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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001357.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001357
loop_
_publ_author_name
'Stibrany, R. T.'
'Potenza, J. A.'
'Schugar, H. J.'
_publ_section_title
;
 Isostructural trigonal-bipyramidal CuII and nominally 1%
 CuII-doped ZnII complexes with N₅ ligation
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1561
_journal_page_last               1564
_journal_paper_doi               10.1107/S0108270193004275
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H28 Cl2 Cu1 N6 O8'
_chemical_formula_sum            'C16 H28 Cl2 Cu N6 O8'
_chemical_formula_weight         566.88
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.420(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.5490(10)
_cell_length_b                   9.2465(9)
_cell_length_c                   25.256(2)
_cell_volume                     2414.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.18
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      1.540(10)
_exptl_crystal_F_000             1172
_cod_data_source_file            st1040.cif
_cod_data_source_block           st1040_structure_1_of_2
_cod_original_cell_volume        2415.0(10)
_cod_original_formula_sum        'C16 H28 Cl2 Cu1 N6 O8'
_cod_database_code               2001357
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .28354(5) .18658(5) .10754(2)
Cl(1) .36980(10) .69930(10) .24331(5)
Cl(2) .20160(10) .7150(2) .01861(6)
O(1) .3045(5) .7896(6) .2735(2)
O(2) .5031(5) .7186(7) .2598(2)
O(3) .3382(6) .5571(5) .2536(2)
O(4) .3278(5) .7266(5) .1877(2)
O(5) .1246(8) .8293(9) .0040(5)
O(6) .1579(7) .5997(9) .0472(4)
O(7) .3227(7) .7540(10) .0459(3)
O(8) .2270(10) .6340(10) .9733(4)
N(1) .3143(4) .4000(4) .1333(2)
N(2) .1684(4) .1487(5) .0307(2)
N(3) .4047(3) .0139(4) .1391(2)
N(4) .4243(4) .2295(4) .0646(2)
N(5) .1442(3) .1458(4) .1471(2)
N(6) .0240(3) .0344(4) .1955(2)
C(1) .4363(5) .4478(5) .1205(2)
C(2) .4475(5) .3868(6) .0660(2)
C(3) .2396(6) .2079(7) .9901(2)
C(4) .3788(5) .1769(7) .0085(2)
C(5) .5093(5) .0028(6) .1086(2)
C(6) .5433(4) .1506(6) .0916(2)
C(7) .1401(4) .0427(5) .1823(2)
C(8) .9483(4) .1398(6) .1673(2)
C(9) .0239(5) .2083(5) .1383(2)
C(10) .9831(5) .9246(6) .2301(2)
C(11) .9145(4) .7995(5) .1976(2)
C(12) .9732(5) .7271(5) .1617(2)
C(13) .9080(5) .6103(6) .1312(2)
C(14) .7918(6) .5683(6) .1415(2)
C(15) .7352(5) .6400(7) .1775(3)
C(16) .7941(4) .7571(6) .2057(2)
H(N11) .3047 .4160 .1660
H(N12) .2497 .4546 .1171
H(N21) .0840 .1934 .0254
H(N22) .1552 .0543 .0257
H(N31) .3613 .9434 .1445
H(N32) .4366 .0286 .1733
H(1'1) .3047 .4160 .1660
H(1'2) .4433 .5547 .1172
H(2'1) .3887 .4434 .0352
H(2'2) .5273 .4160 .0586
H(3'1) .1953 .3066 .9883
H(3'2) .2207 .1680 .9512
H(4'1) .3906 .0547 .0137
H(4'2) .4434 .1953 .9863
H(5'1) .4453 .9434 .0840
H(5'2) .5566 .9434 .1191
H(6'1) .5863 .1239 .1239
H(6'2) .6113 .1660 .0723
H(7) .2227 .9707 .1914
H(8) .8613 .1660 .1680
H(9) .9993 .2916 .1152
H(10'1) .9258 .9688 .2507
H(10'2) .0568 .8892 .2550
H(12) .0589 .7540 .1571
H(13) .9707 .5820 .1055
H(14) .7500 .4707 .1172
H(15) .6485 .6107 .1830
H(16) .7500 .8320 .2266
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Cu N(2) 118.10(10)
N(1) Cu N(3) 123.80(10)
N(1) Cu N(4) 84.1(2)
N(1) Cu N(5) 96.3(2)
N(3) Cu N(5) 96.9(2)
N(4) Cu N(5) 178.4(2)
N(6) C(10) C(11) 111.9(3)
C(10) C(11) C(16) 119.4(3)
N(2) Cu N(3) 114.80(10)
N(2) Cu N(4) 83.80(10)
N(2) Cu N(5) 94.80(10)
N(3) Cu N(4) 84.1(2)
C(10) C(11) C(12) 120.1(4)
C(8) N(6) C(10) 126.6(3)
C(7) N(6) C(10) 125.8(3)
C(7) N(6) C(8) 107.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu N(1) 2.083(3)
Cu N(2) 2.105(3)
Cu N(3) 2.101(3)
Cu N(4) 2.043(3)
Cu N(5) 1.971(3)
Cl(1) O(1) 1.399(3)
Cl(1) O(2) 1.397(4)
Cl(1) O(3) 1.394(3)
Cl(1) O(4) 1.410(3)
Cl(2) O(5) 1.340(5)
Cl(2) O(6) 1.414(5)
Cl(2) O(7) 1.374(5)
Cl(2) O(8) 1.437(6)
C(5) C(6) 1.497(5)
C(10) C(11) 1.516(5)
C(11) C(16) 1.383(4)
C(13) C(14) 1.358(5)
C(15) C(16) 1.375(6)
C(1) C(2) 1.513(5)
N(1) C(1) 1.456(4)
N(2) C(3) 1.489(5)
N(3) C(5) 1.469(4)
N(4) C(2) 1.474(4)
N(4) C(4) 1.487(5)
N(4) C(6) 1.495(4)
N(5) C(7) 1.309(4)
N(5) C(9) 1.373(4)
N(6) C(7) 1.334(4)
N(6) C(8) 1.368(5)
N(6) C(10) 1.460(4)
C(3) C(4) 1.477(7)
C(8) C(9) 1.342(5)
C(11) C(12) 1.370(5)
C(12) C(13) 1.423(6)
C(14) C(15) 1.356(6)
