#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100129.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_8100129
loop_
_publ_author_name
'Amort, Christoph'
'Kopacka, Holger'
'Bildstein, Benno'
'Wurst, Klaus'
_publ_section_title
;
Crystal structure of bis[2-N-(2,5-diphenylpyrrol-1-yl)-amido-4-N-
(2,5-diphenylpyrrol-1-yl)imino-2-pent-3-en]-bis(?-hydroxo)dizinc(II) 
dichloromethane solvate, Zn₂(OH)₂(C₃₇H₃₁N₄)₂ · CH₂Cl₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_page_last               332
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C75 H66 Cl2 N8 O2 Zn2'
_chemical_formula_weight         1313.00
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.144(7)
_cell_length_b                   14.524(5)
_cell_length_c                   23.523(7)
_cell_measurement_temperature    218(2)
_cell_volume                     6536(4)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.334
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100129
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70703(3) 0.33331(4) 0.00645(2) 0.0331(2) Uani 1 8 f d D . .
O1 O 0.6960(2) 0.2002(3) -0.00811(17) 0.0543(11) Uani 1 8 f d D . .
H1O H 0.6588(13) 0.1637(17) -0.015(4) 0.13(4) Uiso 1 8 f d D . .
N1 N 0.6527(2) 0.4340(3) -0.04595(16) 0.0342(10) Uani 1 8 f d . . .
N2 N 0.6474(2) 0.4373(3) -0.10815(16) 0.0359(10) Uani 1 8 f d . . .
N3 N 0.6943(2) 0.3876(3) 0.08115(16) 0.0300(10) Uani 1 8 f d . . .
N4 N 0.7254(2) 0.3422(3) 0.13735(15) 0.0342(10) Uani 1 8 f d . . .
C1 C 0.6182(2) 0.5009(3) -0.0284(2) 0.0332(12) Uani 1 8 f d . . .
C2 C 0.6197(2) 0.5105(3) 0.0319(2) 0.0349(12) Uani 1 8 f d . . .
H2 H 0.5917 0.5584 0.0385 0.042 Uiso 1 8 f calc . . .
C3 C 0.6557(2) 0.4608(3) 0.0832(2) 0.0329(12) Uani 1 8 f d . . .
C4 C 0.5744(3) 0.5696(4) -0.0724(2) 0.0486(15) Uani 1 8 f d . . .
H4A H 0.6043 0.6174 -0.0797 0.073 Uiso 1 8 f calc R . .
H4B H 0.5403 0.5969 -0.0560 0.073 Uiso 1 8 f calc R . .
H4C H 0.5503 0.5386 -0.1097 0.073 Uiso 1 8 f calc R . .
C5 C 0.6477(3) 0.4934(4) 0.1421(2) 0.0451(14) Uani 1 8 f d . . .
H5A H 0.6419 0.4407 0.1653 0.068 Uiso 1 8 f calc R . .
H5B H 0.6071 0.5331 0.1341 0.068 Uiso 1 8 f calc R . .
H5C H 0.6892 0.5274 0.1644 0.068 Uiso 1 8 f calc R . .
C6 C 0.6832(3) 0.4979(4) -0.1336(2) 0.0407(13) Uani 1 8 f d . . .
C7 C 0.6651(3) 0.4727(4) -0.1940(2) 0.0543(16) Uani 1 8 f d . . .
H7 H 0.6815 0.5006 -0.2231 0.065 Uiso 1 8 f calc . . .
C8 C 0.6181(3) 0.3985(4) -0.2038(2) 0.0549(16) Uani 1 8 f d . . .
H8 H 0.5977 0.3687 -0.2406 0.066 Uiso 1 8 f calc . . .
C9 C 0.6067(3) 0.3766(4) -0.1507(2) 0.0401(13) Uani 1 8 f d . . .
C10 C 0.5577(3) 0.3084(4) -0.1411(2) 0.0433(14) Uani 1 8 f d . . .
C11 C 0.5138(3) 0.3252(4) -0.1073(3) 0.0640(18) Uani 1 8 f d . . .
H11 H 0.5185 0.3808 -0.0859 0.077 Uiso 1 8 f calc . . .
C12 C 0.4632(4) 0.2629(6) -0.1039(3) 0.079(2) Uani 1 8 f d . . .
H12 H 0.4337 0.2766 -0.0810 0.095 Uiso 1 8 f calc . . .
C13 C 0.4564(4) 0.1799(5) -0.1348(3) 0.077(2) Uani 1 8 f d . . .
H13 H 0.4221 0.1372 -0.1329 0.092 Uiso 1 8 f calc . . .
C14 C 0.4999(4) 0.1606(5) -0.1678(3) 0.082(2) Uani 1 8 f d . . .
H14 H 0.4957 0.1044 -0.1884 0.098 Uiso 1 8 f calc . . .
C15 C 0.5500(3) 0.2241(5) -0.1708(3) 0.0688(19) Uani 1 8 f d . . .
H15 H 0.5796 0.2100 -0.1935 0.083 Uiso 1 8 f calc . . .
C16 C 0.7267(3) 0.5769(4) -0.1040(2) 0.0469(15) Uani 1 8 f d . . .
C17 C 0.7241(3) 0.6577(5) -0.1370(3) 0.0693(19) Uani 1 8 f d . . .
H17 H 0.6961 0.6595 -0.1773 0.083 Uiso 1 8 f calc . . .
C18 C 0.7619(4) 0.7349(5) -0.1114(4) 0.081(2) Uani 1 8 f d . . .
H18 H 0.7594 0.7883 -0.1345 0.097 Uiso 1 8 f calc . . .
C19 C 0.8033(4) 0.7341(5) -0.0520(4) 0.074(2) Uani 1 8 f d . . .
H19 H 0.8286 0.7868 -0.0344 0.088 Uiso 1 8 f calc . . .
C20 C 0.8067(3) 0.6543(5) -0.0191(3) 0.0630(18) Uani 1 8 f d . . .
H20 H 0.8349 0.6527 0.0211 0.076 Uiso 1 8 f calc . . .
C21 C 0.7696(3) 0.5773(4) -0.0444(3) 0.0546(16) Uani 1 8 f d . . .
H21 H 0.7731 0.5237 -0.0212 0.066 Uiso 1 8 f calc . . .
C22 C 0.7818(3) 0.3747(4) 0.1844(2) 0.0393(13) Uani 1 8 f d . . .
C23 C 0.7886(3) 0.3134(4) 0.2307(2) 0.0512(15) Uani 1 8 f d . . .
H23 H 0.8215 0.3179 0.2690 0.061 Uiso 1 8 f calc . . .
C24 C 0.7386(3) 0.2433(4) 0.2116(2) 0.0492(15) Uani 1 8 f d . . .
H24 H 0.7337 0.1919 0.2343 0.059 Uiso 1 8 f calc . . .
C25 C 0.6981(3) 0.2627(3) 0.1537(2) 0.0351(13) Uani 1 8 f d . . .
C26 C 0.8228(3) 0.4562(4) 0.1824(2) 0.0447(14) Uani 1 8 f d . . .
C27 C 0.8477(3) 0.5105(4) 0.2341(3) 0.0637(18) Uani 1 8 f d . . .
H27 H 0.8348 0.4957 0.2681 0.076 Uiso 1 8 f calc . . .
C28 C 0.8902(4) 0.5840(5) 0.2362(4) 0.088(2) Uani 1 8 f d . . .
H28 H 0.9052 0.6197 0.2713 0.106 Uiso 1 8 f calc . . .
C29 C 0.9113(4) 0.6067(5) 0.1879(5) 0.094(3) Uani 1 8 f d . . .
H29 H 0.9408 0.6575 0.1899 0.113 Uiso 1 8 f calc . . .
C30 C 0.8885(4) 0.5534(6) 0.1356(4) 0.099(3) Uani 1 8 f d . . .
H30 H 0.9026 0.5686 0.1022 0.119 Uiso 1 8 f calc . . .
C31 C 0.8449(3) 0.4778(5) 0.1331(3) 0.075(2) Uani 1 8 f d . . .
H31 H 0.8303 0.4414 0.0984 0.090 Uiso 1 8 f calc . . .
C32 C 0.6379(3) 0.2107(4) 0.1148(2) 0.0368(13) Uani 1 8 f d . . .
C33 C 0.5746(3) 0.2518(4) 0.0839(3) 0.0501(15) Uani 1 8 f d . . .
H33 H 0.5702 0.3162 0.0848 0.060 Uiso 1 8 f calc . . .
C34 C 0.5180(3) 0.1990(5) 0.0519(3) 0.0674(19) Uani 1 8 f d . . .
H34 H 0.4749 0.2275 0.0325 0.081 Uiso 1 8 f calc . . .
C35 C 0.5244(4) 0.1058(5) 0.0484(3) 0.077(2) Uani 1 8 f d . . .
H35 H 0.4861 0.0702 0.0261 0.093 Uiso 1 8 f calc . . .
C36 C 0.5876(4) 0.0638(4) 0.0779(3) 0.075(2) Uani 1 8 f d . . .
H36 H 0.5922 -0.0003 0.0751 0.090 Uiso 1 8 f calc . . .
C37 C 0.6434(3) 0.1150(4) 0.1112(3) 0.0558(16) Uani 1 8 f d . . .
H37 H 0.6856 0.0856 0.1317 0.067 Uiso 1 8 f calc . . .
C38 C 0.5000 0.3995(6) 0.2500 0.067(3) Uani 1 4 e d S . .
H38A H 0.5338 0.4391 0.2785 0.080 Uiso 0.50 8 f calc P . .
H38B H 0.4662 0.4391 0.2215 0.080 Uiso 0.50 8 f calc P . .
Cl1 Cl 0.54401(9) 0.33115(12) 0.21123(7) 0.0731(5) Uani 1 8 f d . . .
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 O1 1.963(4) . ?
Zn1 O1 2.002(4) 7_655 ?
Zn1 N1 2.003(4) . ?
Zn1 N3 2.014(4) . ?
Zn1 Zn1 3.0453(13) 7_655 ?
O1 H1O 0.891(14) . ?
O1 Zn1 2.002(4) 7_655 ?
N1 C1 1.334(6) . ?
N1 N2 1.434(5) . ?
N2 C6 1.387(6) . ?
N2 C9 1.392(6) . ?
N3 C3 1.327(6) . ?
N3 N4 1.435(5) . ?
N4 C25 1.384(6) . ?
N4 C22 1.397(6) . ?
C1 C2 1.416(6) . ?
C1 C4 1.506(6) . ?
C2 C3 1.399(6) . ?
C3 C5 1.519(6) . ?
C6 C7 1.400(7) . ?
C6 C16 1.479(7) . ?
C7 C8 1.405(8) . ?
C8 C9 1.376(7) . ?
C9 C10 1.464(7) . ?
C10 C11 1.384(8) . ?
C10 C15 1.394(8) . ?
C11 C12 1.384(8) . ?
C12 C13 1.392(9) . ?
C13 C14 1.369(10) . ?
C14 C15 1.386(9) . ?
C16 C17 1.397(8) . ?
C16 C21 1.398(7) . ?
C17 C18 1.383(9) . ?
C18 C19 1.384(9) . ?
C19 C20 1.383(9) . ?
C20 C21 1.373(8) . ?
C22 C23 1.379(7) . ?
C22 C26 1.453(7) . ?
C23 C24 1.403(7) . ?
C24 C25 1.380(7) . ?
C25 C32 1.478(7) . ?
C26 C31 1.400(8) . ?
C26 C27 1.405(7) . ?
C27 C28 1.358(9) . ?
C28 C29 1.373(11) . ?
C29 C30 1.404(11) . ?
C30 C31 1.397(9) . ?
C32 C33 1.389(7) . ?
C32 C37 1.398(7) . ?
C33 C34 1.385(7) . ?
C34 C35 1.365(9) . ?
C35 C36 1.386(9) . ?
C36 C37 1.370(8) . ?
C38 Cl1 1.763(5) 2_655 ?
C38 Cl1 1.763(5) . ?
