Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0186

_publ_contact_author_name        'Prof Claude Piguet'
_publ_contact_author_address     
;
Department of Inorganic Chemistry 
University of Geneva 
30 quai E. Ansermet 
Geneva 4 
CH-1211 
SWITZERLAND
;

_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_phone       '41 (22) 702 62 02'
_publ_contact_author_fax         '41 (22) 702 61 08'

loop_
_publ_author_name
_publ_author_address

'Emmanuel Terazzi'
;   
Department of Inorganic, Analytical 
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
'Jean-Marc Benech'
;    
Department of Inorganic, Analytical 
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
'Jean-Pierre Rivera'
;    
Department of Inorganic, Analytical 
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
'Gerald Bernardinelli'
;    
Laboratory of X-ray Crystallography
University of Geneva
24, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
'Bertrand Donnio'
;    
Institute of Physics and Chemistry of Materiels
UMR 7504 (CNRS-ULP)
23, rue du Loess
F-67037 Strasbourg Cedex
France  
;
;
D.Guillon
;
;    
Institute of Physics and Chemistry of Materiels
UMR 7504 (CNRS-ULP)
23, rue du Loess
F-67037 Strasbourg Cedex
France  
;
'Claude Piguet'
;    
Department of Inorganic, Analytical 
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;

_publ_section_title              
;
Metallomesogens with extended bent tridentate receptors: 
columnar and cubic mesomorphism tuned by the size of the 
lanthanide metal ions.
;

data_AZZI
_database_code_CSD               194451

_audit_creation_date             2002-05-03
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-09-27
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1

_chemical_formula_moiety         'C61 H77 N5 O10'
_chemical_formula_sum            'C61 H77 N5 O10'
_chemical_formula_weight         1040.2

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
_cell_length_a                   12.5210(9)
_cell_length_b                   14.7685(11)
_cell_length_c                   17.6867(12)
_cell_angle_alpha                113.831(8)
_cell_angle_beta                 91.239(8)
_cell_angle_gamma                101.452(9)
_cell_volume                     2913.2(5)
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      'not measured'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      25.8
_cell_measurement_temperature    200
_exptl_absorpt_coefficient_mu    .08
_exptl_crystal_description       prism
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .11
_exptl_crystal_colour            colorless

_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_detector_area_resol_mean 6
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_absorpt_correction_T_min  .9800
_exptl_absorpt_correction_T_max  .9922
_diffrn_reflns_number            .232140+05
_reflns_number_total             .106510+05
_reflns_number_gt                3826
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .049
_refine_ls_wR_factor_ref         .049
_refine_ls_goodness_of_fit_ref   1.44(2)
_refine_ls_number_reflns         4003
_refine_ls_number_parameters     680
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_hydrogen_treatment    calculated
_refine_ls_shift/su_max          .0054
_refine_diff_density_max         .568
_refine_diff_density_min         -.555
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .00000
_refine_ls_abs_structure_details none

_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_structure_solution    SIR_97
_computing_structure_refinement  xtal_CRYLSQ
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_BONDLA_CIFIO

loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002
H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0
N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003
O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O1 .4920(3) .5387(3) .22550(19) .0445(17) 1.00000 Uani
O2 .3171(3) .4896(3) .2473(3) .064(2) 1.00000 Uani
O3 .5225(3) .3398(3) -.0739(2) .0435(16) 1.00000 Uani
O4 .3166(3) .2404(3) -.1445(3) .0506(18) 1.00000 Uani
O5 .1488(3) .2420(3) -.0532(3) .0556(18) 1.00000 Uani
O6 .7919(3) 1.1220(3) 1.1919(3) .0517(18) 1.00000 Uani
O7 .9414(3) 1.2035(3) 1.1564(3) .058(2) 1.00000 Uani
O8 1.1704(3) 1.4090(3) 1.4449(2) .0416(16) 1.00000 Uani
O9 1.0570(3) 1.3518(3) 1.5471(2) .0392(16) 1.00000 Uani
O10 .8747(3) 1.2064(3) 1.4943(3) .0547(19) 1.00000 Uani
N1 .5634(3) .9401(3) .7103(3) .0318(19) 1.00000 Uani
N2 .4869(3) .8322(3) .4901(3) .0352(19) 1.00000 Uani
N3 .6287(3) .8036(3) .5511(3) .0314(19) 1.00000 Uani
N4 .6365(3) 1.0998(3) .9239(3) .037(2) 1.00000 Uani
N5 .5742(3) .9297(3) .8758(3) .036(2) 1.00000 Uani
C1 .5366(4) .9439(4) .6380(4) .031(3) 1.00000 Uani
C2 .4932(4) 1.0222(4) .6335(3) .037(3) 1.00000 Uani
C3 .4771(4) 1.0985(4) .7073(4) .040(3) 1.00000 Uani
C4 .5048(4) 1.0958(4) .7820(4) .038(3) 1.00000 Uani
C5 .5482(4) 1.0160(4) .7812(4) .033(3) 1.00000 Uani
C6 .5518(4) .8611(4) .5592(3) .030(3) 1.00000 Uani
C7 .5209(4) .7491(4) .4328(3) .032(3) 1.00000 Uani
C8 .4772(4) .6852(4) .3503(3) .035(3) 1.00000 Uani
C9 .5251(4) .6052(4) .3101(3) .036(3) 1.00000 Uani
C10 .6129(4) .5868(4) .3471(4) .040(3) 1.00000 Uani
C11 .6574(4) .6498(4) .4274(4) .037(3) 1.00000 Uani
C12 .6093(4) .7303(4) .4698(3) .030(3) 1.00000 Uani
C13 .7235(4) .8200(4) .6089(3) .038(3) 1.00000 Uani
C14 .8288(4) .8668(4) .5872(4) .055(3) 1.00000 Uani
C15 .3869(5) .4831(4) .2009(4) .043(3) 1.00000 Uani
C16 .3717(4) .4156(4) .1101(3) .038(3) 1.00000 Uani
C17 .4599(4) .4105(4) .0627(3) .037(3) 1.00000 Uani
C18 .4416(4) .3509(4) -.0217(3) .035(3) 1.00000 Uani
C19 .3360(4) .2984(4) -.0596(3) .035(3) 1.00000 Uani
C20 .2479(4) .3011(4) -.0109(3) .039(3) 1.00000 Uani
C21 .2659(4) .3595(4) .0739(4) .042(3) 1.00000 Uani
C22 .6340(4) .3839(4) -.0343(4) .044(3) 1.00000 Uani
C23 .7114(4) .3586(4) -.0999(4) .051(3) 1.00000 Uani
C24 .8295(5) .4108(5) -.0610(5) .075(4) 1.00000 Uani
C25 .9121(6) .4049(6) -.1189(6) .123(5) 1.00000 Uani
C26 .2704(11) .3010(9) -.1841(7) .064(4) .60000 Uiso
C26' .2618(18) .2691(12) -.1967(12) .086(9) .40000 Uiso
C27 .2271(8) .2343(8) -.2762(6) .062(3) .60000 Uiso
C27' .2007(15) .1740(12) -.2695(10) .081(6) .40000 Uiso
C28 .1341(11) .1480(9) -.2876(8) .093(5) .60000 Uiso
C28' .1271(13) .2045(11) -.3197(11) .090(6) .40000 Uiso
C29 .0836(12) .0920(11) -.3777(10) .098(4) .60000 Uiso
C29' .0792(18) .1181(16) -.3939(14) .098(4) .40000 Uiso
C30 .0597(5) .2316(5) -.0062(4) .072(4) 1.00000 Uani
C31 -.0362(5) .1546(6) -.0652(4) .076(4) 1.00000 Uani
C32 -.0204(5) .0502(6) -.1071(5) .079(4) 1.00000 Uani
C33 -.1174(5) -.0276(6) -.1623(5) .091(4) 1.00000 Uani
C34 .5847(4) 1.0150(4) .8609(4) .034(3) 1.00000 Uani
C35 .6632(4) 1.0674(4) .9845(4) .034(3) 1.00000 Uani
C36 .7214(4) 1.1245(4) 1.0634(4) .039(3) 1.00000 Uani
C37 .7382(4) 1.0725(5) 1.1098(4) .044(3) 1.00000 Uani
C38 .6990(4) .9673(5) 1.0824(4) .045(3) 1.00000 Uani
C39 .6399(4) .9107(4) 1.0045(4) .043(3) 1.00000 Uani
C40 .6248(4) .9625(4) .9563(4) .035(3) 1.00000 Uani
C41 .5167(4) .8260(4) .8248(4) .045(3) 1.00000 Uani
C42 .5919(5) .7563(4) .7863(4) .059(4) 1.00000 Uani
C43 .8935(4) 1.1841(4) 1.2082(4) .044(3) 1.00000 Uani
C44 .9356(4) 1.2248(4) 1.2978(3) .036(3) 1.00000 Uani
C45 1.0354(4) 1.2968(4) 1.3256(3) .034(3) 1.00000 Uani
C46 1.0740(4) 1.3388(4) 1.4087(3) .033(3) 1.00000 Uani
C47 1.0152(4) 1.3090(4) 1.4642(4) .033(3) 1.00000 Uani
C48 .9182(4) 1.2342(4) 1.4354(4) .039(3) 1.00000 Uani
C49 .8772(4) 1.1920(4) 1.3521(4) .039(3) 1.00000 Uani
C50 1.2394(4) 1.4458(4) 1.3942(4) .042(3) 1.00000 Uani
C51 1.3358(4) 1.5202(5) 1.4545(4) .053(3) 1.00000 Uani
C52 1.3057(5) 1.6119(5) 1.5208(4) .069(4) 1.00000 Uani
C53 1.3861(6) 1.6683(6) 1.5964(5) .091(4) 1.00000 Uani
C54 .9988(5) 1.4254(5) 1.5991(4) .061(4) 1.00000 Uani
C55 1.0449(6) 1.4668(6) 1.6875(5) .085(5) 1.00000 Uani
C56 1.1473(7) 1.5317(7) 1.7070(6) .121(6) 1.00000 Uani
C57 1.1956(9) 1.5676(9) 1.7996(7) .204(8) 1.00000 Uani
C58 .7766(4) 1.1291(5) 1.4737(4) .051(3) 1.00000 Uani
C59 .7712(4) 1.0951(5) 1.5437(4) .055(3) 1.00000 Uani
C60 .7746(5) 1.1771(5) 1.6273(5) .070(4) 1.00000 Uani
C61 .7875(5) 1.1442(5) 1.6981(4) .068(4) 1.00000 Uani
H2 .47470 1.02302 .57972 .04000 1.00000 Uiso
H3 .44617 1.15398 .70616 .04000 1.00000 Uiso
H4 .49402 1.14922 .83460 .04000 1.00000 Uiso
H8 .41588 .69706 .32290 .04000 1.00000 Uiso
H10 .64325 .52795 .31524 .04000 1.00000 Uiso
H11 .72017 .63836 .45354 .04000 1.00000 Uiso
H131 .71197 .86514 .66502 .04000 1.00000 Uiso
H132 .72929 .75430 .60794 .04000 1.00000 Uiso
H141 .84042 .82158 .53106 .04000 1.00000 Uiso
H142 .82310 .93242 .58813 .04000 1.00000 Uiso
H143 .89228 .87774 .62584 .04000 1.00000 Uiso
H17 .53406 .44878 .08919 .04000 1.00000 Uiso
H21 .20533 .36165 .10828 .04000 1.00000 Uiso
H221 .64463 .45787 -.00520 .04000 1.00000 Uiso
H222 .64834 .35605 .00566 .04000 1.00000 Uiso
H231 .70418 .28481 -.12592 .04000 1.00000 Uiso
H232 .69266 .38168 -.14212 .04000 1.00000 Uiso
H241 .83195 .48288 -.02763 .04000 1.00000 Uiso
H242 .84947 .37987 -.02470 .04000 1.00000 Uiso
H251 .90966 .33286 -.15228 .04000 1.00000 Uiso
H252 .89214 .43587 -.15520 .04000 1.00000 Uiso
H253 .98795 .43845 -.09396 .04000 1.00000 Uiso
H261 .21121 .32754 -.15422 .04000 .60000 Uiso
H262 .32962 .35838 -.18076 .04000 .60000 Uiso
H271 .20241 .27660 -.30049 .04000 .60000 Uiso
H272 .28711 .20681 -.30535 .04000 .60000 Uiso
H281 .16170 .10256 -.26767 .04000 .60000 Uiso
H282 .07835 .17595 -.25222 .04000 .60000 Uiso
H291 .05932 .13822 -.39400 .04000 .60000 Uiso
H292 .14267 .06483 -.40944 .04000 .60000 Uiso
H293 .02484 .03518 -.38215 .04000 .60000 Uiso
H301 .08111 .20829 .03539 .04000 1.00000 Uiso
H302 .03972 .29709 .02197 .04000 1.00000 Uiso
H311 -.09923 .15256 -.03345 .04000 1.00000 Uiso
H312 -.05230 .17743 -.10806 .04000 1.00000 Uiso
H321 .04011 .05157 -.14121 .04000 1.00000 Uiso
H322 -.00020 .02869 -.06414 .04000 1.00000 Uiso
H331 -.17775 -.02910 -.12820 .04000 1.00000 Uiso
H332 -.13744 -.00622 -.20526 .04000 1.00000 Uiso
H333 -.10674 -.09711 -.19023 .04000 1.00000 Uiso
H35 .74886 1.19816 1.08463 .04000 1.00000 Uiso
H38 .71344 .93394 1.11818 .04000 1.00000 Uiso
H39 .61006 .83741 .98440 .04000 1.00000 Uiso
H411 .47182 .80011 .85950 .04000 1.00000 Uiso
H412 .46909 .82599 .78002 .04000 1.00000 Uiso
H421 .63683 .78221 .75152 .04000 1.00000 Uiso
H422 .63956 .75633 .83100 .04000 1.00000 Uiso
H423 .55299 .68609 .75172 .04000 1.00000 Uiso
H45 1.07706 1.31685 1.28643 .04000 1.00000 Uiso
H49 .80850 1.14001 1.33157 .04000 1.00000 Uiso
H501 1.26324 1.38991 1.35059 .04000 1.00000 Uiso
H502 1.20040 1.47968 1.36876 .04000 1.00000 Uiso
H511 1.36906 1.48504 1.48193 .04000 1.00000 Uiso
H512 1.38933 1.54401 1.42311 .04000 1.00000 Uiso
H521 1.29725 1.65898 1.49605 .04000 1.00000 Uiso
H522 1.23535 1.58857 1.53800 .04000 1.00000 Uiso
H531 1.39425 1.62115 1.62115 .04000 1.00000 Uiso
H532 1.45615 1.69156 1.57920 .04000 1.00000 Uiso
H533 1.36632 1.72762 1.63935 .04000 1.00000 Uiso
H541 1.00587 1.48107 1.58143 .04000 1.00000 Uiso
H542 .92110 1.39238 1.59311 .04000 1.00000 Uiso
H551 .99410 1.50412 1.72187 .04000 1.00000 Uiso
H552 1.05004 1.40954 1.70096 .04000 1.00000 Uiso
H561 1.19732 1.49610 1.67029 .04000 1.00000 Uiso
H562 1.14149 1.59143 1.69734 .04000 1.00000 Uiso
H571 1.14560 1.60322 1.83609 .04000 1.00000 Uiso
H572 1.20143 1.50789 1.80904 .04000 1.00000 Uiso
H573 1.26839 1.61371 1.81326 .04000 1.00000 Uiso
H581 .71254 1.15619 1.46912 .04000 1.00000 Uiso
H582 .77925 1.07193 1.42081 .04000 1.00000 Uiso
H591 .70257 1.04411 1.53281 .04000 1.00000 Uiso
H592 .83353 1.06431 1.54405 .04000 1.00000 Uiso
H601 .83661 1.23340 1.63486 .04000 1.00000 Uiso
H602 .70608 1.20048 1.63022 .04000 1.00000 Uiso
H611 .72547 1.08800 1.69048 .04000 1.00000 Uiso
H612 .85600 1.12092 1.69512 .04000 1.00000 Uiso
H613 .78980 1.19866 1.75350 .04000 1.00000 Uiso
H261' .20894 .30792 -.16572 .04000 .40000 Uiso
H262' .31381 .31170 -.21543 .04000 .40000 Uiso
H271' .25458 .14121 -.30349 .04000 .40000 Uiso
H272' .15732 .12789 -.24896 .04000 .40000 Uiso
H281' .07105 .23264 -.28616 .04000 .40000 Uiso
H282' .17149 .25595 -.33497 .04000 .40000 Uiso
H291' .13387 .08633 -.42720 .04000 .40000 Uiso
H292' .03343 .06303 -.37838 .04000 .40000 Uiso
H293' .02924 .13380 -.42673 .04000 .40000 Uiso

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .040(3) .053(3) .026(3) .0047(17) .0008(16) .0055(18)
O2 .053(3) .080(3) .033(3) -.007(3) .012(2) .008(3)
O3 .034(2) .049(3) .034(3) .0084(16) .0065(16) .0051(17)
O4 .048(3) .051(3) .034(3) .0049(17) .0043(17) .0010(19)
O5 .038(3) .072(3) .036(3) -.0070(18) .0050(18) .011(2)
O6 .046(3) .068(3) .032(3) -.0067(19) -.0063(18) .021(2)
O7 .046(3) .087(3) .034(3) -.006(2) -.0002(19) .028(3)
O8 .0336(19) .051(3) .035(3) -.0047(17) -.0002(16) .0194(18)
O9 .0363(19) .050(3) .030(3) .0114(17) .0014(16) .0151(18)
O10 .042(3) .076(3) .040(3) -.0170(19) -.0028(18) .032(3)
N1 .033(3) .031(3) .028(3) .0057(18) -.0016(18) .010(3)
N2 .036(3) .040(3) .026(3) .0085(19) -.001(2) .010(3)
N3 .034(3) .034(3) .023(3) .0093(19) -.0002(18) .009(2)
N4 .037(3) .039(3) .030(3) .007(2) -.0027(19) .010(3)
N5 .037(3) .033(3) .030(3) -.0015(19) -.0054(19) .011(3)
C1 .028(3) .033(4) .029(4) .003(3) -.001(3) .012(3)
C2 .041(3) .038(4) .032(4) .010(3) -.004(3) .015(3)
C3 .048(4) .029(3) .044(4) .016(3) -.000(3) .013(3)
C4 .045(3) .032(4) .033(4) .012(3) .005(3) .009(3)
C5 .031(3) .029(3) .033(4) .004(3) .001(3) .007(3)
C6 .032(3) .030(3) .030(4) .008(3) .001(3) .013(3)
C7 .036(3) .035(3) .028(4) .011(3) .006(3) .013(3)
C8 .040(3) .040(4) .022(3) .012(3) -.001(3) .009(3)
C9 .045(4) .040(4) .015(3) .006(3) .002(3) .003(3)
C10 .041(3) .043(4) .032(4) .017(3) .004(3) .006(3)
C11 .035(3) .047(4) .036(4) .019(3) .004(3) .019(3)
C12 .030(3) .039(3) .022(3) .009(3) -.000(3) .012(3)
C13 .041(3) .043(4) .031(4) .015(3) -.004(3) .014(3)
C14 .043(4) .051(4) .067(5) .013(3) -.005(3) .021(4)
C15 .046(4) .050(4) .029(4) .008(3) -.000(3) .014(3)
C16 .044(4) .044(4) .025(4) .009(3) .005(3) .015(3)
C17 .042(3) .031(3) .032(4) .006(3) .003(3) .008(3)
C18 .033(3) .034(3) .031(4) .008(3) .008(3) .007(3)
C19 .046(4) .033(3) .021(4) .008(3) .006(3) .005(3)
C20 .042(4) .037(4) .028(4) .001(3) -.001(3) .006(3)
C21 .037(3) .047(4) .034(4) .003(3) .007(3) .013(3)
C22 .038(4) .045(4) .042(4) .008(3) .003(3) .011(3)
C23 .042(4) .049(4) .052(4) .010(3) .016(3) .012(3)
C24 .045(4) .082(5) .083(5) .008(4) .019(4) .021(4)
C25 .062(5) .117(7) .143(8) -.010(5) .020(5) .020(6)
C30 .045(4) .091(5) .053(5) -.004(4) .015(4) .013(4)
C31 .045(4) .087(6) .063(5) -.003(4) .016(4) .008(4)
C32 .065(5) .078(5) .077(6) -.008(4) .004(4) .029(5)
C33 .063(5) .086(6) .084(6) .008(4) -.000(4) -.003(5)
C34 .035(3) .034(4) .029(4) .009(3) .002(3) .010(3)
C35 .032(3) .037(4) .028(4) .006(3) .003(3) .010(3)
C36 .040(3) .041(4) .029(4) .002(3) -.000(3) .011(3)
C37 .038(3) .055(4) .027(4) -.003(3) .002(3) .011(3)
C38 .044(4) .055(4) .039(4) .000(3) -.001(3) .027(3)
C39 .049(4) .045(4) .036(4) .001(3) -.003(3) .021(3)
C40 .032(3) .040(4) .028(4) .000(3) .003(3) .012(3)
C41 .051(4) .043(4) .034(4) .002(3) -.005(3) .015(3)
C42 .086(5) .042(4) .049(4) .016(4) .009(4) .018(3)
C43 .038(4) .049(4) .036(4) .003(3) .001(3) .012(3)
C44 .036(3) .043(4) .028(4) .010(3) -.001(3) .015(3)
C45 .037(3) .035(3) .029(4) .006(3) .002(3) .013(3)
C46 .034(3) .032(3) .032(4) .007(3) .003(3) .012(3)
C47 .036(3) .040(4) .025(4) .009(3) -.002(3) .014(3)
C48 .031(3) .050(4) .036(4) .003(3) .001(3) .021(3)
C49 .033(3) .046(4) .032(4) -.002(3) -.003(3) .016(3)
C50 .041(3) .048(4) .043(4) .009(3) .009(3) .026(3)
C51 .039(3) .060(4) .057(4) -.013(3) -.000(3) .032(4)
C52 .077(5) .055(4) .059(5) -.011(4) -.002(4) .020(4)
C53 .103(6) .082(6) .061(5) -.023(4) -.015(4) .025(4)
C54 .072(4) .064(5) .041(4) .021(4) .002(4) .013(4)
C55 .098(6) .079(6) .059(6) .028(5) .002(4) .005(4)
C56 .084(6) .113(7) .127(8) .056(5) -.013(5) -.002(6)
C57 .186(10) .177(10) .130(9) .112(8) -.105(8) -.083(8)
C58 .034(3) .063(4) .054(4) -.003(3) -.003(3) .031(4)
C59 .044(4) .065(4) .052(4) -.005(3) .002(3) .031(4)
C60 .075(5) .085(5) .063(5) .031(4) .029(4) .036(5)
C61 .062(4) .074(5) .045(4) -.007(4) .011(3) .012(4)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C9 . . 1.415(5)
O1 C15 . . 1.362(6)
O2 C15 . . 1.203(7)
O3 C18 . . 1.374(6)
O3 C22 . . 1.446(6)
O4 C19 . . 1.381(6)
O4 C26 . . 1.523(16)
O5 C20 . . 1.365(5)
O5 C30 . . 1.427(8)
O6 C37 . . 1.414(6)
O6 C43 . . 1.360(6)
O7 C43 . . 1.203(8)
O8 C46 . . 1.369(5)
O8 C50 . . 1.444(7)
O9 C47 . . 1.382(6)
O9 C54 . . 1.446(7)
O10 C48 . . 1.353(8)
O10 C58 . . 1.426(6)
N1 C1 . . 1.340(8)
N1 C5 . . 1.351(6)
N2 C6 . . 1.317(7)
N2 C7 . . 1.391(6)
N3 C6 . . 1.380(7)
N3 C12 . . 1.385(6)
N3 C13 . . 1.465(7)
N4 C34 . . 1.323(5)
N4 C35 . . 1.397(9)
N5 C34 . . 1.370(8)
N5 C40 . . 1.394(7)
N5 C41 . . 1.448(6)
C1 C2 . . 1.399(9)
C1 C6 . . 1.484(6)
C2 C3 . . 1.388(7)
C3 C4 . . 1.377(9)
C4 C5 . . 1.389(8)
C5 C34 . . 1.478(9)
C7 C8 . . 1.402(6)
C7 C12 . . 1.404(8)
C8 C9 . . 1.372(7)
C9 C10 . . 1.393(8)
C10 C11 . . 1.374(7)
C11 C12 . . 1.387(7)
C13 C14 . . 1.497(8)
C15 C16 . . 1.492(7)
C16 C17 . . 1.395(7)
C16 C21 . . 1.396(6)
C17 C18 . . 1.378(7)
C18 C19 . . 1.391(6)
C19 C20 . . 1.411(8)
C20 C21 . . 1.382(7)
C22 C23 . . 1.505(8)
C23 C24 . . 1.527(7)
C24 C25 . . 1.462(11)
C26 C27 . . 1.539(13)
C27 C28 . . 1.488(16)
C28 C29 . . 1.519(18)
C30 C31 . . 1.506(7)
C31 C32 . . 1.473(10)
C32 C33 . . 1.495(8)
C35 C36 . . 1.397(7)
C35 C40 . . 1.397(7)
C36 C37 . . 1.368(10)
C37 C38 . . 1.402(8)
C38 C39 . . 1.387(7)
C39 C40 . . 1.386(10)
C41 C42 . . 1.502(8)
C43 C44 . . 1.489(8)
C44 C45 . . 1.400(6)
C44 C49 . . 1.399(9)
C45 C46 . . 1.375(7)
C46 C47 . . 1.397(8)
C47 C48 . . 1.394(6)
C48 C49 . . 1.386(8)
C50 C51 . . 1.508(6)
C51 C52 . . 1.513(8)
C52 C53 . . 1.484(9)
C54 C55 . . 1.483(10)
C55 C56 . . 1.381(10)
C56 C57 . . 1.568(15)
C58 C59 . . 1.511(11)
C59 C60 . . 1.478(8)
C60 C61 . . 1.531(12)
O4 C26' . . 1.38(3)
C26' C27' . . 1.512(19)
C27' C28' . . 1.51(3)
C28' C29' . . 1.42(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
C9 O1 C15 . . . 120.0(4)
C18 O3 C22 . . . 116.2(4)
C19 O4 C26 . . . 108.0(5)
C20 O5 C30 . . . 118.1(4)
C37 O6 C43 . . . 120.3(5)
C46 O8 C50 . . . 119.4(4)
C47 O9 C54 . . . 112.6(5)
C48 O10 C58 . . . 120.5(4)
C1 N1 C5 . . . 117.9(5)
C6 N2 C7 . . . 104.8(5)
C6 N3 C12 . . . 106.1(4)
C6 N3 C13 . . . 129.7(4)
C12 N3 C13 . . . 123.6(4)
C34 N4 C35 . . . 103.8(5)
C34 N5 C40 . . . 106.1(4)
C34 N5 C41 . . . 129.8(5)
C40 N5 C41 . . . 124.0(5)
N1 C1 C2 . . . 122.8(5)
N1 C1 C6 . . . 118.9(5)
C2 C1 C6 . . . 118.3(5)
C1 C2 C3 . . . 118.2(6)
C2 C3 C4 . . . 119.7(6)
C3 C4 C5 . . . 118.6(5)
N1 C5 C4 . . . 122.9(6)
N1 C5 C34 . . . 117.6(5)
C4 C5 C34 . . . 119.4(5)
N2 C6 N3 . . . 113.4(4)
N2 C6 C1 . . . 121.7(5)
N3 C6 C1 . . . 124.8(5)
N2 C7 C8 . . . 129.6(5)
N2 C7 C12 . . . 110.0(4)
C8 C7 C12 . . . 120.3(5)
C7 C8 C9 . . . 116.2(5)
O1 C9 C8 . . . 121.4(5)
O1 C9 C10 . . . 115.2(5)
C8 C9 C10 . . . 123.3(4)
C9 C10 C11 . . . 120.9(5)
C10 C11 C12 . . . 116.9(5)
N3 C12 C7 . . . 105.6(4)
N3 C12 C11 . . . 132.1(5)
C7 C12 C11 . . . 122.3(4)
N3 C13 C14 . . . 112.7(5)
O1 C15 O2 . . . 123.4(5)
O1 C15 C16 . . . 110.8(5)
O2 C15 C16 . . . 125.9(5)
C15 C16 C17 . . . 121.1(4)
C15 C16 C21 . . . 117.6(5)
C17 C16 C21 . . . 121.3(5)
C16 C17 C18 . . . 119.3(4)
O3 C18 C17 . . . 124.1(4)
O3 C18 C19 . . . 115.6(4)
C17 C18 C19 . . . 120.3(5)
O4 C19 C18 . . . 120.7(5)
O4 C19 C20 . . . 119.3(4)
C18 C19 C20 . . . 119.9(5)
O5 C20 C19 . . . 115.5(4)
O5 C20 C21 . . . 124.5(5)
C19 C20 C21 . . . 119.9(4)
C16 C21 C20 . . . 119.1(5)
O3 C22 C23 . . . 109.0(4)
C22 C23 C24 . . . 110.3(5)
C23 C24 C25 . . . 116.2(6)
O4 C26 C27 . . . 111.0(9)
C26 C27 C28 . . . 112.8(10)
C27 C28 C29 . . . 111.5(12)
O5 C30 C31 . . . 108.2(5)
C30 C31 C32 . . . 115.7(6)
C31 C32 C33 . . . 115.9(6)
N4 C34 N5 . . . 114.1(5)
N4 C34 C5 . . . 120.7(6)
N5 C34 C5 . . . 125.1(4)
N4 C35 C36 . . . 129.0(5)
N4 C35 C40 . . . 110.8(4)
C36 C35 C40 . . . 120.2(6)
C35 C36 C37 . . . 116.8(5)
O6 C37 C36 . . . 122.3(5)
O6 C37 C38 . . . 114.3(6)
C36 C37 C38 . . . 123.4(5)
C37 C38 C39 . . . 119.9(7)
C38 C39 C40 . . . 117.0(5)
N5 C40 C35 . . . 105.3(6)
N5 C40 C39 . . . 132.1(5)
C35 C40 C39 . . . 122.6(5)
N5 C41 C42 . . . 113.4(4)
O6 C43 O7 . . . 123.6(5)
O6 C43 C44 . . . 111.0(5)
O7 C43 C44 . . . 125.3(5)
C43 C44 C45 . . . 117.7(5)
C43 C44 C49 . . . 121.0(4)
C45 C44 C49 . . . 121.3(5)
C44 C45 C46 . . . 118.9(5)
O8 C46 C45 . . . 125.7(5)
O8 C46 C47 . . . 113.8(5)
C45 C46 C47 . . . 120.5(4)
O9 C47 C46 . . . 119.0(4)
O9 C47 C48 . . . 120.8(5)
C46 C47 C48 . . . 120.1(5)
O10 C48 C47 . . . 114.0(5)
O10 C48 C49 . . . 125.8(4)
C47 C48 C49 . . . 120.2(6)
C44 C49 C48 . . . 118.9(4)
O8 C50 C51 . . . 104.2(5)
C50 C51 C52 . . . 113.6(5)
C51 C52 C53 . . . 115.5(6)
O9 C54 C55 . . . 110.3(6)
C54 C55 C56 . . . 114.9(8)
C55 C56 C57 . . . 112.8(9)
O10 C58 C59 . . . 106.1(5)
C58 C59 C60 . . . 114.7(6)
C59 C60 C61 . . . 113.5(6)
O4 C26' C27' . . . 108.3(14)
C26' C27' C28' . . . 108.3(15)
C27' C28' C29' . . . 109.2(17)

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
C15 O1 C9 C8 . . . . -61.1(8)
C15 O1 C9 C10 . . . . 122.4(6)
C9 O1 C15 O2 . . . . 2.9(10)
C9 O1 C15 C16 . . . . -177.8(5)
C22 O3 C18 C17 . . . . 8.1(8)
C22 O3 C18 C19 . . . . -172.8(5)
C18 O3 C22 C23 . . . . 176.2(5)
C26 O4 C19 C18 . . . . -101.5(8)
C26 O4 C19 C20 . . . . 80.6(8)
C19 O4 C26 C27 . . . . -169.7(7)
C30 O5 C20 C19 . . . . 172.3(6)
C30 O5 C20 C21 . . . . -6.5(9)
C20 O5 C30 C31 . . . . -173.8(6)
C43 O6 C37 C36 . . . . -54.8(7)
C43 O6 C37 C38 . . . . 128.5(6)
C37 O6 C43 O7 . . . . 2.7(9)
C37 O6 C43 C44 . . . . -177.9(5)
C50 O8 C46 C45 . . . . 1.2(8)
C50 O8 C46 C47 . . . . 179.7(5)
C46 O8 C50 C51 . . . . -180.0(5)
C54 O9 C47 C46 . . . . 105.8(6)
C54 O9 C47 C48 . . . . -76.8(7)
C47 O9 C54 C55 . . . . 178.5(5)
C58 O10 C48 C47 . . . . -178.7(5)
C58 O10 C48 C49 . . . . -1.6(8)
C48 O10 C58 C59 . . . . 162.9(5)
C5 N1 C1 C2 . . . . -.4(6)
C5 N1 C1 C6 . . . . -179.6(4)
C1 N1 C5 C4 . . . . 1.0(7)
C1 N1 C5 C34 . . . . -176.1(4)
C7 N2 C6 N3 . . . . 1.2(6)
C7 N2 C6 C1 . . . . -175.4(5)
C6 N2 C7 C8 . . . . 176.4(6)
C6 N2 C7 C12 . . . . -.7(6)
C12 N3 C6 N2 . . . . -1.3(6)
C12 N3 C6 C1 . . . . 175.2(5)
C13 N3 C6 N2 . . . . 170.6(5)
C13 N3 C6 C1 . . . . -12.9(9)
C6 N3 C12 C7 . . . . .7(6)
C6 N3 C12 C11 . . . . -177.1(6)
C13 N3 C12 C7 . . . . -171.7(5)
C13 N3 C12 C11 . . . . 10.4(9)
C6 N3 C13 C14 . . . . -99.5(6)
C12 N3 C13 C14 . . . . 71.1(6)
C35 N4 C34 N5 . . . . .7(6)
C35 N4 C34 C5 . . . . -176.3(5)
C34 N4 C35 C36 . . . . 177.9(5)
C34 N4 C35 C40 . . . . -.8(6)
C40 N5 C34 N4 . . . . -.4(6)
C40 N5 C34 C5 . . . . 176.5(5)
C41 N5 C34 N4 . . . . 175.2(5)
C41 N5 C34 C5 . . . . -7.9(8)
C34 N5 C40 C35 . . . . -.1(5)
C34 N5 C40 C39 . . . . -179.8(6)
C41 N5 C40 C35 . . . . -176.1(5)
C41 N5 C40 C39 . . . . 4.3(8)
C34 N5 C41 C42 . . . . 107.4(7)
C40 N5 C41 C42 . . . . -77.7(7)
N1 C1 C2 C3 . . . . -.4(7)
C6 C1 C2 C3 . . . . 178.8(4)
N1 C1 C6 N2 . . . . 148.4(5)
N1 C1 C6 N3 . . . . -27.8(7)
C2 C1 C6 N2 . . . . -30.8(7)
C2 C1 C6 N3 . . . . 153.0(5)
C1 C2 C3 C4 . . . . .6(7)
C2 C3 C4 C5 . . . . -.1(7)
C3 C4 C5 N1 . . . . -.7(7)
C3 C4 C5 C34 . . . . 176.3(5)
N1 C5 C34 N4 . . . . 137.6(5)
N1 C5 C34 N5 . . . . -39.1(7)
C4 C5 C34 N4 . . . . -39.6(7)
C4 C5 C34 N5 . . . . 143.7(5)
N2 C7 C8 C9 . . . . -176.5(6)
C12 C7 C8 C9 . . . . .4(8)
N2 C7 C12 N3 . . . . -.0(6)
N2 C7 C12 C11 . . . . 178.1(5)
C8 C7 C12 N3 . . . . -177.5(5)
C8 C7 C12 C11 . . . . .6(8)
C7 C8 C9 O1 . . . . -176.6(5)
C7 C8 C9 C10 . . . . -.4(9)
O1 C9 C10 C11 . . . . 175.8(5)
C8 C9 C10 C11 . . . . -.6(9)
C9 C10 C11 C12 . . . . 1.5(9)
C10 C11 C12 N3 . . . . 176.0(6)
C10 C11 C12 C7 . . . . -1.6(8)
O1 C15 C16 C17 . . . . 3.7(9)
O1 C15 C16 C21 . . . . -175.0(6)
O2 C15 C16 C17 . . . . -176.9(7)
O2 C15 C16 C21 . . . . 4.4(10)
C15 C16 C17 C18 . . . . -177.0(6)
C21 C16 C17 C18 . . . . 1.7(9)
C15 C16 C21 C20 . . . . 176.1(6)
C17 C16 C21 C20 . . . . -2.6(10)
C16 C17 C18 O3 . . . . -179.4(6)
C16 C17 C18 C19 . . . . 1.5(9)
O3 C18 C19 O4 . . . . -.7(8)
O3 C18 C19 C20 . . . . 177.2(6)
C17 C18 C19 O4 . . . . 178.5(6)
C17 C18 C19 C20 . . . . -3.7(9)
O4 C19 C20 O5 . . . . 1.8(8)
O4 C19 C20 C21 . . . . -179.4(6)
C18 C19 C20 O5 . . . . -176.0(6)
C18 C19 C20 C21 . . . . 2.8(9)
O5 C20 C21 C16 . . . . 179.0(6)
C19 C20 C21 C16 . . . . .4(9)
O3 C22 C23 C24 . . . . 175.7(6)
C22 C23 C24 C25 . . . . -171.6(7)
O4 C26 C27 C28 . . . . 62.9(13)
C26 C27 C28 C29 . . . . 172.6(12)
O5 C30 C31 C32 . . . . 64.7(9)
C30 C31 C32 C33 . . . . 177.0(7)
N4 C35 C36 C37 . . . . -178.4(5)
C40 C35 C36 C37 . . . . .2(7)
N4 C35 C40 N5 . . . . .6(6)
N4 C35 C40 C39 . . . . -179.8(5)
C36 C35 C40 N5 . . . . -178.3(5)
C36 C35 C40 C39 . . . . 1.4(8)
C35 C36 C37 O6 . . . . -177.3(5)
C35 C36 C37 C38 . . . . -.9(8)
O6 C37 C38 C39 . . . . 176.7(5)
C36 C37 C38 C39 . . . . .1(8)
C37 C38 C39 C40 . . . . 1.4(8)
C38 C39 C40 N5 . . . . 177.4(5)
C38 C39 C40 C35 . . . . -2.2(8)
O6 C43 C44 C45 . . . . -174.7(5)
O6 C43 C44 C49 . . . . 5.4(8)
O7 C43 C44 C45 . . . . 4.7(9)
O7 C43 C44 C49 . . . . -175.3(6)
C43 C44 C45 C46 . . . . 177.3(5)
C49 C44 C45 C46 . . . . -2.7(8)
C43 C44 C49 C48 . . . . -178.2(6)
C45 C44 C49 C48 . . . . 1.9(8)
C44 C45 C46 O8 . . . . 179.3(5)
C44 C45 C46 C47 . . . . .9(8)
O8 C46 C47 O9 . . . . .7(7)
O8 C46 C47 C48 . . . . -176.8(5)
C45 C46 C47 O9 . . . . 179.2(5)
C45 C46 C47 C48 . . . . 1.8(8)
O9 C47 C48 O10 . . . . -2.8(8)
O9 C47 C48 C49 . . . . 179.9(5)
C46 C47 C48 O10 . . . . 174.6(5)
C46 C47 C48 C49 . . . . -2.7(9)
O10 C48 C49 C44 . . . . -176.1(5)
C47 C48 C49 C44 . . . . .9(8)
O8 C50 C51 C52 . . . . -64.2(7)
C50 C51 C52 C53 . . . . 160.1(7)
O9 C54 C55 C56 . . . . 71.7(9)
C54 C55 C56 C57 . . . . -176.2(8)
O10 C58 C59 C60 . . . . 56.5(6)
C58 C59 C60 C61 . . . . -170.7(5)
O4 C26' C27' C28' . . . . 171.5(15)
C26' C27' C28' C29' . . . . 172.9(17)

#==END=================================================================

data_JMAR
_database_code_CSD               194452

_audit_creation_date             2000-11-01
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-09-27
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1

_chemical_name_systematic        
;
2,6-bis(1-methyl-benzimidazol-2-yl)pyridine zinc(II) bis-nitrtato
N,N-diméthylformamide
;

_chemical_formula_moiety         '(C21 H17 N5) Zn (N O3)2 (C3 H7 N O)'
_chemical_formula_sum            'C24 H24 N8 O7 Zn'
_chemical_formula_weight         601.9

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
_cell_length_a                   9.6975(5)
_cell_length_b                   13.3453(6)
_cell_length_c                   20.2749(11)
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.930(6)
_cell_angle_gamma                90.00000
_cell_volume                     2604.7(3)
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      not_measured
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      3.9
_cell_measurement_theta_max      25.98
_cell_measurement_temperature    200
_exptl_absorpt_coefficient_mu    1.00
_exptl_crystal_description       needle
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .09
_exptl_crystal_colour            colorless

_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_detector_area_resol_mean 6
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_absorpt_correction_T_min  .7872
_exptl_absorpt_correction_T_max  .9276
_diffrn_reflns_number            .207430+05
_reflns_number_total             5081
_reflns_number_gt                3151
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .036
_refine_ls_wR_factor_ref         .038
_refine_ls_goodness_of_fit_ref   1.50(2)
_refine_ls_number_reflns         3253
_refine_ls_number_parameters     361
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_shift/su_max          .00093
_refine_diff_density_max         .366
_refine_diff_density_min         -.521
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details none

_refine_special_details          
;
Hydrogen treatment:      
- Methyl groups: calculated and refined with restraints 
on bond lengths and bond angles and blocked in the last cylcles. 
- Calculated for the others.
;

_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_structure_solution    SIR_97
_computing_structure_refinement  xtal_CRYLSQ
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO

loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002
H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0
N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003
O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006
Zn Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .222 1.431

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Zn .28897(5) .72207(3) .625992(19) .0449(2) 1.00000 Uani
N1 .3888(4) .5823(2) .65109(13) .0451(16) 1.00000 Uani
N2 .4929(3) .7612(3) .66351(13) .0457(15) 1.00000 Uani
N3 .7106(3) .7160(3) .69980(12) .0464(15) 1.00000 Uani
N4 .1316(3) .6136(3) .60151(13) .0457(16) 1.00000 Uani
N5 .0610(4) .4540(2) .60161(13) .0460(16) 1.00000 Uani
C1 .5238(4) .5822(3) .67372(15) .0445(19) 1.00000 Uani
C2 .5945(4) .4914(3) .68532(18) .055(3) 1.00000 Uani
C3 .5216(5) .4036(3) .67191(19) .060(3) 1.00000 Uani
C4 .3814(5) .4046(3) .64911(17) .053(3) 1.00000 Uani
C5 .3162(4) .4976(3) .63932(15) .0460(19) 1.00000 Uani
C6 .5778(4) .6844(3) .68039(15) .0459(19) 1.00000 Uani
C7 .5734(4) .8468(3) .67249(15) .0431(18) 1.00000 Uani
C8 .5354(5) .9475(3) .66349(17) .052(2) 1.00000 Uani
C9 .6377(5) 1.0190(3) .67647(18) .057(3) 1.00000 Uani
C10 .7758(5) .9905(4) .69745(18) .059(3) 1.00000 Uani
C11 .8145(4) .8916(4) .70672(17) .056(3) 1.00000 Uani
C12 .7099(4) .8200(3) .69453(15) .0461(19) 1.00000 Uani
C13 .1693(4) .5189(3) .61424(15) .0446(18) 1.00000 Uani
C14 -.0088(4) .6112(3) .57881(15) .0453(18) 1.00000 Uani
C15 -.1012(4) .6888(3) .56000(17) .050(2) 1.00000 Uani
C16 -.2380(5) .6636(4) .54036(17) .057(3) 1.00000 Uani
C17 -.2835(5) .5634(4) .53919(17) .058(3) 1.00000 Uani
C18 -.1929(4) .4855(3) .55837(17) .055(3) 1.00000 Uani
C19 -.0548(4) .5110(3) .57822(15) .0465(19) 1.00000 Uani
C20 .8326(4) .6561(3) .72458(17) .056(3) 1.00000 Uani
C21 .0575(5) .3449(3) .61116(17) .056(3) 1.00000 Uani
N1a .1832(4) .8068(3) .73072(16) .0574(19) 1.00000 Uani
O1a .1851(3) .8348(3) .67061(14) .0685(17) 1.00000 Uani
O2a .2289(4) .7223(3) .74577(14) .0809(19) 1.00000 Uani
O3a .1374(3) .8638(3) .77088(14) .0790(19) 1.00000 Uani
N1b .3234(4) .7619(3) .49605(16) .063(2) 1.00000 Uani
O1b .2535(3) .80109(19) .53932(13) .0665(16) 1.00000 Uani
O2b .4031(4) .6926(3) .51402(14) .0753(19) 1.00000 Uani
O3b .3068(5) .7930(3) .43869(14) .101(3) 1.00000 Uani
O1c .3220(4) 1.1703(2) .64647(13) .0666(17) 1.00000 Uani
N1c .2561(6) 1.0875(3) .55049(16) .081(3) 1.00000 Uani
C1c .3432(5) 1.1417(3) .5915(3) .067(3) 1.00000 Uani
C2c .1252(8) 1.0567(4) .5705(3) .105(4) 1.00000 Uani
C3c .2845(9) 1.0558(4) .4860(3) .125(5) 1.00000 Uani
H2 .70443 .49014 .70451 .05000 1.00000 Uiso
H3 .57551 .33209 .67938 .05000 1.00000 Uiso
H4 .32367 .33509 .63910 .05000 1.00000 Uiso
H8 .42840 .96871 .64677 .05000 1.00000 Uiso
H9 .61138 1.09811 .67042 .05000 1.00000 Uiso
H10 .85475 1.04866 .70667 .05000 1.00000 Uiso
H11 .92183 .87044 .72282 .05000 1.00000 Uiso
H15 -.06668 .76660 .56075 .05000 1.00000 Uiso
H16 -.31270 .72282 .52535 .05000 1.00000 Uiso
H17 -.39242 .54669 .52291 .05000 1.00000 Uiso
H18 -.22805 .40787 .55788 .05000 1.00000 Uiso
H201 .91975 .70325 .73322 .05000 1.00000 Uiso
H202 .81574 .62025 .76899 .05000 1.00000 Uiso
H203 .85083 .60135 .68847 .05000 1.00000 Uiso
H211 -.04608 .32112 .60734 .05000 1.00000 Uiso
H212 .10768 .30943 .57462 .05000 1.00000 Uiso
H213 .10786 .32667 .65830 .05000 1.00000 Uiso
H1c .44195 1.16236 .57466 .05000 1.00000 Uiso
H21c .12706 1.06769 .62179 .05000 1.00000 Uiso
H22c .04512 1.09907 .54527 .05000 1.00000 Uiso
H23c .10864 .97927 .55920 .05000 1.00000 Uiso
H31c .23399 1.10413 .44946 .05000 1.00000 Uiso
H32c .38973 1.05668 .48392 .05000 1.00000 Uiso
H33c .24583 .98174 .47743 .05000 1.00000 Uiso

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn .0446(3) .0414(2) .0494(3) .0052(3) .00827(15) .0062(2)
N1 .0518(19) .0436(16) .0413(15) .0035(14) .0113(13) .0041(12)
N2 .0444(17) .0475(17) .0458(15) .0065(14) .0078(12) .0080(12)
N3 .0444(17) .0595(18) .0359(14) .0098(17) .0080(12) .0009(14)
N4 .0521(19) .0431(16) .0424(15) .0039(14) .0077(13) .0034(12)
N5 .0547(19) .0420(16) .0423(15) .0004(15) .0106(13) -.0019(12)
C1 .047(3) .051(3) .0378(17) .0074(17) .0111(15) .0069(15)
C2 .055(3) .055(3) .057(3) .0128(19) .0105(17) .0120(17)
C3 .069(3) .047(3) .065(3) .019(2) .011(2) .0110(18)
C4 .067(3) .0406(19) .051(2) .0068(19) .0103(18) .0069(16)
C5 .057(3) .0433(19) .0398(18) .0064(17) .0125(16) .0034(14)
C6 .046(3) .054(3) .0382(17) .0066(18) .0101(15) .0055(14)
C7 .042(3) .049(2) .0387(17) -.0012(17) .0080(15) .0008(15)
C8 .054(3) .053(3) .050(2) .0021(19) .0075(17) .0040(17)
C9 .063(3) .057(3) .052(3) -.006(2) .0073(18) -.0026(17)
C10 .056(3) .067(3) .053(3) -.013(3) .0071(18) -.0090(18)
C11 .045(3) .077(3) .0461(19) -.001(3) .0054(16) -.0079(18)
C12 .047(3) .055(2) .0359(17) .0052(18) .0059(15) -.0025(15)
C13 .056(3) .0425(18) .0365(17) .0012(18) .0119(15) .0013(14)
C14 .051(3) .050(2) .0352(17) .0013(18) .0097(15) .0010(14)
C15 .053(3) .053(3) .0443(18) .0027(17) .0054(16) .0059(15)
C16 .056(3) .070(3) .0436(19) .008(3) .0062(17) .0048(18)
C17 .052(3) .079(3) .0431(19) -.005(3) .0085(16) -.0043(18)
C18 .054(3) .064(3) .0474(19) -.009(2) .0099(17) -.0099(17)
C19 .055(3) .051(2) .0360(17) .0008(18) .0123(15) -.0030(15)
C20 .045(3) .073(3) .048(2) .017(2) .0029(17) -.0008(18)
C21 .072(3) .043(2) .054(2) -.0050(19) .0163(18) -.0025(16)
N1a .0409(18) .071(3) .061(2) -.0040(16) .0055(15) -.0115(17)
O1a .0644(18) .0698(17) .0726(18) .0163(15) .0131(14) .0078(14)
O2a .098(3) .0664(19) .0803(19) .001(2) .0188(16) .0033(17)
O3a .0477(17) .105(3) .0857(19) -.0000(16) .0125(14) -.0470(18)
N1b .076(3) .058(3) .055(2) -.017(2) .0051(17) .0036(16)
O1b .0758(19) .0630(17) .0626(16) .0055(14) .0161(14) .0134(13)
O2b .081(3) .078(3) .0650(17) .0074(18) .0014(15) -.0023(14)
O3b .156(4) .096(3) .0512(17) .005(3) .0169(18) .0195(16)
O1c .087(3) .0552(16) .0593(16) .0004(15) .0173(15) -.0020(12)
N1c .139(4) .054(3) .052(2) .006(3) .014(3) .0015(16)
C1c .088(4) .047(3) .068(3) .016(3) .021(3) .010(2)
C2c .144(6) .083(4) .078(4) -.024(4) -.025(4) .002(3)
C3c .244(9) .068(3) .064(3) .037(5) .023(4) -.007(3)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn N1 . . 2.134(3) .
Zn N2 . . 2.097(3) .
Zn N4 . . 2.119(3) .
Zn O1a . . 2.077(3) .
Zn O1b . . 2.043(3) .
N1 C1 . . 1.334(5) .
N1 C5 . . 1.338(5) .
N2 C6 . . 1.332(5) .
N2 C7 . . 1.384(5) .
N3 C6 . . 1.367(5) .
N3 C12 . . 1.392(5) .
N3 C20 . . 1.466(5) .
N4 C13 . . 1.332(5) .
N4 C14 . . 1.384(5) .
N5 C13 . . 1.361(5) .
N5 C19 . . 1.391(5) .
N5 C21 . . 1.469(5) .
C1 C2 . . 1.398(6) .
C1 C6 . . 1.461(5) .
C2 C3 . . 1.379(6) .
C2 H2 . . 1.090(4) .
C3 C4 . . 1.382(6) .
C3 H3 . . 1.090(4) .
C4 C5 . . 1.395(5) .
C4 H4 . . 1.090(4) .
C5 C13 . . 1.482(5) .
C7 C8 . . 1.399(5) .
C7 C12 . . 1.391(5) .
C8 C9 . . 1.378(6) .
C8 H8 . . 1.090(4) .
C9 C10 . . 1.407(6) .
C9 H9 . . 1.090(4) .
C10 C11 . . 1.379(6) .
C10 H10 . . 1.090(4) .
C11 C12 . . 1.394(6) .
C11 H11 . . 1.090(4) .
C14 C15 . . 1.392(5) .
C14 C19 . . 1.410(5) .
C15 C16 . . 1.381(6) .
C15 H15 . . 1.090(4) .
C16 C17 . . 1.408(6) .
C16 H16 . . 1.090(4) .
C17 C18 . . 1.386(6) .
C17 H17 . . 1.091(4) .
C18 C19 . . 1.393(6) .
C18 H18 . . 1.090(4) .
C20 H201 . . 1.051(4) .
C20 H202 . . 1.050(4) .
C20 H203 . . 1.064(4) .
C21 H211 . . 1.047(4) .
C21 H212 . . 1.048(4) .
C21 H213 . . 1.048(4) .
N1a O1a . . 1.277(5) .
N1a O2a . . 1.235(5) .
N1a O3a . . 1.236(5) .
N1b O1b . . 1.284(5) .
N1b O2b . . 1.231(5) .
N1b O3b . . 1.227(5) .
O1c C1c . . 1.219(6) .
N1c C1c . . 1.326(6) .
N1c C2c . . 1.438(9) .
N1c C3c . . 1.432(7) .
C1c H1c . . 1.090(5) .
C2c H21c . . 1.048(6) .
C2c H22c . . 1.043(7) .
C2c H23c . . 1.066(6) .
C3c H31c . . 1.058(6) .
C3c H32c . . 1.027(9) .
C3c H33c . . 1.063(6) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
#_geom_angle_publ_flag
N1 Zn N2 . . . 75.53(11)
N1 Zn N4 . . . 75.64(11)
N1 Zn O1a . . . 139.34(11)
N1 Zn O1b . . . 132.90(11)
N2 Zn N4 . . . 151.16(11)
N2 Zn O1a . . . 98.49(11)
N2 Zn O1b . . . 103.72(11)
N4 Zn O1a . . . 102.90(11)
N4 Zn O1b . . . 96.29(10)
O1a Zn O1b . . . 87.75(11)
Zn N1 C1 . . . 118.7(3)
Zn N1 C5 . . . 118.9(3)
C1 N1 C5 . . . 122.2(3)
Zn N2 C6 . . . 115.4(3)
Zn N2 C7 . . . 138.2(3)
C6 N2 C7 . . . 106.2(3)
C6 N3 C12 . . . 106.8(3)
C6 N3 C20 . . . 128.6(4)
C12 N3 C20 . . . 124.5(3)
Zn N4 C13 . . . 115.5(3)
Zn N4 C14 . . . 138.2(3)
C13 N4 C14 . . . 106.2(3)
C13 N5 C19 . . . 106.8(3)
C13 N5 C21 . . . 129.4(3)
C19 N5 C21 . . . 123.8(3)
N1 C1 C2 . . . 120.0(4)
N1 C1 C6 . . . 110.9(3)
C2 C1 C6 . . . 129.1(4)
C1 C2 C3 . . . 118.3(4)
C1 C2 H2 . . . 120.8(4)
C3 C2 H2 . . . 120.9(4)
C2 C3 C4 . . . 121.2(4)
C2 C3 H3 . . . 119.4(4)
C4 C3 H3 . . . 119.4(4)
C3 C4 C5 . . . 117.8(4)
C3 C4 H4 . . . 121.1(4)
C5 C4 H4 . . . 121.1(4)
N1 C5 C4 . . . 120.4(4)
N1 C5 C13 . . . 111.2(3)
C4 C5 C13 . . . 128.3(4)
N2 C6 N3 . . . 111.6(4)
N2 C6 C1 . . . 119.3(4)
N3 C6 C1 . . . 129.0(4)
N2 C7 C8 . . . 129.8(4)
N2 C7 C12 . . . 109.2(3)
C8 C7 C12 . . . 120.9(4)
C7 C8 C9 . . . 117.9(4)
C7 C8 H8 . . . 121.1(4)
C9 C8 H8 . . . 121.1(4)
C8 C9 C10 . . . 120.5(4)
C8 C9 H9 . . . 119.7(4)
C10 C9 H9 . . . 119.8(4)
C9 C10 C11 . . . 122.2(4)
C9 C10 H10 . . . 118.9(4)
C11 C10 H10 . . . 118.9(4)
C10 C11 C12 . . . 116.8(4)
C10 C11 H11 . . . 121.6(4)
C12 C11 H11 . . . 121.6(4)
N3 C12 C7 . . . 106.1(3)
N3 C12 C11 . . . 132.3(4)
C7 C12 C11 . . . 121.6(4)
N4 C13 N5 . . . 112.3(3)
N4 C13 C5 . . . 118.6(3)
N5 C13 C5 . . . 129.1(3)
N4 C14 C15 . . . 130.5(4)
N4 C14 C19 . . . 108.8(3)
C15 C14 C19 . . . 120.7(4)
C14 C15 C16 . . . 117.5(4)
C14 C15 H15 . . . 121.2(4)
C16 C15 H15 . . . 121.2(4)
C15 C16 C17 . . . 121.7(4)
C15 C16 H16 . . . 119.2(4)
C17 C16 H16 . . . 119.2(4)
C16 C17 C18 . . . 121.4(4)
C16 C17 H17 . . . 119.3(4)
C18 C17 H17 . . . 119.3(4)
C17 C18 C19 . . . 116.9(4)
C17 C18 H18 . . . 121.5(4)
C19 C18 H18 . . . 121.5(4)
N5 C19 C14 . . . 105.9(3)
N5 C19 C18 . . . 132.3(4)
C14 C19 C18 . . . 121.8(4)
N3 C20 H201 . . . 109.2(4)
N3 C20 H202 . . . 109.8(4)
N3 C20 H203 . . . 109.4(3)
H201 C20 H202 . . . 109.6(3)
H201 C20 H203 . . . 109.2(4)
H202 C20 H203 . . . 109.5(4)
N5 C21 H211 . . . 109.2(4)
N5 C21 H212 . . . 109.6(4)
N5 C21 H213 . . . 109.6(3)
H211 C21 H212 . . . 109.5(4)
H211 C21 H213 . . . 109.5(4)
H212 C21 H213 . . . 109.5(4)
O1a N1a O2a . . . 117.2(4)
O1a N1a O3a . . . 119.8(4)
O2a N1a O3a . . . 123.1(4)
Zn O1a N1a . . . 105.5(3)
O1b N1b O2b . . . 117.9(4)
O1b N1b O3b . . . 119.4(4)
O2b N1b O3b . . . 122.7(4)
Zn O1b N1b . . . 109.2(3)
C1c N1c C2c . . . 119.8(4)
C1c N1c C3c . . . 123.7(6)
C2c N1c C3c . . . 116.5(5)
O1c C1c N1c . . . 125.4(5)
O1c C1c H1c . . . 117.3(4)
N1c C1c H1c . . . 117.3(5)
N1c C2c H21c . . . 109.2(5)
N1c C2c H22c . . . 109.7(5)
N1c C2c H23c . . . 109.4(6)
H21c C2c H22c . . . 109.4(6)
H21c C2c H23c . . . 109.4(5)
H22c C2c H23c . . . 109.6(6)
N1c C3c H31c . . . 109.6(6)
N1c C3c H32c . . . 109.6(5)
N1c C3c H33c . . . 108.7(6)
H31c C3c H32c . . . 110.0(6)
H31c C3c H33c . . . 109.1(6)
H32c C3c H33c . . . 109.7(6)

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
#_geom_torsion_publ_flag
N2 Zn N1 C1 . . . . -3.2(3)
N2 Zn N1 C5 . . . . -178.6(3)
N4 Zn N1 C1 . . . . 177.5(3)
N4 Zn N1 C5 . . . . 2.0(3)
O1a Zn N1 C1 . . . . -89.4(3)
O1a Zn N1 C5 . . . . 95.2(3)
O1b Zn N1 C1 . . . . 92.3(3)
O1b Zn N1 C5 . . . . -83.2(3)
N1 Zn N2 C6 . . . . 2.5(3)
N1 Zn N2 C7 . . . . 176.5(4)
N4 Zn N2 C6 . . . . 3.8(4)
N4 Zn N2 C7 . . . . 177.8(3)
O1a Zn N2 C6 . . . . 141.4(3)
O1a Zn N2 C7 . . . . -44.5(4)
O1b Zn N2 C6 . . . . -128.9(3)
O1b Zn N2 C7 . . . . 45.2(4)
N1 Zn N4 C13 . . . . 1.2(3)
N1 Zn N4 C14 . . . . 175.8(4)
N2 Zn N4 C13 . . . . -.0(4)
N2 Zn N4 C14 . . . . 174.5(3)
O1a Zn N4 C13 . . . . -136.9(3)
O1a Zn N4 C14 . . . . 37.7(4)
O1b Zn N4 C13 . . . . 134.0(3)
O1b Zn N4 C14 . . . . -51.5(4)
N1 Zn O1a N1a . . . . -.8(3)
N2 Zn O1a N1a . . . . -78.4(3)
N4 Zn O1a N1a . . . . 82.1(3)
O1b Zn O1a N1a . . . . 178.1(3)
N1 Zn O1b N1b . . . . -10.7(3)
N2 Zn O1b N1b . . . . 72.1(3)
N4 Zn O1b N1b . . . . -86.9(3)
O1a Zn O1b N1b . . . . 170.3(3)
Zn N1 C1 C2 . . . . -174.7(3)
Zn N1 C1 C6 . . . . 3.1(4)
C5 N1 C1 C2 . . . . .6(5)
C5 N1 C1 C6 . . . . 178.4(3)
Zn N1 C5 C4 . . . . 173.8(3)
Zn N1 C5 C13 . . . . -4.4(4)
C1 N1 C5 C4 . . . . -1.5(5)
C1 N1 C5 C13 . . . . -179.7(3)
Zn N2 C6 N3 . . . . 175.6(2)
Zn N2 C6 C1 . . . . -1.8(4)
C7 N2 C6 N3 . . . . -.2(4)
C7 N2 C6 C1 . . . . -177.7(3)
Zn N2 C7 C8 . . . . 7.2(6)
Zn N2 C7 C12 . . . . -173.7(3)
C6 N2 C7 C8 . . . . -178.4(4)
C6 N2 C7 C12 . . . . .7(4)
C12 N3 C6 N2 . . . . -.3(4)
C12 N3 C6 C1 . . . . 176.8(4)
C20 N3 C6 N2 . . . . 177.2(3)
C20 N3 C6 C1 . . . . -5.7(6)
C6 N3 C12 C7 . . . . .7(4)
C6 N3 C12 C11 . . . . -179.1(4)
C20 N3 C12 C7 . . . . -176.9(3)
C20 N3 C12 C11 . . . . 3.2(6)
C6 N3 C20 H201 . . . . 177.7(3)
C6 N3 C20 H202 . . . . -62.1(5)
C6 N3 C20 H203 . . . . 58.2(5)
C12 N3 C20 H201 . . . . -5.2(5)
C12 N3 C20 H202 . . . . 115.0(4)
C12 N3 C20 H203 . . . . -124.7(4)
Zn N4 C13 N5 . . . . 175.8(2)
Zn N4 C13 C5 . . . . -4.1(4)
C14 N4 C13 N5 . . . . -.5(4)
C14 N4 C13 C5 . . . . 179.7(3)
Zn N4 C14 C15 . . . . 3.4(6)
Zn N4 C14 C19 . . . . -175.0(3)
C13 N4 C14 C15 . . . . 178.3(4)
C13 N4 C14 C19 . . . . -.1(4)
C19 N5 C13 N4 . . . . .8(4)
C19 N5 C13 C5 . . . . -179.4(4)
C21 N5 C13 N4 . . . . -177.7(3)
C21 N5 C13 C5 . . . . 2.2(6)
C13 N5 C19 C14 . . . . -.8(4)
C13 N5 C19 C18 . . . . -179.2(4)
C21 N5 C19 C14 . . . . 177.8(3)
C21 N5 C19 C18 . . . . -.7(6)
C13 N5 C21 H211 . . . . 166.5(3)
C13 N5 C21 H212 . . . . -73.6(5)
C13 N5 C21 H213 . . . . 46.6(5)
C19 N5 C21 H211 . . . . -11.7(5)
C19 N5 C21 H212 . . . . 108.2(4)
C19 N5 C21 H213 . . . . -131.6(4)
N1 C1 C2 C3 . . . . .9(6)
N1 C1 C2 H2 . . . . -179.1(4)
C6 C1 C2 C3 . . . . -176.5(4)
C6 C1 C2 H2 . . . . 3.6(6)
N1 C1 C6 N2 . . . . -.8(5)
N1 C1 C6 N3 . . . . -177.8(3)
C2 C1 C6 N2 . . . . 176.7(4)
C2 C1 C6 N3 . . . . -.2(6)
C1 C2 C3 C4 . . . . -1.5(6)
C1 C2 C3 H3 . . . . 178.4(4)
H2 C2 C3 C4 . . . . 178.4(4)
H2 C2 C3 H3 . . . . -1.7(6)
C2 C3 C4 C5 . . . . .7(6)
C2 C3 C4 H4 . . . . -179.3(4)
H3 C3 C4 C5 . . . . -179.2(4)
H3 C3 C4 H4 . . . . .8(6)
C3 C4 C5 N1 . . . . .8(5)
C3 C4 C5 C13 . . . . 178.7(4)
H4 C4 C5 N1 . . . . -179.2(3)
H4 C4 C5 C13 . . . . -1.3(6)
N1 C5 C13 N4 . . . . 5.5(5)
N1 C5 C13 N5 . . . . -174.3(3)
C4 C5 C13 N4 . . . . -172.5(4)
C4 C5 C13 N5 . . . . 7.7(6)
N2 C7 C8 C9 . . . . 179.7(4)
N2 C7 C8 H8 . . . . -.3(6)
C12 C7 C8 C9 . . . . .7(5)
C12 C7 C8 H8 . . . . -179.3(4)
N2 C7 C12 N3 . . . . -.9(4)
N2 C7 C12 C11 . . . . 179.0(3)
C8 C7 C12 N3 . . . . 178.3(3)
C8 C7 C12 C11 . . . . -1.8(5)
C7 C8 C9 C10 . . . . .6(6)
C7 C8 C9 H9 . . . . -179.4(4)
H8 C8 C9 C10 . . . . -179.4(4)
H8 C8 C9 H9 . . . . .6(6)
C8 C9 C10 C11 . . . . -.9(6)
C8 C9 C10 H10 . . . . 179.1(4)
H9 C9 C10 C11 . . . . 179.2(4)
H9 C9 C10 H10 . . . . -.9(6)
C9 C10 C11 C12 . . . . -.2(6)
C9 C10 C11 H11 . . . . 179.8(4)
H10 C10 C11 C12 . . . . 179.8(4)
H10 C10 C11 H11 . . . . -.2(6)
C10 C11 C12 N3 . . . . -178.7(4)
C10 C11 C12 C7 . . . . 1.5(6)
H11 C11 C12 N3 . . . . 1.4(6)
H11 C11 C12 C7 . . . . -178.5(4)
N4 C14 C15 C16 . . . . -178.7(4)
N4 C14 C15 H15 . . . . 1.3(6)
C19 C14 C15 C16 . . . . -.6(5)
C19 C14 C15 H15 . . . . 179.4(3)
N4 C14 C19 N5 . . . . .5(4)
N4 C14 C19 C18 . . . . 179.2(3)
C15 C14 C19 N5 . . . . -178.0(3)
C15 C14 C19 C18 . . . . .6(5)
C14 C15 C16 C17 . . . . -.0(6)
C14 C15 C16 H16 . . . . -180.0(3)
H15 C15 C16 C17 . . . . 180.0(4)
H15 C15 C16 H16 . . . . .0(6)
C15 C16 C17 C18 . . . . .6(6)
C15 C16 C17 H17 . . . . -179.5(4)
H16 C16 C17 C18 . . . . -179.4(4)
H16 C16 C17 H17 . . . . .5(6)
C16 C17 C18 C19 . . . . -.5(6)
C16 C17 C18 H18 . . . . 179.5(4)
H17 C17 C18 C19 . . . . 179.5(4)
H17 C17 C18 H18 . . . . -.4(6)
C17 C18 C19 N5 . . . . 178.2(4)
C17 C18 C19 C14 . . . . -.1(5)
H18 C18 C19 N5 . . . . -1.9(6)
H18 C18 C19 C14 . . . . 179.9(4)
O2a N1a O1a Zn . . . . -5.7(4)
O3a N1a O1a Zn . . . . 174.1(3)
O2b N1b O1b Zn . . . . -5.1(5)
O3b N1b O1b Zn . . . . 173.6(4)
C2c N1c C1c O1c . . . . -.9(7)
C2c N1c C1c H1c . . . . 179.0(4)
C3c N1c C1c O1c . . . . 179.7(5)
C3c N1c C1c H1c . . . . -.4(7)
C1c N1c C2c H21c . . . . -14.0(7)
C1c N1c C2c H22c . . . . 105.9(5)
C1c N1c C2c H23c . . . . -133.8(5)
C3c N1c C2c H21c . . . . 165.4(5)
C3c N1c C2c H22c . . . . -74.6(6)
C3c N1c C2c H23c . . . . 45.6(6)
C1c N1c C3c H31c . . . . -99.3(7)
C1c N1c C3c H32c . . . . 21.6(7)
C1c N1c C3c H33c . . . . 141.5(6)
C2c N1c C3c H31c . . . . 81.3(7)
C2c N1c C3c H32c . . . . -157.8(5)
C2c N1c C3c H33c . . . . -37.9(8)

#==END=====================================================