# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20150721HBSI
_database_code_depnum_ccdc_archive 'CCDC 1419337'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H16 I N O'
_chemical_formula_moiety         'C15 H16 I N O'
_chemical_formula_weight         353.20
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.4644(13)
_cell_length_b                   15.4909(13)
_cell_length_c                   14.8626(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.524(3)
_cell_angle_gamma                90.0000
_cell_volume                     2903.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392.00
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_T_max  0.719

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            13451
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3313
_reflns_number_gt                2619
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1128
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3313
_refine_ls_number_parameters     171
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0481P)²+8.5863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.950
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.49462(2) 0.232025(19) 0.48080(2) 0.03192(14) Uani 1.0 8 d . . .
O1 O 0.1204(3) 0.4619(3) 0.6099(3) 0.0345(8) Uani 1.0 8 d . . .
N1 N 0.7861(3) 0.4506(3) 0.6169(3) 0.0253(8) Uani 1.0 8 d . . .
C1 C 0.2218(4) 0.4756(3) 0.6143(4) 0.0253(10) Uani 1.0 8 d . . .
C2 C 0.2593(4) 0.5599(3) 0.6280(4) 0.0265(10) Uani 1.0 8 d . . .
C3 C 0.3625(4) 0.5769(3) 0.6345(4) 0.0256(10) Uani 1.0 8 d . . .
C4 C 0.4300(4) 0.5117(3) 0.6257(4) 0.0258(10) Uani 1.0 8 d . . .
C5 C 0.3901(4) 0.4264(3) 0.6111(4) 0.0269(10) Uani 1.0 8 d . . .
C6 C 0.2869(4) 0.4086(3) 0.6048(4) 0.0266(10) Uani 1.0 8 d . . .
C7 C 0.5370(4) 0.5337(4) 0.6310(4) 0.0271(10) Uani 1.0 8 d . . .
C8 C 0.6109(4) 0.4798(4) 0.6235(4) 0.0279(10) Uani 1.0 8 d . . .
C9 C 0.7152(4) 0.5093(3) 0.6281(4) 0.0268(10) Uani 1.0 8 d . . .
C10 C 0.7484(4) 0.5954(3) 0.6427(4) 0.0313(11) Uani 1.0 8 d . . .
C11 C 0.8467(4) 0.6198(4) 0.6460(4) 0.0334(11) Uani 1.0 8 d . . .
C12 C 0.9169(4) 0.5584(4) 0.6344(4) 0.0321(11) Uani 1.0 8 d . . .
C13 C 0.8840(4) 0.4746(4) 0.6200(4) 0.0308(11) Uani 1.0 8 d . . .
C14 C 0.7605(4) 0.3567(3) 0.6008(4) 0.0287(11) Uani 1.0 8 d . . .
C15 C 0.7789(5) 0.3110(4) 0.6946(4) 0.0423(13) Uani 1.0 8 d . . .
H1 H 0.1061 0.4090 0.6015 0.0414 Uiso 1.0 8 calc R . .
H2 H 0.2144 0.6056 0.6327 0.0318 Uiso 1.0 8 calc R . .
H3 H 0.3881 0.6345 0.6453 0.0307 Uiso 1.0 8 calc R . .
H4 H 0.5513 0.5915 0.6427 0.0282 Uiso 1.0 8 calc R . .
H5 H 0.4346 0.3807 0.6055 0.0323 Uiso 1.0 8 calc R . .
H6 H 0.2606 0.3511 0.5940 0.0319 Uiso 1.0 8 calc R . .
H7 H 0.5893 0.4235 0.6085 0.0356 Uiso 1.0 8 calc R . .
H10 H 0.7012 0.6378 0.6505 0.0375 Uiso 1.0 8 calc R . .
H11 H 0.8675 0.6787 0.6563 0.0401 Uiso 1.0 8 calc R . .
H12 H 0.9857 0.5745 0.6365 0.0385 Uiso 1.0 8 calc R . .
H13 H 0.9309 0.4320 0.6118 0.0370 Uiso 1.0 8 calc R . .
H14A H 0.8055 0.3304 0.5679 0.0344 Uiso 1.0 8 calc R . .
H14B H 0.6855 0.3498 0.5587 0.0344 Uiso 1.0 8 calc R . .
H15A H 0.7591 0.2501 0.6823 0.0508 Uiso 1.0 8 calc R . .
H15B H 0.7356 0.3379 0.7279 0.0508 Uiso 1.0 8 calc R . .
H15C H 0.8540 0.3152 0.7349 0.0508 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.361(6) yes . .
N1 C9 1.370(7) yes . .
N1 C13 1.355(7) yes . .
N1 C14 1.495(6) yes . .
C1 C2 1.389(7) yes . .
C1 C6 1.397(7) yes . .
C2 C3 1.384(7) yes . .
C3 C4 1.395(7) yes . .
C4 C5 1.414(7) yes . .
C4 C7 1.455(7) yes . .
C5 C6 1.388(7) yes . .
C7 C8 1.333(8) yes . .
C8 C9 1.455(8) yes . .
C9 C10 1.399(7) yes . .
C10 C11 1.361(8) yes . .
C11 C12 1.393(8) yes . .
C12 C13 1.364(8) yes . .
C14 C15 1.506(8) yes . .
O1 H1 0.840 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H4 0.919 no . .
C8 H7 0.922 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C9 N1 C13 121.7(4) yes . . .
C9 N1 C14 122.3(4) yes . . .
C13 N1 C14 116.1(4) yes . . .
O1 C1 C2 117.5(5) yes . . .
O1 C1 C6 122.3(5) yes . . .
C2 C1 C6 120.3(5) yes . . .
C1 C2 C3 119.6(5) yes . . .
C2 C3 C4 121.8(5) yes . . .
C3 C4 C5 117.8(5) yes . . .
C3 C4 C7 119.4(5) yes . . .
C5 C4 C7 122.8(5) yes . . .
C4 C5 C6 120.9(5) yes . . .
C1 C6 C5 119.6(5) yes . . .
C4 C7 C8 127.1(5) yes . . .
C7 C8 C9 122.4(5) yes . . .
N1 C9 C8 119.2(4) yes . . .
N1 C9 C10 116.9(5) yes . . .
C8 C9 C10 123.8(5) yes . . .
C9 C10 C11 121.6(5) yes . . .
C10 C11 C12 119.9(5) yes . . .
C11 C12 C13 118.2(5) yes . . .
N1 C13 C12 121.6(5) yes . . .
N1 C14 C15 110.8(4) yes . . .
C1 O1 H1 109.475 no . . .
C1 C2 H2 120.203 no . . .
C3 C2 H2 120.200 no . . .
C2 C3 H3 119.120 no . . .
C4 C3 H3 119.116 no . . .
C4 C5 H5 119.534 no . . .
C6 C5 H5 119.543 no . . .
C1 C6 H6 120.195 no . . .
C5 C6 H6 120.192 no . . .
C4 C7 H4 112.106 no . . .
C8 C7 H4 120.775 no . . .
C7 C8 H7 115.496 no . . .
C9 C8 H7 121.740 no . . .
C9 C10 H10 119.184 no . . .
C11 C10 H10 119.193 no . . .
C10 C11 H11 120.026 no . . .
C12 C11 H11 120.035 no . . .
C11 C12 H12 120.903 no . . .
C13 C12 H12 120.890 no . . .
N1 C13 H13 119.182 no . . .
C12 C13 H13 119.184 no . . .
N1 C14 H14A 109.490 no . . .
N1 C14 H14B 109.484 no . . .
C15 C14 H14A 109.481 no . . .
C15 C14 H14B 109.482 no . . .
H14A C14 H14B 108.061 no . . .
C14 C15 H15A 109.476 no . . .
C14 C15 H15B 109.467 no . . .
C14 C15 H15C 109.466 no . . .
H15A C15 H15B 109.475 no . . .
H15A C15 H15C 109.475 no . . .
H15B C15 H15C 109.468 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C9 N1 C13 C12 0.1(7) no . . . .
C13 N1 C9 C8 179.6(4) no . . . .
C13 N1 C9 C10 0.1(6) no . . . .
C9 N1 C14 C15 -83.1(5) no . . . .
C14 N1 C9 C8 -0.4(6) no . . . .
C14 N1 C9 C10 -179.9(4) no . . . .
C13 N1 C14 C15 96.9(5) no . . . .
C14 N1 C13 C12 -179.9(4) no . . . .
O1 C1 C2 C3 179.0(4) no . . . .
O1 C1 C6 C5 -179.3(4) no . . . .
C2 C1 C6 C5 1.4(7) no . . . .
C6 C1 C2 C3 -1.7(7) no . . . .
C1 C2 C3 C4 1.4(7) no . . . .
C2 C3 C4 C5 -0.9(7) no . . . .
C2 C3 C4 C7 178.6(4) no . . . .
C3 C4 C5 C6 0.7(7) no . . . .
C3 C4 C7 C8 -179.6(4) no . . . .
C5 C4 C7 C8 -0.0(8) no . . . .
C7 C4 C5 C6 -178.9(4) no . . . .
C4 C5 C6 C1 -0.9(7) no . . . .
C4 C7 C8 C9 178.7(4) no . . . .
C7 C8 C9 N1 -178.0(4) no . . . .
C7 C8 C9 C10 1.5(7) no . . . .
N1 C9 C10 C11 -0.2(7) no . . . .
C8 C9 C10 C11 -179.7(4) no . . . .
C9 C10 C11 C12 0.2(8) no . . . .
C10 C11 C12 C13 -0.1(7) no . . . .
C11 C12 C13 N1 -0.1(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C11 2.734(7) no . .
C1 C4 2.805(7) no . .
C2 C5 2.784(7) no . .
C3 C6 2.778(7) no . .
C5 C8 3.028(7) no . .
C7 C10 2.950(8) no . .
C8 C14 2.879(8) no . .
C8 C15 3.376(8) no . .
C9 C12 2.790(8) no . .
C9 C15 3.249(7) no . .
C10 C13 2.717(8) no . .
C13 C15 3.281(8) no . .
I1 O1 3.431(4) no . 7_556
O1 I1 3.431(4) no . 7_556
O1 C12 3.252(7) no . 1_455
O1 C12 3.501(7) no . 3_666
O1 C13 3.244(7) no . 1_455
O1 C13 3.535(7) no . 3_666
N1 C1 3.588(7) no . 3_666
N1 C2 3.476(7) no . 3_666
N1 C3 3.593(6) no . 3_666
C1 N1 3.588(7) no . 3_666
C1 C12 3.548(7) no . 3_666
C1 C13 3.357(7) no . 3_666
C2 N1 3.476(7) no . 3_666
C2 C10 3.490(8) no . 2_656
C2 C13 3.549(7) no . 3_666
C2 C14 3.558(7) no . 3_666
C3 N1 3.593(6) no . 3_666
C3 C7 3.334(7) no . 2_656
C3 C14 3.459(7) no . 3_666
C4 C4 3.511(6) no . 2_656
C4 C7 3.501(7) no . 2_656
C4 C8 3.551(8) no . 3_666
C5 C9 3.479(7) no . 3_666
C5 C10 3.590(7) no . 3_666
C6 C10 3.541(8) no . 3_666
C6 C11 3.553(7) no . 3_666
C7 C3 3.334(7) no . 2_656
C7 C4 3.501(7) no . 2_656
C8 C4 3.551(8) no . 3_666
C9 C5 3.479(7) no . 3_666
C10 C2 3.490(8) no . 2_656
C10 C5 3.590(7) no . 3_666
C10 C6 3.541(8) no . 3_666
C11 C6 3.553(7) no . 3_666
C12 O1 3.252(7) no . 1_655
C12 O1 3.501(7) no . 3_666
C12 C1 3.548(7) no . 3_666
C12 C12 3.380(6) no . 2_756
C13 O1 3.244(7) no . 1_655
C13 O1 3.535(7) no . 3_666
C13 C1 3.357(7) no . 3_666
C13 C2 3.549(7) no . 3_666
C14 C2 3.558(7) no . 3_666
C14 C3 3.459(7) no . 3_666
O1 H2 2.5244 no . .
O1 H6 2.6221 no . .
N1 H7 2.6431 no . .
N1 H10 3.2207 no . .
N1 H12 3.2316 no . .
N1 H15A 3.3123 no . .
N1 H15B 2.6488 no . .
N1 H15C 2.6805 no . .
C1 H3 3.2510 no . .
C1 H5 3.2635 no . .
C2 H1 3.0502 no . .
C2 H6 3.2738 no . .
C3 H4 2.5115 no . .
C3 H5 3.2649 no . .
C4 H2 3.2816 no . .
C4 H6 3.2952 no . .
C4 H7 2.6292 no . .
C5 H3 3.2655 no . .
C5 H4 3.2794 no . .
C5 H7 2.6956 no . .
C6 H1 2.4181 no . .
C6 H2 3.2750 no . .
C7 H3 2.6075 no . .
C7 H5 2.7009 no . .
C7 H10 2.6694 no . .
C8 H5 2.7604 no . .
C8 H10 2.6998 no . .
C8 H14B 2.5829 no . .
C8 H15B 2.8685 no . .
C9 H4 2.6213 no . .
C9 H11 3.2653 no . .
C9 H13 3.2286 no . .
C9 H14A 3.2752 no . .
C9 H14B 2.6531 no . .
C9 H15B 3.0059 no . .
C10 H4 2.6543 no . .
C10 H7 3.3427 no . .
C10 H12 3.2454 no . .
C11 H13 3.2265 no . .
C12 H10 3.2396 no . .
C13 H11 3.2273 no . .
C13 H14A 2.4770 no . .
C13 H14B 3.1635 no . .
C13 H15C 3.1088 no . .
C14 H7 2.5669 no . .
C14 H13 2.5277 no . .
C15 H7 2.9843 no . .
C15 H13 3.3152 no . .
H1 H2 3.3374 no . .
H1 H6 2.3042 no . .
H2 H3 2.3247 no . .
H3 H4 2.3091 no . .
H4 H5 3.5816 no . .
H4 H7 2.7327 no . .
H4 H10 2.1062 no . .
H5 H6 2.3339 no . .
H5 H7 2.1713 no . .
H7 H14A 3.4872 no . .
H7 H14B 2.0501 no . .
H7 H15A 3.4483 no . .
H7 H15B 2.5172 no . .
H10 H11 2.2999 no . .
H11 H12 2.3562 no . .
H12 H13 2.3153 no . .
H13 H14A 2.2325 no . .
H13 H14B 3.3675 no . .
H13 H15C 3.0040 no . .
H14A H15A 2.3610 no . .
H14A H15B 2.8506 no . .
H14A H15C 2.3465 no . .
H14B H15A 2.3373 no . .
H14B H15B 2.3705 no . .
H14B H15C 2.8504 no . .
I1 H1 2.6357 no . 7_556
I1 H3 3.5146 no . 3_666
I1 H4 3.2299 no . 3_666
I1 H5 3.2313 no . .
I1 H6 3.4675 no . 7_556
I1 H7 3.5116 no . .
I1 H10 3.3488 no . 3_666
I1 H12 3.3936 no . 5_445
I1 H13 3.2132 no . 7_656
I1 H14A 3.1723 no . 7_656
I1 H14B 3.0308 no . .
I1 H15C 3.5534 no . 8_454
O1 H12 2.6439 no . 1_455
O1 H12 3.4779 no . 3_666
O1 H13 2.6021 no . 1_455
O1 H13 3.5265 no . 3_666
O1 H15B 3.1601 no . 2_656
O1 H15C 3.1699 no . 2_656
C1 H13 3.5676 no . 3_666
C1 H15B 3.0711 no . 2_656
C2 H4 3.5026 no . 2_656
C2 H10 3.3691 no . 2_656
C2 H13 3.5880 no . 3_666
C2 H14A 3.2159 no . 3_666
C2 H14B 3.4141 no . 3_666
C2 H15A 3.0554 no . 5_455
C3 H4 3.1097 no . 2_656
C3 H14A 3.3852 no . 3_666
C3 H14B 2.9418 no . 3_666
C3 H15A 3.2151 no . 5_455
C4 H4 3.5826 no . 2_656
C4 H7 3.5434 no . 3_666
C4 H14B 3.3977 no . 3_666
C6 H15B 2.8289 no . 2_656
C7 H3 3.4869 no . 2_656
C7 H7 3.4295 no . 3_666
C10 H2 3.2000 no . 2_656
C10 H6 3.5754 no . 3_666
C10 H15A 3.5639 no . 6_656
C11 H6 3.3769 no . 3_666
C11 H12 3.3042 no . 2_756
C12 H1 3.5995 no . 1_655
C12 H1 3.4476 no . 3_666
C12 H12 3.2010 no . 2_756
C13 H1 3.2587 no . 1_655
C14 H3 3.5022 no . 3_666
C15 H1 3.2549 no . 2_656
C15 H2 3.3413 no . 5_545
C15 H3 3.3061 no . 5_545
C15 H6 3.4216 no . 2_656
C15 H10 3.4823 no . 6_646
H1 I1 2.6357 no . 7_556
H1 C12 3.5995 no . 1_455
H1 C12 3.4476 no . 3_666
H1 C13 3.2587 no . 1_455
H1 C15 3.2549 no . 2_656
H1 H12 3.1710 no . 1_455
H1 H12 3.3227 no . 3_666
H1 H13 2.4418 no . 1_455
H1 H15B 2.8981 no . 2_656
H1 H15C 2.7198 no . 2_656
H2 C10 3.2000 no . 2_656
H2 C15 3.3413 no . 5_455
H2 H10 3.0577 no . 2_656
H2 H12 3.1357 no . 1_455
H2 H13 3.5199 no . 3_666
H2 H14A 3.0636 no . 3_666
H2 H15A 2.3673 no . 5_455
H3 I1 3.5146 no . 3_666
H3 C7 3.4869 no . 2_656
H3 C14 3.5022 no . 3_666
H3 C15 3.3061 no . 5_455
H3 H3 3.4910 no . 2_656
H3 H4 3.0396 no . 2_656
H3 H14A 3.3675 no . 3_666
H3 H14A 3.2967 no . 5_455
H3 H14B 2.8511 no . 3_666
H3 H15A 2.6827 no . 5_455
H3 H15C 3.2010 no . 5_455
H4 I1 3.2299 no . 3_666
H4 C2 3.5026 no . 2_656
H4 C3 3.1097 no . 2_656
H4 C4 3.5826 no . 2_656
H4 H3 3.0396 no . 2_656
H4 H7 3.5523 no . 3_666
H5 I1 3.2313 no . .
H5 H11 3.4138 no . 5_445
H6 I1 3.4675 no . 7_556
H6 C10 3.5754 no . 3_666
H6 C11 3.3769 no . 3_666
H6 C15 3.4216 no . 2_656
H6 H10 3.5686 no . 5_445
H6 H11 3.5389 no . 3_666
H6 H11 3.0219 no . 5_445
H6 H15B 2.6376 no . 2_656
H6 H15C 3.4509 no . 2_656
H7 I1 3.5116 no . .
H7 C4 3.5434 no . 3_666
H7 C7 3.4295 no . 3_666
H7 H4 3.5523 no . 3_666
H10 I1 3.3488 no . 3_666
H10 C2 3.3691 no . 2_656
H10 C15 3.4823 no . 6_656
H10 H2 3.0577 no . 2_656
H10 H6 3.5686 no . 5_555
H10 H15A 2.9242 no . 6_656
H10 H15B 3.5381 no . 6_656
H10 H15C 3.4475 no . 6_656
H11 H5 3.4138 no . 5_555
H11 H6 3.5389 no . 3_666
H11 H6 3.0219 no . 5_555
H11 H12 3.4249 no . 2_756
H11 H15A 3.5715 no . 6_656
H11 H15B 3.5572 no . 6_656
H12 I1 3.3936 no . 5_555
H12 O1 2.6439 no . 1_655
H12 O1 3.4779 no . 3_666
H12 C11 3.3042 no . 2_756
H12 C12 3.2010 no . 2_756
H12 H1 3.1710 no . 1_655
H12 H1 3.3227 no . 3_666
H12 H2 3.1357 no . 1_655
H12 H11 3.4249 no . 2_756
H12 H12 3.2595 no . 2_756
H13 I1 3.2132 no . 7_656
H13 O1 2.6021 no . 1_655
H13 O1 3.5265 no . 3_666
H13 C1 3.5676 no . 3_666
H13 C2 3.5880 no . 3_666
H13 H1 2.4418 no . 1_655
H13 H2 3.5199 no . 3_666
H13 H15C 3.4967 no . 2_756
H14A I1 3.1723 no . 7_656
H14A C2 3.2159 no . 3_666
H14A C3 3.3852 no . 3_666
H14A H2 3.0636 no . 3_666
H14A H3 3.3675 no . 3_666
H14A H3 3.2967 no . 5_545
H14A H14A 3.2236 no . 7_656
H14A H14B 3.3918 no . 7_656
H14B I1 3.0308 no . .
H14B C2 3.4141 no . 3_666
H14B C3 2.9418 no . 3_666
H14B C4 3.3977 no . 3_666
H14B H3 2.8511 no . 3_666
H14B H14A 3.3918 no . 7_656
H15A C2 3.0554 no . 5_545
H15A C3 3.2151 no . 5_545
H15A C10 3.5639 no . 6_646
H15A H2 2.3673 no . 5_545
H15A H3 2.6827 no . 5_545
H15A H10 2.9242 no . 6_646
H15A H11 3.5715 no . 6_646
H15B O1 3.1601 no . 2_656
H15B C1 3.0711 no . 2_656
H15B C6 2.8289 no . 2_656
H15B H1 2.8981 no . 2_656
H15B H6 2.6376 no . 2_656
H15B H10 3.5381 no . 6_646
H15B H11 3.5572 no . 6_646
H15C I1 3.5534 no . 8_555
H15C O1 3.1699 no . 2_656
H15C H1 2.7198 no . 2_656
H15C H3 3.2010 no . 5_545
H15C H6 3.4509 no . 2_656
H15C H10 3.4475 no . 6_646
H15C H13 3.4967 no . 2_756

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 I1 . . 7_556 3.431(4) 0.840 2.636 158.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
