#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063003.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_4063003
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498201
_journal_year                    2004
_chemical_formula_moiety         'C70 H50 Cl4 N4 P2 S2 Zn'
_chemical_formula_sum            'C70 H50 Cl4 N4 P2 S2 Zn'
_chemical_formula_weight         1280.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.002(2)
_cell_angle_beta                 97.916(2)
_cell_angle_gamma                92.123(1)
_cell_formula_units_Z            2
_cell_length_a                   11.9579(3)
_cell_length_b                   12.3233(3)
_cell_length_c                   22.1029(5)
_cell_measurement_temperature    296.1
_cell_volume                     3091.4(1)
_exptl_crystal_density_diffrn    1.375
_cod_database_code               4063003
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 0.9090(1) 0.3935(1) 0.39375(6) 0.0438(4) Uani 1.00 1 d . . .
Cl1 Cl 0.279(1) 0.429(2) 0.1159(5) 0.54(1) Uani 1.00 1 d . . .
Cl2 Cl 0.277(1) 0.388(1) -0.0027(7) 0.41(1) Uani 1.00 1 d . . .
Cl3 Cl 0.7371(5) -0.1452(4) 0.2434(2) 0.137(2) Uani 1.00 1 d . . .
Cl4 Cl 0.5784(6) -0.0543(5) 0.3277(4) 0.213(4) Uani 1.00 1 d . . .
S1 S 0.7136(2) 0.2879(3) 0.3004(1) 0.0572(9) Uani 1.00 1 d . . .
S2 S 0.8974(4) 0.2813(4) -0.0234(2) 0.101(1) Uani 1.00 1 d . . .
P1 P 0.5587(2) 0.3100(2) 0.3176(1) 0.0460(8) Uani 1.00 1 d . . .
P2 P 0.7828(3) 0.2551(3) 0.0267(1) 0.069(1) Uani 1.00 1 d . . .
N1 N 0.9047(7) 0.5619(6) 0.4006(4) 0.042(2) Uani 1.00 1 d . . .
N2 N 0.8559(6) 0.4185(7) 0.4793(4) 0.039(2) Uani 1.00 1 d . . .
N3 N 0.9331(7) 0.2291(7) 0.3936(4) 0.044(3) Uani 1.00 1 d . . .
N4 N 0.9874(7) 0.3748(7) 0.3155(4) 0.043(3) Uani 1.00 1 d . . .
C1 C 0.9727(8) 0.1501(8) 0.3460(5) 0.042(3) Uani 1.00 1 d . . .
C2 C 0.952(1) 0.0394(9) 0.3527(5) 0.056(4) Uani 1.00 1 d . . .
C3 C 0.8952(9) 0.0513(9) 0.4032(5) 0.054(4) Uani 1.00 1 d . . .
C4 C 0.8865(8) 0.1719(8) 0.4300(5) 0.043(3) Uani 1.00 1 d . . .
C5 C 0.8362(8) 0.2211(8) 0.4832(5) 0.040(3) Uani 1.00 1 d . . .
C6 C 0.8278(8) 0.3371(9) 0.5074(5) 0.043(3) Uani 1.00 1 d . . .
C7 C 0.7932(8) 0.3932(9) 0.5683(5) 0.046(3) Uani 1.00 1 d . . .
C8 C 0.7998(8) 0.5047(9) 0.5757(4) 0.043(3) Uani 1.00 1 d . . .
C9 C 0.8355(8) 0.5208(8) 0.5194(5) 0.042(3) Uani 1.00 1 d . . .
C10 C 0.8417(8) 0.6249(8) 0.5045(5) 0.043(3) Uani 1.00 1 d . . .
C11 C 0.8702(8) 0.6433(8) 0.4501(5) 0.043(3) Uani 1.00 1 d . . .
C12 C 0.8680(9) 0.7482(9) 0.4344(5) 0.051(4) Uani 1.00 1 d . . .
C13 C 0.9030(9) 0.7326(8) 0.3775(5) 0.049(3) Uani 1.00 1 d . . .
C14 C 0.9292(8) 0.6155(8) 0.3576(5) 0.044(3) Uani 1.00 1 d . . .
C15 C 0.9793(8) 0.5688(8) 0.3041(5) 0.044(3) Uani 1.00 1 d . . .
C16 C 1.0074(8) 0.4546(9) 0.2850(5) 0.046(3) Uani 1.00 1 d . . .
C17 C 1.0693(9) 0.4075(9) 0.2332(5) 0.051(3) Uani 1.00 1 d . . .
C18 C 1.082(1) 0.300(1) 0.2332(5) 0.058(4) Uani 1.00 1 d . . .
C19 C 1.0307(8) 0.2784(9) 0.2839(5) 0.046(3) Uani 1.00 1 d . . .
C20 C 1.0217(9) 0.1747(9) 0.2979(5) 0.050(3) Uani 1.00 1 d . . .
C21 C 0.6587(9) 0.1494(8) 0.5147(4) 0.046(3) Uani 1.00 1 d . . .
C22 C 0.7764(8) 0.1448(8) 0.5136(4) 0.041(3) Uani 1.00 1 d . . .
C23 C 0.607(1) 0.084(1) 0.5467(5) 0.062(4) Uani 1.00 1 d . . .
C24 C 0.669(1) 0.015(1) 0.5756(6) 0.071(4) Uani 1.00 1 d . . .
C25 C 0.783(1) 0.008(1) 0.5734(6) 0.064(4) Uani 1.00 1 d . . .
C26 C 0.8349(9) 0.0736(9) 0.5426(5) 0.048(3) Uani 1.00 1 d . . .
C27 C 0.5881(8) 0.2208(9) 0.4837(5) 0.046(3) Uani 1.00 1 d . . .
C28 C 0.5993(8) 0.2303(8) 0.4234(5) 0.045(3) Uani 1.00 1 d . . .
C29 C 0.5370(8) 0.3014(9) 0.3953(5) 0.046(3) Uani 1.00 1 d . . .
C30 C 0.4599(9) 0.365(1) 0.4293(5) 0.059(4) Uani 1.00 1 d . . .
C31 C 0.4457(9) 0.355(1) 0.4873(5) 0.060(4) Uani 1.00 1 d . . .
C46 C 0.9560(9) 0.6281(8) 0.2021(5) 0.049(3) Uani 1.00 1 d . . .
C32 C 0.5084(9) 0.286(1) 0.5152(5) 0.055(4) Uani 1.00 1 d . . .
C33 C 0.5132(8) 0.4444(9) 0.3105(5) 0.048(3) Uani 1.00 1 d . . .
C50 C 1.097(1) 0.7269(9) 0.2878(5) 0.060(4) Uani 1.00 1 d . . .
C34 C 0.592(1) 0.540(1) 0.3287(5) 0.056(4) Uani 1.00 1 d . . .
C45 C 1.0097(9) 0.6424(8) 0.2636(5) 0.050(3) Uani 1.00 1 d . . .
C35 C 0.561(1) 0.643(1) 0.3230(6) 0.065(4) Uani 1.00 1 d . . .
C36 C 0.450(1) 0.655(1) 0.2999(7) 0.081(5) Uani 1.00 1 d . . .
C37 C 0.370(1) 0.563(1) 0.2835(7) 0.080(5) Uani 1.00 1 d . . .
C38 C 0.402(1) 0.461(1) 0.2898(6) 0.064(4) Uani 1.00 1 d . . .
C51 C 0.855(1) 0.544(1) 0.1724(5) 0.056(4) Uani 1.00 1 d . . .
C39 C 0.4579(9) 0.2061(9) 0.2609(5) 0.052(3) Uani 1.00 1 d . . .
C40 C 0.467(1) 0.177(2) 0.1972(7) 0.120(7) Uani 1.00 1 d . . .
C41 C 0.396(2) 0.095(2) 0.1522(9) 0.132(8) Uani 1.00 1 d . . .
C42 C 0.312(2) 0.039(1) 0.1714(9) 0.114(7) Uani 1.00 1 d . . .
C47 C 0.996(1) 0.693(1) 0.1669(5) 0.066(4) Uani 1.00 1 d . . .
C52 C 0.860(1) 0.4564(9) 0.1196(5) 0.057(4) Uani 1.00 1 d . . .
C53 C 0.766(1) 0.3765(9) 0.0910(5) 0.057(4) Uani 1.00 1 d . . .
C56 C 0.754(1) 0.556(1) 0.1978(5) 0.067(4) Uani 1.00 1 d . . .
C49 C 1.133(1) 0.792(1) 0.2532(6) 0.067(4) Uani 1.00 1 d . . .
C48 C 1.085(1) 0.777(1) 0.1927(6) 0.078(5) Uani 1.00 1 d . . .
C60 C 0.866(2) -0.024(2) 0.119(1) 0.126(9) Uani 1.00 1 d . . .
C44 C 0.373(1) 0.150(1) 0.2794(7) 0.077(5) Uani 1.00 1 d . . .
C55 C 0.662(1) 0.482(1) 0.1695(6) 0.070(4) Uani 1.00 1 d . . .
C57 C 0.812(1) 0.145(1) 0.0649(7) 0.078(5) Uani 1.00 1 d . . .
C43 C 0.299(1) 0.064(1) 0.2327(9) 0.097(6) Uani 1.00 1 d . . .
C54 C 0.665(1) 0.395(1) 0.1166(6) 0.068(4) Uani 1.00 1 d . . .
C68 C 0.561(1) 0.151(1) -0.0034(7) 0.090(6) Uani 1.00 1 d . . .
C63 C 0.644(1) 0.213(1) -0.0202(6) 0.080(5) Uani 1.00 1 d . . .
C62 C 0.800(1) 0.154(1) 0.1268(7) 0.089(5) Uani 1.00 1 d . . .
C65 C 0.504(2) 0.234(2) -0.108(1) 0.17(1) Uani 1.00 1 d . . .
C58 C 0.853(1) 0.047(1) 0.0299(9) 0.103(7) Uani 1.00 1 d . . .
C61 C 0.826(2) 0.067(2) 0.154(1) 0.112(8) Uani 1.00 1 d . . .
C64 C 0.611(2) 0.249(2) -0.0740(9) 0.129(8) Uani 1.00 1 d . . .
C70 C 0.663(2) -0.027(2) 0.274(1) 0.144(9) Uani 1.00 1 d . . .
C59 C 0.882(2) -0.038(2) 0.058(1) 0.139(9) Uani 1.00 1 d . . .
C66 C 0.426(2) 0.170(2) -0.088(1) 0.15(1) Uani 1.00 1 d . . .
C67 C 0.452(2) 0.130(2) -0.036(1) 0.116(7) Uani 1.00 1 d . . .
C69 C 0.187(3) 0.408(5) 0.053(2) 0.32(2) Uani 1.00 1 d . . .
H1 H 0.1239 0.3484 0.0444 1.1(5) Uiso 1.00 1 c . . .
H2 H 0.1375 0.4766 0.0501 0.3(1) Uiso 1.00 1 c . . .
H3 H 0.7126 0.0371 0.2939 0.6(2) Uiso 1.00 1 c . . .
H4 H 0.6126 -0.0122 0.2391 0.3(1) Uiso 1.00 1 c . . .
H5 H 0.6708 0.2881 -0.0897 0.10(5) Uiso 1.00 1 c . . .
H6 H 0.4819 0.2694 -0.1416 0.2(1) Uiso 1.00 1 c . . .
H7 H 0.3468 0.1589 -0.1114 0.06(2) Uiso 1.00 1 c . . .
H8 H 0.3951 0.0842 -0.0250 0.12(6) Uiso 1.00 1 c . . .
H9 H 0.5817 0.1220 0.0337 0.05(3) Uiso 1.00 1 c . . .
H10 H 0.8628 0.0388 -0.0141 0.10(5) Uiso 1.00 1 c . . .
H11 H 0.9095 -0.1091 0.0319 0.13(6) Uiso 1.00 1 c . . .
H12 H 0.8911 -0.0832 0.1408 0.14(6) Uiso 1.00 1 c . . .
H13 H 0.8119 0.0725 0.1971 0.3(1) Uiso 1.00 1 c . . .
H14 H 0.7670 0.2216 0.1522 0.10(4) Uiso 1.00 1 c . . .
H15 H 0.5961 0.3438 0.0954 0.08(4) Uiso 1.00 1 c . . .
H16 H 0.5911 0.4929 0.1870 0.11(5) Uiso 1.00 1 c . . .
H17 H 0.7498 0.6167 0.2359 0.07(3) Uiso 1.00 1 c . . .
H18 H 0.9320 0.4494 0.1019 0.07(4) Uiso 1.00 1 c . . .
H19 H 0.9581 0.6828 0.1223 0.04(2) Uiso 1.00 1 c . . .
H20 H 1.1125 0.8221 0.1663 0.06(2) Uiso 1.00 1 c . . .
H21 H 1.1954 0.8506 0.2728 0.04(2) Uiso 1.00 1 c . . .
H22 H 1.1333 0.7395 0.3316 0.07(4) Uiso 1.00 1 c . . .
H23 H 1.0960 0.4461 0.2044 0.03(2) Uiso 1.00 1 c . . .
H24 H 1.1183 0.2448 0.2034 0.11(5) Uiso 1.00 1 c . . .
H25 H 1.0556 0.1118 0.2715 0.07(3) Uiso 1.00 1 c . . .
H26 H 0.9725 -0.0309 0.3264 0.09(4) Uiso 1.00 1 c . . .
H27 H 0.8640 -0.0085 0.4183 0.03(2) Uiso 1.00 1 c . . .
H28 H 0.7692 0.3552 0.5979 0.05(3) Uiso 1.00 1 c . . .
H29 H 0.7834 0.5647 0.6119 0.02(2) Uiso 1.00 1 c . . .
H30 H 0.8234 0.6901 0.5370 0.03(2) Uiso 1.00 1 c . . .
H31 H 0.8438 0.8179 0.4601 0.09(4) Uiso 1.00 1 c . . .
H32 H 0.9091 0.7880 0.3548 0.06(3) Uiso 1.00 1 c . . .
H33 H 0.6533 0.1856 0.4002 0.02(2) Uiso 1.00 1 c . . .
H34 H 0.4134 0.4137 0.4102 0.10(4) Uiso 1.00 1 c . . .
H35 H 0.3930 0.4036 0.5110 0.04(2) Uiso 1.00 1 c . . .
H36 H 0.4957 0.2794 0.5567 0.04(2) Uiso 1.00 1 c . . .
H37 H 0.5257 0.0871 0.5479 0.05(2) Uiso 1.00 1 c . . .
H38 H 0.6315 -0.0290 0.5988 0.08(4) Uiso 1.00 1 c . . .
H39 H 0.8247 -0.0448 0.5918 0.06(3) Uiso 1.00 1 c . . .
H40 H 0.9169 0.0721 0.5418 0.05(3) Uiso 1.00 1 c . . .
H41 H 0.3644 0.1690 0.3244 0.06(3) Uiso 1.00 1 c . . .
H42 H 0.2385 0.0246 0.2447 0.10(4) Uiso 1.00 1 c . . .
H43 H 0.2578 -0.0214 0.1396 0.05(2) Uiso 1.00 1 c . . .
H44 H 0.4024 0.0795 0.1069 0.3(1) Uiso 1.00 1 c . . .
H45 H 0.5275 0.2140 0.1830 0.23(9) Uiso 1.00 1 c . . .
H46 H 0.3446 0.3971 0.2792 0.04(2) Uiso 1.00 1 c . . .
H47 H 0.2907 0.5723 0.2668 0.12(5) Uiso 1.00 1 c . . .
H48 H 0.4285 0.7298 0.2948 0.12(5) Uiso 1.00 1 c . . .
H49 H 0.6184 0.7075 0.3338 0.10(5) Uiso 1.00 1 c . . .
H50 H 0.6702 0.5304 0.3467 0.07(3) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.041(7) yes
Zn1 . N2 . 2.025(7) yes
Zn1 . N3 . 2.056(8) yes
Zn1 . N4 . 2.042(8) yes
Cl1 . C69 . 1.61(3) yes
Cl2 . C69 . 1.71(3) yes
Cl3 . C70 . 1.759(18) yes
Cl4 . C70 . 1.75(2) yes
S1 . P1 . 1.956(4) yes
S2 . P2 . 1.946(5) yes
P1 . C29 . 1.80(1) yes
P1 . C33 . 1.802(11) yes
P1 . C39 . 1.803(11) yes
P2 . C53 . 1.796(11) yes
P2 . C57 . 1.805(14) yes
P2 . C63 . 1.804(14) yes
N1 . C11 . 1.386(11) yes
N1 . C14 . 1.354(11) yes
N2 . C6 . 1.370(11) yes
N2 . C9 . 1.378(12) yes
N3 . C1 . 1.374(11) yes
N3 . C4 . 1.365(11) yes
N4 . C16 . 1.367(11) yes
N4 . C19 . 1.361(12) yes
C1 . C2 . 1.428(13) yes
C1 . C20 . 1.378(13) yes
C2 . C3 . 1.361(14) yes
C2 . H26 . 0.963(11) no
C3 . C4 . 1.453(13) yes
C3 . H27 . 0.97(1) no
C4 . C5 . 1.393(13) yes
C5 . C6 . 1.394(13) yes
C5 . C22 . 1.508(12) yes
C6 . C7 . 1.458(13) yes
C7 . C8 . 1.335(13) yes
C7 . H28 . 0.969(9) no
C8 . C9 . 1.432(13) yes
C8 . H29 . 0.976(9) no
C9 . C10 . 1.411(13) yes
C10 . C11 . 1.368(13) yes
C10 . H30 . 0.974(9) no
C11 . C12 . 1.428(13) yes
C12 . C13 . 1.346(13) yes
C12 . H31 . 0.97(1) no
C13 . C14 . 1.448(13) yes
C13 . H32 . 0.960(9) no
C14 . C15 . 1.391(13) yes
C15 . C16 . 1.421(13) yes
C15 . C45 . 1.508(13) yes
C16 . C17 . 1.448(13) yes
C17 . C18 . 1.340(14) yes
C17 . H23 . 0.97(1) no
C18 . C19 . 1.427(13) yes
C18 . H24 . 0.970(11) no
C19 . C20 . 1.399(13) yes
C20 . H25 . 0.97(1) no
C21 . C22 . 1.414(13) yes
C21 . C23 . 1.389(13) yes
C21 . C27 . 1.479(13) yes
C22 . C26 . 1.379(12) yes
C23 . C24 . 1.371(15) yes
C23 . H37 . 0.985(11) no
C24 . C25 . 1.371(16) yes
C24 . H38 . 0.976(11) no
C25 . C26 . 1.373(14) yes
C25 . H39 . 0.982(11) no
C26 . H40 . 0.98(1) no
C27 . C28 . 1.395(13) yes
C27 . C32 . 1.400(13) yes
C28 . C29 . 1.389(13) yes
C28 . H33 . 0.972(9) no
C29 . C30 . 1.394(13) yes
C30 . C31 . 1.351(14) yes
C30 . H34 . 0.976(11) no
C31 . C32 . 1.376(14) yes
C31 . H35 . 0.99(1) no
C46 . C45 . 1.382(13) yes
C46 . C51 . 1.511(14) yes
C46 . C47 . 1.379(14) yes
C32 . H36 . 0.97(1) no
C33 . C34 . 1.409(14) yes
C33 . C38 . 1.383(14) yes
C50 . C45 . 1.383(14) yes
C50 . C49 . 1.350(14) yes
C50 . H22 . 0.975(11) no
C34 . C35 . 1.376(15) yes
C34 . H50 . 0.989(12) no
C35 . C36 . 1.382(17) yes
C35 . H49 . 0.981(12) no
C36 . C37 . 1.393(18) yes
C36 . H48 . 0.994(14) no
C37 . C38 . 1.362(16) yes
C37 . H47 . 0.990(14) no
C38 . H46 . 0.988(12) no
C51 . C52 . 1.361(14) yes
C51 . C56 . 1.402(15) yes
C39 . C40 . 1.375(17) yes
C39 . C44 . 1.379(15) yes
C40 . C41 . 1.38(2) yes
C40 . H45 . 0.973(17) no
C41 . C42 . 1.37(2) yes
C41 . H44 . 0.982(19) no
C42 . C43 . 1.34(2) yes
C42 . H43 . 1.011(16) no
C47 . C48 . 1.389(16) yes
C47 . H19 . 1.001(11) no
C52 . C53 . 1.418(15) yes
C52 . H18 . 0.988(11) no
C53 . C54 . 1.403(15) yes
C56 . C55 . 1.361(16) yes
C56 . H17 . 0.968(11) no
C49 . C48 . 1.342(16) yes
C49 . H21 . 0.979(11) no
C48 . H20 . 0.991(11) no
C60 . C61 . 1.32(3) yes
C60 . C59 . 1.36(3) yes
C60 . H12 . 1.01(2) no
C44 . C43 . 1.430(18) yes
C44 . H41 . 0.977(14) no
C55 . C54 . 1.361(15) yes
C55 . H16 . 0.977(12) no
C57 . C62 . 1.372(17) yes
C57 . C58 . 1.387(18) yes
C43 . H42 . 0.963(15) no
C54 . H15 . 0.994(12) no
C68 . C63 . 1.384(18) yes
C68 . C67 . 1.38(2) yes
C68 . H9 . 0.985(15) no
C63 . C64 . 1.40(2) yes
C62 . C61 . 1.39(2) yes
C62 . H14 . 0.997(16) no
C65 . C64 . 1.37(2) yes
C65 . C66 . 1.39(3) yes
C65 . H6 . 0.98(2) no
C58 . C59 . 1.39(2) yes
C58 . H10 . 0.973(18) no
C61 . H13 . 0.98(2) no
C64 . H5 . 0.995(19) no
C70 . H3 . 0.93(3) no
C70 . H4 . 0.98(3) no
C59 . H11 . 0.998(19) no
C66 . C67 . 1.36(2) yes
C66 . H7 . 1.002(19) no
C67 . H8 . 0.97(2) no
C69 . H1 . 1.00(5) no
C69 . H2 . 1.06(4) no
