#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:41:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178748 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100227.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_4100227
loop_
_publ_author_name
'Charette, André B.'
'Poulard, Cyril'
'Bélanger-Gariépy, Francine'
_publ_section_title
;
Structure of CHAR91
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H40 I2 O10 P2 Zn2'
_chemical_formula_sum            'C34 H40 I2 O10 P2 Zn2'
_chemical_formula_weight         1055.14
_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                 100.932(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8027(3)
_cell_length_b                   9.5376(3)
_cell_length_c                   21.8327(7)
_cell_measurement_temperature    220(2)
_cell_volume                     2004.19(11)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.748
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

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               4100227
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
I I 0.35793(19) 0.40021(17) 0.03785(7) 0.0954(9) Uani 1 1 d D . .
Zn Zn 0.2975(2) 0.0535(2) 0.03085(9) 0.0449(8) Uani 1 1 d D . .
P P 0.3904(5) -0.0294(5) -0.09633(18) 0.0438(12) Uani 1 1 d . . .
O1 O 0.3438(12) -0.0607(12) -0.0374(5) 0.050(3) Uani 1 1 d . . .
O2 O 0.3446(11) -0.1505(12) -0.1443(5) 0.049(3) Uani 1 1 d . . .
O3 O 0.3037(12) 0.1047(11) -0.1238(5) 0.051(3) Uani 1 1 d . . .
O4 O 0.4601(11) 0.0093(12) 0.0961(4) 0.049(3) Uani 1 1 d . . .
C1 C 0.2129(12) 0.2465(9) 0.0187(9) 0.082(6) Uani 1 1 d DU . .
H1A H 0.1449 0.2575 0.0460 0.098 Uiso 1 1 calc R . .
H1B H 0.1636 0.2562 -0.0245 0.098 Uiso 1 1 calc R . .
C21 C 0.2083(19) -0.226(2) -0.1486(9) 0.054(5) Uani 1 1 d . . .
C22 C 0.1994(19) -0.3236(19) -0.1058(8) 0.053(5) Uani 1 1 d . . .
H22 H 0.2731 -0.3417 -0.0723 0.063 Uiso 1 1 calc R . .
C23 C 0.076(2) -0.3966(19) -0.1134(10) 0.067(6) Uani 1 1 d . . .
H23 H 0.0678 -0.4718 -0.0865 0.081 Uiso 1 1 calc R . .
C24 C -0.032(2) -0.363(2) -0.1583(11) 0.074(6) Uani 1 1 d . . .
H24 H -0.1176 -0.4096 -0.1612 0.088 Uiso 1 1 calc R . .
C25 C -0.017(2) -0.257(2) -0.2006(9) 0.070(6) Uani 1 1 d . . .
H25 H -0.0902 -0.2352 -0.2336 0.085 Uiso 1 1 calc R . .
C26 C 0.107(2) -0.185(2) -0.1938(9) 0.061(5) Uani 1 1 d . . .
H26 H 0.1183 -0.1102 -0.2203 0.074 Uiso 1 1 calc R . .
C31 C 0.3391(16) 0.190(2) -0.1706(7) 0.047(5) Uani 1 1 d . . .
C32 C 0.333(2) 0.329(2) -0.1604(8) 0.066(6) Uani 1 1 d . . .
H32 H 0.3148 0.3635 -0.1225 0.079 Uiso 1 1 calc R . .
C33 C 0.355(2) 0.417(2) -0.2069(10) 0.074(6) Uani 1 1 d . . .
H33 H 0.3482 0.5139 -0.2004 0.089 Uiso 1 1 calc R . .
C34 C 0.388(2) 0.373(3) -0.2627(9) 0.063(6) Uani 1 1 d . . .
H34 H 0.4042 0.4359 -0.2936 0.076 Uiso 1 1 calc R . .
C35 C 0.3932(18) 0.231(3) -0.2698(9) 0.064(6) Uani 1 1 d . . .
H35 H 0.4170 0.1956 -0.3065 0.076 Uiso 1 1 calc R . .
C36 C 0.3654(17) 0.137(2) -0.2251(8) 0.049(5) Uani 1 1 d . . .
H36 H 0.3649 0.0395 -0.2322 0.058 Uiso 1 1 calc R . .
O11 O 0.1651(14) -0.0910(15) 0.0599(6) 0.073(4) Uani 1 1 d . . .
C12 C 0.078(2) -0.043(3) 0.1013(9) 0.074(6) Uani 1 1 d . . .
H12A H -0.0173 -0.0290 0.0792 0.089 Uiso 1 1 calc R . .
H12B H 0.1137 0.0439 0.1221 0.089 Uiso 1 1 calc R . .
C13 C 0.087(4) -0.161(4) 0.1466(15) 0.140(12) Uani 1 1 d . . .
H13A H 0.0010 -0.2157 0.1383 0.168 Uiso 1 1 calc R . .
H13B H 0.0997 -0.1238 0.1892 0.168 Uiso 1 1 calc R . .
C14 C 0.210(4) -0.252(3) 0.1392(12) 0.119(10) Uani 1 1 d . . .
H14A H 0.2956 -0.2209 0.1668 0.143 Uiso 1 1 calc R . .
H14B H 0.1934 -0.3508 0.1483 0.143 Uiso 1 1 calc R . .
C15 C 0.219(3) -0.233(2) 0.0724(13) 0.116(10) Uani 1 1 d . . .
H15A H 0.3157 -0.2399 0.0663 0.139 Uiso 1 1 calc R . .
H15B H 0.1624 -0.3019 0.0458 0.139 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I C1 . . 2.029(10) y
Zn O1 . . 1.967(11) y
Zn O4 . . 1.972(10) y
Zn C1 . . 2.016(9) y
Zn O11 . . 2.072(13) y
P O1 . . 1.475(11) y
P O4 . 3_655 1.477(12) y
P O2 . . 1.567(12) y
P O3 . . 1.589(12) y
O2 C21 . . 1.50(2) y
O3 C31 . . 1.402(19) y
O4 P . 3_655 1.477(12) y
C1 H1a . . 0.98 ?
C1 H1b . . 0.98 ?
C21 C26 . . 1.32(3) y
C21 C22 . . 1.34(2) y
C22 C23 . . 1.38(3) y
C22 H22 . . 0.94 ?
C23 C24 . . 1.34(3) y
C23 H23 . . 0.94 ?
C24 C25 . . 1.39(3) y
C24 H24 . . 0.94 ?
C25 C26 . . 1.37(3) y
C25 H25 . . 0.94 ?
C26 H26 . . 0.94 ?
C31 C32 . . 1.34(3) y
C31 C36 . . 1.36(2) y
C32 C33 . . 1.37(3) y
C32 H32 . . 0.94 ?
C33 C34 . . 1.38(3) y
C33 H33 . . 0.94 ?
C34 C35 . . 1.36(3) y
C34 H34 . . 0.94 ?
C35 C36 . . 1.39(3) y
C35 H35 . . 0.94 ?
C36 H36 . . 0.94 ?
O11 C12 . . 1.43(2) y
O11 C15 . . 1.46(2) y
C12 C13 . . 1.48(3) y
C12 H12a . . 0.98 ?
C12 H12b . . 0.98 ?
C13 C14 . . 1.53(4) y
C13 H13a . . 0.98 ?
C13 H13b . . 0.98 ?
C14 C15 . . 1.49(4) y
C14 H14a . . 0.98 ?
C14 H14b . . 0.98 ?
C15 H15a . . 0.98 ?
C15 H15b . . 0.98 ?
