Electronic Supplementary Material for CrystEngComm
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Prof Neil Champness'
_publ_contact_author_address     
;
School of Chemistry
University of Nottingham
University Park
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       NEIL.CHAMPNESS@NOTTINGHAM.AC.UK

_publ_section_title              
;
A Coordination Polymer Supramolecular Isomer Formed
>From A Single Building-block: An Unexpected Porphyrin Ribbon
constructed from Zinc(tetra(4-pyridyl)porphyrin)
;
loop_
_publ_author_name
'Neil Champness'
'M. Carla Aragoni'
'David J. Ring'
'Claire Wilson'

# Attachment 'B515001A.cif'

data_compound1 #caporp
_database_code_depnum_ccdc_archive 'CCDC 286663'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H29 Cl7 N8 O0.67 Zn'
_chemical_formula_weight         981.93

_refine_special_details          
;
A region of poorly defined and badly disordered solvent was
accounted for using SQUEEZE, within PLATON. This was
calculated as 208 electrons per unit cell and included
in the formula as two molecules of MeOH and 3 molecules of CHCl3,
hence the discrepancy between the calculated from
model and reported cell contents.
;

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   13.4415(11)
_cell_length_b                   14.8653(12)
_cell_length_c                   18.7182(16)
_cell_angle_alpha                72.018(1)
_cell_angle_beta                 71.597(1)
_cell_angle_gamma                69.434(1)
_cell_volume                     3239.3(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5884
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.7

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1492
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_process_details   '(Bruker SADABS v2.05)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28999
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         27.51
_reflns_number_total             14484
_reflns_number_gt                9679
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997);PLATON (Spek, 2003)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (CCDC, 2003); PLATON (Spek, 2003)'

_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^)+(0.0757P)^2^] 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         14484
_refine_ls_number_parameters     736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35741(3) -0.13462(2) 0.424197(19) 0.01421(9) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.0000 0.0000 0.01467(12) Uani 1 2 d S . .
C1 C 0.2030(2) -0.2581(2) 0.53302(17) 0.0158(6) Uani 1 1 d . . .
C2 C 0.1753(3) -0.3468(2) 0.54036(18) 0.0190(6) Uani 1 1 d . . .
H2A H 0.1125 -0.3655 0.5737 0.023 Uiso 1 1 calc R . .
C3 C 0.2554(3) -0.3980(2) 0.49101(18) 0.0195(7) Uani 1 1 d . . .
H3A H 0.2598 -0.4595 0.4831 0.023 Uiso 1 1 calc R . .
C4 C 0.3333(2) -0.3410(2) 0.45241(17) 0.0175(6) Uani 1 1 d . . .
C5 C 0.4293(2) -0.3693(2) 0.39609(17) 0.0165(6) Uani 1 1 d . . .
C6 C 0.5055(2) -0.3159(2) 0.35717(18) 0.0190(6) Uani 1 1 d . . .
C7 C 0.6028(3) -0.3456(2) 0.29803(19) 0.0242(7) Uani 1 1 d . . .
H7A H 0.6293 -0.4064 0.2823 0.029 Uiso 1 1 calc R . .
C8 C 0.6482(3) -0.2706(2) 0.26991(19) 0.0238(7) Uani 1 1 d . . .
H8A H 0.7129 -0.2686 0.2304 0.029 Uiso 1 1 calc R . .
C9 C 0.5806(2) -0.1928(2) 0.31068(17) 0.0166(6) Uani 1 1 d . . .
C10 C 0.5966(2) -0.0998(2) 0.29597(17) 0.0169(6) Uani 1 1 d . . .
C11 C 0.5325(2) -0.0261(2) 0.33637(17) 0.0173(6) Uani 1 1 d . . .
C12 C 0.5520(3) 0.0695(2) 0.32147(19) 0.0247(7) Uani 1 1 d . . .
H12A H 0.6098 0.0917 0.2837 0.030 Uiso 1 1 calc R . .
C13 C 0.4725(3) 0.1201(2) 0.37134(19) 0.0244(7) Uani 1 1 d . . .
H13A H 0.4639 0.1848 0.3751 0.029 Uiso 1 1 calc R . .
C14 C 0.4033(2) 0.0583(2) 0.41777(17) 0.0162(6) Uani 1 1 d . . .
C15 C 0.3086(2) 0.0864(2) 0.47418(17) 0.0154(6) Uani 1 1 d . . .
C16 C 0.2367(2) 0.0289(2) 0.51717(17) 0.0160(6) Uani 1 1 d . . .
C17 C 0.1440(2) 0.0554(2) 0.57910(17) 0.0177(6) Uani 1 1 d . . .
H17A H 0.1202 0.1144 0.5971 0.021 Uiso 1 1 calc R . .
C18 C 0.0973(2) -0.0188(2) 0.60673(18) 0.0186(6) Uani 1 1 d . . .
H18A H 0.0349 -0.0223 0.6482 0.022 Uiso 1 1 calc R . .
C19 C 0.1603(2) -0.0926(2) 0.56121(16) 0.0150(6) Uani 1 1 d . . .
C20 C 0.1373(2) -0.1820(2) 0.57185(17) 0.0171(6) Uani 1 1 d . . .
N21 N 0.29911(19) -0.25640(17) 0.47922(14) 0.0147(5) Uani 1 1 d . . .
N22 N 0.49558(19) -0.22359(18) 0.36508(14) 0.0161(5) Uani 1 1 d . . .
N23 N 0.44106(19) -0.03068(17) 0.39565(14) 0.0152(5) Uani 1 1 d . . .
N24 N 0.2448(2) -0.06212(18) 0.50768(14) 0.0157(5) Uani 1 1 d . . .
C1P C 0.4485(2) -0.4641(2) 0.37432(18) 0.0187(6) Uani 1 1 d . . .
C2P C 0.3870(3) -0.4710(3) 0.3306(2) 0.0305(8) Uani 1 1 d . . .
H2PA H 0.3314 -0.4152 0.3133 0.037 Uiso 1 1 calc R . .
C3P C 0.4069(3) -0.5600(3) 0.3119(2) 0.0349(9) Uani 1 1 d . . .
H3PA H 0.3630 -0.5630 0.2821 0.042 Uiso 1 1 calc R . .
N4P N 0.4834(2) -0.6412(2) 0.33301(18) 0.0328(7) Uani 1 1 d . . .
C5P C 0.5423(3) -0.6338(2) 0.3753(2) 0.0294(8) Uani 1 1 d . . .
H5PA H 0.5978 -0.6907 0.3913 0.035 Uiso 1 1 calc R . .
C6P C 0.5278(3) -0.5489(2) 0.39729(19) 0.0255(7) Uani 1 1 d . . .
H6PA H 0.5719 -0.5484 0.4280 0.031 Uiso 1 1 calc R . .
C7P C 0.6862(2) -0.0746(2) 0.22946(17) 0.0158(6) Uani 1 1 d . . .
C8P C 0.7725(3) -0.0524(2) 0.23847(18) 0.0211(7) Uani 1 1 d . . .
H8PA H 0.7783 -0.0560 0.2886 0.025 Uiso 1 1 calc R . .
C9P C 0.8503(2) -0.0249(2) 0.17424(17) 0.0187(6) Uani 1 1 d . . .
H9PA H 0.9090 -0.0102 0.1819 0.022 Uiso 1 1 calc R . .
N10P N 0.8475(2) -0.01758(18) 0.10134(14) 0.0178(5) Uani 1 1 d . . .
C11P C 0.7636(3) -0.0388(2) 0.09263(18) 0.0240(7) Uani 1 1 d . . .
H11A H 0.7597 -0.0340 0.0417 0.029 Uiso 1 1 calc R . .
C12P C 0.6820(3) -0.0674(3) 0.15383(18) 0.0241(7) Uani 1 1 d . . .
H12B H 0.6242 -0.0818 0.1447 0.029 Uiso 1 1 calc R . .
C13P C 0.2779(2) 0.1884(2) 0.48671(17) 0.0170(6) Uani 1 1 d . . .
C14P C 0.1846(3) 0.2588(2) 0.46673(19) 0.0230(7) Uani 1 1 d . . .
H14A H 0.1393 0.2424 0.4456 0.028 Uiso 1 1 calc R . .
C15P C 0.1586(3) 0.3531(2) 0.47804(19) 0.0256(7) Uani 1 1 d . . .
H15A H 0.0947 0.4001 0.4639 0.031 Uiso 1 1 calc R . .
N16P N 0.2179(2) 0.38197(19) 0.50766(16) 0.0255(6) Uani 1 1 d . . .
C17P C 0.3078(3) 0.3132(2) 0.52645(18) 0.0218(7) Uani 1 1 d . . .
H17B H 0.3516 0.3316 0.5475 0.026 Uiso 1 1 calc R . .
C18P C 0.3406(2) 0.2179(2) 0.51717(17) 0.0189(6) Uani 1 1 d . . .
H18B H 0.4052 0.1727 0.5314 0.023 Uiso 1 1 calc R . .
C19P C 0.0341(2) -0.1959(2) 0.62823(17) 0.0166(6) Uani 1 1 d . . .
C20P C 0.0355(3) -0.2721(2) 0.69404(17) 0.0205(7) Uani 1 1 d . . .
H20A H 0.1029 -0.3169 0.7038 0.025 Uiso 1 1 calc R . .
C21P C -0.0620(3) -0.2819(2) 0.74484(19) 0.0261(7) Uani 1 1 d . . .
H21A H -0.0595 -0.3338 0.7897 0.031 Uiso 1 1 calc R . .
N22P N -0.1603(2) -0.2221(2) 0.73434(16) 0.0259(6) Uani 1 1 d . . .
C23P C -0.1608(3) -0.1490(2) 0.67092(18) 0.0224(7) Uani 1 1 d . . .
H23A H -0.2293 -0.1057 0.6620 0.027 Uiso 1 1 calc R . .
C24P C -0.0668(2) -0.1334(2) 0.61769(17) 0.0186(6) Uani 1 1 d . . .
H24A H -0.0715 -0.0799 0.5740 0.022 Uiso 1 1 calc R . .
C1' C -0.1372(2) 0.1299(2) -0.11961(17) 0.0166(6) Uani 1 1 d . . .
C2' C -0.1807(3) 0.2318(2) -0.15642(18) 0.0199(7) Uani 1 1 d . . .
H2'A H -0.2214 0.2550 -0.1950 0.024 Uiso 1 1 calc R . .
C3' C -0.1525(3) 0.2874(2) -0.12541(18) 0.0209(7) Uani 1 1 d . . .
H3'A H -0.1690 0.3572 -0.1384 0.025 Uiso 1 1 calc R . .
C4' C -0.0927(2) 0.2209(2) -0.06881(17) 0.0170(6) Uani 1 1 d . . .
C5' C -0.0429(2) 0.2484(2) -0.02591(17) 0.0174(6) Uani 1 1 d . . .
C6' C 0.0145(2) 0.1860(2) 0.03026(17) 0.0172(6) Uani 1 1 d . . .
C7' C 0.0553(3) 0.2183(2) 0.07785(18) 0.0225(7) Uani 1 1 d . . .
H7'A H 0.0488 0.2845 0.0763 0.027 Uiso 1 1 calc R . .
C8' C 0.1045(3) 0.1368(2) 0.12514(18) 0.0206(7) Uani 1 1 d . . .
H8'A H 0.1371 0.1351 0.1640 0.025 Uiso 1 1 calc R . .
C9' C 0.0978(2) 0.0527(2) 0.10501(17) 0.0153(6) Uani 1 1 d . . .
C10' C 0.1427(2) -0.0472(2) 0.13860(16) 0.0152(6) Uani 1 1 d . . .
N21' N -0.08690(19) 0.12601(17) -0.06502(14) 0.0154(5) Uani 1 1 d . . .
N22' N 0.04046(19) 0.08463(17) 0.04887(14) 0.0146(5) Uani 1 1 d . . .
C1Q C -0.0453(3) 0.3545(2) -0.04554(18) 0.0237(7) Uani 1 1 d . . .
C2Q C -0.1402(3) 0.4306(2) -0.0348(2) 0.0307(8) Uani 1 1 d . . .
H2QA H -0.2087 0.4168 -0.0120 0.037 Uiso 1 1 calc R . .
C3Q C -0.1349(4) 0.5269(3) -0.0574(2) 0.0459(11) Uani 1 1 d . . .
H3QA H -0.2011 0.5780 -0.0494 0.055 Uiso 1 1 calc R . .
N4Q N -0.0423(4) 0.5518(2) -0.0895(2) 0.0537(11) Uani 1 1 d . . .
C5Q C 0.0496(4) 0.4788(3) -0.0995(2) 0.0440(11) Uani 1 1 d . . .
H5QA H 0.1168 0.4952 -0.1217 0.053 Uiso 1 1 calc R . .
C6Q C 0.0524(3) 0.3800(3) -0.0792(2) 0.0343(9) Uani 1 1 d . . .
H6QA H 0.1198 0.3306 -0.0881 0.041 Uiso 1 1 calc R . .
C7Q C 0.1931(2) -0.0661(2) 0.20413(17) 0.0166(6) Uani 1 1 d . . .
C8Q C 0.2865(2) -0.0386(2) 0.19492(17) 0.0189(6) Uani 1 1 d . . .
H8QA H 0.3228 -0.0096 0.1452 0.023 Uiso 1 1 calc R . .
C9Q C 0.3252(2) -0.0540(2) 0.25899(18) 0.0198(7) Uani 1 1 d . . .
H9QA H 0.3884 -0.0344 0.2519 0.024 Uiso 1 1 calc R . .
N10Q N 0.2784(2) -0.09513(18) 0.33090(14) 0.0165(5) Uani 1 1 d . . .
C11Q C 0.1907(2) -0.1232(2) 0.33924(17) 0.0176(6) Uani 1 1 d . . .
H11B H 0.1570 -0.1530 0.3896 0.021 Uiso 1 1 calc R . .
C12Q C 0.1463(2) -0.1112(2) 0.27860(17) 0.0179(6) Uani 1 1 d . . .
H12C H 0.0844 -0.1335 0.2874 0.021 Uiso 1 1 calc R . .
C1S C -0.0199(3) -0.3952(3) 0.3387(2) 0.0362(9) Uani 1 1 d . . .
H1SA H -0.0756 -0.4172 0.3847 0.043 Uiso 1 1 calc R . .
Cl1 Cl 0.08442(9) -0.38484(8) 0.37192(7) 0.0528(3) Uani 1 1 d . . .
Cl2 Cl -0.08394(8) -0.27912(8) 0.28825(6) 0.0477(3) Uani 1 1 d . . .
Cl3 Cl 0.03348(12) -0.48392(9) 0.28267(7) 0.0680(4) Uani 1 1 d . . .
C2S C -0.3136(4) 0.2804(3) 0.1990(2) 0.0449(10) Uani 1 1 d . . .
H2SA H -0.3908 0.2873 0.2295 0.054 Uiso 1 1 calc R . .
Cl4 Cl -0.29712(10) 0.23630(9) 0.11770(6) 0.0540(3) Uani 1 1 d . . .
Cl5 Cl -0.22654(10) 0.19564(10) 0.25837(8) 0.0614(3) Uani 1 1 d . . .
Cl6 Cl -0.29012(16) 0.39666(11) 0.17223(8) 0.0975(6) 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
Zn1 0.01689(18) 0.01278(18) 0.01477(18) -0.00277(13) -0.00381(14) -0.00647(14)
Zn2 0.0188(3) 0.0122(2) 0.0153(2) -0.00275(19) -0.0059(2) -0.0057(2)
C1 0.0189(15) 0.0146(15) 0.0151(15) -0.0016(12) -0.0049(12) -0.0067(12)
C2 0.0228(16) 0.0179(16) 0.0190(16) -0.0019(13) -0.0046(13) -0.0110(13)
C3 0.0251(16) 0.0136(15) 0.0235(17) -0.0037(13) -0.0074(14) -0.0087(13)
C4 0.0178(15) 0.0144(15) 0.0200(16) -0.0029(12) -0.0044(13) -0.0051(12)
C5 0.0212(15) 0.0143(15) 0.0170(15) -0.0033(12) -0.0068(13) -0.0066(12)
C6 0.0203(16) 0.0190(16) 0.0211(16) -0.0063(13) -0.0048(13) -0.0081(13)
C7 0.0265(17) 0.0208(17) 0.0263(18) -0.0102(14) 0.0004(14) -0.0093(14)
C8 0.0252(17) 0.0244(17) 0.0246(17) -0.0101(14) 0.0008(14) -0.0122(14)
C9 0.0154(14) 0.0210(16) 0.0148(15) -0.0040(12) -0.0018(12) -0.0085(12)
C10 0.0166(15) 0.0180(15) 0.0170(15) -0.0053(12) -0.0019(12) -0.0064(12)
C11 0.0167(15) 0.0169(15) 0.0202(16) -0.0010(12) -0.0070(13) -0.0073(12)
C12 0.0276(17) 0.0215(17) 0.0261(18) -0.0063(14) 0.0030(14) -0.0153(14)
C13 0.0286(18) 0.0189(17) 0.0275(18) -0.0080(14) 0.0019(14) -0.0140(14)
C14 0.0191(15) 0.0138(15) 0.0171(15) -0.0030(12) -0.0046(12) -0.0064(12)
C15 0.0163(14) 0.0152(15) 0.0163(15) -0.0022(12) -0.0077(12) -0.0039(12)
C16 0.0194(15) 0.0141(15) 0.0159(15) -0.0022(12) -0.0063(12) -0.0054(12)
C17 0.0197(15) 0.0154(15) 0.0171(15) -0.0074(12) -0.0011(12) -0.0036(12)
C18 0.0194(15) 0.0187(16) 0.0199(16) -0.0097(13) 0.0006(13) -0.0078(13)
C19 0.0173(15) 0.0157(15) 0.0131(14) -0.0036(12) -0.0012(12) -0.0075(12)
C20 0.0193(15) 0.0184(15) 0.0153(15) -0.0029(12) -0.0046(12) -0.0077(13)
N21 0.0176(12) 0.0148(12) 0.0134(12) -0.0027(10) -0.0045(10) -0.0062(10)
N22 0.0147(12) 0.0184(13) 0.0181(13) -0.0045(10) -0.0046(10) -0.0071(10)
N23 0.0164(12) 0.0136(12) 0.0167(13) -0.0041(10) -0.0032(10) -0.0055(10)
N24 0.0196(13) 0.0163(13) 0.0135(12) -0.0031(10) -0.0031(10) -0.0084(11)
C1P 0.0206(16) 0.0148(15) 0.0209(16) -0.0056(12) 0.0001(13) -0.0082(13)
C2P 0.0302(19) 0.0225(18) 0.042(2) -0.0145(16) -0.0135(17) -0.0003(15)
C3P 0.032(2) 0.035(2) 0.051(2) -0.0232(18) -0.0122(18) -0.0106(17)
N4P 0.0377(17) 0.0232(16) 0.0397(18) -0.0159(14) 0.0015(15) -0.0127(14)
C5P 0.041(2) 0.0195(17) 0.0261(18) -0.0075(14) -0.0059(16) -0.0055(15)
C6P 0.0347(19) 0.0208(17) 0.0219(17) -0.0042(14) -0.0105(15) -0.0061(15)
C7P 0.0144(14) 0.0145(15) 0.0174(15) -0.0057(12) -0.0010(12) -0.0035(12)
C8P 0.0232(16) 0.0247(17) 0.0176(16) -0.0037(13) -0.0063(13) -0.0085(14)
C9P 0.0187(15) 0.0216(16) 0.0184(16) -0.0069(13) -0.0041(13) -0.0070(13)
N10P 0.0193(13) 0.0173(13) 0.0161(13) -0.0040(10) -0.0031(11) -0.0051(11)
C11P 0.0246(17) 0.036(2) 0.0144(16) -0.0094(14) -0.0035(13) -0.0094(15)
C12P 0.0192(16) 0.0350(19) 0.0243(18) -0.0083(15) -0.0076(14) -0.0112(14)
C13P 0.0213(15) 0.0171(15) 0.0148(15) -0.0028(12) -0.0018(12) -0.0109(13)
C14P 0.0283(18) 0.0203(17) 0.0274(18) -0.0070(14) -0.0110(15) -0.0096(14)
C15P 0.0320(19) 0.0163(16) 0.0307(19) -0.0036(14) -0.0157(16) -0.0033(14)
N16P 0.0348(16) 0.0170(14) 0.0273(15) -0.0053(12) -0.0078(13) -0.0094(12)
C17P 0.0270(17) 0.0211(17) 0.0221(17) -0.0056(13) -0.0058(14) -0.0118(14)
C18P 0.0198(15) 0.0176(16) 0.0188(16) -0.0039(12) -0.0059(13) -0.0038(13)
C19P 0.0196(15) 0.0161(15) 0.0190(16) -0.0057(12) -0.0048(13) -0.0091(13)
C20P 0.0260(17) 0.0188(16) 0.0175(16) -0.0028(13) -0.0029(13) -0.0101(14)
C21P 0.037(2) 0.0213(17) 0.0193(17) -0.0018(13) -0.0026(15) -0.0138(15)
N22P 0.0251(15) 0.0330(16) 0.0231(15) -0.0097(13) 0.0004(12) -0.0147(13)
C23P 0.0205(16) 0.0256(17) 0.0247(17) -0.0125(14) -0.0046(14) -0.0052(14)
C24P 0.0238(16) 0.0168(15) 0.0174(15) -0.0026(12) -0.0056(13) -0.0088(13)
C1' 0.0183(15) 0.0161(15) 0.0153(15) -0.0037(12) -0.0047(12) -0.0038(12)
C2' 0.0246(16) 0.0165(16) 0.0189(16) -0.0015(12) -0.0103(13) -0.0037(13)
C3' 0.0256(17) 0.0147(15) 0.0231(17) -0.0041(13) -0.0090(14) -0.0037(13)
C4' 0.0219(16) 0.0147(15) 0.0129(14) -0.0018(12) -0.0033(12) -0.0051(12)
C5' 0.0225(16) 0.0158(15) 0.0158(15) -0.0017(12) -0.0053(13) -0.0083(13)
C6' 0.0218(16) 0.0158(15) 0.0164(15) -0.0044(12) -0.0031(13) -0.0084(13)
C7' 0.0352(19) 0.0142(15) 0.0248(17) -0.0048(13) -0.0103(15) -0.0114(14)
C8' 0.0290(17) 0.0199(16) 0.0190(16) -0.0046(13) -0.0110(14) -0.0093(14)
C9' 0.0180(15) 0.0154(15) 0.0149(14) -0.0027(12) -0.0041(12) -0.0077(12)
C10' 0.0160(14) 0.0177(15) 0.0129(14) -0.0040(12) -0.0019(12) -0.0065(12)
N21' 0.0182(13) 0.0159(13) 0.0130(12) -0.0023(10) -0.0035(10) -0.0068(10)
N22' 0.0165(12) 0.0119(12) 0.0147(12) -0.0036(10) -0.0025(10) -0.0038(10)
C1Q 0.043(2) 0.0184(16) 0.0164(16) 0.0006(13) -0.0152(15) -0.0131(15)
C2Q 0.051(2) 0.0197(18) 0.0246(18) -0.0043(14) -0.0155(17) -0.0079(17)
C3Q 0.085(3) 0.0188(19) 0.041(2) -0.0055(17) -0.033(2) -0.007(2)
N4Q 0.115(4) 0.0251(19) 0.038(2) 0.0080(15) -0.038(2) -0.035(2)
C5Q 0.079(3) 0.038(2) 0.031(2) 0.0077(18) -0.024(2) -0.040(2)
C6Q 0.054(2) 0.030(2) 0.0299(19) 0.0036(15) -0.0198(18) -0.0247(18)
C7Q 0.0213(16) 0.0118(14) 0.0178(15) -0.0045(12) -0.0073(13) -0.0024(12)
C8Q 0.0194(15) 0.0211(16) 0.0160(15) -0.0022(12) -0.0036(13) -0.0076(13)
C9Q 0.0187(15) 0.0211(16) 0.0216(16) -0.0031(13) -0.0043(13) -0.0098(13)
N10Q 0.0187(13) 0.0166(13) 0.0161(13) -0.0037(10) -0.0065(11) -0.0051(11)
C11Q 0.0188(15) 0.0190(16) 0.0148(15) -0.0018(12) -0.0035(12) -0.0072(13)
C12Q 0.0172(15) 0.0185(16) 0.0196(16) -0.0040(12) -0.0044(13) -0.0072(12)
C1S 0.033(2) 0.030(2) 0.041(2) -0.0002(17) -0.0072(17) -0.0115(17)
Cl1 0.0396(6) 0.0523(7) 0.0645(7) 0.0082(5) -0.0249(5) -0.0176(5)
Cl2 0.0333(5) 0.0447(6) 0.0541(7) 0.0034(5) -0.0161(5) -0.0050(4)
Cl3 0.0969(10) 0.0483(7) 0.0530(7) -0.0222(6) 0.0119(7) -0.0304(7)
C2S 0.052(3) 0.038(2) 0.044(2) -0.0139(19) 0.006(2) -0.023(2)
Cl4 0.0692(8) 0.0525(7) 0.0388(6) -0.0198(5) 0.0014(5) -0.0193(6)
Cl5 0.0486(7) 0.0733(8) 0.0824(9) -0.0327(7) -0.0242(6) -0.0196(6)
Cl6 0.1722(17) 0.0645(9) 0.0622(9) -0.0181(7) 0.0227(10) -0.0817(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N23 2.066(2) . ?
Zn1 N21 2.071(2) . ?
Zn1 N24 2.072(2) . ?
Zn1 N22 2.075(2) . ?
Zn1 N10Q 2.150(2) . ?
Zn2 N22' 2.054(2) . ?
Zn2 N22' 2.054(2) 2 ?
Zn2 N21' 2.075(2) 2 ?
Zn2 N21' 2.075(2) . ?
Zn2 N10P 2.342(2) 1_455 ?
Zn2 N10P 2.342(2) 2_655 ?
C1 N21 1.367(4) . ?
C1 C20 1.410(4) . ?
C1 C2 1.449(4) . ?
C2 C3 1.350(4) . ?
C3 C4 1.450(4) . ?
C4 N21 1.373(4) . ?
C4 C5 1.410(4) . ?
C5 C6 1.398(4) . ?
C5 C1P 1.501(4) . ?
C6 N22 1.380(4) . ?
C6 C7 1.454(4) . ?
C7 C8 1.345(4) . ?
C8 C9 1.453(4) . ?
C9 N22 1.377(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.397(4) . ?
C10 C7P 1.492(4) . ?
C11 N23 1.378(4) . ?
C11 C12 1.461(4) . ?
C12 C13 1.349(4) . ?
C13 C14 1.437(4) . ?
C14 N23 1.382(4) . ?
C14 C15 1.400(4) . ?
C15 C16 1.406(4) . ?
C15 C13P 1.499(4) . ?
C16 N24 1.380(4) . ?
C16 C17 1.441(4) . ?
C17 C18 1.344(4) . ?
C18 C19 1.455(4) . ?
C19 N24 1.365(4) . ?
C19 C20 1.409(4) . ?
C20 C19P 1.491(4) . ?
C1P C2P 1.380(5) . ?
C1P C6P 1.385(4) . ?
C2P C3P 1.385(5) . ?
C3P N4P 1.327(5) . ?
N4P C5P 1.332(5) . ?
C5P C6P 1.379(5) . ?
C7P C8P 1.381(4) . ?
C7P C12P 1.404(4) . ?
C8P C9P 1.382(4) . ?
C9P N10P 1.347(4) . ?
N10P C11P 1.339(4) . ?
N10P Zn2 2.342(2) 1_655 ?
C11P C12P 1.389(4) . ?
C13P C14P 1.394(4) . ?
C13P C18P 1.394(4) . ?
C14P C15P 1.386(4) . ?
C15P N16P 1.339(4) . ?
N16P C17P 1.344(4) . ?
C17P C18P 1.378(4) . ?
C19P C24P 1.383(4) . ?
C19P C20P 1.393(4) . ?
C20P C21P 1.380(4) . ?
C21P N22P 1.344(4) . ?
N22P C23P 1.339(4) . ?
C23P C24P 1.383(4) . ?
C1' N21' 1.370(4) . ?
C1' C10' 1.412(4) 2 ?
C1' C2' 1.449(4) . ?
C2' C3' 1.349(4) . ?
C3' C4' 1.441(4) . ?
C4' N21' 1.366(4) . ?
C4' C5' 1.412(4) . ?
C5' C6' 1.404(4) . ?
C5' C1Q 1.496(4) . ?
C6' N22' 1.377(4) . ?
C6' C7' 1.443(4) . ?
C7' C8' 1.354(4) . ?
C8' C9' 1.451(4) . ?
C9' N22' 1.368(4) . ?
C9' C10' 1.413(4) . ?
C10' C1' 1.412(4) 2 ?
C10' C7Q 1.490(4) . ?
C1Q C2Q 1.383(5) . ?
C1Q C6Q 1.395(5) . ?
C2Q C3Q 1.382(5) . ?
C3Q N4Q 1.327(6) . ?
N4Q C5Q 1.334(6) . ?
C5Q C6Q 1.387(5) . ?
C7Q C8Q 1.398(4) . ?
C7Q C12Q 1.398(4) . ?
C8Q C9Q 1.379(4) . ?
C9Q N10Q 1.345(4) . ?
N10Q C11Q 1.333(4) . ?
C11Q C12Q 1.380(4) . ?
C1S Cl3 1.752(4) . ?
C1S Cl2 1.753(4) . ?
C1S Cl1 1.772(4) . ?
C2S Cl6 1.757(4) . ?
C2S Cl4 1.759(4) . ?
C2S Cl5 1.764(5) . ?

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
N23 Zn1 N21 162.54(9) . . ?
N23 Zn1 N24 88.52(9) . . ?
N21 Zn1 N24 88.66(9) . . ?
N23 Zn1 N22 88.58(9) . . ?
N21 Zn1 N22 89.23(9) . . ?
N24 Zn1 N22 163.42(9) . . ?
N23 Zn1 N10Q 103.92(9) . . ?
N21 Zn1 N10Q 93.43(9) . . ?
N24 Zn1 N10Q 105.51(9) . . ?
N22 Zn1 N10Q 91.03(9) . . ?
N22' Zn2 N22' 180.00(12) . 2 ?
N22' Zn2 N21' 89.46(9) . 2 ?
N22' Zn2 N21' 90.54(9) 2 2 ?
N22' Zn2 N21' 90.54(9) . . ?
N22' Zn2 N21' 89.46(9) 2 . ?
N21' Zn2 N21' 180.0(2) 2 . ?
N22' Zn2 N10P 93.20(9) . 1_455 ?
N22' Zn2 N10P 86.80(9) 2 1_455 ?
N21' Zn2 N10P 85.73(9) 2 1_455 ?
N21' Zn2 N10P 94.27(9) . 1_455 ?
N22' Zn2 N10P 86.80(9) . 2_655 ?
N22' Zn2 N10P 93.20(9) 2 2_655 ?
N21' Zn2 N10P 94.27(9) 2 2_655 ?
N21' Zn2 N10P 85.73(9) . 2_655 ?
N10P Zn2 N10P 180.00(17) 1_455 2_655 ?
N21 C1 C20 125.1(3) . . ?
N21 C1 C2 109.7(3) . . ?
C20 C1 C2 125.1(3) . . ?
C3 C2 C1 107.1(3) . . ?
C2 C3 C4 106.9(3) . . ?
N21 C4 C5 125.7(3) . . ?
N21 C4 C3 109.6(3) . . ?
C5 C4 C3 124.6(3) . . ?
C6 C5 C4 126.2(3) . . ?
C6 C5 C1P 117.5(3) . . ?
C4 C5 C1P 116.3(3) . . ?
N22 C6 C5 125.1(3) . . ?
N22 C6 C7 109.7(3) . . ?
C5 C6 C7 125.1(3) . . ?
C8 C7 C6 106.8(3) . . ?
C7 C8 C9 107.8(3) . . ?
N22 C9 C10 124.9(3) . . ?
N22 C9 C8 109.2(3) . . ?
C10 C9 C8 125.9(3) . . ?
C11 C10 C9 125.6(3) . . ?
C11 C10 C7P 116.3(3) . . ?
C9 C10 C7P 118.0(3) . . ?
N23 C11 C10 126.1(3) . . ?
N23 C11 C12 109.0(3) . . ?
C10 C11 C12 124.9(3) . . ?
C13 C12 C11 107.2(3) . . ?
C12 C13 C14 107.5(3) . . ?
N23 C14 C15 125.4(3) . . ?
N23 C14 C13 109.9(3) . . ?
C15 C14 C13 124.7(3) . . ?
C14 C15 C16 125.5(3) . . ?
C14 C15 C13P 117.3(3) . . ?
C16 C15 C13P 117.1(3) . . ?
N24 C16 C15 125.5(3) . . ?
N24 C16 C17 109.5(2) . . ?
C15 C16 C17 125.0(3) . . ?
C18 C17 C16 107.4(3) . . ?
C17 C18 C19 107.1(3) . . ?
N24 C19 C20 125.8(3) . . ?
N24 C19 C18 109.4(2) . . ?
C20 C19 C18 124.8(3) . . ?
C19 C20 C1 125.4(3) . . ?
C19 C20 C19P 116.8(3) . . ?
C1 C20 C19P 117.8(3) . . ?
C1 N21 C4 106.6(2) . . ?
C1 N21 Zn1 126.46(19) . . ?
C4 N21 Zn1 124.48(19) . . ?
C9 N22 C6 106.5(2) . . ?
C9 N22 Zn1 125.9(2) . . ?
C6 N22 Zn1 125.5(2) . . ?
C11 N23 C14 106.5(2) . . ?
C11 N23 Zn1 125.01(19) . . ?
C14 N23 Zn1 126.75(19) . . ?
C19 N24 C16 106.6(2) . . ?
C19 N24 Zn1 126.49(19) . . ?
C16 N24 Zn1 126.80(19) . . ?
C2P C1P C6P 116.7(3) . . ?
C2P C1P C5 121.3(3) . . ?
C6P C1P C5 122.0(3) . . ?
C1P C2P C3P 119.6(3) . . ?
N4P C3P C2P 124.0(3) . . ?
C3P N4P C5P 116.0(3) . . ?
N4P C5P C6P 124.1(3) . . ?
C5P C6P C1P 119.6(3) . . ?
C8P C7P C12P 117.4(3) . . ?
C8P C7P C10 122.4(3) . . ?
C12P C7P C10 120.1(3) . . ?
C7P C8P C9P 119.7(3) . . ?
N10P C9P C8P 123.6(3) . . ?
C11P N10P C9P 116.6(3) . . ?
C11P N10P Zn2 122.3(2) . 1_655 ?
C9P N10P Zn2 120.05(19) . 1_655 ?
N10P C11P C12P 123.7(3) . . ?
C11P C12P C7P 118.9(3) . . ?
C14P C13P C18P 117.2(3) . . ?
C14P C13P C15 120.3(3) . . ?
C18P C13P C15 122.5(3) . . ?
C15P C14P C13P 119.2(3) . . ?
N16P C15P C14P 124.1(3) . . ?
C15P N16P C17P 115.9(3) . . ?
N16P C17P C18P 124.3(3) . . ?
C17P C18P C13P 119.3(3) . . ?
C24P C19P C20P 117.3(3) . . ?
C24P C19P C20 121.5(3) . . ?
C20P C19P C20 121.3(3) . . ?
C21P C20P C19P 119.2(3) . . ?
N22P C21P C20P 123.7(3) . . ?
C23P N22P C21P 116.6(3) . . ?
N22P C23P C24P 123.3(3) . . ?
C19P C24P C23P 119.9(3) . . ?
N21' C1' C10' 125.2(3) . 2 ?
N21' C1' C2' 109.5(3) . . ?
C10' C1' C2' 125.3(3) 2 . ?
C3' C2' C1' 106.9(3) . . ?
C2' C3' C4' 107.1(3) . . ?
N21' C4' C5' 124.6(3) . . ?
N21' C4' C3' 109.8(3) . . ?
C5' C4' C3' 125.6(3) . . ?
C6' C5' C4' 127.0(3) . . ?
C6' C5' C1Q 116.0(3) . . ?
C4' C5' C1Q 116.8(3) . . ?
N22' C6' C5' 125.6(3) . . ?
N22' C6' C7' 109.3(3) . . ?
C5' C6' C7' 125.1(3) . . ?
C8' C7' C6' 107.5(3) . . ?
C7' C8' C9' 106.7(3) . . ?
N22' C9' C10' 125.0(3) . . ?
N22' C9' C8' 109.7(2) . . ?
C10' C9' C8' 125.4(3) . . ?
C1' C10' C9' 126.1(3) 2 . ?
C1' C10' C7Q 117.3(3) 2 . ?
C9' C10' C7Q 116.4(3) . . ?
C4' N21' C1' 106.6(2) . . ?
C4' N21' Zn2 126.21(19) . . ?
C1' N21' Zn2 126.64(19) . . ?
C9' N22' C6' 106.8(2) . . ?
C9' N22' Zn2 127.50(19) . . ?
C6' N22' Zn2 125.70(19) . . ?
C2Q C1Q C6Q 117.2(3) . . ?
C2Q C1Q C5' 123.7(3) . . ?
C6Q C1Q C5' 119.1(3) . . ?
C3Q C2Q C1Q 119.6(4) . . ?
N4Q C3Q C2Q 123.6(4) . . ?
C3Q N4Q C5Q 117.1(3) . . ?
N4Q C5Q C6Q 123.5(4) . . ?
C5Q C6Q C1Q 119.0(4) . . ?
C8Q C7Q C12Q 117.2(3) . . ?
C8Q C7Q C10' 122.4(3) . . ?
C12Q C7Q C10' 120.4(3) . . ?
C9Q C8Q C7Q 119.1(3) . . ?
N10Q C9Q C8Q 123.6(3) . . ?
C11Q N10Q C9Q 117.1(3) . . ?
C11Q N10Q Zn1 121.5(2) . . ?
C9Q N10Q Zn1 120.7(2) . . ?
N10Q C11Q C12Q 123.4(3) . . ?
C11Q C12Q C7Q 119.5(3) . . ?
Cl3 C1S Cl2 112.5(2) . . ?
Cl3 C1S Cl1 110.5(2) . . ?
Cl2 C1S Cl1 109.3(2) . . ?
Cl6 C2S Cl4 111.6(2) . . ?
Cl6 C2S Cl5 110.4(2) . . ?
Cl4 C2S Cl5 110.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.106

data_compound2 #znporp
_database_code_depnum_ccdc_archive 'CCDC 286664'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.33 H25.33 Cl4 N8 Zn'
_chemical_formula_weight         841.20

_refine_special_details          
;
A region of poorly defined and badly disordered solvent was
accounted for using SQUEEZE, within PLATON. This was
calculated as 688 electrons per unit cell and included
in the formula as 12 molecules of CHCl3,
hence the discrepancy between the calculated from
model and reported cell contents.
;

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'
Cl Cl 0.1484 0.1585 '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           Rhombohedral
_symmetry_space_group_name_H-M   'R -3 '

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

_cell_length_a                   33.072(11)
_cell_length_b                   33.072(11)
_cell_length_c                   9.285(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8795(6)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    577
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.05

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3846
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS v2.05'

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11206
_diffrn_reflns_av_R_equivalents  0.23
_diffrn_reflns_av_sigmaI/netI    0.2570
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3408
_reflns_number_gt                1420
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997); PLATON (Spek, 2003)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2002)'

_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^)+(0.0180P)^2^] 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     SHELXL
_refine_ls_extinction_coef       0.00067(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3408
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_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
Zn1 Zn 0.8333 0.1667 0.6667 0.0257(4) Uani 1 2 d S . .
N21 N 0.79956(17) 0.13256(18) 0.8538(6) 0.0258(14) Uani 1 1 d . . .
N22 N 0.77397(17) 0.16556(18) 0.5950(6) 0.0250(14) Uani 1 1 d . . .
C1 C 0.8169(2) 0.1162(2) 0.9629(8) 0.0302(18) Uani 1 1 d . . .
C2 C 0.7796(2) 0.0855(2) 1.0576(8) 0.0357(19) Uani 1 1 d . . .
H2A H 0.7821 0.0698 1.1401 0.043 Uiso 1 1 calc R . .
C3 C 0.7402(2) 0.0833(2) 1.0056(8) 0.0366(19) Uani 1 1 d . . .
H3A H 0.7099 0.0660 1.0465 0.044 Uiso 1 1 calc R . .
C4 C 0.7524(2) 0.1121(2) 0.8764(7) 0.0280(17) Uani 1 1 d . . .
C5 C 0.7212(2) 0.1171(2) 0.7889(8) 0.0280(17) Uani 1 1 d . . .
C6 C 0.7310(2) 0.1415(2) 0.6585(7) 0.0251(17) Uani 1 1 d . . .
C7 C 0.6962(2) 0.1441(3) 0.5696(8) 0.039(2) Uani 1 1 d . . .
H7A H 0.6639 0.1308 0.5907 0.046 Uiso 1 1 calc R . .
C8 C 0.7188(2) 0.1693(2) 0.4500(8) 0.039(2) Uani 1 1 d . . .
H8A H 0.7052 0.1768 0.3718 0.047 Uiso 1 1 calc R . .
C9 C 0.7679(2) 0.1826(2) 0.4646(8) 0.0268(17) Uani 1 1 d . . .
C10 C 0.8027(2) 0.2075(2) 0.3635(7) 0.0246(16) Uani 1 1 d . . .
C1P C 0.6707(2) 0.0914(2) 0.8330(8) 0.0330(18) Uani 1 1 d . . .
C2P C 0.6533(2) 0.1085(3) 0.9371(8) 0.042(2) Uani 1 1 d . . .
H2PA H 0.6737 0.1369 0.9852 0.051 Uiso 1 1 calc R . .
C3P C 0.6065(2) 0.0843(3) 0.9711(8) 0.038(2) Uani 1 1 d . . .
H3PA H 0.5954 0.0967 1.0433 0.046 Uiso 1 1 calc R . .
N4P N 0.57569(18) 0.0440(2) 0.9070(6) 0.0295(14) Uani 1 1 d . . .
C5P C 0.5922(2) 0.0270(2) 0.8072(8) 0.037(2) Uani 1 1 d . . .
H5PA H 0.5711 -0.0018 0.7623 0.044 Uiso 1 1 calc R . .
C6P C 0.6388(2) 0.0491(2) 0.7659(7) 0.0354(19) Uani 1 1 d . . .
H6PA H 0.6489 0.0360 0.6933 0.042 Uiso 1 1 calc R . .
C7P C 0.7891(2) 0.2258(2) 0.2361(8) 0.0300(17) Uani 1 1 d . . .
C8P C 0.7900(2) 0.2118(3) 0.0968(8) 0.038(2) Uani 1 1 d . . .
H8PA H 0.8001 0.1900 0.0784 0.045 Uiso 1 1 calc R . .
C9P C 0.7765(3) 0.2295(3) -0.0155(9) 0.047(2) Uani 1 1 d . . .
H9PA H 0.7770 0.2184 -0.1095 0.056 Uiso 1 1 calc R . .
N10P N 0.7630(2) 0.2603(3) -0.0033(9) 0.059(2) Uani 1 1 d . . .
C11P C 0.7630(3) 0.2753(3) 0.1336(12) 0.066(3) Uani 1 1 d . . .
H11A H 0.7539 0.2981 0.1470 0.079 Uiso 1 1 calc R . .
C12P C 0.7756(2) 0.2593(2) 0.2551(9) 0.042(2) Uani 1 1 d . . .
H12A H 0.7750 0.2709 0.3482 0.051 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0154(7) 0.0191(7) 0.0378(7) 0.0003(6) 0.0019(6) 0.0052(6)
N21 0.008(3) 0.024(3) 0.039(4) -0.003(3) 0.005(3) 0.004(3)
N22 0.015(3) 0.020(3) 0.029(3) -0.003(3) 0.004(3) 0.000(3)
C1 0.025(4) 0.024(4) 0.040(5) -0.006(3) 0.001(4) 0.012(4)
C2 0.028(4) 0.036(4) 0.045(5) 0.014(4) 0.014(4) 0.017(4)
C3 0.017(4) 0.036(4) 0.053(5) 0.012(4) 0.013(4) 0.010(3)
C4 0.038(5) 0.027(4) 0.024(4) 0.011(3) 0.005(3) 0.020(4)
C5 0.023(4) 0.017(4) 0.038(5) -0.004(3) 0.005(3) 0.004(3)
C6 0.013(4) 0.032(4) 0.033(4) 0.001(3) 0.005(3) 0.013(3)
C7 0.019(4) 0.049(5) 0.051(5) 0.013(4) 0.003(4) 0.020(4)
C8 0.019(4) 0.041(5) 0.055(6) 0.009(4) 0.010(4) 0.013(4)
C9 0.008(4) 0.014(4) 0.054(5) -0.009(3) -0.006(3) 0.002(3)
C10 0.016(4) 0.020(4) 0.034(4) -0.004(3) 0.001(3) 0.006(3)
C1P 0.019(4) 0.033(5) 0.042(5) 0.007(4) 0.017(3) 0.010(4)
C2P 0.022(4) 0.037(5) 0.051(6) -0.013(4) 0.013(4) 0.003(4)
C3P 0.031(5) 0.044(5) 0.042(5) 0.002(4) 0.009(4) 0.020(4)
N4P 0.017(3) 0.035(4) 0.035(4) 0.006(3) 0.004(3) 0.012(3)
C5P 0.022(4) 0.027(4) 0.047(5) -0.005(4) 0.005(4) 0.002(3)
C6P 0.035(5) 0.037(5) 0.034(5) -0.004(4) 0.006(4) 0.019(4)
C7P 0.012(4) 0.030(4) 0.041(5) -0.003(4) -0.005(3) 0.005(3)
C8P 0.018(4) 0.046(5) 0.044(5) -0.002(4) -0.001(4) 0.013(4)
C9P 0.039(5) 0.047(5) 0.042(5) 0.011(4) 0.004(4) 0.012(4)
N10P 0.049(5) 0.059(5) 0.069(6) 0.022(4) -0.006(4) 0.025(4)
C11P 0.052(6) 0.059(6) 0.106(9) 0.016(6) 0.004(6) 0.042(5)
C12P 0.046(5) 0.036(5) 0.054(6) 0.015(4) 0.000(4) 0.028(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N22 2.056(5) 13_656 ?
Zn1 N22 2.056(5) . ?
Zn1 N21 2.068(5) 13_656 ?
Zn1 N21 2.068(5) . ?
Zn1 N4P 2.342(5) 18_546 ?
Zn1 N4P 2.343(5) 9_654 ?
N21 C4 1.371(8) . ?
N21 C1 1.399(8) . ?
N22 C6 1.369(7) . ?
N22 C9 1.391(8) . ?
C1 C10 1.425(9) 13_656 ?
C1 C2 1.441(9) . ?
C2 C3 1.357(9) . ?
C3 C4 1.457(9) . ?
C4 C5 1.389(9) . ?
C5 C6 1.400(9) . ?
C5 C1P 1.503(9) . ?
C6 C7 1.452(8) . ?
C7 C8 1.366(9) . ?
C8 C9 1.461(9) . ?
C9 C10 1.392(9) . ?
C10 C1 1.425(9) 13_656 ?
C10 C7P 1.497(9) . ?
C1P C2P 1.382(9) . ?
C1P C6P 1.407(9) . ?
C2P C3P 1.379(9) . ?
C3P N4P 1.345(8) . ?
N4P C5P 1.336(8) . ?
N4P Zn1 2.343(5) 5_545 ?
C5P C6P 1.387(9) . ?
C7P C8P 1.379(9) . ?
C7P C12P 1.399(9) . ?
C8P C9P 1.375(10) . ?
C9P N10P 1.308(10) . ?
N10P C11P 1.364(11) . ?
C11P C12P 1.394(11) . ?

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
N22 Zn1 N22 179.997(1) 13_656 . ?
N22 Zn1 N21 90.7(2) 13_656 13_656 ?
N22 Zn1 N21 89.3(2) . 13_656 ?
N22 Zn1 N21 89.3(2) 13_656 . ?
N22 Zn1 N21 90.7(2) . . ?
N21 Zn1 N21 179.996(1) 13_656 . ?
N22 Zn1 N4P 87.1(2) 13_656 18_546 ?
N22 Zn1 N4P 92.9(2) . 18_546 ?
N21 Zn1 N4P 84.0(2) 13_656 18_546 ?
N21 Zn1 N4P 96.0(2) . 18_546 ?
N22 Zn1 N4P 92.9(2) 13_656 9_654 ?
N22 Zn1 N4P 87.1(2) . 9_654 ?
N21 Zn1 N4P 96.0(2) 13_656 9_654 ?
N21 Zn1 N4P 84.0(2) . 9_654 ?
N4P Zn1 N4P 180.0 18_546 9_654 ?
C4 N21 C1 106.4(5) . . ?
C4 N21 Zn1 124.7(5) . . ?
C1 N21 Zn1 127.2(4) . . ?
C6 N22 C9 107.0(5) . . ?
C6 N22 Zn1 125.2(4) . . ?
C9 N22 Zn1 127.1(4) . . ?
N21 C1 C10 124.0(6) . 13_656 ?
N21 C1 C2 110.0(6) . . ?
C10 C1 C2 125.7(7) 13_656 . ?
C3 C2 C1 106.3(6) . . ?
C2 C3 C4 108.3(6) . . ?
N21 C4 C5 125.6(6) . . ?
N21 C4 C3 108.9(6) . . ?
C5 C4 C3 125.5(6) . . ?
C4 C5 C6 127.1(6) . . ?
C4 C5 C1P 117.1(6) . . ?
C6 C5 C1P 115.7(6) . . ?
N22 C6 C5 125.5(6) . . ?
N22 C6 C7 110.1(6) . . ?
C5 C6 C7 124.3(6) . . ?
C8 C7 C6 106.9(6) . . ?
C7 C8 C9 107.2(7) . . ?
N22 C9 C10 125.7(6) . . ?
N22 C9 C8 108.8(6) . . ?
C10 C9 C8 125.5(7) . . ?
C9 C10 C1 126.1(6) . 13_656 ?
C9 C10 C7P 116.4(6) . . ?
C1 C10 C7P 117.5(6) 13_656 . ?
C2P C1P C6P 117.3(6) . . ?
C2P C1P C5 121.9(6) . . ?
C6P C1P C5 120.8(6) . . ?
C3P C2P C1P 119.9(7) . . ?
N4P C3P C2P 123.2(7) . . ?
C5P N4P C3P 117.3(6) . . ?
C5P N4P Zn1 121.9(5) . 5_545 ?
C3P N4P Zn1 119.8(5) . 5_545 ?
N4P C5P C6P 123.3(7) . . ?
C5P C6P C1P 119.0(7) . . ?
C8P C7P C12P 116.9(7) . . ?
C8P C7P C10 122.9(6) . . ?
C12P C7P C10 120.1(7) . . ?
C9P C8P C7P 120.2(7) . . ?
N10P C9P C8P 125.2(8) . . ?
C9P N10P C11P 115.2(7) . . ?
N10P C11P C12P 124.3(8) . . ?
C11P C12P C7P 118.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.599
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.107
###===end of CIF