#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211727.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211727
loop_
_publ_author_name
'Seidel, Rüdiger W.'
'Goddard, Richard'
'Föcker, Kirsten'
'Oppel, Iris M.'
_publ_section_title
;
 Supramolecular isomerism of self-complementary
 zinc-5,10,15,20-tetra(4-pyridyl)porphyrin in the presence of
 dimethylformamide
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              387
_journal_paper_doi               10.1039/b913791b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 N8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H38 N10 O2 Zn'
_chemical_formula_weight         828.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.292(2)
_cell_angle_beta                 95.972(2)
_cell_angle_gamma                98.064(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7667(16)
_cell_length_b                   17.478(2)
_cell_length_c                   20.151(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4058.1(9)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Apex II, Bruker AXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FR591 Mo rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104762
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         16646
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      3.782
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+5.1758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                14267
_reflns_number_total             16646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913791b.txt
_cod_data_source_block           6504sadabs
_cod_database_code               7211727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.88536(7) 0.78758(5) 0.23184(4) 0.0149(2) Uani 1 1 d . . .
N21 N 0.8880(5) 0.9153(4) 0.2805(3) 0.0165(12) Uani 1 1 d . . .
N22 N 0.7469(5) 0.7671(4) 0.2723(3) 0.0175(12) Uani 1 1 d . . .
N23 N 1.0470(5) 0.8151(4) 0.2262(3) 0.0176(12) Uani 1 1 d . A .
N24 N 0.9021(5) 0.6658(4) 0.2156(3) 0.0165(12) Uani 1 1 d . . .
C1 C 0.9690(6) 0.9792(4) 0.2858(4) 0.0173(14) Uani 1 1 d . . .
C2 C 0.9340(6) 1.0590(4) 0.3149(4) 0.0198(15) Uani 1 1 d . . .
H2 H 0.9752 1.1130 0.3249 0.024 Uiso 1 1 calc R . .
C3 C 0.8317(6) 1.0423(4) 0.3250(4) 0.0191(15) Uani 1 1 d . . .
H3 H 0.7870 1.0821 0.3430 0.023 Uiso 1 1 calc R . .
C4 C 0.8032(6) 0.9519(4) 0.3033(4) 0.0166(14) Uani 1 1 d . . .
C5 C 0.7042(6) 0.9091(4) 0.3083(4) 0.0172(14) Uani 1 1 d . . .
C6 C 0.6804(6) 0.8235(4) 0.2959(4) 0.0183(15) Uani 1 1 d . . .
C7 C 0.5825(6) 0.7822(5) 0.3082(4) 0.0238(16) Uani 1 1 d . . .
H7 H 0.5229 0.8070 0.3236 0.029 Uiso 1 1 calc R . .
C8 C 0.5921(6) 0.7015(5) 0.2936(4) 0.0236(16) Uani 1 1 d . . .
H8 H 0.5411 0.6592 0.2979 0.028 Uiso 1 1 calc R . .
C9 C 0.6944(6) 0.6918(4) 0.2703(4) 0.0190(15) Uani 1 1 d . . .
C10 C 0.7330(6) 0.6163(4) 0.2484(4) 0.0179(14) Uani 1 1 d . . .
C11 C 0.8299(6) 0.6043(4) 0.2223(4) 0.0173(14) Uani 1 1 d . . .
C12 C 0.8663(6) 0.5254(5) 0.1959(4) 0.0219(16) Uani 1 1 d . . .
H12 H 0.8312 0.4732 0.1950 0.026 Uiso 1 1 calc R . .
C13 C 0.9602(6) 0.5396(5) 0.1728(4) 0.0208(15) Uani 1 1 d . . .
H13 H 1.0030 0.4992 0.1520 0.025 Uiso 1 1 calc R . .
C14 C 0.9828(6) 0.6280(4) 0.1858(4) 0.0167(14) Uani 1 1 d . A .
C15 C 1.0771(6) 0.6692(4) 0.1735(4) 0.0168(14) Uani 1 1 d D . .
C16 C 1.1071(6) 0.7567(5) 0.1945(4) 0.0176(14) Uani 1 1 d . A .
C17 C 1.2081(6) 0.7990(5) 0.1862(4) 0.0219(16) Uani 1 1 d . . .
H17 H 1.2644 0.7730 0.1659 0.026 Uiso 1 1 calc R A .
C18 C 1.2066(6) 0.8823(5) 0.2127(4) 0.0217(16) Uani 1 1 d . A .
H18 H 1.2621 0.9260 0.2149 0.026 Uiso 1 1 calc R . .
C19 C 1.1049(6) 0.8924(5) 0.2370(4) 0.0188(15) Uani 1 1 d . . .
C20 C 1.0689(6) 0.9688(4) 0.2649(4) 0.0176(14) Uani 1 1 d . A .
N51 N 0.4692(5) 1.0658(4) 0.3701(4) 0.0255(14) Uani 1 1 d . . .
C52 C 0.5025(6) 1.0465(5) 0.3059(5) 0.0254(17) Uani 1 1 d . . .
H52 H 0.4740 1.0697 0.2739 0.031 Uiso 1 1 calc R . .
C53 C 0.5760(6) 0.9948(5) 0.2833(4) 0.0241(16) Uani 1 1 d . . .
H53 H 0.5962 0.9827 0.2369 0.029 Uiso 1 1 calc R . .
C54 C 0.6197(6) 0.9607(4) 0.3296(4) 0.0177(14) Uani 1 1 d . . .
C55 C 0.5839(6) 0.9787(5) 0.3959(4) 0.0209(15) Uani 1 1 d . . .
H55 H 0.6097 0.9555 0.4286 0.025 Uiso 1 1 calc R . .
C56 C 0.5095(6) 1.0311(5) 0.4132(4) 0.0237(16) Uani 1 1 d . . .
H56 H 0.4859 1.0430 0.4586 0.028 Uiso 1 1 calc R . .
N101 N 0.5179(5) 0.4146(4) 0.2663(3) 0.0173(12) Uani 1 1 d . . .
C102 C 0.4987(6) 0.4391(5) 0.2115(4) 0.0208(15) Uani 1 1 d . . .
H102 H 0.4345 0.4120 0.1770 0.025 Uiso 1 1 calc R . .
C103 C 0.5676(6) 0.5019(5) 0.2024(4) 0.0217(16) Uani 1 1 d . . .
H103 H 0.5504 0.5170 0.1626 0.026 Uiso 1 1 calc R . .
C104 C 0.6625(6) 0.5427(4) 0.2525(4) 0.0181(15) Uani 1 1 d . . .
C105 C 0.6847(6) 0.5153(4) 0.3080(4) 0.0196(15) Uani 1 1 d . . .
H105 H 0.7496 0.5396 0.3423 0.024 Uiso 1 1 calc R . .
C106 C 0.6104(6) 0.4519(4) 0.3128(4) 0.0191(15) Uani 1 1 d . . .
H106 H 0.6264 0.4342 0.3512 0.023 Uiso 1 1 calc R . .
N151 N 1.2847(12) 0.5161(8) 0.0528(9) 0.033(4) Uani 0.59(2) 1 d PDU A 1
C152 C 1.1898(15) 0.5232(10) 0.0207(11) 0.036(4) Uani 0.59(2) 1 d PDU A 1
H152 H 1.1685 0.4932 -0.0304 0.043 Uiso 0.59(2) 1 calc PR A 1
C153 C 1.1236(17) 0.5717(12) 0.0590(10) 0.026(4) Uani 0.59(2) 1 d PDU A 1
H153 H 1.0578 0.5758 0.0350 0.032 Uiso 0.59(2) 1 calc PR A 1
C154 C 1.1546(19) 0.6142(17) 0.1324(12) 0.020(6) Uani 0.59(2) 1 d PDU A 1
C155 C 1.2505(12) 0.6109(9) 0.1681(9) 0.022(3) Uani 0.59(2) 1 d PDU A 1
H155 H 1.2726 0.6411 0.2192 0.026 Uiso 0.59(2) 1 calc PR A 1
C156 C 1.3134(12) 0.5608(10) 0.1250(10) 0.032(4) Uani 0.59(2) 1 d PDU A 1
H156 H 1.3808 0.5580 0.1479 0.038 Uiso 0.59(2) 1 calc PR A 1
N11' N 1.3041(14) 0.5147(12) 0.0911(11) 0.025(5) Uani 0.41(2) 1 d PDU A 2
C12' C 1.227(2) 0.5230(14) 0.0442(14) 0.027(5) Uani 0.41(2) 1 d PDU A 2
H12' H 1.2243 0.4942 -0.0067 0.032 Uiso 0.41(2) 1 calc PR A 2
C13' C 1.152(2) 0.5723(19) 0.0685(16) 0.031(7) Uani 0.41(2) 1 d PDU A 2
H13' H 1.0992 0.5758 0.0333 0.037 Uiso 0.41(2) 1 calc PR A 2
C14' C 1.149(3) 0.618(2) 0.1426(16) 0.015(8) Uani 0.41(2) 1 d PDU A 2
C15' C 1.221(2) 0.6051(16) 0.1889(15) 0.037(6) Uani 0.41(2) 1 d PDU A 2
H15' H 1.2202 0.6296 0.2397 0.045 Uiso 0.41(2) 1 calc PR A 2
C16' C 1.3015(18) 0.5540(14) 0.1618(14) 0.035(6) Uani 0.41(2) 1 d PDU A 2
H16' H 1.3538 0.5487 0.1960 0.042 Uiso 0.41(2) 1 calc PR A 2
N201 N 1.2769(5) 1.1873(4) 0.2704(3) 0.0179(12) Uani 1 1 d . . .
C202 C 1.2995(6) 1.1531(4) 0.3179(4) 0.0192(15) Uani 1 1 d . . .
H202 H 1.3634 1.1782 0.3529 0.023 Uiso 1 1 calc R . .
C203 C 1.2350(6) 1.0829(4) 0.3190(4) 0.0193(15) Uani 1 1 d . A .
H203 H 1.2550 1.0605 0.3536 0.023 Uiso 1 1 calc R . .
C204 C 1.1412(6) 1.0460(4) 0.2688(4) 0.0180(14) Uani 1 1 d . . .
C205 C 1.1147(6) 1.0826(5) 0.2205(5) 0.0273(18) Uani 1 1 d . A .
H205 H 1.0496 1.0602 0.1864 0.033 Uiso 1 1 calc R . .
C206 C 1.1846(6) 1.1522(5) 0.2230(5) 0.0254(17) Uani 1 1 d . . .
H206 H 1.1662 1.1763 0.1893 0.030 Uiso 1 1 calc R A .
Zn2 Zn 0.39170(6) 0.29997(5) 0.27114(4) 0.0149(2) Uani 1 1 d . . .
N31 N 0.4226(5) 0.2337(4) 0.1681(3) 0.0163(12) Uani 1 1 d . . .
N32 N 0.2621(5) 0.3337(4) 0.2259(3) 0.0154(12) Uani 1 1 d . . .
N33 N 0.5252(5) 0.2716(3) 0.3164(3) 0.0152(12) Uani 1 1 d . . .
N34 N 0.3604(5) 0.3663(4) 0.3743(3) 0.0152(12) Uani 1 1 d . . .
C21 C 0.5090(6) 0.1961(4) 0.1522(4) 0.0197(15) Uani 1 1 d . B .
C22 C 0.5058(7) 0.1618(5) 0.0744(4) 0.0264(17) Uani 1 1 d . . .
H22 H 0.5555 0.1314 0.0489 0.032 Uiso 1 1 calc R . .
C23 C 0.4188(7) 0.1810(5) 0.0447(4) 0.0242(16) Uani 1 1 d . . .
H23 H 0.3959 0.1669 -0.0056 0.029 Uiso 1 1 calc R . .
C24 C 0.3671(6) 0.2269(4) 0.1037(4) 0.0181(14) Uani 1 1 d . . .
C25 C 0.2772(6) 0.2636(4) 0.0966(4) 0.0170(14) Uani 1 1 d . . .
C26 C 0.2286(6) 0.3126(4) 0.1534(4) 0.0165(14) Uani 1 1 d . . .
C27 C 0.1322(6) 0.3444(5) 0.1439(4) 0.0221(16) Uani 1 1 d . . .
H27 H 0.0936 0.3397 0.0991 0.027 Uiso 1 1 calc R . .
C28 C 0.1072(6) 0.3825(5) 0.2112(4) 0.0219(16) Uani 1 1 d . . .
H28 H 0.0476 0.4091 0.2223 0.026 Uiso 1 1 calc R . .
C29 C 0.1883(6) 0.3748(4) 0.2625(4) 0.0171(14) Uani 1 1 d . . .
C30 C 0.1897(6) 0.4033(4) 0.3380(4) 0.0166(14) Uani 1 1 d . . .
C31 C 0.2681(6) 0.3968(4) 0.3891(4) 0.0160(14) Uani 1 1 d . . .
C32 C 0.2614(6) 0.4186(4) 0.4651(4) 0.0181(14) Uani 1 1 d . . .
H32 H 0.2060 0.4415 0.4894 0.022 Uiso 1 1 calc R . .
C33 C 0.3494(6) 0.4003(4) 0.4949(4) 0.0178(14) Uani 1 1 d . . .
H33 H 0.3673 0.4078 0.5442 0.021 Uiso 1 1 calc R . .
C34 C 0.4110(6) 0.3669(4) 0.4377(4) 0.0156(14) Uani 1 1 d . . .
C35 C 0.5056(6) 0.3355(4) 0.4455(4) 0.0157(14) Uani 1 1 d . . .
C36 C 0.5609(6) 0.2948(4) 0.3890(4) 0.0154(14) Uani 1 1 d . . .
C37 C 0.6640(6) 0.2715(4) 0.3990(4) 0.0185(14) Uani 1 1 d . . .
H37 H 0.7065 0.2813 0.4441 0.022 Uiso 1 1 calc R . .
C38 C 0.6880(6) 0.2334(5) 0.3321(4) 0.0199(15) Uani 1 1 d . . .
H38 H 0.7507 0.2109 0.3211 0.024 Uiso 1 1 calc R . .
C39 C 0.6006(6) 0.2331(4) 0.2801(4) 0.0174(14) Uani 1 1 d . B .
C40 C 0.5920(6) 0.1965(5) 0.2042(4) 0.0198(15) Uani 1 1 d D . .
N251 N 0.1674(5) 0.2298(4) -0.1228(3) 0.0186(13) Uani 1 1 d . . .
C252 C 0.2250(7) 0.3024(5) -0.0740(5) 0.0284(18) Uani 1 1 d . . .
H252 H 0.2436 0.3473 -0.0889 0.034 Uiso 1 1 calc R . .
C253 C 0.2591(7) 0.3157(5) -0.0026(5) 0.0309(19) Uani 1 1 d . . .
H253 H 0.3002 0.3688 0.0304 0.037 Uiso 1 1 calc R . .
C254 C 0.2336(6) 0.2518(4) 0.0209(4) 0.0181(15) Uani 1 1 d . . .
C255 C 0.1715(8) 0.1766(5) -0.0295(4) 0.033(2) Uani 1 1 d . . .
H255 H 0.1504 0.1312 -0.0157 0.039 Uiso 1 1 calc R . .
C256 C 0.1406(8) 0.1683(5) -0.1000(5) 0.034(2) Uani 1 1 d . . .
H256 H 0.0981 0.1162 -0.1340 0.040 Uiso 1 1 calc R . .
N301 N -0.0755(5) 0.5161(5) 0.4207(4) 0.0278(15) Uani 1 1 d . . .
C302 C -0.0876(7) 0.4337(6) 0.3796(5) 0.0317(19) Uani 1 1 d . . .
H302 H -0.1571 0.3997 0.3687 0.038 Uiso 1 1 calc R . .
C303 C -0.0052(6) 0.3949(5) 0.3520(5) 0.0270(17) Uani 1 1 d . . .
H303 H -0.0190 0.3361 0.3230 0.032 Uiso 1 1 calc R . .
C304 C 0.0977(6) 0.4424(5) 0.3667(4) 0.0184(14) Uani 1 1 d . . .
C305 C 0.1117(6) 0.5281(5) 0.4104(4) 0.0214(15) Uani 1 1 d . . .
H305 H 0.1806 0.5634 0.4229 0.026 Uiso 1 1 calc R . .
C306 C 0.0240(7) 0.5612(5) 0.4356(4) 0.0256(17) Uani 1 1 d . . .
H306 H 0.0354 0.6198 0.4654 0.031 Uiso 1 1 calc R . .
N351 N 0.6401(5) 0.3465(5) 0.6546(4) 0.0309(16) Uani 1 1 d . . .
C352 C 0.6075(6) 0.2735(5) 0.5960(4) 0.0261(17) Uani 1 1 d . . .
H352 H 0.6161 0.2229 0.6013 0.031 Uiso 1 1 calc R . .
C353 C 0.5623(6) 0.2672(5) 0.5286(4) 0.0209(15) Uani 1 1 d . . .
H353 H 0.5404 0.2137 0.4891 0.025 Uiso 1 1 calc R . .
C354 C 0.5489(5) 0.3407(4) 0.5188(4) 0.0168(14) Uani 1 1 d . . .
C355 C 0.5796(6) 0.4167(5) 0.5800(4) 0.0225(16) Uani 1 1 d . . .
H355 H 0.5700 0.4682 0.5768 0.027 Uiso 1 1 calc R . .
C356 C 0.6242(6) 0.4158(6) 0.6451(5) 0.0295(19) Uani 1 1 d . . .
H356 H 0.6449 0.4682 0.6860 0.035 Uiso 1 1 calc R . .
N401 N 0.869(3) 0.096(2) 0.1370(19) 0.032(7) Uani 0.39(6) 1 d PDU B 1
C402 C 0.780(3) 0.0466(19) 0.1194(15) 0.022(7) Uani 0.39(6) 1 d PDU B 1
H402 H 0.7746 -0.0118 0.0915 0.026 Uiso 0.39(6) 1 calc PR B 1
C403 C 0.685(3) 0.078(2) 0.141(3) 0.024(8) Uani 0.39(6) 1 d PDU B 1
H403 H 0.6165 0.0413 0.1275 0.028 Uiso 0.39(6) 1 calc PR B 1
C404 C 0.699(3) 0.163(3) 0.183(3) 0.020(9) Uani 0.39(6) 1 d PDU B 1
C405 C 0.795(3) 0.215(2) 0.197(3) 0.022(8) Uani 0.39(6) 1 d PDU B 1
H405 H 0.8043 0.2743 0.2219 0.026 Uiso 0.39(6) 1 calc PR B 1
C406 C 0.880(2) 0.178(3) 0.1745(19) 0.027(7) Uani 0.39(6) 1 d PDU B 1
H406 H 0.9489 0.2121 0.1863 0.033 Uiso 0.39(6) 1 calc PR B 1
N41' N 0.843(3) 0.057(3) 0.1286(13) 0.055(8) Uani 0.61(6) 1 d PDU B 2
C42' C 0.733(3) 0.016(2) 0.1162(10) 0.044(7) Uani 0.61(6) 1 d PDU B 2
H42' H 0.7154 -0.0433 0.0922 0.053 Uiso 0.61(6) 1 calc PR B 2
C43' C 0.651(3) 0.0591(17) 0.1372(16) 0.029(6) Uani 0.61(6) 1 d PDU B 2
H43' H 0.5793 0.0289 0.1279 0.035 Uiso 0.61(6) 1 calc PR B 2
C44' C 0.674(2) 0.1463(18) 0.172(2) 0.016(6) Uani 0.61(6) 1 d PDU B 2
C45' C 0.781(2) 0.186(2) 0.1833(17) 0.027(5) Uani 0.61(6) 1 d PDU B 2
H45' H 0.8001 0.2455 0.2070 0.032 Uiso 0.61(6) 1 calc PR B 2
C46' C 0.859(2) 0.139(3) 0.1606(16) 0.041(7) Uani 0.61(6) 1 d PDU B 2
H46' H 0.9300 0.1697 0.1688 0.049 Uiso 0.61(6) 1 calc PR B 2
O41 O 0.1448(5) 0.7791(4) 0.5177(3) 0.0314(13) Uani 1 1 d . . .
N41 N 0.1682(6) 0.8223(4) 0.4260(4) 0.0263(15) Uani 1 1 d . . .
C41 C 0.1763(7) 0.8328(5) 0.4954(4) 0.0271(17) Uani 1 1 d . . .
H41 H 0.2097 0.8871 0.5310 0.033 Uiso 1 1 calc R . .
C42 C 0.2040(9) 0.8914(6) 0.4052(5) 0.042(2) Uani 1 1 d . . .
H42A H 0.1418 0.9049 0.3822 0.063 Uiso 1 1 calc R . .
H42B H 0.2537 0.8748 0.3708 0.063 Uiso 1 1 calc R . .
H42C H 0.2405 0.9410 0.4486 0.063 Uiso 1 1 calc R . .
C43 C 0.1185(7) 0.7413(6) 0.3681(5) 0.0317(19) Uani 1 1 d . . .
H43A H 0.0981 0.7004 0.3891 0.048 Uiso 1 1 calc R . .
H43B H 0.1696 0.7214 0.3353 0.048 Uiso 1 1 calc R . .
H43C H 0.0544 0.7473 0.3407 0.048 Uiso 1 1 calc R . .
O61 O 0.3057(5) 0.1025(4) 0.5012(3) 0.0370(15) Uani 1 1 d . . .
N61 N 0.1723(6) 0.1766(4) 0.5310(4) 0.0295(15) Uani 1 1 d . . .
C61 C 0.2700(7) 0.1673(6) 0.5156(5) 0.0303(18) Uani 1 1 d . . .
H61 H 0.3158 0.2152 0.5157 0.036 Uiso 1 1 calc R . .
C62 C 0.1362(8) 0.2561(6) 0.5480(6) 0.040(2) Uani 1 1 d . . .
H62A H 0.1906 0.2966 0.5410 0.060 Uiso 1 1 calc R . .
H62B H 0.1250 0.2784 0.5987 0.060 Uiso 1 1 calc R . .
H62C H 0.0686 0.2470 0.5157 0.060 Uiso 1 1 calc R . .
C63 C 0.0982(8) 0.1073(6) 0.5339(6) 0.044(2) Uani 1 1 d . . .
H63A H 0.1357 0.0611 0.5306 0.066 Uiso 1 1 calc R . .
H63B H 0.0383 0.0875 0.4930 0.066 Uiso 1 1 calc R . .
H63C H 0.0707 0.1266 0.5799 0.066 Uiso 1 1 calc R . .
O71 O 0.5680(11) 0.5710(14) 0.0747(9) 0.097(8) Uani 0.609(12) 1 d PDU C 1
N71 N 0.4754(16) 0.6553(14) 0.0420(10) 0.072(6) Uani 0.609(12) 1 d PDU C 1
C71 C 0.5062(16) 0.5817(17) 0.0304(13) 0.067(7) Uani 0.609(12) 1 d PDU C 1
H71 H 0.4782 0.5356 -0.0148 0.081 Uiso 0.609(12) 1 calc PR C 1
C72 C 0.507(3) 0.730(3) 0.1121(17) 0.107(16) Uani 0.609(12) 1 d PDU C 1
H72A H 0.5646 0.7204 0.1427 0.160 Uiso 0.609(12) 1 calc PR C 1
H72B H 0.4450 0.7380 0.1370 0.160 Uiso 0.609(12) 1 calc PR C 1
H72C H 0.5326 0.7797 0.1031 0.160 Uiso 0.609(12) 1 calc PR C 1
C73 C 0.395(3) 0.6613(19) -0.0105(16) 0.071(9) Uani 0.609(12) 1 d PDU C 1
H73A H 0.3796 0.6091 -0.0547 0.107 Uiso 0.609(12) 1 calc PR C 1
H73B H 0.4213 0.7090 -0.0226 0.107 Uiso 0.609(12) 1 calc PR C 1
H73C H 0.3291 0.6700 0.0100 0.107 Uiso 0.609(12) 1 calc PR C 1
O71' O 0.454(2) 0.8722(16) 0.1037(12) 0.073(7) Uani 0.391(12) 1 d PDU C 2
N71' N 0.465(2) 0.7329(18) 0.0764(17) 0.055(8) Uani 0.391(12) 1 d PDU C 2
C71' C 0.494(3) 0.816(2) 0.1171(16) 0.059(8) Uani 0.391(12) 1 d PDU C 2
H71' H 0.5481 0.8340 0.1590 0.070 Uiso 0.391(12) 1 calc PR C 2
C72' C 0.379(4) 0.699(3) 0.013(2) 0.065(12) Uani 0.391(12) 1 d PDU C 2
H72D H 0.3506 0.7459 0.0069 0.098 Uiso 0.391(12) 1 calc PR C 2
H72E H 0.3212 0.6616 0.0205 0.098 Uiso 0.391(12) 1 calc PR C 2
H72F H 0.4071 0.6678 -0.0305 0.098 Uiso 0.391(12) 1 calc PR C 2
C73' C 0.514(4) 0.673(4) 0.097(4) 0.085(18) Uani 0.391(12) 1 d PDU C 2
H73D H 0.5603 0.7034 0.1450 0.127 Uiso 0.391(12) 1 calc PR C 2
H73E H 0.5566 0.6453 0.0611 0.127 Uiso 0.391(12) 1 calc PR C 2
H73F H 0.4574 0.6310 0.1003 0.127 Uiso 0.391(12) 1 calc PR C 2
O81 O 0.4240(16) 0.9491(14) 0.1013(10) 0.091(6) Uani 0.609(12) 1 d PDU C 1
N81 N 0.251(2) 0.9362(13) 0.0587(11) 0.063(6) Uani 0.609(12) 1 d PDU C 1
C81 C 0.343(2) 0.9827(17) 0.0946(13) 0.071(7) Uani 0.609(12) 1 d PDU C 1
H81 H 0.3505 1.0422 0.1160 0.085 Uiso 0.609(12) 1 calc PR C 1
C82 C 0.228(3) 0.8464(15) 0.0228(16) 0.090(11) Uani 0.609(12) 1 d PDU C 1
H82A H 0.2894 0.8239 0.0359 0.135 Uiso 0.609(12) 1 calc PR C 1
H82B H 0.2142 0.8298 -0.0300 0.135 Uiso 0.609(12) 1 calc PR C 1
H82C H 0.1644 0.8238 0.0380 0.135 Uiso 0.609(12) 1 calc PR C 1
C83 C 0.158(3) 0.975(3) 0.0537(19) 0.104(16) Uani 0.609(12) 1 d PDU C 1
H83A H 0.1800 1.0365 0.0761 0.156 Uiso 0.609(12) 1 calc PR C 1
H83B H 0.1042 0.9572 0.0791 0.156 Uiso 0.609(12) 1 calc PR C 1
H83C H 0.1263 0.9571 0.0024 0.156 Uiso 0.609(12) 1 calc PR C 1
O81' O 0.0902(18) 1.0491(11) 0.0410(10) 0.051(6) Uani 0.391(12) 1 d PDU C 2
N81' N 0.171(4) 0.938(2) 0.037(2) 0.063(11) Uani 0.391(12) 1 d PDU C 2
C81' C 0.088(3) 0.9727(16) 0.0242(16) 0.046(7) Uani 0.391(12) 1 d PDU C 2
H81' H 0.0218 0.9354 0.0001 0.055 Uiso 0.391(12) 1 calc PR C 2
C82' C 0.277(3) 0.990(3) 0.069(2) 0.060(9) Uani 0.391(12) 1 d PDU C 2
H82D H 0.2716 1.0497 0.0872 0.091 Uiso 0.391(12) 1 calc PR C 2
H82E H 0.3239 0.9787 0.0320 0.091 Uiso 0.391(12) 1 calc PR C 2
H82F H 0.3080 0.9774 0.1094 0.091 Uiso 0.391(12) 1 calc PR C 2
C83' C 0.153(4) 0.848(2) 0.012(3) 0.076(14) Uani 0.391(12) 1 d PDU C 2
H83D H 0.0759 0.8246 -0.0042 0.114 Uiso 0.391(12) 1 calc PR C 2
H83E H 0.1799 0.8325 0.0515 0.114 Uiso 0.391(12) 1 calc PR C 2
H83F H 0.1910 0.8248 -0.0291 0.114 Uiso 0.391(12) 1 calc PR C 2
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'
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
N21 Zn1 N22 88.5(2) . .
N21 Zn1 N24 162.3(2) . .
N22 Zn1 N24 88.2(2) . .
N21 Zn1 N23 88.8(2) . .
N22 Zn1 N23 160.8(2) . .
N24 Zn1 N23 88.7(2) . .
N21 Zn1 N251 97.8(2) . 2_665
N22 Zn1 N251 105.2(2) . 2_665
N24 Zn1 N251 99.9(2) . 2_665
N23 Zn1 N251 94.0(2) . 2_665
C4 N21 C1 106.6(6) . .
C4 N21 Zn1 126.1(5) . .
C1 N21 Zn1 126.6(5) . .
C6 N22 C9 106.2(6) . .
C6 N22 Zn1 125.8(5) . .
C9 N22 Zn1 127.2(5) . .
C16 N23 C19 106.9(6) . .
C16 N23 Zn1 125.1(5) . .
C19 N23 Zn1 126.3(5) . .
C14 N24 C11 106.6(6) . .
C14 N24 Zn1 125.0(5) . .
C11 N24 Zn1 127.8(5) . .
N21 C1 C20 125.4(6) . .
N21 C1 C2 109.5(6) . .
C20 C1 C2 125.1(6) . .
C3 C2 C1 107.2(6) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 106.8(6) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
N21 C4 C5 125.4(6) . .
N21 C4 C3 109.9(6) . .
C5 C4 C3 124.6(6) . .
C6 C5 C4 125.2(7) . .
C6 C5 C54 118.5(6) . .
C4 C5 C54 116.3(6) . .
N22 C6 C5 125.4(6) . .
N22 C6 C7 110.0(6) . .
C5 C6 C7 124.7(7) . .
C8 C7 C6 106.9(7) . .
C8 C7 H7 126.6 . .
C6 C7 H7 126.6 . .
C7 C8 C9 107.0(6) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N22 C9 C10 125.6(7) . .
N22 C9 C8 109.9(6) . .
C10 C9 C8 124.6(6) . .
C9 C10 C11 125.6(6) . .
C9 C10 C104 116.0(6) . .
C11 C10 C104 118.4(6) . .
N24 C11 C10 124.8(6) . .
N24 C11 C12 109.8(6) . .
C10 C11 C12 125.4(6) . .
C13 C12 C11 107.1(6) . .
C13 C12 H12 126.5 . .
C11 C12 H12 126.5 . .
C12 C13 C14 106.8(6) . .
C12 C13 H13 126.6 . .
C14 C13 H13 126.6 . .
N24 C14 C15 125.7(6) . .
N24 C14 C13 109.7(6) . .
C15 C14 C13 124.4(7) . .
C14' C15 C16 118.8(17) . .
C14' C15 C14 115.6(18) . .
C16 C15 C14 125.4(7) . .
C16 C15 C154 116.6(12) . .
C14 C15 C154 118.1(12) . .
N23 C16 C15 125.6(6) . .
N23 C16 C17 109.5(6) . .
C15 C16 C17 124.8(7) . .
C18 C17 C16 107.0(7) . .
C18 C17 H17 126.5 . .
C16 C17 H17 126.5 . .
C17 C18 C19 107.1(6) . .
C17 C18 H18 126.4 . .
C19 C18 H18 126.4 . .
N23 C19 C20 125.0(7) . .
N23 C19 C18 109.4(6) . .
C20 C19 C18 125.5(7) . .
C1 C20 C19 126.3(7) . .
C1 C20 C204 116.4(6) . .
C19 C20 C204 117.2(6) . .
C56 N51 C52 116.5(7) . .
N51 C52 C53 124.0(7) . .
N51 C52 H52 118.0 . .
C53 C52 H52 118.0 . .
C52 C53 C54 119.1(7) . .
C52 C53 H53 120.4 . .
C54 C53 H53 120.4 . .
C53 C54 C55 117.5(7) . .
C53 C54 C5 120.0(7) . .
C55 C54 C5 122.4(7) . .
C56 C55 C54 118.8(7) . .
C56 C55 H55 120.6 . .
C54 C55 H55 120.6 . .
N51 C56 C55 124.1(7) . .
N51 C56 H56 117.9 . .
C55 C56 H56 117.9 . .
C106 N101 C102 117.0(6) . .
C106 N101 Zn2 123.8(5) . .
C102 N101 Zn2 119.0(5) . .
N101 C102 C103 123.5(7) . .
N101 C102 H102 118.2 . .
C103 C102 H102 118.2 . .
C102 C103 C104 119.3(7) . .
C102 C103 H103 120.4 . .
C104 C103 H103 120.4 . .
C105 C104 C103 117.3(7) . .
C105 C104 C10 122.1(7) . .
C103 C104 C10 120.5(7) . .
C106 C105 C104 119.1(7) . .
C106 C105 H105 120.4 . .
C104 C105 H105 120.4 . .
N101 C106 C105 123.6(7) . .
N101 C106 H106 118.2 . .
C105 C106 H106 118.2 . .
C156 N151 C152 117.0(14) . .
N151 C152 C153 122.7(17) . .
N151 C152 H152 118.6 . .
C153 C152 H152 118.6 . .
C154 C153 C152 118(2) . .
C154 C153 H153 120.9 . .
C152 C153 H153 120.9 . .
C153 C154 C155 122.1(19) . .
C153 C154 C15 116.3(17) . .
C155 C154 C15 121.6(16) . .
C154 C155 C156 115.9(15) . .
C154 C155 H155 122.1 . .
C156 C155 H155 122.1 . .
N151 C156 C155 124.1(14) . .
N151 C156 H156 118.0 . .
C155 C156 H156 118.0 . .
C16' N11' C12' 116.5(18) . .
N11' C12' C13' 122(2) . .
N11' C12' H12' 119.1 . .
C13' C12' H12' 119.1 . .
C12' C13' C14' 124(3) . .
C12' C13' H13' 118.2 . .
C14' C13' H13' 118.2 . .
C15' C14' C15 117(2) . .
C15' C14' C13' 115(3) . .
C15 C14' C13' 129(2) . .
C14' C15' C16' 121(3) . .
C14' C15' H15' 119.7 . .
C16' C15' H15' 119.7 . .
N11' C16' C15' 123(2) . .
N11' C16' H16' 118.6 . .
C15' C16' H16' 118.6 . .
C202 N201 C206 117.0(6) . .
C202 N201 Zn2 120.7(5) . 1_665
C206 N201 Zn2 122.3(5) . 1_665
N201 C202 C203 123.7(7) . .
N201 C202 H202 118.1 . .
C203 C202 H202 118.1 . .
C204 C203 C202 118.9(7) . .
C204 C203 H203 120.6 . .
C202 C203 H203 120.6 . .
C203 C204 C205 118.1(7) . .
C203 C204 C20 122.2(6) . .
C205 C204 C20 119.7(7) . .
C206 C205 C204 119.0(7) . .
C206 C205 H205 120.5 . .
C204 C205 H205 120.5 . .
N201 C206 C205 123.3(7) . .
N201 C206 H206 118.4 . .
C205 C206 H206 118.4 . .
N33 Zn2 N31 90.1(2) . .
N33 Zn2 N32 177.3(2) . .
N31 Zn2 N32 90.0(2) . .
N33 Zn2 N34 90.1(2) . .
N31 Zn2 N34 179.9(2) . .
N32 Zn2 N34 89.9(2) . .
N33 Zn2 N201 94.2(2) . 1_445
N31 Zn2 N201 93.3(2) . 1_445
N32 Zn2 N201 88.5(2) . 1_445
N34 Zn2 N201 86.7(2) . 1_445
N33 Zn2 N101 84.9(2) . .
N31 Zn2 N101 83.6(2) . .
N32 Zn2 N101 92.4(2) . .
N34 Zn2 N101 96.4(2) . .
N201 Zn2 N101 176.8(2) 1_445 .
C24 N31 C21 107.0(6) . .
C24 N31 Zn2 126.5(5) . .
C21 N31 Zn2 126.2(5) . .
C26 N32 C29 107.2(6) . .
C26 N32 Zn2 126.4(5) . .
C29 N32 Zn2 126.2(5) . .
C36 N33 C39 106.8(6) . .
C36 N33 Zn2 126.5(5) . .
C39 N33 Zn2 126.3(5) . .
C34 N34 C31 106.8(6) . .
C34 N34 Zn2 125.6(5) . .
C31 N34 Zn2 125.3(5) . .
N31 C21 C40 125.0(7) . .
N31 C21 C22 109.4(7) . .
C40 C21 C22 125.5(7) . .
C23 C22 C21 107.0(7) . .
C23 C22 H22 126.5 . .
C21 C22 H22 126.5 . .
C22 C23 C24 107.2(7) . .
C22 C23 H23 126.4 . .
C24 C23 H23 126.4 . .
N31 C24 C25 125.1(6) . .
N31 C24 C23 109.4(6) . .
C25 C24 C23 125.3(7) . .
C26 C25 C24 126.7(7) . .
C26 C25 C254 117.6(6) . .
C24 C25 C254 115.6(6) . .
N32 C26 C25 125.2(7) . .
N32 C26 C27 109.5(6) . .
C25 C26 C27 125.2(7) . .
C28 C27 C26 106.9(7) . .
C28 C27 H27 126.6 . .
C26 C27 H27 126.6 . .
C27 C28 C29 107.1(7) . .
C27 C28 H28 126.4 . .
C29 C28 H28 126.4 . .
N32 C29 C30 125.5(6) . .
N32 C29 C28 109.3(6) . .
C30 C29 C28 125.2(6) . .
C31 C30 C29 126.2(6) . .
C31 C30 C304 116.7(6) . .
C29 C30 C304 117.1(6) . .
N34 C31 C30 125.6(6) . .
N34 C31 C32 109.7(6) . .
C30 C31 C32 124.7(6) . .
C33 C32 C31 106.7(6) . .
C33 C32 H32 126.7 . .
C31 C32 H32 126.7 . .
C32 C33 C34 107.4(6) . .
C32 C33 H33 126.3 . .
C34 C33 H33 126.3 . .
N34 C34 C35 125.4(6) . .
N34 C34 C33 109.5(6) . .
C35 C34 C33 125.0(7) . .
C36 C35 C34 126.0(7) . .
C36 C35 C354 115.9(6) . .
C34 C35 C354 117.9(6) . .
N33 C36 C35 125.1(6) . .
N33 C36 C37 109.7(6) . .
C35 C36 C37 125.2(7) . .
C38 C37 C36 106.8(7) . .
C38 C37 H37 126.6 . .
C36 C37 H37 126.6 . .
C37 C38 C39 107.3(6) . .
C37 C38 H38 126.4 . .
C39 C38 H38 126.4 . .
N33 C39 C40 124.9(7) . .
N33 C39 C38 109.4(6) . .
C40 C39 C38 125.6(7) . .
C39 C40 C21 127.1(7) . .
C39 C40 C44' 118.8(16) . .
C21 C40 C44' 114.0(16) . .
C39 C40 C404 110(2) . .
C21 C40 C404 123(3) . .
C252 N251 C256 117.2(7) . .
C252 N251 Zn1 121.8(5) . 2_665
C256 N251 Zn1 120.9(5) . 2_665
N251 C252 C253 123.0(7) . .
N251 C252 H252 118.5 . .
C253 C252 H252 118.5 . .
C252 C253 C254 120.1(7) . .
C252 C253 H253 119.9 . .
C254 C253 H253 119.9 . .
C253 C254 C255 117.0(7) . .
C253 C254 C25 120.3(7) . .
C255 C254 C25 122.6(7) . .
C256 C255 C254 119.4(7) . .
C256 C255 H255 120.3 . .
C254 C255 H255 120.3 . .
N251 C256 C255 123.3(8) . .
N251 C256 H256 118.4 . .
C255 C256 H256 118.4 . .
C306 N301 C302 115.9(7) . .
N301 C302 C303 124.1(8) . .
N301 C302 H302 117.9 . .
C303 C302 H302 117.9 . .
C302 C303 C304 119.7(8) . .
C302 C303 H303 120.1 . .
C304 C303 H303 120.1 . .
C303 C304 C305 116.7(7) . .
C303 C304 C30 121.8(7) . .
C305 C304 C30 121.6(7) . .
C306 C305 C304 119.4(7) . .
C306 C305 H305 120.3 . .
C304 C305 H305 120.3 . .
N301 C306 C305 124.2(7) . .
N301 C306 H306 117.9 . .
C305 C306 H306 117.9 . .
C356 N351 C352 115.9(7) . .
N351 C352 C353 124.2(8) . .
N351 C352 H352 117.9 . .
C353 C352 H352 117.9 . .
C352 C353 C354 119.3(7) . .
C352 C353 H353 120.4 . .
C354 C353 H353 120.4 . .
C355 C354 C353 116.9(7) . .
C355 C354 C35 123.1(7) . .
C353 C354 C35 120.0(6) . .
C356 C355 C354 119.0(7) . .
C356 C355 H355 120.5 . .
C354 C355 H355 120.5 . .
N351 C356 C355 124.6(8) . .
N351 C356 H356 117.7 . .
C355 C356 H356 117.7 . .
C402 N401 C406 122(3) . .
N401 C402 C403 121(3) . .
N401 C402 H402 119.7 . .
C403 C402 H402 119.7 . .
C404 C403 C402 116(3) . .
C404 C403 H403 121.8 . .
C402 C403 H403 121.8 . .
C405 C404 C403 121(3) . .
C405 C404 C40 124(3) . .
C403 C404 C40 115(3) . .
C404 C405 C406 117(3) . .
C404 C405 H405 121.5 . .
C406 C405 H405 121.5 . .
N401 C406 C405 123(3) . .
N401 C406 H406 118.5 . .
C405 C406 H406 118.5 . .
C46' N41' C42' 113.7(19) . .
C43' C42' N41' 124(2) . .
C43' C42' H42' 118.1 . .
N41' C42' H42' 118.1 . .
C42' C43' C44' 120(2) . .
C42' C43' H43' 120.2 . .
C44' C43' H43' 120.2 . .
C43' C44' C45' 116.7(19) . .
C43' C44' C40 122.8(19) . .
C45' C44' C40 120.2(19) . .
C46' C45' C44' 121(2) . .
C46' C45' H45' 119.6 . .
C44' C45' H45' 119.6 . .
N41' C46' C45' 125(2) . .
N41' C46' H46' 117.3 . .
C45' C46' H46' 116 . .
C41 N41 C42 121.9(7) . .
C41 N41 C43 120.5(7) . .
C42 N41 C43 117.5(7) . .
O41 C41 N41 126.1(8) . .
O41 C41 H41 116.9 . .
N41 C41 H41 116.9 . .
N41 C42 H42A 109.5 . .
N41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C61 N61 C63 120.7(8) . .
C61 N61 C62 122.3(8) . .
C63 N61 C62 117.0(7) . .
O61 C61 N61 125.7(9) . .
O61 C61 H61 117.2 . .
N61 C61 H61 117.2 . .
N61 C62 H62A 109.5 . .
N61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N61 C63 H63A 109.5 . .
N61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C71 N71 C73 120(2) . .
C71 N71 C72 123(3) . .
C73 N71 C72 116(3) . .
O71 C71 N71 123(3) . .
O71 C71 H71 118.3 . .
N71 C71 H71 118.3 . .
C71' N71' C73' 120(4) . .
C71' N71' C72' 121(3) . .
C73' N71' C72' 118(4) . .
O71' C71' N71' 125(3) . .
O71' C71' H71' 117.7 . .
N71' C71' H71' 117.7 . .
N71' C72' H72D 109.5 . .
N71' C72' H72E 109.5 . .
H72D C72' H72E 109.5 . .
N71' C72' H72F 109.5 . .
H72D C72' H72F 109.5 . .
H72E C72' H72F 109.5 . .
N71' C73' H73D 109.5 . .
N71' C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
N71' C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
C81 N81 C82 126(3) . .
C81 N81 C83 120(3) . .
C82 N81 C83 114(3) . .
O81 C81 N81 121(3) . .
O81 C81 H81 119.7 . .
N81 C81 H81 119.7 . .
C81' N81' C83' 118(4) . .
C81' N81' C82' 120(3) . .
C83' N81' C82' 122(4) . .
O81' C81' N81' 127(3) . .
O81' C81' H81' 116.7 . .
N81' C81' H81' 116.7 . .
N81' C82' H82D 109.5 . .
N81' C82' H82E 109.5 . .
H82D C82' H82E 109.5 . .
N81' C82' H82F 109.5 . .
H82D C82' H82F 109.5 . .
H82E C82' H82F 109.5 . .
N81' C83' H83D 109.5 . .
N81' C83' H83E 109.5 . .
H83D C83' H83E 109.5 . .
N81' C83' H83F 109.5 . .
H83D C83' H83F 109.5 . .
H83E C83' H83F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N21 2.064(6) .
Zn1 N22 2.064(6) .
Zn1 N24 2.073(6) .
Zn1 N23 2.077(6) .
Zn1 N251 2.121(6) 2_665
N21 C4 1.366(9) .
N21 C1 1.375(9) .
N22 C6 1.373(9) .
N22 C9 1.374(9) .
N23 C16 1.366(9) .
N23 C19 1.373(9) .
N24 C14 1.370(9) .
N24 C11 1.371(9) .
C1 C20 1.399(10) .
C1 C2 1.448(10) .
C2 C3 1.353(10) .
C2 H2 0.9500 .
C3 C4 1.449(10) .
C3 H3 0.9500 .
C4 C5 1.408(10) .
C5 C6 1.403(10) .
C5 C54 1.496(10) .
C6 C7 1.445(10) .
C7 C8 1.354(11) .
C7 H7 0.9500 .
C8 C9 1.444(10) .
C8 H8 0.9500 .
C9 C10 1.403(10) .
C10 C11 1.405(10) .
C10 C104 1.498(9) .
C11 C12 1.442(10) .
C12 C13 1.355(11) .
C12 H12 0.9500 .
C13 C14 1.447(10) .
C13 H13 0.9500 .
C14 C15 1.408(10) .
C15 C14' 1.40(3) .
C15 C16 1.406(10) .
C15 C154 1.56(2) .
C16 C17 1.451(10) .
C17 C18 1.351(11) .
C17 H17 0.9500 .
C18 C19 1.446(10) .
C18 H18 0.9500 .
C19 C20 1.401(10) .
C20 C204 1.495(9) .
N51 C56 1.335(10) .
N51 C52 1.338(11) .
C52 C53 1.385(11) .
C52 H52 0.9500 .
C53 C54 1.393(11) .
C53 H53 0.9500 .
C54 C55 1.394(10) .
C55 C56 1.391(11) .
C55 H55 0.9500 .
C56 H56 0.9500 .
N101 C106 1.337(10) .
N101 C102 1.338(10) .
N101 Zn2 2.429(6) .
C102 C103 1.390(10) .
C102 H102 0.9500 .
C103 C104 1.397(11) .
C103 H103 0.9500 .
C104 C105 1.393(10) .
C105 C106 1.392(10) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N151 C156 1.34(2) .
N151 C152 1.36(2) .
C152 C153 1.37(2) .
C152 H152 0.9500 .
C153 C154 1.36(3) .
C153 H153 0.9500 .
C154 C155 1.37(2) .
C155 C156 1.39(2) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N11' C16' 1.33(3) .
N11' C12' 1.35(3) .
C12' C13' 1.38(3) .
C12' H12' 0.9500 .
C13' C14' 1.41(3) .
C13' H13' 0.9500 .
C14' C15' 1.34(3) .
C15' C16' 1.47(3) .
C15' H15' 0.9500 .
C16' H16' 0.9500 .
N201 C202 1.335(9) .
N201 C206 1.339(10) .
N201 Zn2 2.278(6) 1_665
C202 C203 1.387(10) .
C202 H202 0.9500 .
C203 C204 1.381(11) .
C203 H203 0.9500 .
C204 C205 1.390(10) .
C205 C206 1.387(11) .
C205 H205 0.9500 .
C206 H206 0.9500 .
Zn2 N33 2.059(6) .
Zn2 N31 2.069(6) .
Zn2 N32 2.070(6) .
Zn2 N34 2.073(6) .
Zn2 N201 2.279(6) 1_445
N31 C24 1.366(10) .
N31 C21 1.368(9) .
N32 C26 1.367(9) .
N32 C29 1.371(9) .
N33 C36 1.366(9) .
N33 C39 1.368(9) .
N34 C34 1.365(9) .
N34 C31 1.374(9) .
C21 C40 1.408(11) .
C21 C22 1.445(11) .
C22 C23 1.350(11) .
C22 H22 0.9500 .
C23 C24 1.443(10) .
C23 H23 0.9500 .
C24 C25 1.411(10) .
C25 C26 1.409(10) .
C25 C254 1.494(10) .
C26 C27 1.443(10) .
C27 C28 1.360(11) .
C27 H27 0.9500 .
C28 C29 1.442(10) .
C28 H28 0.9500 .
C29 C30 1.408(10) .
C30 C31 1.408(10) .
C30 C304 1.499(9) .
C31 C32 1.446(10) .
C32 C33 1.353(10) .
C32 H32 0.9500 .
C33 C34 1.447(10) .
C33 H33 0.9500 .
C34 C35 1.414(10) .
C35 C36 1.412(10) .
C35 C354 1.487(10) .
C36 C37 1.448(10) .
C37 C38 1.349(11) .
C37 H37 0.9500 .
C38 C39 1.446(10) .
C38 H38 0.9500 .
C39 C40 1.402(10) .
C40 C44' 1.50(2) .
C40 C404 1.59(4) .
N251 C252 1.327(10) .
N251 C256 1.339(10) .
N251 Zn1 2.121(6) 2_665
C252 C253 1.378(12) .
C252 H252 0.9500 .
C253 C254 1.383(11) .
C253 H253 0.9500 .
C254 C255 1.383(11) .
C255 C256 1.380(12) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N301 C306 1.335(11) .
N301 C302 1.338(11) .
C302 C303 1.382(11) .
C302 H302 0.9500 .
C303 C304 1.389(11) .
C303 H303 0.9500 .
C304 C305 1.394(10) .
C305 C306 1.387(10) .
C305 H305 0.9500 .
C306 H306 0.9500 .
N351 C356 1.335(12) .
N351 C352 1.342(11) .
C352 C353 1.376(11) .
C352 H352 0.9500 .
C353 C354 1.401(10) .
C353 H353 0.9500 .
C354 C355 1.395(10) .
C355 C356 1.381(12) .
C355 H355 0.9500 .
C356 H356 0.9500 .
N401 C402 1.26(5) .
N401 C406 1.31(3) .
C402 C403 1.43(4) .
C402 H402 0.9500 .
C403 C404 1.39(4) .
C403 H403 0.9500 .
C404 C405 1.35(4) .
C405 C406 1.36(4) .
C405 H405 0.9500 .
C406 H406 0.9500 .
N41' C46' 1.31(3) .
N41' C42' 1.43(3) .
C42' C43' 1.38(3) .
C42' H42' 0.9500 .
C43' C44' 1.39(3) .
C43' H43' 0.9500 .
C44' C45' 1.40(3) .
C45' C46' 1.38(3) .
C45' H45' 0.9500 .
C46' H46' 0.9500 .
O41 C41 1.224(10) .
N41 C41 1.331(10) .
N41 C42 1.452(11) .
N41 C43 1.453(11) .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O61 C61 1.224(10) .
N61 C61 1.333(11) .
N61 C63 1.451(11) .
N61 C62 1.453(11) .
C61 H61 0.9500 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
O71 C71 1.22(2) .
N71 C71 1.34(3) .
N71 C73 1.44(3) .
N71 C72 1.48(3) .
C71 H71 0.9500 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
O71' C71' 1.27(3) .
N71' C71' 1.34(4) .
N71' C73' 1.45(4) .
N71' C72' 1.46(4) .
C71' H71' 0.9500 .
C72' H72D 0.9800 .
C72' H72E 0.9800 .
C72' H72F 0.9800 .
C73' H73D 0.9800 .
C73' H73E 0.9800 .
C73' H73F 0.9800 .
O81 C81 1.28(3) .
N81 C81 1.29(3) .
N81 C82 1.43(3) .
N81 C83 1.47(3) .
C81 H81 0.9500 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
O81' C81' 1.24(3) .
N81' C81' 1.34(4) .
N81' C83' 1.43(4) .
N81' C82' 1.46(4) .
C81' H81' 0.9500 .
C82' H82D 0.9800 .
C82' H82E 0.9800 .
C82' H82F 0.9800 .
C83' H83D 0.9800 .
C83' H83E 0.9800 .
C83' H83F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C155 H155 N351 0.95 2.59 3.453(17) 152 2_766
