#------------------------------------------------------------------------------
#$Date: 2018-08-26 06:03:37 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/06/4300624.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_4300624
loop_
_publ_author_name
'Hlavinka, Mark L.'
'McNevin, Michael J.'
'Shoemaker, Richard'
'Hagadorn, John R.'
_publ_section_title
;
 Dizinc Alkoxides and Amides Supported by Binucleating Bis(amidoamine) Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1815
_journal_page_last               1822
_journal_paper_doi               10.1021/ic051669f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C28 H46 N6 O Zn2'
_chemical_formula_weight         613.45
_chemical_name_common
'MeLZn2(NHtBu)2(toluene)0.25 (compound 11(toluene)0.25))'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4807(9)
_cell_length_b                   15.6023(7)
_cell_length_c                   20.6304(9)
_cell_measurement_temperature    152(2)
_cell_volume                     6214.2(5)
_diffrn_ambient_temperature      152(2)
_exptl_crystal_density_diffrn    1.311
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.85946(5) 0.01752(6) 0.83509(5) 0.0293(3) Uani 1 1 d . . .
Zn2 Zn 0.71930(5) 0.05651(6) 0.79260(5) 0.0279(3) Uani 1 1 d . . .
O1 O 0.8180(3) 0.1686(3) 0.8839(3) 0.0309(13) Uani 1 1 d . . .
N1 N 0.9359(4) -0.0775(4) 0.8276(3) 0.0350(18) Uani 1 1 d . . .
N2 N 0.9392(4) 0.0741(4) 0.8963(4) 0.0369(18) Uani 1 1 d . . .
N3 N 0.6737(3) 0.1453(4) 0.8274(3) 0.0270(16) Uani 1 1 d . . .
N4 N 0.6163(3) 0.0193(4) 0.7287(4) 0.0371(18) Uani 1 1 d . . .
N5 N 0.7762(3) -0.0377(4) 0.8520(3) 0.0319(17) Uani 1 1 d . . .
H5 H 0.7662 -0.0879 0.8244 0.048 Uiso 1 1 calc R . .
N6 N 0.7901(3) 0.0612(4) 0.7434(3) 0.0259(15) Uani 1 1 d . . .
H6 H 0.7803 0.0131 0.7134 0.039 Uiso 1 1 calc R . .
C1 C 0.9585(5) -0.0595(6) 0.7682(5) 0.049(3) Uani 1 1 d . . .
H1A H 0.9746 -0.0001 0.7706 0.074 Uiso 1 1 calc R . .
H1B H 0.9195 -0.0680 0.7255 0.074 Uiso 1 1 calc R . .
H1C H 0.9963 -0.0984 0.7690 0.074 Uiso 1 1 calc R . .
C2 C 0.9121(5) -0.1676(5) 0.8229(5) 0.046(2) Uani 1 1 d . . .
H2A H 0.8975 -0.1810 0.8624 0.069 Uiso 1 1 calc R . .
H2B H 0.9500 -0.2058 0.8228 0.069 Uiso 1 1 calc R . .
H2C H 0.8729 -0.1756 0.7803 0.069 Uiso 1 1 calc R . .
C3 C 0.9922(5) -0.0625(6) 0.8934(5) 0.044(2) Uani 1 1 d . . .
H3A H 1.0350 -0.0907 0.8922 0.062 Uiso 1 1 calc R . .
H3B H 0.9795 -0.0882 0.9314 0.062 Uiso 1 1 calc R . .
C4 C 1.0054(4) 0.0323(5) 0.9065(5) 0.043(2) Uani 1 1 d . . .
H4A H 1.0369 0.0419 0.9542 0.060 Uiso 1 1 calc R . .
H4B H 1.0274 0.0563 0.8744 0.060 Uiso 1 1 calc R . .
C5 C 0.9438(4) 0.1582(5) 0.9176(4) 0.031(2) Uani 1 1 d . . .
C6 C 1.0038(5) 0.2087(6) 0.9476(4) 0.041(2) Uani 1 1 d . . .
H6 H 1.0477 0.1843 0.9525 0.049 Uiso 1 1 calc R . .
C7 C 1.0016(5) 0.2933(6) 0.9705(5) 0.049(3) Uani 1 1 d . . .
H7 H 1.0439 0.3233 0.9907 0.059 Uiso 1 1 calc R . .
C8 C 0.9406(5) 0.3339(6) 0.9648(4) 0.045(2) Uani 1 1 d . . .
H8 H 0.9400 0.3907 0.9812 0.054 Uiso 1 1 calc R . .
C9 C 0.8786(5) 0.2879(5) 0.9335(4) 0.036(2) Uani 1 1 d . . .
C10 C 0.8839(5) 0.2039(5) 0.9133(4) 0.030(2) Uani 1 1 d . . .
C11 C 0.7719(5) 0.2330(5) 0.8857(4) 0.030(2) Uani 1 1 d . . .
C12 C 0.8068(5) 0.3070(5) 0.9161(4) 0.033(2) Uani 1 1 d . . .
C13 C 0.7678(5) 0.3796(6) 0.9225(4) 0.043(2) Uani 1 1 d . . .
H13 H 0.7892 0.4314 0.9430 0.052 Uiso 1 1 calc R . .
C14 C 0.6972(5) 0.3703(5) 0.8973(4) 0.041(2) Uani 1 1 d . . .
H14 H 0.6696 0.4181 0.9006 0.050 Uiso 1 1 calc R . .
C15 C 0.6627(5) 0.2949(6) 0.8669(4) 0.039(2) Uani 1 1 d . . .
H15 H 0.6136 0.2934 0.8523 0.047 Uiso 1 1 calc R . .
C16 C 0.6996(4) 0.2197(5) 0.8571(4) 0.027(2) Uani 1 1 d . . .
C17 C 0.5975(4) 0.1403(5) 0.8006(4) 0.034(2) Uani 1 1 d . . .
H17A H 0.5790 0.1835 0.7639 0.048 Uiso 1 1 calc R . .
H17B H 0.5786 0.1526 0.8379 0.048 Uiso 1 1 calc R . .
C18 C 0.5755(5) 0.0507(5) 0.7718(4) 0.040(2) Uani 1 1 d . . .
H18A H 0.5815 0.0104 0.8104 0.056 Uiso 1 1 calc R . .
H18B H 0.5257 0.0516 0.7438 0.056 Uiso 1 1 calc R . .
C19 C 0.5918(5) 0.0661(6) 0.6613(4) 0.050(3) Uani 1 1 d . . .
H19A H 0.5992 0.1278 0.6694 0.074 Uiso 1 1 calc R . .
H19B H 0.5424 0.0549 0.6383 0.074 Uiso 1 1 calc R . .
H19C H 0.6179 0.0462 0.6321 0.074 Uiso 1 1 calc R . .
C20 C 0.6055(5) -0.0720(5) 0.7145(5) 0.045(2) Uani 1 1 d . . .
H20A H 0.6323 -0.0906 0.6856 0.068 Uiso 1 1 calc R . .
H20B H 0.5562 -0.0830 0.6905 0.068 Uiso 1 1 calc R . .
H20C H 0.6207 -0.1040 0.7579 0.068 Uiso 1 1 calc R . .
C21 C 0.7732(4) -0.0643(5) 0.9209(4) 0.032(2) Uani 1 1 d . . .
C22 C 0.7939(5) 0.0127(5) 0.9683(4) 0.043(2) Uani 1 1 d . . .
H22A H 0.7619 0.0601 0.9491 0.064 Uiso 1 1 calc R . .
H22B H 0.8411 0.0302 0.9725 0.064 Uiso 1 1 calc R . .
H22C H 0.7922 -0.0024 1.0137 0.064 Uiso 1 1 calc R . .
C23 C 0.8216(4) -0.1361(5) 0.9503(4) 0.037(2) Uani 1 1 d . . .
H23A H 0.8689 -0.1186 0.9548 0.056 Uiso 1 1 calc R . .
H23B H 0.8084 -0.1859 0.9198 0.056 Uiso 1 1 calc R . .
H23C H 0.8195 -0.1510 0.9957 0.056 Uiso 1 1 calc R . .
C24 C 0.7003(5) -0.0894(6) 0.9150(5) 0.048(3) Uani 1 1 d . . .
H24A H 0.6689 -0.0413 0.8962 0.072 Uiso 1 1 calc R . .
H24B H 0.6986 -0.1044 0.9605 0.072 Uiso 1 1 calc R . .
H24C H 0.6859 -0.1390 0.8843 0.072 Uiso 1 1 calc R . .
C25 C 0.8014(4) 0.1340(5) 0.7016(4) 0.035(2) Uani 1 1 d . . .
C26 C 0.7607(8) 0.1220(7) 0.6280(5) 0.098(5) Uani 1 1 d . . .
H26A H 0.7112 0.1206 0.6222 0.147 Uiso 1 1 calc R . .
H26B H 0.7741 0.0679 0.6117 0.147 Uiso 1 1 calc R . .
H26C H 0.7699 0.1696 0.6012 0.147 Uiso 1 1 calc R . .
C27 C 0.8749(6) 0.1380(10) 0.7037(9) 0.153(8) Uani 1 1 d . . .
H27A H 0.9053 0.1463 0.7513 0.229 Uiso 1 1 calc R . .
H27B H 0.8805 0.1861 0.6755 0.229 Uiso 1 1 calc R . .
H27C H 0.8870 0.0844 0.6858 0.229 Uiso 1 1 calc R . .
C28 C 0.7840(8) 0.2162(6) 0.7271(6) 0.098(5) Uani 1 1 d . . .
H28A H 0.7359 0.2146 0.7263 0.147 Uiso 1 1 calc R . .
H28B H 0.7896 0.2629 0.6975 0.147 Uiso 1 1 calc R . .
H28C H 0.8150 0.2258 0.7743 0.147 Uiso 1 1 calc R . .
Zn3 Zn 0.69847(5) 0.12289(6) 0.29688(4) 0.0281(3) Uani 1 1 d . . .
Zn4 Zn 0.67761(5) 0.13545(6) 0.15796(4) 0.0254(2) Uani 1 1 d . . .
O2 O 0.6275(3) -0.0080(3) 0.2106(3) 0.0300(13) Uani 1 1 d . . .
N7 N 0.7445(4) 0.1862(4) 0.3951(3) 0.0358(18) Uani 1 1 d . . .
N8 N 0.6624(4) 0.0439(4) 0.3490(3) 0.0319(17) Uani 1 1 d . . .
N9 N 0.6273(3) 0.0601(4) 0.0833(3) 0.0273(16) Uani 1 1 d . . .
N10 N 0.6932(3) 0.2146(4) 0.0786(3) 0.0284(16) Uani 1 1 d . . .
N11 N 0.7632(3) 0.1088(4) 0.2420(3) 0.0236(15) Uani 1 1 d . . .
H11 H 0.7899 0.1600 0.2500 0.035 Uiso 1 1 calc R . .
N12 N 0.6385(3) 0.2012(4) 0.2213(3) 0.0268(16) Uani 1 1 d . . .
H12 H 0.6617 0.2549 0.2287 0.040 Uiso 1 1 calc R . .
C29 C 0.7494(5) 0.2804(6) 0.3916(5) 0.053(3) Uani 1 1 d . . .
H29A H 0.7039 0.3040 0.3653 0.079 Uiso 1 1 calc R . .
H29B H 0.7830 0.2956 0.3691 0.079 Uiso 1 1 calc R . .
H29C H 0.7645 0.3042 0.4383 0.079 Uiso 1 1 calc R . .
C30 C 0.8151(5) 0.1521(6) 0.4350(5) 0.052(3) Uani 1 1 d . . .
H30A H 0.8130 0.0895 0.4383 0.078 Uiso 1 1 calc R . .
H30B H 0.8306 0.1769 0.4813 0.078 Uiso 1 1 calc R . .
H30C H 0.8478 0.1675 0.4115 0.078 Uiso 1 1 calc R . .
C31 C 0.6936(5) 0.1626(5) 0.4291(4) 0.046(3) Uani 1 1 d . . .
H31A H 0.6503 0.1954 0.4082 0.064 Uiso 1 1 calc R . .
H31B H 0.7124 0.1777 0.4785 0.064 Uiso 1 1 calc R . .
C32 C 0.6780(5) 0.0662(5) 0.4214(4) 0.041(2) Uani 1 1 d . . .
H32A H 0.7186 0.0331 0.4503 0.058 Uiso 1 1 calc R . .
H32B H 0.6380 0.0525 0.4363 0.058 Uiso 1 1 calc R . .
C33 C 0.6354(4) -0.0360(5) 0.3301(4) 0.031(2) Uani 1 1 d . . .
C34 C 0.6197(4) -0.0988(5) 0.3720(4) 0.035(2) Uani 1 1 d . . .
H34 H 0.6291 -0.0872 0.4195 0.042 Uiso 1 1 calc R . .
C35 C 0.5906(4) -0.1779(6) 0.3449(5) 0.038(2) Uani 1 1 d . . .
H35 H 0.5797 -0.2173 0.3750 0.046 Uiso 1 1 calc R . .
C36 C 0.5767(4) -0.2019(6) 0.2772(5) 0.040(2) Uani 1 1 d . . .
H36 H 0.5582 -0.2567 0.2607 0.048 Uiso 1 1 calc R . .
C37 C 0.5916(4) -0.1401(5) 0.2334(4) 0.032(2) Uani 1 1 d . . .
C38 C 0.6183(4) -0.0623(5) 0.2609(4) 0.0262(19) Uani 1 1 d . . .
C39 C 0.6053(4) -0.0555(5) 0.1500(4) 0.0279(19) Uani 1 1 d . . .
C40 C 0.5826(4) -0.1361(5) 0.1610(4) 0.031(2) Uani 1 1 d . . .
C41 C 0.5574(5) -0.1934(5) 0.1049(5) 0.042(2) Uani 1 1 d . . .
H41 H 0.5408 -0.2489 0.1103 0.050 Uiso 1 1 calc R . .
C42 C 0.5583(5) -0.1646(6) 0.0417(5) 0.045(2) Uani 1 1 d . . .
H42 H 0.5432 -0.2020 0.0032 0.054 Uiso 1 1 calc R . .
C43 C 0.5811(4) -0.0807(5) 0.0325(4) 0.035(2) Uani 1 1 d . . .
H43 H 0.5794 -0.0639 -0.0123 0.042 Uiso 1 1 calc R . .
C44 C 0.6063(4) -0.0209(5) 0.0872(4) 0.029(2) Uani 1 1 d . . .
C45 C 0.6227(5) 0.0930(5) 0.0149(4) 0.035(2) Uani 1 1 d . . .
H45A H 0.5773 0.0778 -0.0192 0.050 Uiso 1 1 calc R . .
H45B H 0.6596 0.0672 0.0001 0.050 Uiso 1 1 calc R . .
C46 C 0.6311(4) 0.1902(5) 0.0196(4) 0.035(2) Uani 1 1 d . . .
H46A H 0.6358 0.2124 -0.0236 0.049 Uiso 1 1 calc R . .
H46B H 0.5894 0.2163 0.0254 0.049 Uiso 1 1 calc R . .
C47 C 0.7572(4) 0.1926(6) 0.0645(4) 0.042(2) Uani 1 1 d . . .
H47A H 0.7974 0.2086 0.1041 0.063 Uiso 1 1 calc R . .
H47B H 0.7584 0.2238 0.0237 0.063 Uiso 1 1 calc R . .
H47C H 0.7582 0.1308 0.0564 0.063 Uiso 1 1 calc R . .
C48 C 0.6940(5) 0.3089(5) 0.0898(4) 0.045(3) Uani 1 1 d . . .
H48A H 0.6521 0.3257 0.0996 0.067 Uiso 1 1 calc R . .
H48B H 0.6953 0.3385 0.0484 0.067 Uiso 1 1 calc R . .
H48C H 0.7350 0.3244 0.1288 0.067 Uiso 1 1 calc R . .
C49 C 0.8145(4) 0.0386(5) 0.2474(4) 0.029(2) Uani 1 1 d . . .
C50 C 0.8325(5) 0.0289(7) 0.1817(5) 0.066(3) Uani 1 1 d . . .
H50A H 0.7901 0.0180 0.1428 0.100 Uiso 1 1 calc R . .
H50B H 0.8646 -0.0192 0.1867 0.100 Uiso 1 1 calc R . .
H50C H 0.8543 0.0817 0.1733 0.100 Uiso 1 1 calc R . .
C51 C 0.7854(5) -0.0450(5) 0.2617(6) 0.058(3) Uani 1 1 d . . .
H51A H 0.7416 -0.0569 0.2250 0.086 Uiso 1 1 calc R . .
H51B H 0.7772 -0.0412 0.3058 0.086 Uiso 1 1 calc R . .
H51C H 0.8184 -0.0912 0.2638 0.086 Uiso 1 1 calc R . .
C52 C 0.8814(5) 0.0555(6) 0.3052(5) 0.061(3) Uani 1 1 d . . .
H52A H 0.8719 0.0614 0.3486 0.092 Uiso 1 1 calc R . .
H52B H 0.9023 0.1086 0.2959 0.092 Uiso 1 1 calc R . .
H52C H 0.9134 0.0076 0.3088 0.092 Uiso 1 1 calc R . .
C53 C 0.5648(4) 0.2215(5) 0.2093(4) 0.031(2) Uani 1 1 d . . .
C54 C 0.5223(5) 0.1405(6) 0.1893(6) 0.062(3) Uani 1 1 d . . .
H54A H 0.5400 0.0974 0.2255 0.093 Uiso 1 1 calc R . .
H54B H 0.5256 0.1185 0.1460 0.093 Uiso 1 1 calc R . .
H54C H 0.4738 0.1531 0.1834 0.093 Uiso 1 1 calc R . .
C55 C 0.5546(5) 0.2576(7) 0.2741(5) 0.069(3) Uani 1 1 d . . .
H55A H 0.5712 0.2159 0.3116 0.104 Uiso 1 1 calc R . .
H55B H 0.5053 0.2690 0.2651 0.104 Uiso 1 1 calc R . .
H55C H 0.5809 0.3110 0.2873 0.104 Uiso 1 1 calc R . .
C56 C 0.5370(5) 0.2884(6) 0.1518(5) 0.053(3) Uani 1 1 d . . .
H56A H 0.5641 0.3413 0.1646 0.079 Uiso 1 1 calc R . .
H56B H 0.4883 0.3005 0.1453 0.079 Uiso 1 1 calc R . .
H56C H 0.5410 0.2660 0.1089 0.079 Uiso 1 1 calc R . .
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 N2 1.914(7) . ?
Zn1 N5 2.041(6) . ?
Zn1 N6 2.066(6) . ?
Zn1 N1 2.198(6) . ?
Zn1 Zn2 2.7747(13) . ?
Zn2 N3 1.939(6) . ?
Zn2 N5 2.017(6) . ?
Zn2 N6 2.030(6) . ?
Zn2 N4 2.161(7) . ?
O1 C11 1.388(9) . ?
O1 C10 1.396(9) . ?
N1 C1 1.475(9) . ?
N1 C3 1.477(11) . ?
N1 C2 1.479(10) . ?
N2 C5 1.377(10) . ?
N2 C4 1.455(10) . ?
N3 C16 1.337(10) . ?
N3 C17 1.472(10) . ?
N4 C20 1.457(10) . ?
N4 C18 1.492(9) . ?
N4 C19 1.501(10) . ?
N5 C21 1.503(9) . ?
N6 C25 1.490(9) . ?
C3 C4 1.512(11) . ?
C5 C10 1.396(11) . ?
C5 C6 1.417(11) . ?
C6 C7 1.408(12) . ?
C7 C8 1.370(12) . ?
C8 C9 1.414(12) . ?
C9 C10 1.390(11) . ?
C9 C12 1.424(12) . ?
C11 C12 1.392(11) . ?
C11 C16 1.415(11) . ?
C12 C13 1.417(11) . ?
C13 C14 1.372(13) . ?
C14 C15 1.407(12) . ?
C15 C16 1.445(10) . ?
C17 C18 1.527(11) . ?
C21 C23 1.483(10) . ?
C21 C24 1.510(11) . ?
C21 C22 1.517(11) . ?
C25 C28 1.474(12) . ?
C25 C26 1.481(12) . ?
C25 C27 1.491(14) . ?
Zn3 N8 1.938(6) . ?
Zn3 N11 2.023(5) . ?
Zn3 N12 2.038(6) . ?
Zn3 N7 2.167(6) . ?
Zn3 Zn4 2.7600(12) . ?
Zn4 N9 1.938(6) . ?
Zn4 N12 2.024(6) . ?
Zn4 N11 2.055(6) . ?
Zn4 N10 2.158(6) . ?
O2 C39 1.393(8) . ?
O2 C38 1.401(8) . ?
N7 C29 1.477(10) . ?
N7 C31 1.484(10) . ?
N7 C30 1.502(11) . ?
N8 C33 1.366(10) . ?
N8 C32 1.461(10) . ?
N9 C44 1.346(9) . ?
N9 C45 1.475(9) . ?
N10 C47 1.473(9) . ?
N10 C46 1.486(10) . ?
N10 C48 1.488(10) . ?
N11 C49 1.495(9) . ?
N12 C53 1.482(10) . ?
C31 C32 1.536(11) . ?
C33 C34 1.413(10) . ?
C33 C38 1.413(11) . ?
C34 C35 1.403(11) . ?
C35 C36 1.383(12) . ?
C36 C37 1.422(11) . ?
C37 C38 1.373(11) . ?
C37 C40 1.444(11) . ?
C39 C40 1.386(10) . ?
C39 C44 1.410(10) . ?
C40 C41 1.417(11) . ?
C41 C42 1.386(12) . ?
C42 C43 1.423(11) . ?
C43 C44 1.422(10) . ?
C45 C46 1.525(11) . ?
C49 C51 1.503(11) . ?
C49 C52 1.510(12) . ?
C49 C50 1.526(11) . ?
C53 C54 1.511(11) . ?
C53 C55 1.528(11) . ?
C53 C56 1.539(11) . ?
