#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100955.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_7100955
loop_
_publ_author_name
'Abraham Clearfield'
'Deyuan Kong'
_publ_section_title
;
Novel Copper Macrocyclic leaflet with
N-phosphonomethyl-18-crown-6
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b412209g
_journal_year                    2005
_chemical_formula_sum            'C24 H39 Cl Cu N3 O16 P'
_chemical_formula_weight         755.54
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 103.5900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2187(6)
_cell_length_b                   24.1485(17)
_cell_length_c                   17.1040(12)
_cell_measurement_temperature    110(2)
_cell_volume                     3299.6(4)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.521
_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/c'
_cod_database_code               7100955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.47262(13) 0.30738(5) 0.34415(7) 0.0503(3) Uani 1 1 d D . .
Cu1 Cu 0.03372(5) 0.605992(16) 0.02054(2) 0.02509(14) Uani 1 1 d . . .
P1 P 0.41996(11) 0.55846(4) 0.06947(5) 0.0270(2) Uani 1 1 d . . .
O1 O 0.8011(3) 0.45082(11) 0.27963(17) 0.0404(6) Uani 1 1 d . . .
O1W O 0.4039(4) 0.30826(13) 0.9962(2) 0.0517(8) Uani 1 1 d . . .
H1WA H 0.4116 0.3382 0.9851 0.063(17) Uiso 1 1 d R . .
H1WB H 0.4807 0.2852 0.9936 0.075 Uiso 1 1 d R . .
O2 O 1.0933(4) 0.50521(12) 0.37222(16) 0.0446(7) Uani 1 1 d . . .
O2WB O 0.7871(8) 0.5660(3) 0.3286(4) 0.0348(14) Uani 0.50 1 d P A 1
O2WA O 0.7501(10) 0.5472(3) 0.3603(5) 0.056(2) Uani 0.50 1 d P A 1
O3 O 1.0470(4) 0.59745(13) 0.47231(17) 0.0464(7) Uani 1 1 d . . .
O4 O 0.7536(4) 0.66192(12) 0.41907(17) 0.0478(7) Uani 1 1 d . . .
O5 O 0.4551(4) 0.60954(11) 0.33367(17) 0.0387(6) Uani 1 1 d . . .
O6 O 0.3007(3) 0.60468(9) 0.07168(15) 0.0294(6) Uani 1 1 d . . .
O7 O 0.3410(3) 0.50201(10) 0.04845(14) 0.0309(6) Uani 1 1 d . . .
O8 O 0.5391(3) 0.57522(11) 0.01467(15) 0.0355(6) Uani 1 1 d . . .
H8A H 0.5738 0.5466 -0.0041 0.053 Uiso 1 1 calc R . .
O9 O 0.5089(5) 0.30503(19) 0.2656(2) 0.0772(12) Uani 1 1 d . B .
O10 O 0.5234(16) 0.3623(3) 0.3670(7) 0.155(7) Uani 0.447(3) 1 d PD B 2
O11 O 0.3040(6) 0.3054(4) 0.3448(4) 0.0560(19) Uani 0.50 1 d PD B 2
O12 O 0.5632(9) 0.2756(3) 0.4105(5) 0.075(2) Uani 0.567(3) 1 d PD B 2
O10A O 0.3867(19) 0.3526(5) 0.3465(7) 0.280(8) Uani 0.553(3) 1 d PD B 3
O11A O 0.3855(18) 0.2583(5) 0.3406(7) 0.221(9) Uani 0.50 1 d PD B 3
O12A O 0.6155(9) 0.3025(5) 0.4037(5) 0.084(4) Uani 0.433(3) 1 d PD B 3
O13 O -0.0150(3) 0.54095(9) 0.08265(14) 0.0271(5) Uani 1 1 d . . .
O14 O 0.0237(3) 0.55156(9) -0.06741(14) 0.0282(5) Uani 1 1 d . . .
N1 N 0.5134(4) 0.51956(13) 0.23192(18) 0.0318(7) Uani 1 1 d . . .
N2 N 0.0103(3) 0.65890(11) 0.10644(17) 0.0253(6) Uani 1 1 d . . .
N3 N 0.0314(4) 0.66463(11) -0.06187(16) 0.0247(6) Uani 1 1 d . . .
C1 C 0.9683(5) 0.43602(18) 0.2760(3) 0.0462(10) Uani 1 1 d . . .
H1A H 1.0038 0.4583 0.2343 0.055 Uiso 1 1 calc R . .
H1B H 0.9730 0.3964 0.2620 0.055 Uiso 1 1 calc R . .
C2 C 1.0816(6) 0.44695(19) 0.3565(3) 0.0494(11) Uani 1 1 d . . .
H2A H 1.0376 0.4281 0.3986 0.059 Uiso 1 1 calc R . .
H2B H 1.1943 0.4319 0.3580 0.059 Uiso 1 1 calc R . .
C3 C 1.1980(6) 0.5166(3) 0.4507(3) 0.0627(14) Uani 1 1 d . . .
H3A H 1.3120 0.5020 0.4542 0.075 Uiso 1 1 calc R . .
H3B H 1.1519 0.4980 0.4924 0.075 Uiso 1 1 calc R . .
C4 C 1.2058(6) 0.5777(3) 0.4651(3) 0.0631(14) Uani 1 1 d . . .
H4A H 1.2913 0.5860 0.5150 0.076 Uiso 1 1 calc R . .
H4B H 1.2387 0.5966 0.4198 0.076 Uiso 1 1 calc R . .
C5 C 1.0399(7) 0.6566(2) 0.4804(3) 0.0645(15) Uani 1 1 d . . .
H5A H 1.0620 0.6746 0.4319 0.077 Uiso 1 1 calc R . .
H5B H 1.1275 0.6688 0.5275 0.077 Uiso 1 1 calc R . .
C6 C 0.8752(7) 0.67358(19) 0.4907(3) 0.0587(13) Uani 1 1 d . . .
H6A H 0.8483 0.6532 0.5363 0.070 Uiso 1 1 calc R . .
H6B H 0.8755 0.7137 0.5026 0.070 Uiso 1 1 calc R . .
C7 C 0.5884(7) 0.67763(18) 0.4270(3) 0.0555(12) Uani 1 1 d . . .
H7B H 0.5879 0.7173 0.4415 0.067 Uiso 1 1 calc R . .
H7C H 0.5579 0.6557 0.4703 0.067 Uiso 1 1 calc R . .
C8 C 0.4645(6) 0.66768(17) 0.3497(3) 0.0504(11) Uani 1 1 d . . .
H8B H 0.3533 0.6818 0.3532 0.061 Uiso 1 1 calc R . .
H8C H 0.4990 0.6875 0.3055 0.061 Uiso 1 1 calc R . .
C9 C 0.3330(5) 0.59679(19) 0.2625(2) 0.0445(10) Uani 1 1 d . . .
H9B H 0.3527 0.6191 0.2171 0.053 Uiso 1 1 calc R . .
H9C H 0.2198 0.6055 0.2698 0.053 Uiso 1 1 calc R . .
C10 C 0.3454(5) 0.53650(18) 0.2452(2) 0.0399(9) Uani 1 1 d . . .
H10A H 0.2578 0.5270 0.1966 0.048 Uiso 1 1 calc R . .
H10B H 0.3229 0.5149 0.2907 0.048 Uiso 1 1 calc R . .
C11 C 0.5131(5) 0.45767(16) 0.2204(3) 0.0404(9) Uani 1 1 d . . .
H11A H 0.4847 0.4396 0.2674 0.049 Uiso 1 1 calc R . .
H11B H 0.4251 0.4478 0.1722 0.049 Uiso 1 1 calc R . .
C12 C 0.6786(6) 0.43558(16) 0.2106(2) 0.0411(9) Uani 1 1 d . . .
H12A H 0.6736 0.3948 0.2051 0.049 Uiso 1 1 calc R . .
H12B H 0.7059 0.4514 0.1619 0.049 Uiso 1 1 calc R . .
C13 C 0.5660(5) 0.55265(15) 0.1681(2) 0.0314(8) Uani 1 1 d . . .
H13A H 0.6724 0.5702 0.1784 0.038 Uiso 1 1 calc R . .
C14 C 0.1084(4) 0.70408(14) 0.1198(2) 0.0276(7) Uani 1 1 d . . .
H14A H 0.1775 0.7120 0.0838 0.033 Uiso 1 1 calc R . .
C15 C 0.1134(4) 0.73939(14) 0.1833(2) 0.0275(7) Uani 1 1 d . . .
H15A H 0.1843 0.7710 0.1902 0.033 Uiso 1 1 calc R . .
C16 C 0.0148(4) 0.72902(14) 0.2376(2) 0.0253(7) Uani 1 1 d . . .
C17 C -0.0877(4) 0.68179(14) 0.2240(2) 0.0291(8) Uani 1 1 d . . .
H17A H -0.1578 0.6730 0.2592 0.035 Uiso 1 1 calc R . .
C18 C -0.0852(4) 0.64824(15) 0.1588(2) 0.0315(8) Uani 1 1 d . . .
H18A H -0.1541 0.6162 0.1506 0.038 Uiso 1 1 calc R . .
C19 C 0.0203(4) 0.76561(14) 0.3073(2) 0.0261(7) Uani 1 1 d . . .
C20 C 0.1684(4) 0.79168(14) 0.3463(2) 0.0282(7) Uani 1 1 d . . .
H20A H 0.2682 0.7860 0.3285 0.034 Uiso 1 1 calc R . .
C21 C 0.1690(4) 0.67422(14) -0.0888(2) 0.0286(8) Uani 1 1 d . . .
H21A H 0.2709 0.6570 -0.0623 0.043 Uiso 1 1 calc R . .
C22 C -0.1133(4) 0.68988(14) -0.0988(2) 0.0283(8) Uani 1 1 d . . .
H22A H -0.2111 0.6836 -0.0795 0.034 Uiso 1 1 calc R . .
C23 C -0.1221(4) 0.72459(14) -0.1641(2) 0.0291(8) Uani 1 1 d . . .
H23A H -0.2252 0.7417 -0.1893 0.044 Uiso 1 1 calc R . .
C24 C 0.0110(4) 0.50271(14) -0.0430(2) 0.0265(7) Uani 1 1 d . . .
H3C H 0.592(5) 0.5278(17) 0.280(3) 0.034(10) Uiso 1 1 d . . .
H2WA H 0.784(6) 0.586(2) 0.365(3) 0.046(14) Uiso 1 1 d . . .
H2WB H 0.876(11) 0.547(4) 0.346(5) 0.13(3) Uiso 1 1 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
Cl1 O10A 1.305(7) . ?
Cl1 O12A 1.367(7) . ?
Cl1 O11A 1.379(8) . ?
Cl1 O11 1.390(5) . ?
Cl1 O10 1.418(8) . ?
Cl1 O12 1.426(7) . ?
Cl1 O9 1.444(4) . ?
Cu1 O14 1.985(2) . ?
Cu1 O13 1.989(2) . ?
Cu1 N2 1.990(3) . ?
Cu1 N3 1.995(3) . ?
Cu1 O6 2.163(3) . ?
P1 O6 1.492(2) . ?
P1 O7 1.516(2) . ?
P1 O8 1.560(3) . ?
P1 C13 1.831(4) . ?
O1 C12 1.408(5) . ?
O1 C1 1.435(5) . ?
O2 C2 1.431(5) . ?
O2 C3 1.441(6) . ?
O2WB O2WA 0.818(9) . ?
O3 C4 1.422(6) . ?
O3 C5 1.438(6) . ?
O4 C6 1.416(6) . ?
O4 C7 1.446(6) . ?
O5 C9 1.417(5) . ?
O5 C8 1.429(5) . ?
O13 C24 1.258(4) 3_565 ?
O14 C24 1.264(4) . ?
N1 C13 1.496(5) . ?
N1 C10 1.507(5) . ?
N1 C11 1.507(5) . ?
N2 C14 1.344(4) . ?
N2 C18 1.348(5) . ?
N3 C21 1.338(5) . ?
N3 C22 1.353(4) . ?
C1 C2 1.493(7) . ?
C3 C4 1.494(8) . ?
C5 C6 1.464(8) . ?
C7 C8 1.487(7) . ?
C9 C10 1.494(6) . ?
C11 C12 1.506(6) . ?
C14 C15 1.374(5) . ?
C15 C16 1.390(5) . ?
C16 C17 1.404(5) . ?
C16 C19 1.476(5) . ?
C17 C18 1.382(5) . ?
C19 C23 1.391(5) 4_576 ?
C19 C20 1.393(5) . ?
C20 C21 1.381(5) 4_576 ?
C21 C20 1.381(5) 4_575 ?
C22 C23 1.385(5) . ?
C23 C19 1.391(5) 4_575 ?
C24 O13 1.258(4) 3_565 ?
C24 C24 1.529(7) 3_565 ?
