#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:31:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180303 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/17/7151718.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_7151718
loop_
_publ_author_name
'Raffa, Guillaume'
'Belot, Sébastien'
'Balme, Geneviève'
'Monteiro, Nuno'
_publ_section_title
;
 Iodocyclization versus diiodination in the reaction of
 3-alkynyl-4-methoxycoumarins with iodine: Synthesis of
 3-iodofuro[2,3-b]chromones.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1474
_journal_page_last               1478
_journal_paper_doi               10.1039/C0OB00935K
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C18 H12 I2 O3'
_chemical_formula_sum            'C18 H12 I2 O3'
_chemical_formula_weight         530.08
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 107.820(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6185(3)
_cell_length_b                   14.0017(3)
_cell_length_c                   14.1965(3)
_cell_measurement_reflns_used    22776
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1870
_cell_measurement_theta_min      2.9037
_cell_volume                     3523.34(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 15.9897
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48398
_diffrn_reflns_theta_full        26.617
_diffrn_reflns_theta_max         29.250
_diffrn_reflns_theta_min         2.909
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.0010108
_refine_ls_shift/su_mean         0.0000388
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.02P)² + 8.27P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0755
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0755
_reflns_limit_h_max              24
_reflns_limit_h_min              -25
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6820
_reflns_number_total             8663
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.52
_oxford_diffrn_Wilson_scale      0.95
_oxford_refine_ls_r_factor_ref   0.0487
_oxford_refine_ls_scale          1.406(3)
_oxford_reflns_number_all        8663
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            C0OB00935K.TXT
_cod_data_source_block           3a
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7151718
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 12,X'S) H ( 123,X'S) H ( 122,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 21,X'S) H ( 211,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 27,X'S) H ( 271,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 31,X'S) H ( 311,X'S)
RIDE C ( 41,X'S) H ( 411,X'S) H ( 413,X'S) H ( 412,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
DISTANCE 1.400000 , 0.0010000 = C(18) TO C(23)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
I1 I 0.813302(17) -0.06559(2) 0.45619(2) 0.0599 1.0000 Uani . . . . . .
C2 C 0.7755(2) -0.1428(3) 0.5598(3) 0.0556 1.0000 Uani . . . . . .
C3 C 0.8264(2) -0.1757(3) 0.6375(3) 0.0545 1.0000 Uani . . . . . .
I4 I 0.788789(17) -0.25467(2) 0.74486(2) 0.0669 1.0000 Uani . . . . . .
C5 C 0.9096(2) -0.1718(3) 0.6625(3) 0.0440 1.0000 Uani . . . . . .
C6 C 0.9424(2) -0.2613(3) 0.6440(3) 0.0474 1.0000 Uani . . . . . .
O7 O 1.01928(15) -0.26743(18) 0.6649(2) 0.0498 1.0000 Uani . . . . . .
C8 C 1.0648(2) -0.1896(3) 0.6963(3) 0.0433 1.0000 Uani . . . . . .
C9 C 1.0359(2) -0.1033(3) 0.7153(3) 0.0444 1.0000 Uani . . . . . .
C10 C 0.9553(2) -0.0963(3) 0.6995(3) 0.0449 1.0000 Uani . . . . . .
O11 O 0.93596(17) -0.0101(2) 0.7235(3) 0.0664 1.0000 Uani . . . . . .
C12 C 0.8680(3) 0.0090(4) 0.7461(4) 0.0761 1.0000 Uani . . . . . .
H123 H 0.8753 0.0649 0.7857 0.1137 1.0000 Uiso R . . . . .
H122 H 0.8565 -0.0438 0.7814 0.1138 1.0000 Uiso R . . . . .
H121 H 0.8275 0.0188 0.6856 0.1139 1.0000 Uiso R . . . . .
C13 C 1.0868(2) -0.0278(3) 0.7509(3) 0.0552 1.0000 Uani . . . . . .
C14 C 1.1621(3) -0.0402(3) 0.7647(3) 0.0604 1.0000 Uani . . . . . .
C15 C 1.1896(2) -0.1270(3) 0.7440(3) 0.0593 1.0000 Uani . . . . . .
C16 C 1.1410(2) -0.2023(3) 0.7100(3) 0.0544 1.0000 Uani . . . . . .
H161 H 1.1583 -0.2604 0.6952 0.0653 1.0000 Uiso R . . . . .
H151 H 1.2409 -0.1343 0.7529 0.0713 1.0000 Uiso R . . . . .
H141 H 1.1948 0.0101 0.7893 0.0721 1.0000 Uiso R . . . . .
H131 H 1.0684 0.0299 0.7655 0.0656 1.0000 Uiso R . . . . .
O17 O 0.90708(17) -0.3323(2) 0.6115(2) 0.0642 1.0000 Uani . . . . . .
C18 C 0.6923(2) -0.1512(3) 0.5364(3) 0.0609 1.0000 Uani D . . . . .
C19 C 0.6518(3) -0.0792(5) 0.5563(5) 0.0964 1.0000 Uani . . . . . .
C20 C 0.5755(4) -0.0878(7) 0.5396(6) 0.1286 1.0000 Uani . . . . . .
C21 C 0.5390(3) -0.1697(7) 0.4999(5) 0.1107 1.0000 Uani . . . . . .
C22 C 0.5779(3) -0.2411(6) 0.4782(6) 0.1174 1.0000 Uani . . . . . .
C23 C 0.6547(3) -0.2349(3) 0.4953(6) 0.1059 1.0000 Uani D . . . . .
H231 H 0.6819 -0.2846 0.4798 0.1272 1.0000 Uiso R . . . . .
H221 H 0.5534 -0.2966 0.4505 0.1412 1.0000 Uiso R . . . . .
H211 H 0.4875 -0.1753 0.4883 0.1330 1.0000 Uiso R . . . . .
H201 H 0.5483 -0.0383 0.5564 0.1540 1.0000 Uiso R . . . . .
H191 H 0.6765 -0.0226 0.5814 0.1161 1.0000 Uiso R . . . . .
I24 I 0.661338(16) 0.34657(2) 0.23101(2) 0.0642 1.0000 Uani . . . . . .
C25 C 0.6176(2) 0.3985(3) 0.3427(3) 0.0579 1.0000 Uani . . . . . .
C26 C 0.5411(2) 0.4429(4) 0.3010(3) 0.0601 1.0000 Uani . . . . . .
C27 C 0.5335(3) 0.5352(4) 0.2713(5) 0.0942 1.0000 Uani . . . . . .
C28 C 0.4629(4) 0.5745(5) 0.2240(5) 0.1030 1.0000 Uani . . . . . .
C29 C 0.4014(3) 0.5223(6) 0.2087(4) 0.0905 1.0000 Uani . . . . . .
C30 C 0.4059(3) 0.4310(6) 0.2402(5) 0.0965 1.0000 Uani . . . . . .
C31 C 0.4766(3) 0.3902(4) 0.2881(4) 0.0852 1.0000 Uani . . . . . .
H311 H 0.4798 0.3272 0.3109 0.1019 1.0000 Uiso R . . . . .
H301 H 0.3626 0.3951 0.2296 0.1160 1.0000 Uiso R . . . . .
H291 H 0.3544 0.5487 0.1754 0.1090 1.0000 Uiso R . . . . .
H281 H 0.4590 0.6370 0.2022 0.1243 1.0000 Uiso R . . . . .
H271 H 0.5762 0.5730 0.2834 0.1130 1.0000 Uiso R . . . . .
C32 C 0.6574(2) 0.3893(3) 0.4343(3) 0.0582 1.0000 Uani . . . . . .
I33 I 0.609512(17) 0.43616(3) 0.54628(2) 0.0725 1.0000 Uani . . . . . .
C34 C 0.7329(2) 0.3453(3) 0.4733(3) 0.0501 1.0000 Uani . . . . . .
C35 C 0.7315(2) 0.2463(3) 0.5073(3) 0.0594 1.0000 Uani . . . . . .
O36 O 0.79824(17) 0.1990(2) 0.5420(2) 0.0640 1.0000 Uani . . . . . .
C37 C 0.8655(2) 0.2409(3) 0.5462(3) 0.0515 1.0000 Uani . . . . . .
C38 C 0.8697(2) 0.3341(3) 0.5188(3) 0.0469 1.0000 Uani . . . . . .
C39 C 0.7998(2) 0.3873(3) 0.4809(3) 0.0464 1.0000 Uani . . . . . .
O40 O 0.81202(17) 0.4761(2) 0.4545(3) 0.0718 1.0000 Uani . . . . . .
C41 C 0.7631(3) 0.5534(3) 0.4524(4) 0.0779 1.0000 Uani . . . . . .
H411 H 0.7916 0.6118 0.4610 0.1167 1.0000 Uiso R . . . . .
H413 H 0.7416 0.5465 0.5049 0.1172 1.0000 Uiso R . . . . .
H412 H 0.7243 0.5546 0.3906 0.1170 1.0000 Uiso R . . . . .
C42 C 0.9412(2) 0.3731(4) 0.5280(3) 0.0591 1.0000 Uani . . . . . .
C43 C 1.0039(2) 0.3172(5) 0.5618(3) 0.0720 1.0000 Uani . . . . . .
C44 C 0.9981(3) 0.2236(5) 0.5868(4) 0.0761 1.0000 Uani . . . . . .
C45 C 0.9297(3) 0.1846(4) 0.5795(3) 0.0696 1.0000 Uani . . . . . .
H451 H 0.9250 0.1213 0.5963 0.0830 1.0000 Uiso R . . . . .
H441 H 1.0412 0.1863 0.6090 0.0909 1.0000 Uiso R . . . . .
H431 H 1.0509 0.3428 0.5674 0.0859 1.0000 Uiso R . . . . .
H421 H 0.9447 0.4366 0.5118 0.0709 1.0000 Uiso R . . . . .
O46 O 0.6752(2) 0.2034(3) 0.5067(3) 0.0884 1.0000 Uani . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 . C2 . C3 . 117.4(3) yes
I1 . C2 . C18 . 115.6(3) yes
C3 . C2 . C18 . 127.0(4) yes
C2 . C3 . I4 . 118.0(3) yes
C2 . C3 . C5 . 128.9(4) yes
I4 . C3 . C5 . 113.0(3) yes
C3 . C5 . C6 . 113.0(3) yes
C3 . C5 . C10 . 127.4(4) yes
C6 . C5 . C10 . 119.6(3) yes
C5 . C6 . O7 . 118.8(3) yes
C5 . C6 . O17 . 124.8(4) yes
O7 . C6 . O17 . 116.3(4) yes
C6 . O7 . C8 . 121.4(3) yes
O7 . C8 . C9 . 121.3(3) yes
O7 . C8 . C16 . 116.7(3) yes
C9 . C8 . C16 . 121.9(4) yes
C8 . C9 . C10 . 118.4(3) yes
C8 . C9 . C13 . 117.8(4) yes
C10 . C9 . C13 . 123.8(4) yes
C9 . C10 . C5 . 120.2(3) yes
C9 . C10 . O11 . 111.7(3) yes
C5 . C10 . O11 . 128.1(4) yes
C10 . O11 . C12 . 123.8(3) yes
O11 . C12 . H123 . 108.2 no
O11 . C12 . H122 . 109.3 no
H123 . C12 . H122 . 110.0 no
O11 . C12 . H121 . 109.4 no
H123 . C12 . H121 . 110.0 no
H122 . C12 . H121 . 109.8 no
C9 . C13 . C14 . 120.4(4) yes
C9 . C13 . H131 . 118.8 no
C14 . C13 . H131 . 120.8 no
C13 . C14 . C15 . 120.7(4) yes
C13 . C14 . H141 . 119.0 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 120.1(4) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 120.1 no
C8 . C16 . C15 . 119.1(4) yes
C8 . C16 . H161 . 119.7 no
C15 . C16 . H161 . 121.1 no
C2 . C18 . C19 . 120.6(4) yes
C2 . C18 . C23 . 120.9(4) yes
C19 . C18 . C23 . 118.4(5) yes
C18 . C19 . C20 . 121.1(6) yes
C18 . C19 . H191 . 118.6 no
C20 . C19 . H191 . 120.3 no
C19 . C20 . C21 . 120.3(6) yes
C19 . C20 . H201 . 120.3 no
C21 . C20 . H201 . 119.4 no
C20 . C21 . C22 . 119.5(6) yes
C20 . C21 . H211 . 120.2 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 121.5(6) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 118.6 no
C18 . C23 . C22 . 119.1(5) yes
C18 . C23 . H231 . 119.2 no
C22 . C23 . H231 . 121.6 no
I24 . C25 . C26 . 112.5(3) yes
I24 . C25 . C32 . 119.0(3) yes
C26 . C25 . C32 . 128.5(4) yes
C25 . C26 . C27 . 121.1(4) yes
C25 . C26 . C31 . 121.0(5) yes
C27 . C26 . C31 . 117.9(5) yes
C26 . C27 . C28 . 121.4(6) yes
C26 . C27 . H271 . 119.1 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 120.3(6) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 119.5 no
C28 . C29 . C30 . 120.4(5) yes
C28 . C29 . H291 . 119.8 no
C30 . C29 . H291 . 119.7 no
C29 . C30 . C31 . 120.1(6) yes
C29 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C26 . 119.8(6) yes
C30 . C31 . H311 . 120.2 no
C26 . C31 . H311 . 120.0 no
C25 . C32 . I33 . 118.3(3) yes
C25 . C32 . C34 . 127.3(4) yes
I33 . C32 . C34 . 114.3(3) yes
C32 . C34 . C35 . 113.9(4) yes
C32 . C34 . C39 . 126.5(4) yes
C35 . C34 . C39 . 119.5(4) yes
C34 . C35 . O36 . 118.1(4) yes
C34 . C35 . O46 . 124.7(4) yes
O36 . C35 . O46 . 117.2(4) yes
C35 . O36 . C37 . 122.0(3) yes
O36 . C37 . C38 . 121.8(3) yes
O36 . C37 . C45 . 116.9(4) yes
C38 . C37 . C45 . 121.4(4) yes
C37 . C38 . C39 . 118.2(4) yes
C37 . C38 . C42 . 118.5(4) yes
C39 . C38 . C42 . 123.3(4) yes
C38 . C39 . C34 . 120.3(4) yes
C38 . C39 . O40 . 111.8(3) yes
C34 . C39 . O40 . 127.8(4) yes
C39 . O40 . C41 . 123.8(3) yes
O40 . C41 . H411 . 108.7 no
O40 . C41 . H413 . 109.2 no
H411 . C41 . H413 . 109.5 no
O40 . C41 . H412 . 109.7 no
H411 . C41 . H412 . 109.7 no
H413 . C41 . H412 . 110.0 no
C38 . C42 . C43 . 119.5(5) yes
C38 . C42 . H421 . 119.1 no
C43 . C42 . H421 . 121.4 no
C42 . C43 . C44 . 120.9(5) yes
C42 . C43 . H431 . 119.4 no
C44 . C43 . H431 . 119.7 no
C43 . C44 . C45 . 120.6(4) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 119.5 no
C37 . C45 . C44 . 119.1(5) yes
C37 . C45 . H451 . 119.5 no
C44 . C45 . H451 . 121.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 . C2 . 2.112(4) yes
C2 . C3 . 1.300(6) yes
C2 . C18 . 1.486(6) yes
C3 . I4 . 2.166(4) yes
C3 . C5 . 1.481(5) yes
C5 . C6 . 1.453(5) yes
C5 . C10 . 1.358(5) yes
C6 . O7 . 1.372(5) yes
C6 . O17 . 1.202(4) yes
O7 . C8 . 1.368(4) yes
C8 . C9 . 1.383(5) yes
C8 . C16 . 1.384(5) yes
C9 . C10 . 1.450(5) yes
C9 . C13 . 1.407(5) yes
C10 . O11 . 1.333(5) yes
O11 . C12 . 1.423(5) yes
C12 . H123 . 0.948 no
C12 . H122 . 0.954 no
C12 . H121 . 0.964 no
C13 . C14 . 1.366(6) yes
C13 . H131 . 0.925 no
C14 . C15 . 1.385(7) yes
C14 . H141 . 0.926 no
C15 . C16 . 1.376(6) yes
C15 . H151 . 0.931 no
C16 . H161 . 0.923 no
C18 . C19 . 1.339(7) yes
C18 . C23 . 1.398(7) yes
C19 . C20 . 1.372(9) yes
C19 . H191 . 0.931 no
C20 . C21 . 1.363(10) yes
C20 . H201 . 0.932 no
C21 . C22 . 1.325(10) yes
C21 . H211 . 0.927 no
C22 . C23 . 1.377(8) yes
C22 . H221 . 0.925 no
C23 . H231 . 0.926 no
I24 . C25 . 2.120(4) yes
C25 . C26 . 1.499(6) yes
C25 . C32 . 1.292(6) yes
C26 . C27 . 1.353(7) yes
C26 . C31 . 1.374(7) yes
C27 . C28 . 1.392(7) yes
C27 . H271 . 0.926 no
C28 . C29 . 1.320(9) yes
C28 . H281 . 0.924 no
C29 . C30 . 1.348(9) yes
C29 . H291 . 0.934 no
C30 . C31 . 1.405(7) yes
C30 . H301 . 0.923 no
C31 . H311 . 0.935 no
C32 . I33 . 2.150(4) yes
C32 . C34 . 1.479(5) yes
C34 . C35 . 1.470(6) yes
C34 . C39 . 1.352(5) yes
C35 . O36 . 1.360(5) yes
C35 . O46 . 1.206(5) yes
O36 . C37 . 1.369(5) yes
C37 . C38 . 1.369(6) yes
C37 . C45 . 1.388(6) yes
C38 . C39 . 1.452(5) yes
C38 . C42 . 1.409(5) yes
C39 . O40 . 1.338(5) yes
O40 . C41 . 1.409(5) yes
C41 . H411 . 0.963 no
C41 . H413 . 0.953 no
C41 . H412 . 0.950 no
C42 . C43 . 1.366(6) yes
C42 . H421 . 0.926 no
C43 . C44 . 1.370(8) yes
C43 . H431 . 0.925 no
C44 . C45 . 1.361(7) yes
C44 . H441 . 0.928 no
C45 . H451 . 0.928 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C13 . H131 . O17 3_756 145 0.93 2.55 3.345(7) yes
C45 . H451 . O11 . 152 0.93 2.54 3.388(7) yes
