#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061129.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_4061129
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049520j
_journal_year                    2004
_chemical_formula_moiety
;
 '(C31 H46 N2 Zn1), (C29 H42 N2), (C2 H3 N1)'
;
_chemical_formula_sum            'C62 H91 N5 Zn'
_chemical_formula_weight         971.77
_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
_cell_angle_beta                 95.201(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2452(7)
_cell_length_b                   9.1270(2)
_cell_length_c                   26.6682(7)
_cell_measurement_temperature    173(2)
_cell_volume                     5877.0(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.098
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061129
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
Zn Zn 0.76967(2) 0.19622(5) 0.05047(2) 0.04274(19) Uani 1 1 d . . .
N1 N 0.70192(12) 0.2941(3) 0.02124(11) 0.0284(7) Uani 1 1 d . . .
N2 N 0.79708(12) 0.3636(3) 0.09153(11) 0.0279(8) Uani 1 1 d . . .
C1 C 0.68999(15) 0.4336(4) 0.02921(14) 0.0293(9) Uani 1 1 d . . .
C2 C 0.72316(15) 0.5257(4) 0.06073(14) 0.0303(9) Uani 1 1 d . . .
H2 H 0.711 0.6244 0.0619 0.036 Uiso 1 1 calc R . .
C3 C 0.77238(16) 0.4930(4) 0.09120(14) 0.0297(9) Uani 1 1 d . . .
C4 C 0.63601(17) 0.4969(5) 0.00522(16) 0.0413(11) Uani 1 1 d . . .
H4A H 0.6327 0.4765 -0.031 0.062 Uiso 1 1 calc R . .
H4B H 0.6356 0.603 0.0107 0.062 Uiso 1 1 calc R . .
H4C H 0.6049 0.4519 0.0205 0.062 Uiso 1 1 calc R . .
C5 C 0.79634(17) 0.6125(4) 0.12530(16) 0.0394(11) Uani 1 1 d . . .
H5A H 0.7981 0.5792 0.1604 0.059 Uiso 1 1 calc R . .
H5B H 0.7729 0.6998 0.1212 0.059 Uiso 1 1 calc R . .
H5C H 0.8337 0.6362 0.1166 0.059 Uiso 1 1 calc R . .
C6 C 0.66424(15) 0.2000(4) -0.00852(14) 0.0304(9) Uani 1 1 d . . .
C7 C 0.66994(17) 0.1832(5) -0.06040(15) 0.0393(11) Uani 1 1 d . . .
C8 C 0.6374(2) 0.0770(6) -0.08629(18) 0.0510(13) Uani 1 1 d . . .
H8 H 0.6405 0.0632 -0.1212 0.061 Uiso 1 1 calc R . .
C9 C 0.6009(2) -0.0082(5) -0.06269(19) 0.0529(13) Uani 1 1 d . . .
H9 H 0.5797 -0.0813 -0.081 0.063 Uiso 1 1 calc R . .
C10 C 0.59520(19) 0.0127(5) -0.01295(18) 0.0497(12) Uani 1 1 d . . .
H10 H 0.5691 -0.045 0.0028 0.06 Uiso 1 1 calc R . .
C11 C 0.62632(17) 0.1155(5) 0.01556(16) 0.0385(11) Uani 1 1 d . . .
C12 C 0.71045(19) 0.2766(6) -0.08663(16) 0.0511(13) Uani 1 1 d . . .
H12 H 0.7241 0.3553 -0.0625 0.061 Uiso 1 1 calc R . .
C13 C 0.6826(3) 0.3519(8) -0.1335(2) 0.102(2) Uani 1 1 d . . .
H13A H 0.651 0.4096 -0.1243 0.153 Uiso 1 1 calc R . .
H13B H 0.6698 0.2777 -0.1584 0.153 Uiso 1 1 calc R . .
H13C H 0.7093 0.4168 -0.1479 0.153 Uiso 1 1 calc R . .
C14 C 0.7600(3) 0.1905(8) -0.0994(3) 0.123(3) Uani 1 1 d . . .
H14A H 0.7853 0.2549 -0.1157 0.185 Uiso 1 1 calc R . .
H14B H 0.748 0.1104 -0.1224 0.185 Uiso 1 1 calc R . .
H14C H 0.7791 0.1499 -0.0685 0.185 Uiso 1 1 calc R . .
C15 C 0.61914(19) 0.1328(6) 0.07099(16) 0.0508(13) Uani 1 1 d . . .
H15 H 0.6418 0.2187 0.0838 0.061 Uiso 1 1 calc R . .
C16 C 0.6406(2) -0.0027(7) 0.1007(2) 0.0806(19) Uani 1 1 d . . .
H16A H 0.6357 0.0109 0.1364 0.121 Uiso 1 1 calc R . .
H16B H 0.6801 -0.0164 0.0965 0.121 Uiso 1 1 calc R . .
H16C H 0.6199 -0.0894 0.088 0.121 Uiso 1 1 calc R . .
C17 C 0.5587(2) 0.1634(6) 0.0804(2) 0.0661(15) Uani 1 1 d . . .
H17A H 0.5559 0.1745 0.1166 0.099 Uiso 1 1 calc R . .
H17B H 0.5354 0.0815 0.0675 0.099 Uiso 1 1 calc R . .
H17C H 0.5463 0.2538 0.063 0.099 Uiso 1 1 calc R . .
C18 C 0.84738(15) 0.3368(4) 0.12396(14) 0.0260(9) Uani 1 1 d . . .
C19 C 0.89867(16) 0.3644(4) 0.10567(14) 0.0300(9) Uani 1 1 d . . .
C20 C 0.94680(16) 0.3199(4) 0.13497(15) 0.0318(9) Uani 1 1 d . . .
H20 H 0.9821 0.3366 0.1232 0.038 Uiso 1 1 calc R . .
C21 C 0.94314(17) 0.2520(4) 0.18077(16) 0.0344(10) Uani 1 1 d . . .
H21 H 0.9759 0.221 0.2001 0.041 Uiso 1 1 calc R . .
C22 C 0.89240(16) 0.2288(4) 0.19881(15) 0.0327(10) Uani 1 1 d . . .
H22 H 0.8908 0.1835 0.2307 0.039 Uiso 1 1 calc R . .
C23 C 0.84327(15) 0.2706(4) 0.17095(15) 0.0305(9) Uani 1 1 d . . .
C24 C 0.90391(17) 0.4367(4) 0.05498(14) 0.0333(10) Uani 1 1 d . . .
H24 H 0.8677 0.4844 0.0441 0.04 Uiso 1 1 calc R . .
C25 C 0.9484(2) 0.5547(5) 0.05774(17) 0.0526(13) Uani 1 1 d . . .
H25A H 0.95 0.5987 0.0244 0.079 Uiso 1 1 calc R . .
H25B H 0.9843 0.5109 0.0688 0.079 Uiso 1 1 calc R . .
H25C H 0.9394 0.6304 0.0818 0.079 Uiso 1 1 calc R . .
C26 C 0.9152(3) 0.3230(5) 0.01552(18) 0.0644(15) Uani 1 1 d . . .
H26A H 0.9183 0.3717 -0.0169 0.097 Uiso 1 1 calc R . .
H26B H 0.8847 0.2522 0.012 0.097 Uiso 1 1 calc R . .
H26C H 0.9499 0.2718 0.0259 0.097 Uiso 1 1 calc R . .
C27 C 0.78804(17) 0.2427(5) 0.19168(17) 0.0436(11) Uani 1 1 d . . .
H27 H 0.7595 0.3038 0.1719 0.052 Uiso 1 1 calc R . .
C28 C 0.7885(2) 0.2865(8) 0.2464(2) 0.090(2) Uani 1 1 d . . .
H28A H 0.7521 0.2675 0.2582 0.135 Uiso 1 1 calc R . .
H28B H 0.7972 0.3911 0.25 0.135 Uiso 1 1 calc R . .
H28C H 0.8166 0.2293 0.2666 0.135 Uiso 1 1 calc R . .
C29 C 0.7710(2) 0.0854(7) 0.1855(3) 0.095(2) Uani 1 1 d . . .
H29A H 0.7351 0.071 0.199 0.142 Uiso 1 1 calc R . .
H29B H 0.7988 0.0228 0.2038 0.142 Uiso 1 1 calc R . .
H29C H 0.7678 0.0596 0.1497 0.142 Uiso 1 1 calc R . .
C30 C 0.7934(3) -0.0054(6) 0.0401(3) 0.098(2) Uani 1 1 d . . .
H30A H 0.7703 -0.0686 0.0599 0.117 Uiso 1 1 calc R . .
H30B H 0.783 -0.0285 0.0042 0.117 Uiso 1 1 calc R . .
C31 C 0.8478(3) -0.0521(7) 0.0506(4) 0.127(3) Uani 1 1 d . . .
H31A H 0.8504 -0.1564 0.0423 0.191 Uiso 1 1 calc R . .
H31B H 0.8591 -0.0375 0.0864 0.191 Uiso 1 1 calc R . .
H31C H 0.8721 0.0045 0.0304 0.191 Uiso 1 1 calc R . .
N1B N 0.98127(14) 0.0273(4) -0.27985(12) 0.0305(9) Uani 1 1 d . A 1
H1X H 0.9777(19) -0.018(5) -0.2590(16) 0.037 Uiso 1 1 d . B 1
N2B N 0.91837(12) -0.0916(3) -0.21230(11) 0.0283(8) Uani 1 1 d . A 1
C1B C 0.93500(16) 0.0985(4) -0.29693(14) 0.0293(9) Uani 1 1 d . A 1
C2B C 0.88612(16) 0.0793(5) -0.27554(15) 0.0341(10) Uani 1 1 d . A 1
H2B H 0.855 0.1331 -0.2897 0.041 Uiso 1 1 calc R A 1
C3B C 0.87783(15) -0.0136(4) -0.23417(15) 0.0320(10) Uani 1 1 d . A 1
C4B C 0.93823(18) 0.2002(5) -0.34055(16) 0.0422(11) Uani 1 1 d . A 1
H4B1 H 0.9647 0.2788 -0.3311 0.063 Uiso 1 1 calc R A 1
H4B2 H 0.9016 0.2425 -0.3499 0.063 Uiso 1 1 calc R A 1
H4B3 H 0.9506 0.1458 -0.3692 0.063 Uiso 1 1 calc R A 1
C5B C 0.81957(16) -0.0202(5) -0.21784(17) 0.0461(12) Uani 1 1 d . A 1
H5B1 H 0.7978 -0.0924 -0.2384 0.069 Uiso 1 1 calc R A 1
H5B2 H 0.8021 0.0763 -0.2222 0.069 Uiso 1 1 calc R A 1
H5B3 H 0.8211 -0.0488 -0.1823 0.069 Uiso 1 1 calc R A 1
C6B C 1.03338(15) 0.0364(4) -0.30054(14) 0.0262(9) Uani 1 1 d . A 1
C7B C 1.04399(16) -0.0572(4) -0.34003(14) 0.0307(9) Uani 1 1 d . A 1
C8B C 1.09665(17) -0.0522(5) -0.35733(16) 0.0391(11) Uani 1 1 d . A 1
H8B H 1.1051 -0.1151 -0.384 0.047 Uiso 1 1 calc R A 1
C9B C 1.13659(17) 0.0427(5) -0.33635(16) 0.0400(11) Uani 1 1 d . A 1
H9B H 1.1724 0.0435 -0.3483 0.048 Uiso 1 1 calc R A 1
C10B C 1.12491(17) 0.1360(5) -0.29830(16) 0.0378(10) Uani 1 1 d . A 1
H10B H 1.1527 0.2016 -0.2845 0.045 Uiso 1 1 calc R A 1
C11B C 1.07311(16) 0.1363(4) -0.27961(14) 0.0294(9) Uani 1 1 d . A 1
C12B C 1.00056(17) -0.1639(5) -0.36226(15) 0.0373(10) Uani 1 1 d . A 1
H12B H 0.9637 -0.1265 -0.3541 0.045 Uiso 1 1 calc R A 1
C13B C 1.0090(2) -0.3147(5) -0.33734(17) 0.0541(13) Uani 1 1 d . A 1
H13D H 0.9805 -0.3824 -0.3518 0.081 Uiso 1 1 calc R A 1
H13E H 1.0063 -0.3055 -0.301 0.081 Uiso 1 1 calc R A 1
H13F H 1.0457 -0.3525 -0.3433 0.081 Uiso 1 1 calc R A 1
C14B C 0.9990(2) -0.1750(6) -0.41959(17) 0.0568(14) Uani 1 1 d . A 1
H14D H 0.9701 -0.2444 -0.432 0.085 Uiso 1 1 calc R A 1
H14E H 1.035 -0.2094 -0.4289 0.085 Uiso 1 1 calc R A 1
H14F H 0.991 -0.0784 -0.4346 0.085 Uiso 1 1 calc R A 1
C15B C 1.06100(17) 0.2389(4) -0.23746(16) 0.0391(11) Uani 1 1 d . A 1
H15B H 1.0198 0.2485 -0.2381 0.047 Uiso 1 1 calc R A 1
C16B C 1.0820(2) 0.1737(5) -0.18655(16) 0.0544(13) Uani 1 1 d . A 1
H16D H 1.0737 0.2412 -0.1596 0.082 Uiso 1 1 calc R A 1
H16E H 1.1221 0.1584 -0.1854 0.082 Uiso 1 1 calc R A 1
H16F H 1.0635 0.0798 -0.182 0.082 Uiso 1 1 calc R A 1
C17B C 1.0845(2) 0.3915(5) -0.2427(2) 0.0656(15) Uani 1 1 d . A 1
H17D H 1.0749 0.4525 -0.2146 0.098 Uiso 1 1 calc R A 1
H17E H 1.0691 0.4349 -0.2745 0.098 Uiso 1 1 calc R A 1
H17F H 1.1249 0.3856 -0.2424 0.098 Uiso 1 1 calc R A 1
C18B C 0.91007(14) -0.1779(4) -0.16877(14) 0.0288(9) Uani 1 1 d . A 1
C19B C 0.88989(17) -0.3210(5) -0.17394(16) 0.0383(10) Uani 1 1 d . A 1
C20B C 0.88257(19) -0.3990(5) -0.13045(19) 0.0523(13) Uani 1 1 d . A 1
H20B H 0.8686 -0.4962 -0.1331 0.063 Uiso 1 1 calc R A 1
C21B C 0.8952(2) -0.3388(5) -0.08338(19) 0.0549(14) Uani 1 1 d . A 1
H21B H 0.8888 -0.3932 -0.0541 0.066 Uiso 1 1 calc R A 1
C22B C 0.91710(18) -0.1992(5) -0.07891(16) 0.0443(11) Uani 1 1 d . A 1
H22B H 0.926 -0.1584 -0.0464 0.053 Uiso 1 1 calc R A 1
C23B C 0.92623(16) -0.1177(4) -0.12141(15) 0.0332(10) Uani 1 1 d . A 1
C24B C 0.8777(2) -0.3926(5) -0.22534(18) 0.0523(13) Uani 1 1 d . A 1
H24B H 0.8779 -0.3142 -0.2515 0.063 Uiso 1 1 calc R A 1
C25B C 0.9232(2) -0.5027(6) -0.2346(2) 0.0770(17) Uani 1 1 d . A 1
H25D H 0.9593 -0.4533 -0.2311 0.116 Uiso 1 1 calc R A 1
H25E H 0.9165 -0.5428 -0.2687 0.116 Uiso 1 1 calc R A 1
H25F H 0.9232 -0.5824 -0.21 0.116 Uiso 1 1 calc R A 1
C26B C 0.8219(2) -0.4674(8) -0.2314(3) 0.104(3) Uani 1 1 d . A 1
H26D H 0.816 -0.5103 -0.2652 0.155 Uiso 1 1 calc R A 1
H26E H 0.7927 -0.3955 -0.2269 0.155 Uiso 1 1 calc R A 1
H26F H 0.8207 -0.545 -0.2061 0.155 Uiso 1 1 calc R A 1
C27B C 0.95272(18) 0.0324(4) -0.11683(15) 0.0387(11) Uani 1 1 d . A 1
H27B H 0.9718 0.0491 -0.1481 0.046 Uiso 1 1 calc R A 1
C28B C 0.9963(2) 0.0456(5) -0.07250(19) 0.0606(14) Uani 1 1 d . A 1
H28D H 1.0123 0.1442 -0.0719 0.091 Uiso 1 1 calc R A 1
H28E H 1.0255 -0.027 -0.0759 0.091 Uiso 1 1 calc R A 1
H28F H 0.9792 0.028 -0.0411 0.091 Uiso 1 1 calc R A 1
C29B C 0.9104(2) 0.1534(5) -0.1141(2) 0.0669(16) Uani 1 1 d . A 1
H29D H 0.9293 0.2484 -0.1117 0.1 Uiso 1 1 calc R A 1
H29E H 0.89 0.1389 -0.0844 0.1 Uiso 1 1 calc R A 1
H29F H 0.8845 0.1514 -0.1445 0.1 Uiso 1 1 calc R A 1
N1C N 0.7183(3) -0.2101(7) -0.1550(3) 0.122(2) Uiso 1 1 d . C 1
C1C C 0.7313(3) -0.2377(8) -0.1146(3) 0.091(2) Uiso 1 1 d . C 1
C2C C 0.7488(4) -0.2680(10) -0.0617(4) 0.141(3) Uiso 1 1 d . C 1
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
Zn C30 1.955(5) . ?
Zn N2 1.960(3) . ?
Zn N1 1.967(3) . ?
N1 C1 1.327(5) . ?
N1 C6 1.439(5) . ?
N2 C3 1.324(5) . ?
N2 C18 1.451(4) . ?
C1 C2 1.392(5) . ?
C1 C4 1.518(5) . ?
C2 C3 1.413(5) . ?
C3 C5 1.502(5) . ?
C6 C11 1.400(6) . ?
C6 C7 1.411(6) . ?
C7 C8 1.393(6) . ?
C7 C12 1.518(6) . ?
C8 C9 1.373(7) . ?
C9 C10 1.359(7) . ?
C10 C11 1.387(6) . ?
C11 C15 1.512(6) . ?
C12 C14 1.501(7) . ?
C12 C13 1.529(7) . ?
C15 C17 1.534(7) . ?
C15 C16 1.534(7) . ?
C18 C19 1.399(5) . ?
C18 C23 1.403(5) . ?
C19 C20 1.404(5) . ?
C19 C24 1.520(5) . ?
C20 C21 1.380(6) . ?
C21 C22 1.377(6) . ?
C22 C23 1.399(5) . ?
C23 C27 1.516(6) . ?
C24 C26 1.520(6) . ?
C24 C25 1.521(6) . ?
C27 C29 1.499(7) . ?
C27 C28 1.513(7) . ?
C30 C31 1.389(8) . ?
N1B C1B 1.340(5) . ?
N1B C6B 1.426(5) . ?
N2B C3B 1.308(5) . ?
N2B C18B 1.432(5) . ?
C1B C2B 1.372(5) . ?
C1B C4B 1.496(5) . ?
C2B C3B 1.420(5) . ?
C3B C5B 1.517(5) . ?
C6B C7B 1.398(5) . ?
C6B C11B 1.405(5) . ?
C7B C8B 1.397(6) . ?
C7B C12B 1.515(5) . ?
C8B C9B 1.379(6) . ?
C9B C10B 1.374(6) . ?
C10B C11B 1.393(6) . ?
C11B C15B 1.512(5) . ?
C12B C14B 1.529(6) . ?
C12B C13B 1.534(6) . ?
C15B C17B 1.516(6) . ?
C15B C16B 1.527(6) . ?
C18B C19B 1.398(6) . ?
C18B C23B 1.400(5) . ?
C19B C20B 1.386(6) . ?
C19B C24B 1.523(6) . ?
C20B C21B 1.379(7) . ?
C21B C22B 1.382(6) . ?
C22B C23B 1.390(6) . ?
C23B C27B 1.514(6) . ?
C24B C26B 1.512(7) . ?
C24B C25B 1.529(7) . ?
C27B C29B 1.514(6) . ?
C27B C28B 1.517(6) . ?
N1C C1C 1.126(8) . ?
C1C C2C 1.462(11) . ?
