#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100216.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_8100216
loop_
_publ_author_name
'Azap, Cengiz'
'Luger, Peter'
'Reißig, H.-U.'
'Wagner, Armin'
_publ_section_title
;
Crystal structure of 4,7,8-trimethoxy-3-hydroxyspiro[1-benzofuran-
2,2'-chromane] chloroform disolvate, C₁₉H₂₀O₆ · 2CHCl₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              495
_journal_page_last               496
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C19 H20 O6 &#x00B7; 2CHCl3'
_chemical_formula_sum            'C21 H22 Cl6 O6'
_chemical_formula_weight         583.09
_chemical_melting_point          429
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.50(3)
_cell_angle_beta                 99.64(3)
_cell_angle_gamma                107.38(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7170(17)
_cell_length_b                   10.135(2)
_cell_length_c                   15.358(3)
_cell_measurement_temperature    293
_cell_volume                     1242.8(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.558
_refine_diff_density_rms         0.101
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               8100216
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 0.2793(3) 0.8213(3) 0.67556(18) 1 2 i 0.0194(8) . .
O2 O Uani 0.2355(3) 0.6640(3) 0.53872(18) 1 2 i 0.0214(9) . .
O3 O Uani -0.0274(3) 0.8317(3) 0.49422(19) 1 2 i 0.0242(9) . .
O4 O Uani 0.2512(4) 1.0659(3) 0.42434(19) 1 2 i 0.0240(9) . .
O5 O Uani 0.4345(4) 0.5853(3) 0.4301(2) 1 2 i 0.0281(10) . .
O6 O Uani 0.5231(4) 0.9529(3) 0.81424(19) 1 2 i 0.0265(9) . .
C1 C Uani 0.1607(5) 0.7463(5) 0.5925(3) 1 2 i 0.0196(12) . .
C2 C Uani 0.0086(5) 0.6442(4) 0.6095(3) 1 2 i 0.0206(12) . .
C3 C Uani 0.0546(5) 0.5351(4) 0.6563(3) 1 2 i 0.0224(12) . .
C4 C Uani 0.1980(5) 0.6075(4) 0.7358(3) 1 2 i 0.0213(12) . .
C5 C Uani 0.2319(6) 0.5414(5) 0.8074(3) 1 2 i 0.0292(14) . .
C6 C Uani 0.3622(6) 0.6125(5) 0.8812(3) 1 2 i 0.0347(17) . .
C7 C Uani 0.4624(6) 0.7499(5) 0.8862(3) 1 2 i 0.0314(14) . .
C8 C Uani 0.4334(5) 0.8170(5) 0.8166(3) 1 2 i 0.0234(12) . .
C9 C Uani 0.3000(5) 0.7437(4) 0.7416(3) 1 2 i 0.0193(12) . .
C10 C Uani 0.1387(5) 0.8640(4) 0.5426(3) 1 2 i 0.0177(11) . .
C11 C Uani 0.2467(5) 0.8574(4) 0.4763(3) 1 2 i 0.0184(11) . .
C12 C Uani 0.2977(5) 0.9476(4) 0.4187(3) 1 2 i 0.0200(11) . .
C13 C Uani 0.3935(5) 0.9110(5) 0.3615(3) 1 2 i 0.0245(12) . .
C14 C Uani 0.4392(5) 0.7911(5) 0.3632(3) 1 2 i 0.0236(12) . .
C15 C Uani 0.3932(5) 0.7037(4) 0.4219(3) 1 2 i 0.0215(12) . .
C16 C Uani 0.2945(5) 0.7406(4) 0.4772(3) 1 2 i 0.0184(11) . .
C17 C Uani 0.3153(6) 1.1633(5) 0.3706(3) 1 2 i 0.0274(14) . .
C18 C Uani 0.5653(6) 0.5667(5) 0.3892(3) 1 2 i 0.0326(17) . .
C19 C Uani 0.6663(6) 1.0276(6) 0.8851(3) 1 2 i 0.0411(17) . .
Cl1 Cl Uani 0.60793(16) 0.75022(15) 0.13566(9) 1 2 i 0.0447(4) . .
Cl2 Cl Uani 0.8555(2) 1.00892(17) 0.12761(12) 1 2 i 0.0614(6) . .
Cl3 Cl Uani 0.9088(2) 0.86817(18) 0.27396(11) 1 2 i 0.0659(6) . .
C20 C Uani 0.7621(7) 0.9066(6) 0.1990(3) 1 2 i 0.0384(17) . .
Cl4 Cl Uani 0.2129(2) 0.3557(2) 0.20513(11) 1 2 i 0.0692(7) . .
Cl5 Cl Uani 0.0852(3) 0.2622(2) 0.01352(11) 1 2 i 0.0755(7) . .
Cl6 Cl Uani 0.1797(3) 0.5592(2) 0.1018(2) 1 2 i 0.1119(10) . .
C21 C Uani 0.0980(7) 0.3862(6) 0.1112(4) 1 2 i 0.046(2) . .
H2A H Uiso -0.07070 0.59590 0.55240 1 2 i 0.0250 calc R
H2B H Uiso -0.04240 0.69630 0.64740 1 2 i 0.0250 calc R
H3 H Uiso -0.07800 0.86460 0.52740 1 2 i 0.0360 calc R
H3A H Uiso -0.03930 0.48100 0.67660 1 2 i 0.0270 calc R
H3B H Uiso 0.08290 0.46960 0.61350 1 2 i 0.0270 calc R
H5 H Uiso 0.16570 0.44920 0.80480 1 2 i 0.0350 calc R
H6 H Uiso 0.38300 0.56790 0.92790 1 2 i 0.0420 calc R
H7 H Uiso 0.54940 0.79720 0.93650 1 2 i 0.0380 calc R
H10 H Uiso 0.17870 0.95730 0.58480 1 2 i 0.0210 calc R
H13 H Uiso 0.42740 0.96740 0.32170 1 2 i 0.0300 calc R
H14 H Uiso 0.50250 0.76860 0.32380 1 2 i 0.0290 calc R
H17A H Uiso 0.43250 1.18370 0.37960 1 2 i 0.0410 calc R
H17B H Uiso 0.29310 1.24980 0.38870 1 2 i 0.0410 calc R
H17C H Uiso 0.26340 1.12170 0.30770 1 2 i 0.0410 calc R
H18A H Uiso 0.53000 0.54910 0.32450 1 2 i 0.0480 calc R
H18B H Uiso 0.59260 0.48740 0.40520 1 2 i 0.0480 calc R
H18C H Uiso 0.66070 0.65100 0.41070 1 2 i 0.0480 calc R
H19A H Uiso 0.63380 1.05020 0.94090 1 2 i 0.0610 calc R
H19B H Uiso 0.72730 1.11370 0.87050 1 2 i 0.0610 calc R
H19C H Uiso 0.73450 0.96930 0.89180 1 2 i 0.0610 calc R
H20 H Uiso 0.71050 0.96240 0.23500 1 2 i 0.0460 calc R
H21 H Uiso -0.01410 0.37130 0.12000 1 2 i 0.0550 calc R
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C20 1.745(6) . . yes
Cl2 C20 1.764(6) . . yes
Cl3 C20 1.751(6) . . yes
Cl4 C21 1.740(6) . . yes
Cl5 C21 1.755(6) . . yes
Cl6 C21 1.725(6) . . yes
O1 C9 1.402(5) . . yes
O1 C1 1.429(5) . . yes
O2 C16 1.388(5) . . yes
O2 C1 1.443(5) . . yes
O3 C10 1.425(5) . . yes
O4 C12 1.370(5) . . yes
O4 C17 1.436(6) . . yes
O5 C18 1.435(6) . . yes
O5 C15 1.370(5) . . yes
O6 C8 1.376(6) . . yes
O6 C19 1.423(6) . . yes
O3 H3 0.8200 . . no
C1 C2 1.511(6) . . no
C1 C10 1.561(6) . . no
C2 C3 1.527(6) . . no
C3 C4 1.496(6) . . no
C4 C9 1.380(6) . . no
C4 C5 1.413(6) . . no
C5 C6 1.380(7) . . no
C6 C7 1.387(7) . . no
C7 C8 1.386(7) . . no
C8 C9 1.408(6) . . no
C10 C11 1.505(6) . . no
C11 C12 1.404(6) . . no
C11 C16 1.369(6) . . no
C12 C13 1.389(6) . . no
C13 C14 1.390(7) . . no
C14 C15 1.389(6) . . no
C15 C16 1.391(6) . . no
C2 H2A 0.9693 . . no
C2 H2B 0.9699 . . no
C3 H3B 0.9704 . . no
C3 H3A 0.9704 . . no
C5 H5 0.9304 . . no
C6 H6 0.9295 . . no
C7 H7 0.9306 . . no
C10 H10 0.9802 . . no
C13 H13 0.9288 . . no
C14 H14 0.9296 . . no
C17 H17A 0.9606 . . no
C17 H17B 0.9603 . . no
C17 H17C 0.9596 . . no
C18 H18C 0.9597 . . no
C18 H18A 0.9593 . . no
C18 H18B 0.9606 . . no
C19 H19C 0.9605 . . no
C19 H19A 0.9604 . . no
C19 H19B 0.9601 . . no
C20 H20 0.9797 . . no
C21 H21 0.9792 . . no
