani 1 1 d U A .
H11 H 0.4395 0.3024 0.2101 0.064 Uiso 1 1 calc R . .
C12 C 0.4355(8) 0.4720(5) 0.19549(9) 0.0485(17) Uani 1 1 d U . .
H12 H 0.4407 0.5149 0.2097 0.058 Uiso 1 1 calc R A .
C13 C 0.4287(5) 0.5344(4) 0.17436(8) 0.0274(11) Uani 1 1 d U A .
C14 C 0.4159(7) 0.4657(5) 0.15326(9) 0.0435(15) Uani 1 1 d U . .
H14 H 0.4078 0.5063 0.1388 0.052 Uiso 1 1 calc R A .
C15 C 0.4151(7) 0.3405(5) 0.15367(9) 0.0446(16) Uani 1 1 d U A .
H15 H 0.4068 0.2971 0.1395 0.054 Uiso 1 1 calc R . .
C16 C 0.4321(4) 0.6725(4) 0.17356(8) 0.0262(10) Uani 1 1 d U . .
C17 C 0.4320(5) 0.0003(5) 0.31358(8) 0.0303(12) Uani 1 1 d U . .
C18 C 0.4234(5) 0.1198(4) 0.32196(9) 0.0323(11) Uani 1 1 d U A .
H18 H 0.4211 0.1847 0.3113 0.039 Uiso 1 1 calc R . .
C19 C 0.4182(5) 0.1427(4) 0.34651(8) 0.0305(11) Uani 1 1 d U . .
C20 C 0.4281(5) -0.0632(5) 0.35424(8) 0.0327(12) Uani 1 1 d U . .
H20 H 0.4309 -0.1267 0.3652 0.039 Uiso 1 1 calc R A .
C21 C 0.4338(5) -0.0914(5) 0.33023(9) 0.0385(13) Uani 1 1 d U A .
H21 H 0.4389 -0.1726 0.3254 0.046 Uiso 1 1 calc R . .
C28 C 0.4091(7) 0.2735(5) 0.35555(9) 0.0500(17) Uani 1 1 d U A .
H28A H 0.3326 0.2845 0.3636 0.075 Uiso 1 1 calc R . .
H28B H 0.4138 0.3291 0.3424 0.075 Uiso 1 1 calc R . .
H28C H 0.4752 0.2895 0.3663 0.075 Uiso 1 1 calc R . .
C22' C 0.4330(4) -0.0271(3) 0.28757(4) 0.0299(11) Uani 0.470(5) 1 d PU A 1
C23' C 0.4937(12) 0.0521(10) 0.27165(17) 0.035(3) Uani 0.470(5) 1 d PU A 1
H23' H 0.5351 0.1208 0.2772 0.042 Uiso 0.470(5) 1 calc PR A 1
C24' C 0.4900(11) 0.0246(9) 0.24740(18) 0.032(3) Uani 0.470(5) 1 d PU A 1
H24' H 0.5241 0.0796 0.2367 0.039 Uiso 0.470(5) 1 calc PR A 1
C25' C 0.3795(9) -0.1484(9) 0.25394(16) 0.022(2) Uani 0.470(5) 1 d PU A 1
C26' C 0.3804(9) -0.1259(9) 0.27909(17) 0.021(2) Uani 0.470(5) 1 d PU A 1
H26' H 0.3437 -0.1814 0.2894 0.026 Uiso 0.470(5) 1 calc PR A 1
N2' N 0.4395(3) -0.0777(3) 0.23919(4) 0.0262(9) Uani 0.470(5) 1 d PU A 1
C27' C 0.3195(12) -0.2641(12) 0.24471(19) 0.041(3) Uani 0.470(5) 1 d PU A 1

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
C22 0.034(3) 0.040(3) 0.016(2) 0.001(2) 0.002(2) 0.002(2)
C23 0.047(6) 0.034(5) 0.023(5) -0.004(4) 0.000(4) 0.007(4)
C24 0.030(5) 0.034(6) 0.035(5) -0.009(4) -0.001(4) 0.004(4)
N2 0.036(2) 0.026(2) 0.0173(17) 0.0003(16) 0.0013(16) -0.0014(19)
C25 0.033(5) 0.036(5) 0.023(4) 0.005(4) -0.005(4) 0.001(4)
C26 0.037(5) 0.037(6) 0.030(5) -0.010(4) -0.006(4) 0.001(4)
C27 0.045(6) 0.055(7) 0.027(5) -0.004(5) -0.014(5) 0.013(6)
Zn1 0.0246(3) 0.0251(3) 0.0144(2) -0.0008(2) 0.0007(2) 0.0001(2)
Zn2 0.0251(3) 0.0241(3) 0.0143(2) -0.0006(2) 0.0009(2) -0.0001(2)
O1 0.0235(18) 0.108(4) 0.0269(19) -0.016(2) 0.0005(15) 0.003(2)
O2 0.0205(16) 0.064(3) 0.0268(17) 0.0028(18) -0.0029(14) 0.0016(18)
O3 0.0289(19) 0.079(3) 0.0274(18) 0.003(2) -0.0032(15) -0.001(2)
O4 0.0269(18) 0.081(3) 0.0196(16) 0.003(2) 0.0038(14) 0.001(2)
O5 0.105(4) 0.0222(18) 0.0212(17) 0.0012(14) 0.002(2) -0.007(2)
O6 0.077(3) 0.0218(17) 0.0278(18) -0.0025(15) 0.003(2) 0.002(2)
O8 0.057(2) 0.0292(18) 0.0313(18) -0.0006(15) -0.001(2) -0.002(2)
O7 0.075(3) 0.0247(18) 0.0299(18) -0.0012(15) -0.002(2) 0.004(2)
N1 0.033(2) 0.030(2) 0.0176(18) -0.0032(16) -0.0029(17) 0.0022(18)
C1 0.031(2) 0.031(3) 0.025(2) -0.006(2) 0.002(2) -0.003(2)
C2 0.026(2) 0.028(3) 0.025(2) 0.002(2) -0.0027(19) -0.0014(19)
C3 0.033(3) 0.054(4) 0.026(3) -0.013(3) 0.003(2) -0.002(3)
C4 0.029(2) 0.051(3) 0.020(2) -0.007(2) -0.0064(19) 0.003(3)
C5 0.028(2) 0.026(2) 0.028(2) -0.003(2) 0.000(2) 0.001(2)
C6 0.024(2) 0.036(3) 0.019(2) -0.001(2) 0.0004(19) 0.002(2)
C7 0.031(3) 0.030(3) 0.024(2) -0.001(2) -0.002(2) -0.003(2)
C8 0.029(2) 0.024(2) 0.025(2) 0.000(2) -0.0047(19) 0.0009(19)
C9 0.042(3) 0.025(2) 0.026(2) -0.003(2) 0.000(3) -0.002(2)
C10 0.042(3) 0.032(3) 0.028(2) 0.004(2) -0.008(3) 0.003(2)
C11 0.102(6) 0.031(3) 0.026(3) -0.001(2) -0.005(3) -0.002(4)
C12 0.088(5) 0.034(3) 0.024(3) 0.001(2) -0.003(3) 0.012(3)
C13 0.029(2) 0.028(2) 0.025(2) -0.0033(19) 0.009(3) 0.000(2)
C14 0.080(5) 0.027(3) 0.024(2) 0.004(2) -0.012(3) 0.001(3)
C15 0.079(5) 0.038(3) 0.018(2) 0.002(2) -0.005(3) -0.007(3)
C16 0.023(2) 0.029(2) 0.027(2) 0.001(2) 0.003(2) 0.005(2)
C17 0.037(3) 0.035(3) 0.018(2) 0.000(2) -0.001(2) 0.003(3)
C18 0.043(3) 0.029(2) 0.025(2) 0.007(2) -0.002(2) 0.007(2)
C19 0.038(3) 0.029(2) 0.025(2) 0.004(2) 0.002(2) 0.001(2)
C20 0.050(3) 0.032(3) 0.017(2) 0.003(2) 0.001(2) 0.010(3)
C21 0.059(3) 0.032(3) 0.025(2) -0.001(2) 0.001(2) 0.005(3)
C28 0.095(5) 0.033(3) 0.022(2) 0.002(2) -0.007(3) 0.006(3)
C22' 0.034(3) 0.040(3) 0.016(2) 0.001(2) 0.002(2) 0.002(2)
C23' 0.061(7) 0.032(6) 0.013(4) -0.006(4) -0.006(5) -0.019(5)
C24' 0.057(7) 0.020(5) 0.019(5) 0.005(4) -0.004(5) -0.015(5)
C25' 0.018(5) 0.029(5) 0.017(5) -0.004(4) 0.011(4) -0.004(4)
C26' 0.019(5) 0.022(5) 0.023(5) -0.004(4) 0.003(4) -0.001(4)
N2' 0.036(2) 0.026(2) 0.0173(17) 0.0003(16) 0.0013(16) -0.0014(19)
C27' 0.057(8) 0.041(7) 0.024(6) 0.005(5) 0.004(5) -0.024(6)

_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
C22 C23 1.3900 . ?
C22 C26 1.3900 . ?
C22 C17 1.494(5) . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 N2 1.3900 . ?
C24 H24 0.9300 . ?
N2 C25 1.3900 . ?
N2 Zn1 2.050(2) . ?
C25 C26 1.3900 . ?
C25 C27 1.4714 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Zn1 O3 2.023(4) 1_455 ?
Zn1 O1 2.030(4) . ?
Zn1 O7 2.032(4) 1_545 ?
Zn1 O5 2.059(3) . ?
Zn1 Zn2 3.0362(6) . ?
Zn2 O6 2.033(3) . ?
Zn2 O8 2.042(4) 1_545 ?
Zn2 O4 2.050(4) 1_455 ?
Zn2 O2 2.061(3) . ?
Zn2 N1 2.084(4) 2_544 ?
O1 C1 1.231(6) . ?
O2 C1 1.269(6) . ?
O3 C8 1.263(6) . ?
O3 Zn1 2.023(4) 1_655 ?
O4 C8 1.249(6) . ?
O4 Zn2 2.050(4) 1_655 ?
O5 C9 1.250(6) . ?
O6 C9 1.248(6) . ?
O8 C16 1.248(6) . ?
O8 Zn2 2.042(4) 1_565 ?
O7 C16 1.244(6) . ?
O7 Zn1 2.032(4) 1_565 ?
N1 C19 1.325(6) . ?
N1 C20 1.346(6) . ?
N1 Zn2 2.084(4) 4 ?
C1 C2 1.486(6) . ?
C2 C7 1.379(7) . ?
C2 C3 1.412(7) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(7) . ?
C5 C8 1.503(7) . ?
C6 C7 1.375(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.482(7) . ?
C10 C11 1.362(8) . ?
C10 C15 1.402(7) . ?
C11 C12 1.406(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.412(7) . ?
C13 C16 1.510(6) . ?
C14 C15 1.369(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C21 1.372(7) . ?
C17 C18 1.392(7) . ?
C18 C19 1.406(7) . ?
C18 H18 0.9300 . ?
C19 C28 1.521(7) . ?
C20 C21 1.388(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23' C24' 1.399(14) . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25' C26' 1.437(13) . ?
C25' C27' 1.516(15) . ?
C26' H26' 0.9300 . ?
C27' C27' 1.04(2) 8 ?

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
C23 C22 C26 120.0 . . ?
C23 C22 C17 120.7(3) . . ?
C26 C22 C17 119.3(3) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 N2 120.0 . . ?
C23 C24 H24 120.0 . . ?
N2 C24 H24 120.0 . . ?
C25 N2 C24 120.0 . . ?
C25 N2 Zn1 127.51(16) . . ?
C24 N2 Zn1 112.47(16) . . ?
C26 C25 N2 120.0 . . ?
C26 C25 C27 121.9 . . ?
N2 C25 C27 118.1 . . ?
C25 C26 C22 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C26 H26 120.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 Zn1 O1 164.32(15) 1_455 . ?
O3 Zn1 O7 88.31(19) 1_455 1_545 ?
O1 Zn1 O7 88.17(19) . 1_545 ?
O3 Zn1 N2 98.90(14) 1_455 . ?
O1 Zn1 N2 96.62(14) . . ?
O7 Zn1 N2 111.10(14) 1_545 . ?
O3 Zn1 O5 88.80(19) 1_455 . ?
O1 Zn1 O5 86.8(2) . . ?
O7 Zn1 O5 150.82(14) 1_545 . ?
N2 Zn1 O5 98.04(13) . . ?
O3 Zn1 Zn2 83.63(10) 1_455 . ?
O1 Zn1 Zn2 80.72(11) . . ?
O7 Zn1 Zn2 73.82(10) 1_545 . ?
N2 Zn1 Zn2 174.44(10) . . ?
O5 Zn1 Zn2 77.00(10) . . ?
O6 Zn2 O8 162.88(14) . 1_545 ?
O6 Zn2 O4 87.64(18) . 1_455 ?
O8 Zn2 O4 86.68(18) 1_545 1_455 ?
O6 Zn2 O2 88.94(17) . . ?
O8 Zn2 O2 87.69(16) 1_545 . ?
O4 Zn2 O2 149.17(14) 1_455 . ?
O6 Zn2 N1 96.11(15) . 2_544 ?
O8 Zn2 N1 100.99(15) 1_545 2_544 ?
O4 Zn2 N1 112.48(15) 1_455 2_544 ?
O2 Zn2 N1 98.35(15) . 2_544 ?
O6 Zn2 Zn1 79.95(10) . . ?
O8 Zn2 Zn1 82.95(10) 1_545 . ?
O4 Zn2 Zn1 73.33(9) 1_455 . ?
O2 Zn2 Zn1 75.90(10) . . ?
N1 Zn2 Zn1 172.99(11) 2_544 . ?
C1 O1 Zn1 127.1(3) . . ?
C1 O2 Zn2 131.3(3) . . ?
C8 O3 Zn1 122.6(3) . 1_655 ?
C8 O4 Zn2 135.7(3) . 1_655 ?
C9 O5 Zn1 130.1(3) . . ?
C9 O6 Zn2 127.4(3) . . ?
C16 O8 Zn2 121.8(3) . 1_565 ?
C16 O7 Zn1 134.8(3) . 1_565 ?
C19 N1 C20 118.3(4) . . ?
C19 N1 Zn2 126.3(3) . 4 ?
C20 N1 Zn2 115.3(3) . 4 ?
O1 C1 O2 124.5(5) . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 117.0(4) . . ?
C7 C2 C3 118.0(4) . . ?
C7 C2 C1 123.5(4) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 C8 121.1(4) . . ?
C6 C5 C8 119.0(4) . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 122.3(5) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O4 C8 O3 124.6(4) . . ?
O4 C8 C5 118.4(4) . . ?
O3 C8 C5 117.0(4) . . ?
O6 C9 O5 125.4(4) . . ?
O6 C9 C10 117.8(4) . . ?
O5 C9 C10 116.7(4) . . ?
C11 C10 C15 118.2(5) . . ?
C11 C10 C9 122.7(5) . . ?
C15 C10 C9 119.1(5) . . ?
C10 C11 C12 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 118.0(5) . . ?
C12 C13 C16 121.4(5) . . ?
C14 C13 C16 120.6(4) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O7 C16 O8 126.3(4) . . ?
O7 C16 C13 117.2(4) . . ?
O8 C16 C13 116.4(4) . . ?
C21 C17 C18 117.0(4) . . ?
C21 C17 C22 121.5(4) . . ?
C18 C17 C22 121.4(4) . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N1 C19 C18 121.7(4) . . ?
N1 C19 C28 118.4(4) . . ?
C18 C19 C28 119.9(4) . . ?
N1 C20 C21 122.6(4) . . ?
N1 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C17 C21 C20 120.2(5) . . ?
C17 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24' C23' H23' 120.8 . . ?
C23' C24' H24' 118.9 . . ?
C26' C25' C27' 119.0(9) . . ?
C25' C26' H26' 119.9 . . ?
C27' C27' C25' 122.6(14) 8 . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.111

_iucr_refine_instruction_details 
;
TITL 1 in P43212
CELL 0.71073 10.9288 10.9288 56.2966 90.000 90.000 90.000
ZERR 8 0.0004 0.0004 0.0017 0.000 0.000 0.000
LATT -1
SYMM 0.50000 - Y , 0.50000 + X , 0.75000 + Z
SYMM - X , - Y , 0.50000 + Z
SYMM 0.50000 + Y , 0.50000 - X , 0.25000 + Z
SYMM 0.50000 + X , 0.50000 - Y , 0.25000 - Z
SYMM Y , X , - Z
SYMM 0.50000 - X , 0.50000 + Y , 0.75000 - Z
SYMM - Y , - X , 0.50000 - Z
SFAC C H N O Zn
UNIT 224 148.72 16 64 16
OMIT -3 50.4
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN 10
twin
size 0.30 0.25 0.21
exyz c22 c22'
exyz n2 n2'
eadp c22 c22'
eadp n2 n2'
damp 200
FREE C23 C25
FREE C25 C26'
FREE C25' C25
FREE C23 C26
FREE C26' C26
FREE C26 C24
FREE C23 C24'
FREE C25 C23'
FREE C26 C24'
FREE C26' C23
FREE C25' C24
FREE C24' C24
FREE C25 C24'
FREE C26 C23'
DFIX 1.45 N3 C29 N3 C30 N3 C31 N4 C32 N4 C33 N4 C34
DFIX 1.25 C31 O9 C34 O10
DFIX 1.39 0.001 H1W H2W
ISOR N3 N4 C29 C30 C31 C32 C33 C34 O9 O10
WGHT 0.117000 5.515900
BASF 0.34120
FVAR 1.372050 0.470140
temp 20
PART 2
AFIX 66
C22 1 0.432981 -0.027099 0.287571 -21.000000 0.033970 =
0.039530 0.016320 0.001120 0.001590 0.001800
C23 1 0.359109 0.038436 0.272011 -21.000000 0.046830 =
0.033690 0.022560 -0.004420 -0.000190 0.006500
AFIX 43
H23 2 0.307509 0.099218 0.277784 -21.000000 -1.200000
AFIX 65
C24 1 0.362360 0.013127 0.247823 -21.000000 0.030380 =
0.034330 0.035420 -0.009090 -0.001260 0.003740
AFIX 43
H24 2 0.312935 0.056975 0.237412 -21.000000 -1.200000
AFIX 65
N2 3 0.439482 -0.077719 0.239194 -21.000000 0.035560 =
0.025740 0.017260 0.000330 0.001300 -0.001440
C25 1 0.513354 -0.143255 0.254754 -21.000000 0.033060 =
0.036090 0.023330 0.005150 -0.005350 0.001400
C26 1 0.510104 -0.117947 0.278942 -21.000000 0.036620 =
0.037350 0.030430 -0.009960 -0.005850 0.001020
AFIX 43
H26 2 0.559530 -0.161795 0.289353 -21.000000 -1.200000
PART 0
AFIX 5
C27 1 0.588463 -0.243030 0.244987 -21.000000 0.044760 =
0.055010 0.027250 -0.004440 -0.013570 0.012930
AFIX 137
H27A 2 0.672453 -0.230700 0.249371 -21.000000 -1.500000
H27B 2 0.581471 -0.243654 0.227989 -21.000000 -1.500000
H27C 2 0.560468 -0.319830 0.251230 -21.000000 -1.500000
AFIX 0
Zn1 5 0.430726 -0.094199 0.202952 11.000000 0.024560 =
0.025120 0.014430 -0.000760 0.000680 0.000060
Zn2 5 0.429181 -0.094207 0.149021 11.000000 0.025060 =
0.024130 0.014290 -0.000590 0.000880 -0.000120
O1 4 0.613594 -0.084180 0.196938 11.000000 0.023510 =
0.107630 0.026910 -0.016320 0.000550 0.003200
O2 4 0.612268 -0.099331 0.157745 11.000000 0.020520 =
0.064320 0.026820 0.002780 -0.002950 0.001640
O3 4 1.246807 -0.101428 0.199160 11.000000 0.028900 =
0.078500 0.027370 0.003330 -0.003210 -0.000920
O4 4 1.249830 -0.095402 0.159660 11.000000 0.026940 =
0.081070 0.019570 0.002550 0.003750 0.001270
O5 4 0.424045 0.089223 0.194731 11.000000 0.104760 =
0.022220 0.021240 0.001170 0.002090 -0.006570
O6 4 0.429867 0.088994 0.155326 11.000000 0.077480 =
0.021830 0.027840 -0.002470 0.002650 0.002050
O8 4 0.426124 0.720414 0.153480 11.000000 0.057370 =
0.029160 0.031290 -0.000600 -0.000650 -0.001690
O7 4 0.437735 0.727396 0.192889 11.000000 0.075480 =
0.024740 0.029930 -0.001190 -0.002040 0.003880
N1 3 0.418685 0.052517 0.362254 11.000000 0.033490 =
0.029740 0.017650 -0.003200 -0.002870 0.002180
C1 1 0.666224 -0.091551 0.177649 11.000000 0.031120 =
0.031420 0.025270 -0.005970 0.002180 -0.002550
C2 1 0.802157 -0.094619 0.177374 11.000000 0.025700 =
0.028200 0.024730 0.001620 -0.002660 -0.001390
C3 1 0.865226 -0.081518 0.199105 11.000000 0.032510 =
0.054270 0.026490 -0.012670 0.002570 -0.001750
AFIX 43
H3 2 0.821640 -0.070358 0.213127 11.000000 -1.200000
AFIX 0
C4 1 0.991864 -0.085245 0.199593 11.000000 0.029320 =
0.051050 0.019820 -0.007150 -0.006440 0.002670
AFIX 43
H4 2 1.032824 -0.077993 0.214005 11.000000 -1.200000
AFIX 0
C5 1 1.057475 -0.099564 0.178970 11.000000 0.027930 =
0.025650 0.028190 -0.002660 0.000040 0.000620
C6 1 0.996157 -0.114685 0.157329 11.000000 0.024470 =
0.035800 0.018780 -0.001190 0.000430 0.002420
AFIX 43
H6 2 1.039873 -0.126764 0.143351 11.000000 -1.200000
AFIX 0
C7 1 0.870403 -0.111422 0.157037 11.000000 0.031460 =
0.030010 0.024170 -0.000760 -0.002420 -0.003310
AFIX 43
H7 2 0.829965 -0.120880 0.142618 11.000000 -1.200000
AFIX 0
C8 1 1.194950 -0.098289 0.179116 11.000000 0.029120 =
0.024170 0.024840 -0.000420 -0.004650 0.000880
C9 1 0.425036 0.141465 0.174988 11.000000 0.041950 =
0.025300 0.026360 -0.002900 -0.000410 -0.002230
C10 1 0.426751 0.277038 0.175207 11.000000 0.042300 =
0.032150 0.028370 0.004020 -0.007860 0.002680
C11 1 0.434606 0.343345 0.195643 11.000000 0.101740 =
0.031460 0.025820 -0.000530 -0.005460 -0.002060
AFIX 43
H11 2 0.439507 0.302394 0.210092 11.000000 -1.200000
AFIX 0
C12 1 0.435506 0.472030 0.195486 11.000000 0.087720 =
0.033600 0.024060 0.000550 -0.002610 0.011910
AFIX 43
H12 2 0.440713 0.514924 0.209718 11.000000 -1.200000
AFIX 0
C13 1 0.428713 0.534444 0.174364 11.000000 0.029130 =
0.027650 0.025390 -0.003270 0.008950 -0.000290
C14 1 0.415875 0.465702 0.153263 11.000000 0.079950 =
0.027090 0.023600 0.004050 -0.012020 0.000870
AFIX 43
H14 2 0.407805 0.506277 0.138827 11.000000 -1.200000
AFIX 0
C15 1 0.415092 0.340459 0.153669 11.000000 0.078620 =
0.037640 0.017560 0.002430 -0.005240 -0.006570
AFIX 43
H15 2 0.406761 0.297084 0.139549 11.000000 -1.200000
AFIX 0
C16 1 0.432094 0.672474 0.173564 11.000000 0.023030 =
0.028560 0.027000 0.000710 0.002880 0.005500
C17 1 0.431955 0.000275 0.313577 11.000000 0.037460 =
0.035170 0.018400 -0.000080 -0.001290 0.002640
C18 1 0.423375 0.119797 0.321956 11.000000 0.042810 =
0.028820 0.025130 0.006990 -0.002030 0.006930
AFIX 43
H18 2 0.421053 0.184697 0.311280 11.000000 -1.200000
AFIX 0
C19 1 0.418209 0.142690 0.346508 11.000000 0.037780 =
0.029140 0.024560 0.004030 0.001890 0.001280
C20 1 0.428082 -0.063177 0.354244 11.000000 0.049580 =
0.031680 0.016800 0.002700 0.001290 0.009930
AFIX 43
H20 2 0.430857 -0.126676 0.365228 11.000000 -1.200000
AFIX 0
C21 1 0.433788 -0.091363 0.330230 11.000000 0.058650 =
0.031640 0.025330 -0.001320 0.001210 0.005470
AFIX 43
H21 2 0.438869 -0.172604 0.325414 11.000000 -1.200000
AFIX 0
C28 1 0.409109 0.273513 0.355548 11.000000 0.095450 =
0.032610 0.021900 0.002180 -0.006800 0.006250
AFIX 137
H28A 2 0.332549 0.284514 0.363631 11.000000 -1.500000
H28B 2 0.413808 0.329130 0.342380 11.000000 -1.500000
H28C 2 0.475227 0.289473 0.366339 11.000000 -1.500000
PART 1
AFIX 0
C22' 1 0.432981 -0.027099 0.287571 21.000000 0.033970 =
0.039530 0.016320 0.001120 0.001590 0.001800
C23' 1 0.493672 0.052071 0.271650 21.000000 0.060840 =
0.031540 0.012640 -0.006270 -0.005520 -0.019000
AFIX 43
H23' 2 0.535054 0.120819 0.277150 21.000000 -1.200000
AFIX 0
C24' 1 0.490041 0.024579 0.247399 21.000000 0.057250 =
0.020220 0.018910 0.005420 -0.003560 -0.014930
AFIX 43
H24' 2 0.524072 0.079594 0.236666 21.000000 -1.200000
AFIX 0
C25' 1 0.379449 -0.148450 0.253945 21.000000 0.018360 =
0.029410 0.016980 -0.004280 0.010740 -0.004500
C26' 1 0.380425 -0.125860 0.279089 21.000000 0.019080 =
0.021980 0.022980 -0.004080 0.003220 -0.000570
AFIX 43
H26' 2 0.343713 -0.181376 0.289382 21.000000 -1.200000
AFIX 0
N2' 3 0.439482 -0.077719 0.239194 21.000000 0.035560 =
0.025740 0.017260 0.000330 0.001300 -0.001440
C27' 1 0.319457 -0.264103 0.244714 21.000000 0.057480 =
0.040720 0.024460 0.004540 0.003510 -0.024460
PART
HKLF 4 1 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000
REM 1 in P43212
REM R1= 0.0518 for 4933 Fo > 4sig(Fo) and 0.0570 for all 5626 data
REM 395 parameters refined using 282 restraints
END
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.051 0.274 0.150 1940.9 58.9
_platon_squeeze_details          
;
;

#==END

# Attachment '- SCUTC-19.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 806377'
_publ_requested_joiurnal         'to be submitted'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N2 O8 Zn2'
_chemical_formula_sum            'C28 H20 N2 O8 Zn2'
_chemical_formula_weight         643.20

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.925(2)
_cell_length_b                   10.946(2)
_cell_length_c                   13.972(3)
_cell_angle_alpha                95.20(3)
_cell_angle_beta                 99.23(3)
_cell_angle_gamma                99.89(3)
_cell_volume                     1612.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3500
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_process_details   '(Jacobson, 1998)'

_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  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12731
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1891
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.20
_reflns_number_total             5736
_reflns_number_gt                2877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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^)+(0.1012P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5736
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6749(8) 0.0606(8) 0.2122(8) 0.052(2) Uani 1 1 d . . .
C2 C 0.6810(8) -0.0780(8) 0.2143(6) 0.049(2) Uani 1 1 d . . .
C3 C 0.7122(8) -0.1198(8) 0.3038(6) 0.054(2) Uani 1 1 d . . .
H3 H 0.7283 -0.0655 0.3615 0.065 Uiso 1 1 calc R . .
C4 C 0.7189(8) -0.2494(9) 0.3054(6) 0.059(3) Uani 1 1 d . . .
H4 H 0.7400 -0.2792 0.3649 0.071 Uiso 1 1 calc R . .
C5 C 0.6952(7) -0.3290(8) 0.2219(6) 0.044(2) Uani 1 1 d . . .
C6 C 0.6603(7) -0.2854(8) 0.1326(6) 0.050(2) Uani 1 1 d . . .
H6 H 0.6400 -0.3401 0.0751 0.059 Uiso 1 1 calc R . .
C7 C 0.6560(8) -0.1590(8) 0.1303(6) 0.052(2) Uani 1 1 d . . .
H7 H 0.6358 -0.1295 0.0705 0.063 Uiso 1 1 calc R . .
C8 C 0.6993(7) -0.4656(9) 0.2272(7) 0.052(2) Uani 1 1 d . . .
C9 C 0.9290(8) 0.3146(8) 0.2406(7) 0.050(2) Uani 1 1 d . . .
C10 C 1.0643(7) 0.3083(7) 0.2311(6) 0.042(2) Uani 1 1 d . . .
C11 C 1.1558(8) 0.3304(9) 0.3146(7) 0.058(2) Uani 1 1 d . . .
H11 H 1.1359 0.3535 0.3751 0.070 Uiso 1 1 calc R . .
C12 C 1.2797(7) 0.3171(9) 0.3066(6) 0.058(3) Uani 1 1 d . . .
H12 H 1.3406 0.3277 0.3629 0.070 Uiso 1 1 calc R . .
C13 C 1.3126(7) 0.2890(8) 0.2179(6) 0.044(2) Uani 1 1 d . . .
C14 C 1.2206(8) 0.2732(9) 0.1351(7) 0.063(3) Uani 1 1 d . . .
H14 H 1.2419 0.2569 0.0740 0.076 Uiso 1 1 calc R . .
C15 C 1.0962(7) 0.2813(9) 0.1420(6) 0.055(2) Uani 1 1 d . . .
H15 H 1.0347 0.2683 0.0858 0.066 Uiso 1 1 calc R . .
C16 C 1.4470(7) 0.2830(7) 0.2101(7) 0.045(2) Uani 1 1 d . . .
C17 C 0.6528(8) 0.1695(9) -0.0909(6) 0.058(3) Uani 1 1 d . . .
H17 H 0.6360 0.0940 -0.0654 0.070 Uiso 1 1 calc R . .
C18 C 0.6646(9) 0.1671(9) -0.1889(6) 0.059(2) Uani 1 1 d . . .
C19 C 0.6921(8) 0.2789(9) -0.2260(6) 0.056(3) Uani 1 1 d . . .
C20 C 0.7057(12) 0.3864(10) -0.1646(7) 0.085(4) Uani 1 1 d . . .
H20 H 0.7246 0.4636 -0.1870 0.102 Uiso 1 1 calc R . .
C21 C 0.6912(10) 0.3796(9) -0.0683(7) 0.071(3) Uani 1 1 d . . .
H21 H 0.7011 0.4540 -0.0276 0.085 Uiso 1 1 calc R . .
C22 C 0.7061(9) 0.2853(8) -0.3294(6) 0.052(2) Uani 1 1 d . . .
C23 C 0.5983(10) 0.2624(13) -0.3997(8) 0.098(4) Uani 1 1 d . . .
H23 H 0.5198 0.2394 -0.3820 0.118 Uiso 1 1 calc R . .
C24 C 0.6059(9) 0.2733(12) -0.4974(7) 0.096(4) Uani 1 1 d . . .
H24 H 0.5330 0.2531 -0.5447 0.115 Uiso 1 1 calc R . .
C25 C 0.8176(8) 0.3327(9) -0.4570(6) 0.055(2) Uani 1 1 d . . .
H25 H 0.8947 0.3559 -0.4767 0.066 Uiso 1 1 calc R . .
C26 C 0.8192(8) 0.3224(9) -0.3575(7) 0.057(2) Uani 1 1 d . . .
C27 C 0.6497(11) 0.0382(10) -0.2502(8) 0.089(4) Uani 1 1 d . . .
H27A H 0.5679 0.0180 -0.2912 0.134 Uiso 1 1 calc R . .
H27B H 0.6583 -0.0246 -0.2072 0.134 Uiso 1 1 calc R . .
H27C H 0.7138 0.0415 -0.2900 0.134 Uiso 1 1 calc R . .
C28 C 0.9441(9) 0.3529(12) -0.2873(8) 0.091(4) Uani 1 1 d . . .
H28A H 0.9332 0.3959 -0.2272 0.136 Uiso 1 1 calc R . .
H28B H 1.0051 0.4052 -0.3156 0.136 Uiso 1 1 calc R . .
H28C H 0.9731 0.2770 -0.2748 0.136 Uiso 1 1 calc R . .
N1 N 0.6649(7) 0.2761(7) -0.0318(5) 0.0504(19) Uani 1 1 d . . .
N2 N 0.7168(6) 0.3124(7) -0.5235(5) 0.0484(18) Uani 1 1 d . . .
O1 O 0.6979(6) 0.1306(6) 0.2936(5) 0.0555(16) Uani 1 1 d . . .
O2 O 0.6478(5) 0.0936(5) 0.1283(4) 0.0557(16) Uani 1 1 d . . .
O3 O 0.6750(5) -0.5356(6) 0.1462(5) 0.0571(16) Uani 1 1 d . . .
O4 O 0.7297(5) -0.5016(5) 0.3083(4) 0.0546(16) Uani 1 1 d . . .
O5 O 0.9036(5) 0.3288(6) 0.3251(4) 0.0547(16) Uani 1 1 d . . .
O6 O 0.8519(5) 0.2998(6) 0.1615(5) 0.0602(17) Uani 1 1 d . . .
O7 O 1.5254(5) 0.2994(6) 0.2888(4) 0.0567(16) Uani 1 1 d . . .
O8 O 1.4713(5) 0.2624(6) 0.1256(4) 0.0543(16) Uani 1 1 d . . .
Zn1 Zn 0.65791(8) 0.27732(9) 0.11319(6) 0.0422(3) Uani 1 1 d . . .
Zn2 Zn 0.71813(8) 0.31806(9) 0.33016(6) 0.0414(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.047(5) 0.039(5) 0.081(8) 0.023(5) 0.024(5) 0.021(4)
C2 0.054(5) 0.047(5) 0.052(6) 0.014(5) 0.011(4) 0.019(4)
C3 0.077(6) 0.040(5) 0.051(6) 0.009(4) 0.009(5) 0.028(5)
C4 0.066(6) 0.067(7) 0.041(6) 0.017(5) -0.012(5) 0.016(5)
C5 0.053(5) 0.042(5) 0.041(5) 0.009(4) 0.007(4) 0.016(4)
C6 0.057(5) 0.054(6) 0.035(5) -0.004(4) 0.004(4) 0.010(4)
C7 0.074(6) 0.044(5) 0.044(6) 0.012(4) 0.005(5) 0.026(5)
C8 0.040(5) 0.061(6) 0.055(6) 0.010(5) 0.005(4) 0.014(4)
C9 0.047(5) 0.035(5) 0.071(7) 0.014(5) 0.013(5) 0.011(4)
C10 0.039(4) 0.040(5) 0.049(5) 0.007(4) 0.010(4) 0.012(4)
C11 0.058(5) 0.070(7) 0.051(6) 0.004(5) 0.014(5) 0.025(5)
C12 0.037(5) 0.090(8) 0.045(6) 0.015(5) 0.003(4) 0.008(5)
C13 0.034(4) 0.049(5) 0.053(6) 0.016(4) 0.013(4) 0.014(4)
C14 0.050(5) 0.087(8) 0.057(6) 0.009(6) 0.018(5) 0.018(5)
C15 0.044(5) 0.080(7) 0.044(5) 0.009(5) 0.004(4) 0.023(5)
C16 0.045(5) 0.038(5) 0.052(6) 0.014(4) 0.011(5) 0.010(4)
C17 0.077(6) 0.071(7) 0.038(5) 0.014(5) 0.031(5) 0.018(5)
C18 0.073(6) 0.067(7) 0.037(5) 0.008(5) 0.014(5) 0.006(5)
C19 0.072(6) 0.072(7) 0.039(5) 0.025(5) 0.025(5) 0.038(5)
C20 0.165(12) 0.053(7) 0.046(6) 0.017(5) 0.038(7) 0.020(7)
C21 0.119(9) 0.054(6) 0.048(6) 0.011(5) 0.032(6) 0.016(6)
C22 0.066(6) 0.048(6) 0.046(5) 0.010(4) 0.018(5) 0.017(5)
C23 0.068(7) 0.183(14) 0.062(7) 0.043(8) 0.038(6) 0.034(8)
C24 0.045(6) 0.183(13) 0.053(7) 0.036(8) 0.009(5) -0.006(7)
C25 0.056(5) 0.071(7) 0.032(5) 0.006(5) 0.003(4) 0.001(5)
C26 0.062(6) 0.058(6) 0.057(6) 0.014(5) 0.016(5) 0.020(5)
C27 0.147(11) 0.063(8) 0.060(7) 0.008(6) 0.031(7) 0.019(7)
C28 0.069(7) 0.137(11) 0.072(8) 0.044(8) 0.008(6) 0.023(7)
N1 0.068(5) 0.049(5) 0.044(4) 0.016(4) 0.020(4) 0.023(4)
N2 0.051(4) 0.062(5) 0.036(4) 0.018(4) 0.013(4) 0.011(4)
O1 0.073(4) 0.045(4) 0.052(4) 0.007(3) 0.010(3) 0.020(3)
O2 0.077(4) 0.038(4) 0.058(4) 0.020(3) 0.013(3) 0.019(3)
O3 0.072(4) 0.051(4) 0.051(4) 0.013(3) 0.013(3) 0.013(3)
O4 0.075(4) 0.045(4) 0.044(4) 0.011(3) 0.005(3) 0.014(3)
O5 0.046(3) 0.070(4) 0.057(4) 0.015(3) 0.017(3) 0.024(3)
O6 0.052(4) 0.074(5) 0.062(4) 0.019(4) 0.014(3) 0.022(3)
O7 0.042(3) 0.077(5) 0.055(4) 0.017(3) 0.008(3) 0.017(3)
O8 0.054(3) 0.066(4) 0.049(4) 0.007(3) 0.014(3) 0.023(3)
Zn1 0.0479(6) 0.0478(7) 0.0382(6) 0.0136(5) 0.0131(5) 0.0194(5)
Zn2 0.0450(6) 0.0477(7) 0.0376(6) 0.0144(5) 0.0116(5) 0.0168(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
C1 O2 1.263(10) . ?
C1 O1 1.276(11) . ?
C1 C2 1.533(11) . ?
C2 C7 1.365(12) . ?
C2 C3 1.383(11) . ?
C3 C4 1.435(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(10) . ?
C5 C8 1.512(11) . ?
C6 C7 1.395(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.270(11) . ?
C8 O4 1.247(10) . ?
C9 O6 1.257(10) . ?
C9 O5 1.258(10) . ?
C9 C10 1.517(10) . ?
C10 C15 1.365(11) . ?
C10 C11 1.383(12) . ?
C11 C12 1.406(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(12) . ?
C13 C16 1.502(10) . ?
C14 C15 1.396(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O8 1.260(9) . ?
C16 O7 1.258(10) . ?
C17 N1 1.341(11) . ?
C17 C18 1.394(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(11) . ?
C18 C27 1.552(13) . ?
C19 C20 1.363(13) . ?
C19 C22 1.483(11) . ?
C20 C21 1.386(12) . ?
C20 H20 0.9300 . ?
C21 N1 1.290(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(14) . ?
C22 C26 1.364(11) . ?
C23 C24 1.395(13) . ?
C23 H23 0.9300 . ?
C24 N2 1.333(10) . ?
C24 H24 0.9300 . ?
C25 N2 1.293(10) . ?
C25 C26 1.403(11) . ?
C25 H25 0.9300 . ?
C26 C28 1.512(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N1 Zn1 2.039(6) . ?
N2 Zn2 2.054(6) 1_554 ?
O1 Zn2 2.034(6) . ?
O2 Zn1 2.027(5) . ?
O3 Zn1 2.027(6) 1_545 ?
O4 Zn2 2.010(5) 1_545 ?
O5 Zn2 2.023(5) . ?
O6 Zn1 2.083(6) . ?
O7 Zn2 2.062(5) 1_655 ?
O8 Zn1 2.053(5) 1_655 ?
Zn1 O3 2.027(6) 1_565 ?
Zn1 O8 2.053(5) 1_455 ?
Zn1 Zn2 2.9726(14) . ?
Zn2 O4 2.010(5) 1_565 ?
Zn2 N2 2.054(6) 1_556 ?
Zn2 O7 2.062(5) 1_455 ?

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
O2 C1 O1 126.6(8) . . ?
O2 C1 C2 115.5(9) . . ?
O1 C1 C2 117.9(8) . . ?
C7 C2 C3 120.4(8) . . ?
C7 C2 C1 121.3(8) . . ?
C3 C2 C1 118.3(9) . . ?
C2 C3 C4 118.1(9) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C8 119.4(7) . . ?
C6 C5 C8 121.0(8) . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 121.1(8) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O3 C8 O4 124.5(9) . . ?
O3 C8 C5 116.3(7) . . ?
O4 C8 C5 119.2(9) . . ?
O6 C9 O5 126.4(7) . . ?
O6 C9 C10 115.5(8) . . ?
O5 C9 C10 118.1(8) . . ?
C15 C10 C11 120.1(7) . . ?
C15 C10 C9 121.1(8) . . ?
C11 C10 C9 118.8(8) . . ?
C10 C11 C12 118.8(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 118.4(7) . . ?
C14 C13 C16 120.7(7) . . ?
C12 C13 C16 120.8(8) . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.2(8) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O8 C16 O7 125.9(7) . . ?
O8 C16 C13 117.3(8) . . ?
O7 C16 C13 116.9(7) . . ?
N1 C17 C18 122.7(8) . . ?
N1 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 118.6(9) . . ?
C19 C18 C27 123.2(8) . . ?
C17 C18 C27 118.2(8) . . ?
C20 C19 C18 117.9(8) . . ?
C20 C19 C22 119.9(8) . . ?
C18 C19 C22 122.2(9) . . ?
C19 C20 C21 119.5(9) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 123.9(10) . . ?
N1 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C23 C22 C26 118.2(8) . . ?
C23 C22 C19 118.3(8) . . ?
C26 C22 C19 123.3(9) . . ?
C22 C23 C24 120.5(9) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N2 C24 C23 120.5(10) . . ?
N2 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N2 C25 C26 125.0(8) . . ?
N2 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C22 C26 C25 117.3(9) . . ?
C22 C26 C28 123.5(8) . . ?
C25 C26 C28 119.2(8) . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 N1 C17 117.5(7) . . ?
C21 N1 Zn1 120.5(7) . . ?
C17 N1 Zn1 121.9(5) . . ?
C25 N2 C24 118.4(7) . . ?
C25 N2 Zn2 124.0(5) . 1_554 ?
C24 N2 Zn2 117.3(6) . 1_554 ?
C1 O1 Zn2 133.4(5) . . ?
C1 O2 Zn1 119.7(6) . . ?
C8 O3 Zn1 132.1(6) . 1_545 ?
C8 O4 Zn2 124.1(7) . 1_545 ?
C9 O5 Zn2 115.0(6) . . ?
C9 O6 Zn1 139.0(5) . . ?
C16 O7 Zn2 137.1(5) . 1_655 ?
C16 O8 Zn1 117.3(6) . 1_655 ?
N1 Zn1 O2 101.0(3) . . ?
N1 Zn1 O3 97.5(3) . 1_565 ?
O2 Zn1 O3 161.2(2) . 1_565 ?
N1 Zn1 O8 106.7(3) . 1_455 ?
O2 Zn1 O8 90.1(2) . 1_455 ?
O3 Zn1 O8 87.1(2) 1_565 1_455 ?
N1 Zn1 O6 96.5(3) . . ?
O2 Zn1 O6 87.2(2) . . ?
O3 Zn1 O6 88.0(2) 1_565 . ?
O8 Zn1 O6 156.7(2) 1_455 . ?
N1 Zn1 Zn2 164.5(2) . . ?
O2 Zn1 Zn2 85.43(18) . . ?
O3 Zn1 Zn2 75.89(17) 1_565 . ?
O8 Zn1 Zn2 87.21(17) 1_455 . ?
O6 Zn1 Zn2 69.55(17) . . ?
O4 Zn2 O5 90.9(2) 1_565 . ?
O4 Zn2 N2 106.2(3) 1_565 1_556 ?
O5 Zn2 N2 101.7(3) . 1_556 ?
O4 Zn2 O1 157.1(2) 1_565 . ?
O5 Zn2 O1 86.9(2) . . ?
N2 Zn2 O1 96.5(3) 1_556 . ?
O4 Zn2 O7 86.8(2) 1_565 1_455 ?
O5 Zn2 O7 162.1(2) . 1_455 ?
N2 Zn2 O7 96.0(2) 1_556 1_455 ?
O1 Zn2 O7 88.4(2) . 1_455 ?
O4 Zn2 Zn1 82.74(17) 1_565 . ?
O5 Zn2 Zn1 89.96(18) . . ?
N2 Zn2 Zn1 165.0(2) 1_556 . ?
O1 Zn2 Zn1 74.50(17) . . ?
O7 Zn2 Zn1 72.12(17) 1_455 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.117

_iucr_refine_instruction_details 
;
TITL 3 in P-1
CELL 0.71073 10.9250 10.9460 13.9720 95.200 99.230 99.890
ZERR 2 0.0020 0.0020 0.0030 0.030 0.030 0.030
LATT 1
SFAC C H N O Zn
UNIT 56 40 4 16 4
OMIT -3 50.4
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN 20
size 0.30 0.23 0.18
WGHT 0.000000 0.100000
FVAR 1.779670
C1 1 0.674850 0.060561 0.212189 11.000000 0.047250 =
0.038650 0.081240 0.022970 0.024080 0.021250
C2 1 0.681002 -0.078025 0.214292 11.000000 0.053790 =
0.046940 0.051570 0.014010 0.011090 0.018760
C3 1 0.712177 -0.119818 0.303847 11.000000 0.077260 =
0.039850 0.051100 0.008550 0.008820 0.027810
AFIX 43
H3 2 0.728322 -0.065459 0.361469 11.000000 -1.200000
AFIX 0
C4 1 0.718928 -0.249424 0.305404 11.000000 0.065840 =
0.067030 0.040980 0.016670 -0.011910 0.015540
AFIX 43
H4 2 0.739991 -0.279230 0.364939 11.000000 -1.200000
AFIX 0
C5 1 0.695213 -0.329041 0.221854 11.000000 0.053220 =
0.042310 0.040590 0.008950 0.007410 0.015790
C6 1 0.660272 -0.285351 0.132622 11.000000 0.056730 =
0.053550 0.034800 -0.004290 0.003870 0.010020
AFIX 43
H6 2 0.639955 -0.340129 0.075076 11.000000 -1.200000
AFIX 0
C7 1 0.656005 -0.159024 0.130262 11.000000 0.073570 =
0.043800 0.044460 0.011870 0.004830 0.026040
AFIX 43
H7 2 0.635809 -0.129485 0.070496 11.000000 -1.200000
AFIX 0
C8 1 0.699343 -0.465646 0.227198 11.000000 0.040480 =
0.061180 0.054550 0.010500 0.005320 0.014130
C9 1 0.929047 0.314598 0.240592 11.000000 0.046890 =
0.035000 0.070940 0.014180 0.012740 0.011110
C10 1 1.064302 0.308338 0.231057 11.000000 0.039110 =
0.040410 0.049390 0.006880 0.009690 0.012050
C11 1 1.155843 0.330356 0.314609 11.000000 0.058040 =
0.070170 0.051100 0.004460 0.014380 0.024650
AFIX 43
H11 2 1.135850 0.353543 0.375062 11.000000 -1.200000
AFIX 0
C12 1 1.279657 0.317074 0.306565 11.000000 0.037090 =
0.090340 0.045430 0.014930 0.003100 0.008330
AFIX 43
H12 2 1.340612 0.327658 0.362881 11.000000 -1.200000
AFIX 0
C13 1 1.312612 0.288966 0.217917 11.000000 0.034040 =
0.049300 0.053400 0.016430 0.012700 0.013700
C14 1 1.220639 0.273174 0.135055 11.000000 0.050240 =
0.087240 0.056930 0.008500 0.018150 0.018390
AFIX 43
H14 2 1.241921 0.256938 0.073950 11.000000 -1.200000
AFIX 0
C15 1 1.096156 0.281318 0.142031 11.000000 0.044030 =
0.079930 0.043680 0.009280 0.003520 0.023460
AFIX 43
H15 2 1.034737 0.268289 0.085834 11.000000 -1.200000
AFIX 0
C16 1 1.446993 0.282956 0.210111 11.000000 0.045420 =
0.038490 0.052430 0.013980 0.010570 0.009510
C17 1 0.652850 0.169459 -0.090902 11.000000 0.077210 =
0.070730 0.037600 0.013770 0.031390 0.018460
AFIX 43
H17 2 0.635999 0.093996 -0.065432 11.000000 -1.200000
AFIX 0
C18 1 0.664577 0.167141 -0.188910 11.000000 0.072950 =
0.066870 0.037260 0.007810 0.014060 0.006380
C19 1 0.692098 0.278942 -0.225987 11.000000 0.072460 =
0.072210 0.039260 0.024660 0.025450 0.037640
C20 1 0.705735 0.386354 -0.164559 11.000000 0.164760 =
0.053410 0.045950 0.017140 0.038150 0.020460
AFIX 43
H20 2 0.724626 0.463590 -0.187033 11.000000 -1.200000
AFIX 0
C21 1 0.691229 0.379576 -0.068330 11.000000 0.118960 =
0.053650 0.047890 0.011340 0.032140 0.016400
AFIX 43
H21 2 0.701066 0.454010 -0.027644 11.000000 -1.200000
AFIX 0
C22 1 0.706072 0.285264 -0.329373 11.000000 0.065950 =
0.048330 0.046190 0.010220 0.018180 0.016940
C23 1 0.598278 0.262350 -0.399719 11.000000 0.068080 =
0.182770 0.062010 0.043290 0.038200 0.033980
AFIX 43
H23 2 0.519824 0.239421 -0.381953 11.000000 -1.200000
AFIX 0
C24 1 0.605909 0.273281 -0.497412 11.000000 0.044950 =
0.183320 0.053420 0.035540 0.008850 -0.005540
AFIX 43
H24 2 0.532984 0.253075 -0.544742 11.000000 -1.200000
AFIX 0
C25 1 0.817563 0.332714 -0.457033 11.000000 0.055830 =
0.071450 0.031760 0.006300 0.002980 0.000750
AFIX 43
H25 2 0.894743 0.355888 -0.476749 11.000000 -1.200000
AFIX 0
C26 1 0.819244 0.322401 -0.357471 11.000000 0.062010 =
0.057570 0.057080 0.013630 0.016240 0.020290
C27 1 0.649705 0.038225 -0.250158 11.000000 0.147340 =
0.063220 0.060480 0.008190 0.030630 0.018890
AFIX 137
H27A 2 0.567868 0.018050 -0.291191 11.000000 -1.500000
H27B 2 0.658265 -0.024601 -0.207157 11.000000 -1.500000
H27C 2 0.713780 0.041468 -0.290020 11.000000 -1.500000
AFIX 0
C28 1 0.944058 0.352905 -0.287341 11.000000 0.069200 =
0.137180 0.071670 0.044170 0.007510 0.023440
AFIX 137
H28A 2 0.933242 0.395888 -0.227160 11.000000 -1.500000
H28B 2 1.005059 0.405223 -0.315555 11.000000 -1.500000
H28C 2 0.973111 0.276969 -0.274784 11.000000 -1.500000
AFIX 0
N1 3 0.664889 0.276141 -0.031844 11.000000 0.067840 =
0.049480 0.043730 0.016490 0.020170 0.023260
N2 3 0.716850 0.312442 -0.523452 11.000000 0.051470 =
0.061610 0.035960 0.017790 0.012670 0.010950
O1 4 0.697916 0.130617 0.293561 11.000000 0.072870 =
0.044600 0.052120 0.007470 0.009570 0.020460
O2 4 0.647786 0.093620 0.128269 11.000000 0.077410 =
0.037940 0.057850 0.019720 0.013340 0.019220
O3 4 0.675007 -0.535610 0.146247 11.000000 0.071730 =
0.050770 0.051260 0.013480 0.013080 0.012680
O4 4 0.729720 -0.501606 0.308294 11.000000 0.075080 =
0.045220 0.043770 0.011130 0.004760 0.014450
O5 4 0.903615 0.328798 0.325103 11.000000 0.045500 =
0.069920 0.057350 0.014730 0.016670 0.023870
O6 4 0.851927 0.299847 0.161511 11.000000 0.051890 =
0.074250 0.061560 0.018590 0.014440 0.022500
O7 4 1.525373 0.299439 0.288752 11.000000 0.042460 =
0.076530 0.054710 0.016790 0.008090 0.016890
O8 4 1.471321 0.262431 0.125600 11.000000 0.053590 =
0.065900 0.049320 0.007160 0.014380 0.022800
Zn1 5 0.657914 0.277319 0.113188 11.000000 0.047860 =
0.047830 0.038180 0.013550 0.013130 0.019420
Zn2 5 0.718131 0.318059 0.330165 11.000000 0.044990 =
0.047710 0.037620 0.014430 0.011610 0.016790
HKLF 4
REM 3 in P-1
REM R1= 0.0759 for 2877 Fo > 4sig(Fo) and 0.1354 for all 5736 data
REM 363 parameters refined using 0 restraints
END
;

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.001 -0.001 0.002 404.3 -3.4
2 0.500 0.500 0.500 36.7 -3.4
_platon_squeeze_details          
;
;

#==END