#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211726.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_7211726
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, 2.33(C3H7NO)'
_chemical_formula_sum            'C47 H40.33 N10.33 O2.33 Zn'
_chemical_formula_weight         852.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.155(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   32.4370(12)
_cell_length_b                   14.9728(4)
_cell_length_c                   27.7263(10)
_cell_measurement_reflns_used    12491
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.4747
_cell_measurement_theta_min      2.4686
_cell_volume                     12286.9(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XcalbiburTM2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72023
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.7483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5320
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         14088
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                7941
_reflns_number_total             14088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913791b.txt
_cod_data_source_block           kfc115-2
_cod_original_cell_volume        12286.9(7)
_cod_original_sg_symbol_H-M      'C2 /c'
_cod_database_code               7211726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.232660(10) 0.062543(19) 0.360487(11) 0.01573(8) Uani 1 1 d . . .
N21 N 0.21700(7) -0.05540(13) 0.31776(8) 0.0167(5) Uani 1 1 d . . .
N22 N 0.28017(7) -0.00702(13) 0.42321(8) 0.0173(5) Uani 1 1 d . . .
N23 N 0.20098(7) 0.13216(13) 0.29064(8) 0.0168(5) Uani 1 1 d . . .
N24 N 0.26351(7) 0.18008(13) 0.39624(8) 0.0172(5) Uani 1 1 d . . .
C1 C 0.18401(8) -0.06533(17) 0.26774(10) 0.0183(5) Uani 1 1 d . . .
C2 C 0.17641(9) -0.15902(17) 0.25477(11) 0.0235(6) Uani 1 1 d . . .
H2 H 0.1552 -0.1836 0.2226 0.028 Uiso 1 1 calc R . .
C3 C 0.20507(9) -0.20493(17) 0.29677(10) 0.0224(6) Uani 1 1 d . . .
H3 H 0.2084 -0.2680 0.2996 0.027 Uiso 1 1 calc R . .
C4 C 0.22979(9) -0.13998(16) 0.33674(10) 0.0189(6) Uani 1 1 d . . .
C5 C 0.26062(9) -0.16025(17) 0.38846(10) 0.0180(6) Uani 1 1 d . . .
C6 C 0.28273(9) -0.09830(17) 0.42856(10) 0.0185(6) Uani 1 1 d . . .
C7 C 0.31123(9) -0.12148(18) 0.48228(10) 0.0219(6) Uani 1 1 d . . .
H7 H 0.3187 -0.1802 0.4962 0.026 Uiso 1 1 calc R . .
C8 C 0.32534(9) -0.04482(17) 0.50924(10) 0.0215(6) Uani 1 1 d . . .
H8 H 0.3440 -0.0393 0.5459 0.026 Uiso 1 1 calc R . .
C9 C 0.30676(9) 0.02760(17) 0.47216(10) 0.0172(6) Uani 1 1 d . . .
C10 C 0.31358(8) 0.11936(17) 0.48378(10) 0.0180(6) Uani 1 1 d . . .
C11 C 0.29448(9) 0.18909(17) 0.44731(10) 0.0180(6) Uani 1 1 d . . .
C12 C 0.30655(9) 0.28206(17) 0.45806(11) 0.0218(6) Uani 1 1 d . . .
H12 H 0.3276 0.3063 0.4905 0.026 Uiso 1 1 calc R . .
C13 C 0.28241(9) 0.32817(17) 0.41367(10) 0.0213(6) Uani 1 1 d . . .
H13 H 0.2833 0.3909 0.4089 0.026 Uiso 1 1 calc R . .
C14 C 0.25522(9) 0.26512(17) 0.37511(10) 0.0185(6) Uani 1 1 d . . .
C15 C 0.22456(9) 0.28551(16) 0.32320(10) 0.0180(6) Uani 1 1 d . . .
C16 C 0.19911(9) 0.22340(17) 0.28444(10) 0.0193(6) Uani 1 1 d . . .
C17 C 0.16504(9) 0.24521(17) 0.23267(10) 0.0235(6) Uani 1 1 d . . .
H17 H 0.1568 0.3034 0.2183 0.028 Uiso 1 1 calc R . .
C18 C 0.14700(9) 0.16724(17) 0.20840(11) 0.0231(6) Uani 1 1 d . . .
H18 H 0.1237 0.1605 0.1740 0.028 Uiso 1 1 calc R . .
C19 C 0.16977(9) 0.09670(17) 0.24458(10) 0.0187(6) Uani 1 1 d . . .
C20 C 0.16138(8) 0.00517(17) 0.23413(10) 0.0171(5) Uani 1 1 d . . .
N51 N 0.29587(9) -0.43511(16) 0.42865(10) 0.0376(7) Uani 1 1 d . . .
C52 C 0.26482(13) -0.3952(2) 0.43913(16) 0.0531(10) Uani 1 1 d . . .
H52 H 0.2501 -0.4293 0.4564 0.064 Uiso 1 1 calc R . .
C53 C 0.25151(12) -0.3070(2) 0.42713(16) 0.0511(10) Uani 1 1 d . . .
H53 H 0.2288 -0.2823 0.4364 0.061 Uiso 1 1 calc R . .
C54 C 0.27138(9) -0.25623(17) 0.40190(10) 0.0212(6) Uani 1 1 d . . .
C55 C 0.30297(15) -0.2972(2) 0.39000(18) 0.0692(14) Uani 1 1 d . . .
H55 H 0.3175 -0.2656 0.3716 0.083 Uiso 1 1 calc R . .
C56 C 0.31425(17) -0.3852(3) 0.4045(2) 0.0812(16) Uani 1 1 d . . .
H56 H 0.3372 -0.4112 0.3962 0.097 Uiso 1 1 calc R . .
N101 N 0.39754(8) 0.17883(16) 0.64696(9) 0.0291(6) Uani 1 1 d . . .
C102 C 0.41173(10) 0.12660(19) 0.61757(11) 0.0284(7) Uani 1 1 d . . .
H102 H 0.4409 0.1006 0.6341 0.034 Uiso 1 1 calc R . .
C103 C 0.38681(9) 0.10822(17) 0.56491(11) 0.0227(6) Uani 1 1 d . . .
H103 H 0.3992 0.0720 0.5460 0.027 Uiso 1 1 calc R . .
C104 C 0.34335(9) 0.14293(16) 0.53947(10) 0.0187(6) Uani 1 1 d . . .
C105 C 0.32835(9) 0.19860(17) 0.56945(10) 0.0225(6) Uani 1 1 d . . .
H105 H 0.2993 0.2254 0.5540 0.027 Uiso 1 1 calc R . .
C106 C 0.35627(10) 0.21422(18) 0.62188(11) 0.0270(7) Uani 1 1 d . . .
H106 H 0.3455 0.2526 0.6414 0.032 Uiso 1 1 calc R . .
N151 N 0.20285(8) 0.56488(16) 0.28058(10) 0.0327(6) Uani 1 1 d . . .
C152 C 0.21978(10) 0.50818(19) 0.25619(12) 0.0306(7) Uani 1 1 d . . .
H152 H 0.2274 0.5310 0.2289 0.037 Uiso 1 1 calc R . .
C153 C 0.22698(9) 0.41800(18) 0.26820(11) 0.0260(7) Uani 1 1 d . . .
H153 H 0.2385 0.3807 0.2488 0.031 Uiso 1 1 calc R . .
C154 C 0.21730(9) 0.38251(17) 0.30865(10) 0.0204(6) Uani 1 1 d . . .
C155 C 0.20040(9) 0.44148(18) 0.33484(11) 0.0268(6) Uani 1 1 d . . .
H155 H 0.1938 0.4211 0.3633 0.032 Uiso 1 1 calc R . .
C156 C 0.19325(10) 0.53006(18) 0.31920(12) 0.0319(7) Uani 1 1 d . . .
H156 H 0.1808 0.5685 0.3370 0.038 Uiso 1 1 calc R . .
N201 N 0.05470(7) -0.04648(14) 0.08236(8) 0.0221(5) Uani 1 1 d . . .
C202 C 0.09798(9) -0.05689(18) 0.09081(10) 0.0240(6) Uani 1 1 d . . .
H202 H 0.1047 -0.0726 0.0617 0.029 Uiso 1 1 calc R . .
C203 C 0.13341(9) -0.04605(18) 0.13950(10) 0.0246(6) Uani 1 1 d . . .
H203 H 0.1636 -0.0568 0.1438 0.030 Uiso 1 1 calc R . .
C204 C 0.12452(9) -0.01922(16) 0.18231(10) 0.0185(6) Uani 1 1 d . . .
C205 C 0.07976(9) -0.01365(19) 0.17447(10) 0.0260(6) Uani 1 1 d . . .
H205 H 0.0720 0.0000 0.2032 0.031 Uiso 1 1 calc R . .
C206 C 0.04636(10) -0.0280(2) 0.12475(11) 0.0294(7) Uani 1 1 d . . .
H206 H 0.0158 -0.0247 0.1203 0.035 Uiso 1 1 calc R . .
Zn2 Zn 0.0000 0.0000 0.5000 0.01613(10) Uani 1 2 d S . .
N31 N -0.01555(7) -0.10526(13) 0.53766(8) 0.0167(5) Uani 1 1 d . . .
N32 N 0.04755(7) -0.07805(13) 0.48866(8) 0.0173(5) Uani 1 1 d . . .
C21 C -0.04718(9) -0.10537(17) 0.55860(10) 0.0185(6) Uani 1 1 d . . .
C22 C -0.04827(9) -0.19187(18) 0.58070(11) 0.0247(6) Uani 1 1 d . . .
H22 H -0.0674 -0.2096 0.5974 0.030 Uiso 1 1 calc R . .
C23 C -0.01707(10) -0.24327(18) 0.57335(11) 0.0265(7) Uani 1 1 d . . .
H23 H -0.0100 -0.3037 0.5840 0.032 Uiso 1 1 calc R . .
C24 C 0.00356(9) -0.18906(17) 0.54628(10) 0.0204(6) Uani 1 1 d . . .
C25 C 0.03645(9) -0.21747(17) 0.52909(11) 0.0216(6) Uani 1 1 d . . .
C26 C 0.05611(9) -0.16628(17) 0.50178(11) 0.0209(6) Uani 1 1 d . . .
C27 C 0.08909(10) -0.19787(19) 0.48337(12) 0.0289(7) Uani 1 1 d . . .
H27 H 0.1008 -0.2568 0.4872 0.035 Uiso 1 1 calc R . .
C28 C 0.10025(10) -0.12963(18) 0.45999(12) 0.0277(7) Uani 1 1 d . . .
H28 H 0.1213 -0.1309 0.4443 0.033 Uiso 1 1 calc R . .
C29 C 0.07398(8) -0.05343(17) 0.46324(10) 0.0187(6) Uani 1 1 d . . .
C30 C 0.07455(9) 0.03229(17) 0.44230(10) 0.0172(6) Uani 1 1 d . . .
N251 N 0.08815(12) -0.48624(19) 0.55453(17) 0.0628(10) Uani 1 1 d . . .
C252 C 0.10482(19) -0.4231(3) 0.5900(2) 0.0951(18) Uani 1 1 d . . .
H252 H 0.1301 -0.4377 0.6217 0.114 Uiso 1 1 calc R . .
C253 C 0.08823(16) -0.3365(2) 0.58468(16) 0.0716(14) Uani 1 1 d . . .
H253 H 0.1016 -0.2943 0.6123 0.086 Uiso 1 1 calc R . .
C254 C 0.05239(10) -0.31249(18) 0.53907(12) 0.0274(7) Uani 1 1 d . . .
C255 C 0.03501(12) -0.3774(2) 0.50175(16) 0.0527(10) Uani 1 1 d . . .
H255 H 0.0103 -0.3642 0.4693 0.063 Uiso 1 1 calc R . .
C256 C 0.05350(14) -0.4634(2) 0.51118(19) 0.0571(11) Uani 1 1 d . . .
H256 H 0.0402 -0.5077 0.4848 0.069 Uiso 1 1 calc R . .
N301 N 0.17780(7) 0.05904(14) 0.38446(8) 0.0167(4) Uani 1 1 d . . .
C302 C 0.18752(9) 0.04770(16) 0.43574(10) 0.0196(6) Uani 1 1 d . . .
H302 H 0.2184 0.0451 0.4598 0.024 Uiso 1 1 calc R . .
C303 C 0.15496(9) 0.03952(16) 0.45538(10) 0.0197(6) Uani 1 1 d . . .
H303 H 0.1634 0.0305 0.4921 0.024 Uiso 1 1 calc R . .
C304 C 0.10962(9) 0.04454(15) 0.42097(10) 0.0174(6) Uani 1 1 d . . .
C305 C 0.09944(9) 0.05774(18) 0.36765(10) 0.0214(6) Uani 1 1 d . . .
H305 H 0.0689 0.0625 0.3428 0.026 Uiso 1 1 calc R . .
C306 C 0.13425(9) 0.06389(18) 0.35135(10) 0.0211(6) Uani 1 1 d . . .
H306 H 0.1269 0.0720 0.3148 0.025 Uiso 1 1 calc R . .
O30 O 0.06816(15) 0.2733(3) 0.67510(16) 0.1132(13) Uani 1 1 d . . .
N30 N 0.09942(10) 0.29676(18) 0.61690(13) 0.0453(7) Uani 1 1 d . . .
C31 C 0.09209(14) 0.2836(2) 0.56277(17) 0.0603(11) Uani 1 1 d . . .
H31A H 0.0641 0.2498 0.5445 0.091 Uiso 1 1 calc R . .
H31B H 0.1175 0.2502 0.5612 0.091 Uiso 1 1 calc R . .
H31C H 0.0897 0.3417 0.5456 0.091 Uiso 1 1 calc R . .
C32 C 0.14151(15) 0.3376(3) 0.65072(18) 0.0856(17) Uani 1 1 d . . .
H32A H 0.1403 0.3546 0.6843 0.128 Uiso 1 1 calc R . .
H32B H 0.1467 0.3909 0.6334 0.128 Uiso 1 1 calc R . .
H32C H 0.1662 0.2951 0.6575 0.128 Uiso 1 1 calc R . .
C33 C 0.06785(17) 0.2684(3) 0.6321(2) 0.0727(13) Uani 1 1 d . . .
H33 H 0.0421 0.2409 0.6057 0.087 Uiso 1 1 calc R . .
O40 O 0.1290(3) -0.3453(5) 0.3792(2) 0.121(2) Uani 0.755(5) 1 d PD A 1
N40 N 0.0736(2) -0.2391(6) 0.3376(3) 0.095(2) Uani 0.755(5) 1 d PD A 1
C41 C 0.1010(3) -0.2034(7) 0.3146(4) 0.129(3) Uani 0.755(5) 1 d PD A 1
H41A H 0.0862 -0.1513 0.2932 0.193 Uiso 0.755(5) 1 calc PR A 1
H41B H 0.1061 -0.2486 0.2920 0.193 Uiso 0.755(5) 1 calc PR A 1
H41C H 0.1301 -0.1854 0.3424 0.193 Uiso 0.755(5) 1 calc PR A 1
C42 C 0.0327(2) -0.2042(7) 0.3306(3) 0.129(3) Uani 0.755(5) 1 d PD A 1
H42A H 0.0260 -0.1524 0.3070 0.193 Uiso 0.755(5) 1 calc PR A 1
H42B H 0.0335 -0.1855 0.3649 0.193 Uiso 0.755(5) 1 calc PR A 1
H42C H 0.0092 -0.2495 0.3150 0.193 Uiso 0.755(5) 1 calc PR A 1
C43 C 0.0906(3) -0.3220(5) 0.3705(2) 0.083(2) Uani 0.755(5) 1 d PD A 1
H43 H 0.0723 -0.3545 0.3837 0.099 Uiso 0.755(5) 1 calc PR A 1
O40' O 0.1405(7) -0.2837(14) 0.4005(6) 0.121(2) Uani 0.245(5) 1 d PD A 2
N40' N 0.0792(7) -0.2269(15) 0.3282(8) 0.095(2) Uani 0.245(5) 1 d PD A 2
C41' C 0.0515(9) -0.277(2) 0.3456(11) 0.129(3) Uani 0.245(5) 1 d PD A 2
H41D H 0.0198 -0.2612 0.3244 0.193 Uiso 0.245(5) 1 calc PR A 2
H41E H 0.0591 -0.2629 0.3828 0.193 Uiso 0.245(5) 1 calc PR A 2
H41F H 0.0561 -0.3403 0.3418 0.193 Uiso 0.245(5) 1 calc PR A 2
C42' C 0.0766(8) -0.1674(18) 0.2888(9) 0.129(3) Uani 0.245(5) 1 d PD A 2
H42D H 0.0450 -0.1510 0.2682 0.193 Uiso 0.245(5) 1 calc PR A 2
H42E H 0.0889 -0.1954 0.2656 0.193 Uiso 0.245(5) 1 calc PR A 2
H42F H 0.0941 -0.1137 0.3049 0.193 Uiso 0.245(5) 1 calc PR A 2
C43' C 0.1287(5) -0.2401(12) 0.3610(6) 0.071(6) Uani 0.245(5) 1 d PD A 2
H43' H 0.1504 -0.2141 0.3505 0.085 Uiso 0.245(5) 1 calc PR A 2
O60 O 0.4848(2) 0.4453(5) 0.7631(2) 0.0774(19) Uani 0.50 1 d PD B -1
N60 N 0.4990(6) 0.2938(5) 0.7584(6) 0.078(4) Uani 0.50 1 d PD B -1
C61 C 0.4905(4) 0.2040(7) 0.7686(3) 0.112(4) Uani 0.50 1 d PD B -1
H61A H 0.5074 0.1633 0.7557 0.168 Uiso 0.50 1 calc PR B -1
H61B H 0.4581 0.1915 0.7503 0.168 Uiso 0.50 1 calc PR B -1
H61C H 0.5001 0.1956 0.8067 0.168 Uiso 0.50 1 calc PR B -1
C62 C 0.5294(5) 0.3149(10) 0.7356(5) 0.112(4) Uani 0.50 1 d PD B -1
H62A H 0.5413 0.2597 0.7273 0.168 Uiso 0.50 1 calc PR B -1
H62B H 0.5544 0.3505 0.7606 0.168 Uiso 0.50 1 calc PR B -1
H62C H 0.5137 0.3493 0.7032 0.168 Uiso 0.50 1 calc PR B -1
C63 C 0.4781(3) 0.3676(11) 0.7716(4) 0.079(4) Uani 0.50 1 d PD B -1
H63 H 0.4578 0.3562 0.7877 0.095 Uiso 0.50 1 calc PR B -1
O70 O 0.00692(14) 0.4699(3) 0.12461(17) 0.1193(15) Uani 1 1 d D . .
N70 N 0.05447(14) 0.5038(2) 0.20744(17) 0.0692(10) Uani 1 1 d D . .
C71 C 0.0878(2) 0.4341(4) 0.2178(2) 0.117(2) Uani 1 1 d D . .
H71A H 0.0763 0.3885 0.1902 0.175 Uiso 1 1 calc R . .
H71B H 0.0940 0.4069 0.2523 0.175 Uiso 1 1 calc R . .
H71C H 0.1157 0.4597 0.2181 0.175 Uiso 1 1 calc R . .
C72 C 0.0677(2) 0.5638(4) 0.2526(2) 0.121(2) Uani 1 1 d D . .
H72A H 0.0966 0.5921 0.2584 0.182 Uiso 1 1 calc R . .
H72B H 0.0708 0.5298 0.2842 0.182 Uiso 1 1 calc R . .
H72C H 0.0445 0.6099 0.2457 0.182 Uiso 1 1 calc R . .
C73 C 0.02128(18) 0.5154(4) 0.1626(3) 0.0954(18) Uani 1 1 d D . .
H73 H 0.0055 0.5701 0.1595 0.115 Uiso 1 1 calc R . .
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
N23 Zn1 N24 88.71(8) . .
N23 Zn1 N21 89.00(8) . .
N24 Zn1 N21 163.37(8) . .
N23 Zn1 N22 162.73(8) . .
N24 Zn1 N22 88.72(8) . .
N21 Zn1 N22 88.59(8) . .
N23 Zn1 N301 98.38(8) . .
N24 Zn1 N301 99.95(8) . .
N21 Zn1 N301 96.68(8) . .
N22 Zn1 N301 98.89(8) . .
C4 N21 C1 106.1(2) . .
C4 N21 Zn1 127.18(17) . .
C1 N21 Zn1 125.38(16) . .
C6 N22 C9 106.4(2) . .
C6 N22 Zn1 125.62(17) . .
C9 N22 Zn1 126.07(16) . .
C19 N23 C16 106.9(2) . .
C19 N23 Zn1 124.92(16) . .
C16 N23 Zn1 126.75(17) . .
C11 N24 C14 106.3(2) . .
C11 N24 Zn1 125.98(16) . .
C14 N24 Zn1 127.57(17) . .
N21 C1 C20 124.9(2) . .
N21 C1 C2 109.9(2) . .
C20 C1 C2 125.2(2) . .
C3 C2 C1 107.1(2) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 106.9(2) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
N21 C4 C5 124.7(2) . .
N21 C4 C3 110.0(2) . .
C5 C4 C3 125.2(2) . .
C6 C5 C4 125.9(2) . .
C6 C5 C54 116.7(2) . .
C4 C5 C54 117.4(2) . .
N22 C6 C5 125.8(2) . .
N22 C6 C7 109.7(2) . .
C5 C6 C7 124.5(2) . .
C8 C7 C6 107.4(2) . .
C8 C7 H7 126.3 . .
C6 C7 H7 126.3 . .
C7 C8 C9 107.3(2) . .
C7 C8 H8 126.4 . .
C9 C8 H8 126.4 . .
N22 C9 C10 124.7(2) . .
N22 C9 C8 109.2(2) . .
C10 C9 C8 126.1(2) . .
C9 C10 C11 125.3(2) . .
C9 C10 C104 116.3(2) . .
C11 C10 C104 118.5(2) . .
N24 C11 C10 126.3(2) . .
N24 C11 C12 109.4(2) . .
C10 C11 C12 124.3(2) . .
C13 C12 C11 107.3(2) . .
C13 C12 H12 126.3 . .
C11 C12 H12 126.3 . .
C12 C13 C14 107.2(2) . .
C12 C13 H13 126.4 . .
C14 C13 H13 126.4 . .
N24 C14 C15 124.5(2) . .
N24 C14 C13 109.8(2) . .
C15 C14 C13 125.7(2) . .
C16 C15 C14 125.9(2) . .
C16 C15 C154 117.2(2) . .
C14 C15 C154 116.9(2) . .
N23 C16 C15 125.4(2) . .
N23 C16 C17 109.0(2) . .
C15 C16 C17 125.5(2) . .
C18 C17 C16 107.3(2) . .
C18 C17 H17 126.3 . .
C16 C17 H17 126.3 . .
C17 C18 C19 107.0(2) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
N23 C19 C20 125.2(2) . .
N23 C19 C18 109.8(2) . .
C20 C19 C18 125.0(2) . .
C1 C20 C19 126.4(2) . .
C1 C20 C204 116.9(2) . .
C19 C20 C204 116.7(2) . .
C56 N51 C52 114.3(3) . .
N51 C52 C53 125.2(3) . .
N51 C52 H52 117.4 . .
C53 C52 H52 117.4 . .
C54 C53 C52 119.3(3) . .
C54 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
C55 C54 C53 116.1(3) . .
C55 C54 C5 120.1(3) . .
C53 C54 C5 123.8(3) . .
C54 C55 C56 120.0(3) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
N51 C56 C55 125.2(4) . .
N51 C56 H56 117.4 . .
C55 C56 H56 117.4 . .
C106 N101 C102 115.7(2) . .
N101 C102 C103 124.3(3) . .
N101 C102 H102 117.9 . .
C103 C102 H102 117.9 . .
C102 C103 C104 119.7(3) . .
C102 C103 H103 120.1 . .
C104 C103 H103 120.1 . .
C103 C104 C105 116.6(2) . .
C103 C104 C10 121.9(2) . .
C105 C104 C10 121.4(2) . .
C106 C105 C104 119.2(3) . .
C106 C105 H105 120.4 . .
C104 C105 H105 120.4 . .
N101 C106 C105 124.4(3) . .
N101 C106 H106 117.8 . .
C105 C106 H106 117.8 . .
C152 N151 C156 115.9(2) . .
N151 C152 C153 124.1(3) . .
N151 C152 H152 117.9 . .
C153 C152 H152 117.9 . .
C152 C153 C154 119.7(3) . .
C152 C153 H153 120.2 . .
C154 C153 H153 120.2 . .
C153 C154 C155 116.5(2) . .
C153 C154 C15 121.7(2) . .
C155 C154 C15 121.8(2) . .
C156 C155 C154 119.7(3) . .
C156 C155 H155 120.1 . .
C154 C155 H155 120.1 . .
N151 C156 C155 124.1(3) . .
N151 C156 H156 118.0 . .
C155 C156 H156 118.0 . .
C202 N201 C206 116.5(2) . .
C202 N201 Zn2 121.77(17) . 2
C206 N201 Zn2 116.64(18) . 2
N201 C202 C203 123.6(2) . .
N201 C202 H202 118.2 . .
C203 C202 H202 118.2 . .
C202 C203 C204 119.3(3) . .
C202 C203 H203 120.4 . .
C204 C203 H203 120.4 . .
C205 C204 C203 117.1(2) . .
C205 C204 C20 120.9(2) . .
C203 C204 C20 121.9(2) . .
C206 C205 C204 119.6(3) . .
C206 C205 H205 120.2 . .
C204 C205 H205 120.2 . .
N201 C206 C205 123.5(3) . .
N201 C206 H206 118.2 . .
C205 C206 H206 118.2 . .
N32 Zn2 N32 180.00(7) . 5_556
N32 Zn2 N31 89.84(8) . .
N32 Zn2 N31 90.16(8) 5_556 .
N32 Zn2 N31 90.16(8) . 5_556
N32 Zn2 N31 89.85(8) 5_556 5_556
N31 Zn2 N31 180.0 . 5_556
N32 Zn2 N201 89.92(8) . 2
N32 Zn2 N201 90.08(8) 5_556 2
N31 Zn2 N201 91.25(8) . 2
N31 Zn2 N201 88.75(8) 5_556 2
N32 Zn2 N201 90.08(8) . 6_556
N32 Zn2 N201 89.92(8) 5_556 6_556
N31 Zn2 N201 88.75(8) . 6_556
N31 Zn2 N201 91.25(8) 5_556 6_556
N201 Zn2 N201 180.00(9) 2 6_556
C21 N31 C24 106.7(2) . .
C21 N31 Zn2 126.56(17) . .
C24 N31 Zn2 126.73(17) . .
C29 N32 C26 107.2(2) . .
C29 N32 Zn2 126.42(16) . .
C26 N32 Zn2 126.20(17) . .
N31 C21 C30 124.7(2) . 5_556
N31 C21 C22 109.5(2) . .
C30 C21 C22 125.7(2) 5_556 .
C23 C22 C21 107.3(2) . .
C23 C22 H22 126.3 . .
C21 C22 H22 126.3 . .
C22 C23 C24 107.1(2) . .
C22 C23 H23 126.5 . .
C24 C23 H23 126.5 . .
N31 C24 C25 124.7(2) . .
N31 C24 C23 109.4(2) . .
C25 C24 C23 125.9(2) . .
C24 C25 C26 126.6(2) . .
C24 C25 C254 118.6(2) . .
C26 C25 C254 114.8(2) . .
N32 C26 C25 125.7(2) . .
N32 C26 C27 108.8(2) . .
C25 C26 C27 125.5(2) . .
C28 C27 C26 108.0(2) . .
C28 C27 H27 126.0 . .
C26 C27 H27 126.0 . .
C27 C28 C29 106.8(2) . .
C27 C28 H28 126.6 . .
C29 C28 H28 126.6 . .
N32 C29 C30 125.1(2) . .
N32 C29 C28 109.2(2) . .
C30 C29 C28 125.7(2) . .
C21 C30 C29 127.0(2) 5_556 .
C21 C30 C304 118.4(2) 5_556 .
C29 C30 C304 114.5(2) . .
C252 N251 C256 115.9(3) . .
N251 C252 C253 124.8(4) . .
N251 C252 H252 117.6 . .
C253 C252 H252 117.6 . .
C254 C253 C252 119.3(4) . .
C254 C253 H253 120.4 . .
C252 C253 H253 120.4 . .
C255 C254 C253 116.4(3) . .
C255 C254 C25 122.2(3) . .
C253 C254 C25 121.1(3) . .
C254 C255 C256 120.1(4) . .
C254 C255 H255 119.9 . .
C256 C255 H255 119.9 . .
N251 C256 C255 123.5(4) . .
N251 C256 H256 118.2 . .
C255 C256 H256 118.2 . .
C306 N301 C302 117.5(2) . .
C306 N301 Zn1 124.45(16) . .
C302 N301 Zn1 118.02(17) . .
N301 C302 C303 123.2(2) . .
N301 C302 H302 118.4 . .
C303 C302 H302 118.4 . .
C302 C303 C304 119.4(2) . .
C302 C303 H303 120.3 . .
C304 C303 H303 120.3 . .
C303 C304 C305 117.5(2) . .
C303 C304 C30 119.0(2) . .
C305 C304 C30 123.4(2) . .
C306 C305 C304 119.2(2) . .
C306 C305 H305 120.4 . .
C304 C305 H305 120.4 . .
N301 C306 C305 123.3(2) . .
N301 C306 H306 118.4 . .
C305 C306 H306 118.4 . .
C33 N30 C31 118.0(4) . .
C33 N30 C32 125.4(4) . .
C31 N30 C32 116.6(3) . .
N30 C31 H31A 109.5 . .
N30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N30 C32 H32A 109.5 . .
N30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O30 C33 N30 127.3(5) . .
O30 C33 H33 116.3 . .
N30 C33 H33 116.3 . .
C42 N40 C41 123.6(9) . .
C42 N40 C43 119.6(8) . .
C41 N40 C43 116.7(7) . .
N40 C41 H41A 109.5 . .
N40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N40 C42 H42A 109.5 . .
N40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O40 C43 N40 116.6(7) . .
O40 C43 H43 121.7 . .
N40 C43 H43 121.7 . .
C42' N40' C41' 141(2) . .
C42' N40' C43' 105.5(17) . .
C41' N40' C43' 113.7(18) . .
N40' C41' H41D 109.5 . .
N40' C41' H41E 109.5 . .
H41D C41' H41E 109.5 . .
N40' C41' H41F 109.5 . .
H41D C41' H41F 109.5 . .
H41E C41' H41F 109.5 . .
N40' C42' H42D 109.5 . .
N40' C42' H42E 109.5 . .
H42D C42' H42E 109.5 . .
N40' C42' H42F 109.5 . .
H42D C42' H42F 109.5 . .
H42E C42' H42F 109.5 . .
O40' C43' N40' 119.3(18) . .
O40' C43' H43' 120.3 . .
N40' C43' H43' 120.3 . .
C62 N60 C63 115.9(11) . .
C62 N60 C61 121.9(14) . .
C63 N60 C61 122.2(15) . .
N60 C61 H61A 109.5 . .
N60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N60 C62 H62A 109.5 . .
N60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O60 C63 N60 123.2(10) . .
O60 C63 H63 118.4 . .
N60 C63 H63 118.4 . .
C73 N70 C71 123.8(5) . .
C73 N70 C72 125.8(5) . .
C71 N70 C72 110.0(5) . .
N70 C71 H71A 109.5 . .
N70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N70 C72 H72A 109.5 . .
N70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O70 C73 N70 131.0(6) . .
O70 C73 H73 114.5 . .
N70 C73 H73 114.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N23 2.065(2) .
Zn1 N24 2.066(2) .
Zn1 N21 2.071(2) .
Zn1 N22 2.071(2) .
Zn1 N301 2.140(2) .
N21 C4 1.369(3) .
N21 C1 1.370(3) .
N22 C6 1.374(3) .
N22 C9 1.377(3) .
N23 C19 1.371(3) .
N23 C16 1.375(3) .
N24 C11 1.367(3) .
N24 C14 1.381(3) .
C1 C20 1.401(3) .
C1 C2 1.444(4) .
C2 C3 1.344(4) .
C2 H2 0.9500 .
C3 C4 1.446(4) .
C3 H3 0.9500 .
C4 C5 1.405(4) .
C5 C6 1.399(4) .
C5 C54 1.490(3) .
C6 C7 1.438(3) .
C7 C8 1.344(4) .
C7 H7 0.9500 .
C8 C9 1.445(3) .
C8 H8 0.9500 .
C9 C10 1.408(3) .
C10 C11 1.409(3) .
C10 C104 1.490(3) .
C11 C12 1.444(3) .
C12 C13 1.347(4) .
C12 H12 0.9500 .
C13 C14 1.428(4) .
C13 H13 0.9500 .
C14 C15 1.408(4) .
C15 C16 1.405(4) .
C15 C154 1.500(3) .
C16 C17 1.446(4) .
C17 C18 1.355(4) .
C17 H17 0.9500 .
C18 C19 1.436(4) .
C18 H18 0.9500 .
C19 C20 1.404(4) .
C20 C204 1.491(3) .
N51 C56 1.299(5) .
N51 C52 1.302(4) .
C52 C53 1.387(4) .
C52 H52 0.9500 .
C53 C54 1.361(4) .
C53 H53 0.9500 .
C54 C55 1.346(4) .
C55 C56 1.383(5) .
C55 H55 0.9500 .
C56 H56 0.9500 .
N101 C106 1.340(4) .
N101 C102 1.340(4) .
C102 C103 1.376(4) .
C102 H102 0.9500 .
C103 C104 1.393(4) .
C103 H103 0.9500 .
C104 C105 1.398(4) .
C105 C106 1.382(4) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N151 C152 1.335(4) .
N151 C156 1.337(4) .
C152 C153 1.388(4) .
C152 H152 0.9500 .
C153 C154 1.388(4) .
C153 H153 0.9500 .
C154 C155 1.391(4) .
C155 C156 1.385(4) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N201 C202 1.334(3) .
N201 C206 1.338(3) .
N201 Zn2 2.352(2) 2
C202 C203 1.378(4) .
C202 H202 0.9500 .
C203 C204 1.390(4) .
C203 H203 0.9500 .
C204 C205 1.380(4) .
C205 C206 1.378(4) .
C205 H205 0.9500 .
C206 H206 0.9500 .
Zn2 N32 2.059(2) .
Zn2 N32 2.059(2) 5_556
Zn2 N31 2.064(2) .
Zn2 N31 2.064(2) 5_556
Zn2 N201 2.352(2) 2
Zn2 N201 2.352(2) 6_556
N31 C21 1.370(3) .
N31 C24 1.376(3) .
N32 C29 1.365(3) .
N32 C26 1.368(3) .
C21 C30 1.403(3) 5_556
C21 C22 1.439(4) .
C22 C23 1.352(4) .
C22 H22 0.9500 .
C23 C24 1.442(4) .
C23 H23 0.9500 .
C24 C25 1.401(4) .
C25 C26 1.401(4) .
C25 C254 1.500(4) .
C26 C27 1.441(4) .
C27 C28 1.337(4) .
C27 H27 0.9500 .
C28 C29 1.449(4) .
C28 H28 0.9500 .
C29 C30 1.412(3) .
C30 C21 1.403(3) 5_556
C30 C304 1.493(3) .
N251 C252 1.310(6) .
N251 C256 1.311(5) .
C252 C253 1.389(5) .
C252 H252 0.9500 .
C253 C254 1.370(5) .
C253 H253 0.9500 .
C254 C255 1.362(4) .
C255 C256 1.400(5) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N301 C306 1.335(3) .
N301 C302 1.335(3) .
C302 C303 1.378(4) .
C302 H302 0.9500 .
C303 C304 1.389(3) .
C303 H303 0.9500 .
C304 C305 1.391(3) .
C305 C306 1.380(3) .
C305 H305 0.9500 .
C306 H306 0.9500 .
O30 C33 1.191(5) .
N30 C33 1.327(5) .
N30 C31 1.434(5) .
N30 C32 1.439(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33 0.9500 .
O40 C43 1.218(8) .
N40 C42 1.366(8) .
N40 C41 1.395(9) .
N40 C43 1.505(10) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43 0.9500 .
O40' C43' 1.195(15) .
N40' C42' 1.385(15) .
N40' C41' 1.394(15) .
N40' C43' 1.499(18) .
C41' H41D 0.9800 .
C41' H41E 0.9800 .
C41' H41F 0.9800 .
C42' H42D 0.9800 .
C42' H42E 0.9800 .
C42' H42F 0.9800 .
C43' H43' 0.9500 .
O60 C63 1.223(14) .
N60 C62 1.407(18) .
N60 C63 1.420(18) .
N60 C61 1.424(10) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63 0.9500 .
O70 C73 1.180(6) .
N70 C73 1.280(6) .
N70 C71 1.444(6) .
N70 C72 1.457(6) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73 0.9500 .
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
C3 H3 N151 0.95 2.55 3.473(4) 164.2 1_545
C13 H13 N51 0.95 2.66 3.574(4) 161.9 1_565
