# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1823______________________
_database_code_depnum_ccdc_archive 'CCDC 1576342'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C17 H20 I2 In N O6'
_chemical_formula_moiety         'C17 H20 I2 In N O6'
_chemical_formula_weight         702.98
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.5335(6)
_cell_length_b                   8.9158(6)
_cell_length_c                   15.6189(10)
_cell_angle_alpha                94.244(2)
_cell_angle_beta                 92.845(2)
_cell_angle_gamma                113.4183(19)
_cell_volume                     1083.39(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13083
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664.00
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_T_max  0.137

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

_diffrn_ambient_temperature      123
_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            9798
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using reflections with F² > 1.0 sigma(F²).
    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             4878
_reflns_number_gt                4667
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4795
_refine_ls_number_parameters     264
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.018
_refine_diff_density_max         10.200
_refine_diff_density_min         -6.450
_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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
In In -0.7276 1.3100
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.15220(3) 0.14462(3) 0.31015(2) 0.03434(8) Uani 1 2 d . . .
I2 I 0.71351(4) 0.19900(3) 0.45463(2) 0.03607(9) Uani 1 2 d . . .
In28 In 0.82520(3) 0.11756(3) 0.305650(10) 0.02240(7) Uani 1 2 d . . .
O4 O 0.7502(3) -0.1526(3) 0.34496(17) 0.0282(6) Uani 1 2 d . . .
O5 O 0.3455(4) -0.0375(4) 0.14445(18) 0.0311(7) Uani 1 2 d . . .
O6 O 0.2116(4) -0.1994(4) 0.02628(19) 0.0349(7) Uani 1 2 d . . .
O7 O 0.5279(5) -0.4512(6) -0.1504(2) 0.0584(11) Uani 1 2 d . . .
O8 O 0.9154(4) 0.3888(4) 0.2763(2) 0.0400(8) Uani 1 2 d . . .
O9 O 0.7789(5) -0.4266(6) -0.1045(2) 0.0592(12) Uani 1 2 d . . .
N10 N 0.6544(5) -0.3938(5) -0.0990(2) 0.0409(10) Uani 1 2 d . . .
C3 C 0.7999(5) -0.1021(5) 0.1026(2) 0.0270(9) Uani 1 2 d . . .
C11 C 0.8034(5) -0.2025(5) 0.0306(3) 0.0302(9) Uani 1 2 d . . .
C12 C 0.5027(5) -0.1603(5) 0.0606(2) 0.0239(8) Uani 1 2 d . . .
C13 C 0.6535(5) -0.2819(5) -0.0244(2) 0.0305(9) Uani 1 2 d . . .
C14 C 0.3430(5) -0.1379(5) 0.0733(2) 0.0260(9) Uani 1 2 d . . .
C16 C 0.8781(5) 0.4432(5) 0.1953(3) 0.0319(10) Uani 1 2 d . . .
C17 C 0.6490(5) -0.0804(4) 0.1196(2) 0.0227(8) Uani 1 2 d . . .
C18 C 0.4890(5) 0.0338(5) 0.2032(2) 0.0278(9) Uani 1 2 d . . .
C19 C 0.5044(5) -0.2617(5) -0.0112(2) 0.0288(9) Uani 1 2 d . . .
C20 C 0.9759(6) 0.6297(5) 0.2056(3) 0.0386(11) Uani 1 2 d . . .
C21 C 0.5761(5) -0.2750(5) 0.3268(3) 0.0333(10) Uani 1 2 d . . .
C22 C 0.6905(6) -0.3418(5) 0.4523(3) 0.0372(11) Uani 1 2 d . . .
C23 C 0.5780(6) -0.4242(5) 0.3686(3) 0.0395(11) Uani 1 2 d . . .
C24 C 1.1279(6) 0.6547(5) 0.2697(3) 0.0378(11) Uani 1 2 d . . .
C25 C 0.8241(6) -0.1840(5) 0.4248(3) 0.0352(10) Uani 1 2 d . . .
C26 C 1.0450(7) 0.5256(5) 0.3303(3) 0.0412(11) Uani 1 2 d . . .
C27 C 0.6378(5) 0.0193(4) 0.1955(2) 0.0243(8) Uani 1 2 d . . .
H1 H 0.89819 -0.04755 0.13992 0.0326 Uiso 1 2 calc R . .
H2 H 0.90117 -0.22136 0.02157 0.0368 Uiso 1 2 calc R . .
H3 H 0.48467 0.09879 0.25163 0.0337 Uiso 1 2 calc R . .
H4 H 0.40643 -0.31571 -0.0488 0.0339 Uiso 1 2 calc R . .
H5 H 0.92117 0.38457 0.15449 0.0381 Uiso 1 2 calc R . .
H6 H 0.75456 0.40056 0.18363 0.0383 Uiso 1 2 calc R . .
H7 H 1.01814 0.67323 0.15228 0.0468 Uiso 1 2 calc R . .
H8 H 0.90766 0.68527 0.22892 0.0467 Uiso 1 2 calc R . .
H9 H 0.50357 -0.22654 0.35245 0.0357 Uiso 1 2 calc R . .
H10 H 0.5532 -0.28604 0.26472 0.0358 Uiso 1 2 calc R . .
H11 H 0.62034 -0.31193 0.49135 0.0427 Uiso 1 2 calc R . .
H12 H 0.74556 -0.40277 0.48144 0.0426 Uiso 1 2 calc R . .
H13 H 0.46442 -0.50383 0.37713 0.0426 Uiso 1 2 calc R . .
H14 H 0.6379 -0.47805 0.3357 0.0426 Uiso 1 2 calc R . .
H15 H 1.21478 0.62873 0.24222 0.0445 Uiso 1 2 calc R . .
H16 H 1.17962 0.76531 0.29874 0.0445 Uiso 1 2 calc R . .
H17 H 0.92966 -0.19519 0.41282 0.0416 Uiso 1 2 calc R . .
H18 H 0.85112 -0.08591 0.46404 0.0416 Uiso 1 2 calc R . .
H19 H 0.99208 0.57033 0.37301 0.0457 Uiso 1 2 calc R . .
H20 H 1.12618 0.49061 0.35913 0.0457 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# 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
I1 In28 2.7005(4) yes . .
I2 In28 2.7148(4) yes . .
In28 O4 2.371(3) yes . .
In28 O8 2.318(3) yes . .
In28 C27 2.162(3) yes . .
O4 C21 1.450(4) yes . .
O4 C25 1.464(6) yes . .
O5 C14 1.367(5) yes . .
O5 C18 1.389(4) yes . .
O6 C14 1.211(4) yes . .
O7 N10 1.219(5) yes . .
O8 C16 1.452(5) yes . .
O8 C26 1.452(5) yes . .
O9 N10 1.214(7) yes . .
N10 C13 1.480(6) yes . .
C3 C11 1.394(6) yes . .
C3 C17 1.411(6) yes . .
C11 C13 1.398(5) yes . .
C12 C14 1.475(6) yes . .
C12 C17 1.413(5) yes . .
C12 C19 1.392(6) yes . .
C13 C19 1.377(7) yes . .
C16 C20 1.527(6) yes . .
C17 C27 1.459(5) yes . .
C18 C27 1.336(6) yes . .
C20 C24 1.531(7) yes . .
C21 C23 1.530(7) yes . .
C22 C23 1.531(6) yes . .
C22 C25 1.526(6) yes . .
C24 C26 1.517(6) yes . .

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
I1 In28 I2 117.621(12) yes . . .
I1 In28 O4 87.06(7) yes . . .
I1 In28 O8 90.01(9) yes . . .
I1 In28 C27 125.51(11) yes . . .
I2 In28 O4 89.59(7) yes . . .
I2 In28 O8 88.67(8) yes . . .
I2 In28 C27 116.70(11) yes . . .
O4 In28 O8 175.44(10) yes . . .
O4 In28 C27 89.43(12) yes . . .
O8 In28 C27 95.12(13) yes . . .
In28 O4 C21 120.4(3) yes . . .
In28 O4 C25 121.69(19) yes . . .
C21 O4 C25 108.7(3) yes . . .
C14 O5 C18 121.4(4) yes . . .
In28 O8 C16 125.4(2) yes . . .
In28 O8 C26 123.6(3) yes . . .
C16 O8 C26 110.0(3) yes . . .
O7 N10 O9 123.7(5) yes . . .
O7 N10 C13 117.9(5) yes . . .
O9 N10 C13 118.3(4) yes . . .
C11 C3 C17 120.9(3) yes . . .
C3 C11 C13 118.5(4) yes . . .
C14 C12 C17 120.6(3) yes . . .
C14 C12 C19 117.9(3) yes . . .
C17 C12 C19 121.4(4) yes . . .
N10 C13 C11 118.7(4) yes . . .
N10 C13 C19 118.6(3) yes . . .
C11 C13 C19 122.6(4) yes . . .
O5 C14 O6 117.8(4) yes . . .
O5 C14 C12 116.5(3) yes . . .
O6 C14 C12 125.8(4) yes . . .
O8 C16 C20 105.5(3) yes . . .
C3 C17 C12 118.2(3) yes . . .
C3 C17 C27 122.8(3) yes . . .
C12 C17 C27 119.1(4) yes . . .
O5 C18 C27 125.2(4) yes . . .
C12 C19 C13 118.4(3) yes . . .
C16 C20 C24 102.5(4) yes . . .
O4 C21 C23 104.0(3) yes . . .
C23 C22 C25 103.1(3) yes . . .
C21 C23 C22 101.2(3) yes . . .
C20 C24 C26 101.8(3) yes . . .
O4 C25 C22 106.4(3) yes . . .
O8 C26 C24 105.1(3) yes . . .
In28 C27 C17 126.1(3) yes . . .
In28 C27 C18 116.2(3) yes . . .
C17 C27 C18 117.1(3) yes . . .



#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1579824'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C10 H8 I3 In O2'
_chemical_formula_moiety         'C10 H8 I3 In O2'
_chemical_formula_weight         655.71
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.2953(3)
_cell_length_b                   10.6797(9)
_cell_length_c                   10.9105(8)
_cell_angle_alpha                71.041(7)
_cell_angle_beta                 73.634(6)
_cell_angle_gamma                78.807(6)
_cell_volume                     766.42(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5776
_cell_measurement_theta_min      4.39
_cell_measurement_theta_max      74.07
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            metalliccolourless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584.00
_exptl_absorpt_coefficient_mu    59.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  0.003

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            11941
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_theta_max         74.19
_diffrn_reflns_theta_min         4.406
_diffrn_reflns_theta_full        74.19
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3090
_reflns_number_gt                2743
_reflns_threshold_expression     F²>2.0σ(F²)

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

_refine_special_details          
;
    Refinement was performed using reflections with F² > 2.0 sigma(F²).
    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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2743
_refine_ls_number_parameters     154
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9471.2800    13325.8000    4355.8900
;
_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         2.290
_refine_diff_density_min         -1.520
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       0.67(13)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.3257 6.8362
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
In In 0.0822 5.0449
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.30215(7) -0.25896(4) 0.69165(5) 0.03073(13) Uani 1 2 d . . .
I2 I 0.81143(9) -0.50384(5) 0.87274(5) 0.04307(15) Uani 1 2 d . . .
I3 I 0.89975(7) -0.25509(6) 0.45049(5) 0.03858(14) Uani 1 2 d . . .
In15 In 0.92808(7) -0.27332(4) 0.69933(4) 0.02485(12) Uani 1 2 d . . .
O5 O 0.5785(8) 0.2766(5) 0.7924(6) 0.0353(15) Uani 1 2 d . . .
O6 O 0.6300(7) 0.1319(5) 0.6781(5) 0.0288(12) Uani 1 2 d . . .
C7 C 0.7065(10) 0.0600(7) 0.8901(8) 0.0284(18) Uani 1 2 d . . .
C8 C 0.7753(10) -0.0675(7) 0.8735(7) 0.0260(16) Uani 1 2 d . . .
C9 C 0.7060(10) 0.0052(7) 0.6585(7) 0.0255(16) Uani 1 2 d . . .
C10 C 0.5179(14) 0.3800(8) 0.6758(10) 0.048(3) Uani 1 2 d . . .
C11 C 0.6389(10) 0.1596(7) 0.7835(7) 0.0272(17) Uani 1 2 d . . .
C12 C 0.7784(9) -0.0939(7) 0.7504(6) 0.0222(15) Uani 1 2 d . . .
C13 C 0.7023(10) 0.0908(8) 1.0075(7) 0.0300(18) Uani 1 2 d . . .
C14 C 0.7654(11) -0.0091(8) 1.1098(7) 0.0320(19) Uani 1 2 d . . .
C16 C 0.8367(10) -0.1667(7) 0.9811(7) 0.0278(17) Uani 1 2 d . . .
C17 C 0.8313(11) -0.1376(8) 1.0958(8) 0.0309(18) Uani 1 2 d . . .
H1 H 0.69843 -0.01164 0.58175 0.0304 Uiso 1 2 calc R . .
H2 H 0.65946 0.17656 1.01478 0.0379 Uiso 1 2 calc R . .
H3 H 0.7625 0.00976 1.1878 0.0407 Uiso 1 2 calc R . .
H4 H 0.88275 -0.25185 0.97289 0.0336 Uiso 1 2 calc R . .
H5 H 0.87151 -0.20465 1.16526 0.0368 Uiso 1 2 calc R . .
H6 H 0.41278 0.35357 0.65684 0.0576 Uiso 1 2 calc R . .
H7 H 0.47775 0.46243 0.69827 0.0575 Uiso 1 2 calc R . .
H8 H 0.62354 0.39157 0.5986 0.0576 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# 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_2
I1 In15 2.7392(8) yes .
I2 In15 2.6915(7) yes .
I3 In15 2.7219(8) yes .
In15 C12 2.171(7) yes .
O5 C10 1.499(11) yes .
O5 C11 1.267(9) yes .
O6 C9 1.419(9) yes .
O6 C11 1.298(11) yes .
C7 C8 1.408(11) yes .
C7 C11 1.430(10) yes .
C7 C13 1.413(13) yes .
C8 C12 1.453(12) yes .
C8 C16 1.416(10) yes .
C9 C12 1.340(9) yes .
C13 C14 1.387(10) yes .
C14 C17 1.405(12) yes .
C16 C17 1.372(13) yes .
C9 H1 0.930 no .
C10 H6 0.960 no .
C10 H7 0.960 no .
C10 H8 0.960 no .
C13 H2 0.930 no .
C14 H3 0.930 no .
C16 H4 0.930 no .
C17 H5 0.930 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_3
I1 In15 I2 110.25(2) yes . .
I1 In15 I3 109.05(2) yes . .
I1 In15 C12 102.8(2) yes . .
I2 In15 I3 110.30(3) yes . .
I2 In15 C12 115.46(15) yes . .
I3 In15 C12 108.60(19) yes . .
C10 O5 C11 118.7(7) yes . .
C9 O6 C11 120.9(6) yes . .
C8 C7 C11 117.8(8) yes . .
C8 C7 C13 122.2(7) yes . .
C11 C7 C13 120.0(7) yes . .
C7 C8 C12 120.1(6) yes . .
C7 C8 C16 117.4(8) yes . .
C12 C8 C16 122.5(7) yes . .
O6 C9 C12 122.3(7) yes . .
O5 C11 O6 118.2(6) yes . .
O5 C11 C7 120.3(8) yes . .
O6 C11 C7 121.3(7) yes . .
In15 C12 C8 123.0(4) yes . .
In15 C12 C9 119.2(6) yes . .
C8 C12 C9 117.3(7) yes . .
C7 C13 C14 118.4(8) yes . .
C13 C14 C17 120.2(8) yes . .
C8 C16 C17 120.6(7) yes . .
C14 C17 C16 121.2(7) yes . .
O6 C9 H1 118.980 no . .
C12 C9 H1 118.606 no . .
O5 C10 H6 110.058 no . .
O5 C10 H7 108.190 no . .
O5 C10 H8 110.237 no . .
H6 C10 H7 109.443 no . .
H6 C10 H8 109.443 no . .
H7 C10 H8 109.449 no . .
C7 C13 H2 120.381 no . .
C14 C13 H2 121.233 no . .
C13 C14 H3 119.203 no . .
C17 C14 H3 120.637 no . .
C8 C16 H4 119.249 no . .
C17 C16 H4 120.147 no . .
C14 C17 H5 119.846 no . .
C16 C17 H5 118.922 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
I1 In15 C12 C8 -60.8(4) no . . . .
I1 In15 C12 C9 110.4(4) no . . . .
I2 In15 C12 C8 59.3(5) no . . . .
I2 In15 C12 C9 -129.5(4) no . . . .
I3 In15 C12 C8 -176.2(4) no . . . .
I3 In15 C12 C9 -5.0(5) no . . . .
C10 O5 C11 O6 -5.8(10) no . . . .
C10 O5 C11 C7 177.0(6) no . . . .
C9 O6 C11 O5 176.2(5) no . . . .
C9 O6 C11 C7 -6.7(9) no . . . .
C11 O6 C9 C12 4.5(9) no . . . .
C8 C7 C11 O5 -178.8(6) no . . . .
C8 C7 C11 O6 4.1(10) no . . . .
C11 C7 C8 C12 0.8(9) no . . . .
C11 C7 C8 C16 -178.2(6) no . . . .
C8 C7 C13 C14 -1.0(10) no . . . .
C13 C7 C8 C12 -179.4(6) no . . . .
C13 C7 C8 C16 1.6(10) no . . . .
C11 C7 C13 C14 178.7(6) no . . . .
C13 C7 C11 O5 1.4(10) no . . . .
C13 C7 C11 O6 -175.7(6) no . . . .
C7 C8 C12 In15 168.4(5) no . . . .
C7 C8 C12 C9 -2.9(9) no . . . .
C7 C8 C16 C17 -1.0(10) no . . . .
C12 C8 C16 C17 -179.9(6) no . . . .
C16 C8 C12 In15 -12.6(9) no . . . .
C16 C8 C12 C9 176.1(6) no . . . .
O6 C9 C12 In15 -171.2(5) no . . . .
O6 C9 C12 C8 0.5(9) no . . . .
C7 C13 C14 C17 -0.1(10) no . . . .
C13 C14 C17 C16 0.7(11) no . . . .
C8 C16 C17 C14 -0.2(11) 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
In15 C16 3.467(9) no . .
O5 C8 3.593(8) no . .
O5 C9 3.513(10) no . .
O5 C13 2.781(9) no . .
O6 C8 2.766(8) no . .
O6 C10 2.610(10) no . .
C7 C9 2.774(12) no . .
C7 C17 2.765(10) no . .
C8 C14 2.822(13) no . .
C11 C12 2.803(10) no . .
C13 C16 2.814(11) no . .
I2 O5 3.588(7) no . 1_545
O5 I2 3.588(7) no . 1_565
O5 C16 3.455(8) no . 2_657
O5 C17 3.335(10) no . 2_657
O6 C14 3.336(8) no . 2_657
O6 C17 3.571(8) no . 2_657
C7 C7 3.449(9) no . 2_657
C7 C13 3.399(11) no . 2_657
C7 C14 3.588(12) no . 2_657
C8 C13 3.386(10) no . 2_657
C11 C14 3.366(11) no . 2_657
C11 C17 3.335(10) no . 2_657
C13 C7 3.399(11) no . 2_657
C13 C8 3.386(10) no . 2_657
C13 C17 3.352(10) no . 2_757
C14 O6 3.336(8) no . 2_657
C14 C7 3.588(12) no . 2_657
C14 C11 3.366(11) no . 2_657
C14 C14 3.582(10) no . 2_757
C14 C16 3.495(12) no . 2_757
C14 C17 3.454(10) no . 2_757
C16 O5 3.455(8) no . 2_657
C16 C14 3.495(12) no . 2_757
C17 O5 3.335(10) no . 2_657
C17 O6 3.571(8) no . 2_657
C17 C11 3.335(10) no . 2_657
C17 C13 3.352(10) no . 2_757
C17 C14 3.454(10) no . 2_757
I2 H4 3.3885 no . .
I3 H1 3.2741 no . .
In15 H1 3.0540 no . .
In15 H4 2.9882 no . .
O5 H2 2.5013 no . .
O6 H6 2.5618 no . .
O6 H7 3.5478 no . .
O6 H8 2.6179 no . .
C7 H3 3.2454 no . .
C7 H4 3.2551 no . .
C8 H1 3.2319 no . .
C8 H2 3.3024 no . .
C8 H5 3.2559 no . .
C11 H1 3.1853 no . .
C11 H2 2.6353 no . .
C11 H6 2.6493 no . .
C11 H7 3.1449 no . .
C11 H8 2.6438 no . .
C12 H4 2.6829 no . .
C13 H5 3.2560 no . .
C14 H4 3.2584 no . .
C16 H3 3.2567 no . .
C17 H2 3.2668 no . .
H2 H3 2.3231 no . .
H3 H5 2.3420 no . .
H4 H5 2.2892 no . .
I1 H1 3.4133 no . 2_756
I1 H3 3.2362 no . 2_757
I1 H7 2.9887 no . 1_645
I2 H2 3.5135 no . 1_545
I2 H4 3.4094 no . 2_747
I2 H5 3.5661 no . 2_747
I3 H3 3.5309 no . 1_554
I3 H5 3.0407 no . 1_554
I3 H6 3.3033 no . 2_656
I3 H8 3.4635 no . 2_756
O5 H5 3.3874 no . 2_657
O6 H3 3.2423 no . 2_657
C7 H5 3.5244 no . 2_757
C8 H2 3.3518 no . 2_657
C8 H3 3.3862 no . 2_757
C9 H3 3.3659 no . 2_657
C10 H5 3.4298 no . 2_657
C10 H8 3.4637 no . 2_666
C11 H5 3.5660 no . 2_657
C12 H2 3.5440 no . 2_657
C13 H5 3.3727 no . 2_757
C16 H3 3.4078 no . 2_757
C17 H2 3.5541 no . 2_757
C17 H6 3.2584 no . 2_657
H1 I1 3.4133 no . 2_756
H1 H3 3.5877 no . 2_657
H2 I2 3.5135 no . 1_565
H2 C8 3.3518 no . 2_657
H2 C12 3.5440 no . 2_657
H2 C17 3.5541 no . 2_757
H2 H5 3.4474 no . 2_757
H3 I1 3.2362 no . 2_757
H3 I3 3.5309 no . 1_556
H3 O6 3.2423 no . 2_657
H3 C8 3.3862 no . 2_757
H3 C9 3.3659 no . 2_657
H3 C16 3.4078 no . 2_757
H3 H1 3.5877 no . 2_657
H4 I2 3.4094 no . 2_747
H5 I2 3.5661 no . 2_747
H5 I3 3.0407 no . 1_556
H5 O5 3.3874 no . 2_657
H5 C7 3.5244 no . 2_757
H5 C10 3.4298 no . 2_657
H5 C11 3.5660 no . 2_657
H5 C13 3.3727 no . 2_757
H5 H2 3.4474 no . 2_757
H5 H6 2.7576 no . 2_657
H6 I3 3.3033 no . 2_656
H6 C17 3.2584 no . 2_657
H6 H5 2.7576 no . 2_657
H6 H8 3.2331 no . 2_666
H7 I1 2.9887 no . 1_465
H7 H8 3.3299 no . 2_666
H8 I3 3.4635 no . 2_756
H8 C10 3.4637 no . 2_666
H8 H6 3.2331 no . 2_666
H8 H7 3.3299 no . 2_666
H8 H8 3.2510 no . 2_666

#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_1976
_database_code_depnum_ccdc_archive 'CCDC 1576344'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C16 H9 Cl O3'
_chemical_formula_moiety         'C16 H9 Cl O3'
_chemical_formula_weight         284.70
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   3.8763(5)
_cell_length_b                   12.0424(19)
_cell_length_c                   26.146(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1220.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4965
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584.00
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_T_max  0.969

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

_diffrn_ambient_temperature      123
_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            10937
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using reflections with F² > 1.0 sigma(F²).
    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             2649
_reflns_number_gt                2078
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2385
_refine_ls_number_parameters     191
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    3956.2700    5496.4800    1674.7600
;
_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         0.749
_refine_diff_density_min         -0.704
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1046 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.53(14)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.1417(3) 0.19598(9) 0.04849(4) 0.0360(3) Uani 1 4 d . . .
O2 O 0.6498(10) 0.3408(2) 0.42543(11) 0.0367(8) Uani 1 4 d . . .
O3 O 0.6574(8) 0.3026(2) 0.34285(10) 0.0304(7) Uani 1 4 d . . .
O4 O 0.8128(10) -0.0454(2) 0.27180(11) 0.0381(9) Uani 1 4 d . . .
C5 C 0.8298(12) 0.0271(3) 0.17100(15) 0.0268(10) Uani 1 4 d . . .
C6 C 1.1514(12) 0.2271(3) 0.15012(15) 0.0275(10) Uani 1 4 d . . .
C7 C 0.9107(12) 0.1690(3) 0.40108(15) 0.0280(11) Uani 1 4 d . . .
C8 C 1.0075(11) 0.1409(3) 0.45125(16) 0.0284(10) Uani 1 4 d . . .
C9 C 1.0866(11) 0.1958(4) 0.20070(14) 0.0283(10) Uani 1 4 d . . .
C10 C 1.2505(11) -0.0286(4) 0.42065(16) 0.0311(11) Uani 1 4 d . . .
C11 C 1.1567(12) -0.0023(3) 0.37054(15) 0.0280(10) Uani 1 4 d . . .
C12 C 0.7238(11) 0.2305(3) 0.30351(16) 0.0290(11) Uani 1 4 d . . .
C13 C 0.9792(11) 0.0969(3) 0.36013(15) 0.0258(10) Uani 1 4 d . . .
C14 C 0.8712(12) 0.1310(3) 0.30891(15) 0.0269(10) Uani 1 4 d . . .
C15 C 1.0549(12) 0.1588(4) 0.11152(15) 0.0317(12) Uani 1 4 d . . .
C16 C 0.9266(12) 0.0946(3) 0.21133(15) 0.0266(11) Uani 1 4 d . . .
C17 C 0.8894(13) 0.0581(3) 0.12054(15) 0.0305(11) Uani 1 4 d . . .
C18 C 0.7356(12) 0.2740(4) 0.39361(16) 0.0302(11) Uani 1 4 d . . .
C19 C 0.8681(12) 0.0528(3) 0.26479(15) 0.0276(10) Uani 1 4 d . . .
C20 C 1.1759(12) 0.0428(3) 0.46068(15) 0.0312(11) Uani 1 4 d . . .
H1 H 0.71984 -0.03982 0.17797 0.0322 Uiso 1 4 calc R . .
H2 H 1.26081 0.29409 0.14301 0.0331 Uiso 1 4 calc R . .
H3 H 0.95553 0.18886 0.47806 0.0341 Uiso 1 4 calc R . .
H4 H 1.14811 0.24266 0.22745 0.0340 Uiso 1 4 calc R . .
H5 H 1.36389 -0.09515 0.42722 0.0373 Uiso 1 4 calc R . .
H6 H 1.21225 -0.05021 0.34387 0.0336 Uiso 1 4 calc R . .
H7 H 0.8238 0.01281 0.09343 0.0365 Uiso 1 4 calc R . .
H8 H 1.24002 0.0245 0.4939 0.0375 Uiso 1 4 calc R . .
H9 H 0.66354 0.25236 0.27059 0.0348 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
Cl1 C15 1.741(4) yes . .
O2 C18 1.204(5) yes . .
O3 C12 1.371(5) yes . .
O3 C18 1.404(5) yes . .
O4 C19 1.216(5) yes . .
C5 C16 1.383(6) yes . .
C5 C17 1.390(6) yes . .
C6 C9 1.398(5) yes . .
C6 C15 1.355(6) yes . .
C7 C8 1.406(6) yes . .
C7 C13 1.404(6) yes . .
C7 C18 1.448(6) yes . .
C8 C20 1.373(6) yes . .
C9 C16 1.395(6) yes . .
C10 C11 1.396(6) yes . .
C10 C20 1.385(6) yes . .
C11 C13 1.406(6) yes . .
C12 C14 1.335(6) yes . .
C13 C14 1.462(6) yes . .
C14 C19 1.489(6) yes . .
C15 C17 1.392(6) yes . .
C16 C19 1.503(6) yes . .
C5 H1 0.930 no . .
C6 H2 0.930 no . .
C8 H3 0.930 no . .
C9 H4 0.930 no . .
C10 H5 0.930 no . .
C11 H6 0.930 no . .
C12 H9 0.930 no . .
C17 H7 0.930 no . .
C20 H8 0.930 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
C12 O3 C18 120.9(3) yes . . .
C16 C5 C17 121.4(4) yes . . .
C9 C6 C15 119.4(4) yes . . .
C8 C7 C13 120.9(4) yes . . .
C8 C7 C18 117.4(4) yes . . .
C13 C7 C18 121.7(4) yes . . .
C7 C8 C20 120.1(4) yes . . .
C6 C9 C16 120.3(4) yes . . .
C11 C10 C20 120.9(4) yes . . .
C10 C11 C13 120.1(4) yes . . .
O3 C12 C14 124.7(4) yes . . .
C7 C13 C11 118.1(4) yes . . .
C7 C13 C14 118.1(4) yes . . .
C11 C13 C14 123.8(4) yes . . .
C12 C14 C13 118.1(4) yes . . .
C12 C14 C19 118.8(4) yes . . .
C13 C14 C19 122.3(4) yes . . .
Cl1 C15 C6 119.7(3) yes . . .
Cl1 C15 C17 118.3(3) yes . . .
C6 C15 C17 122.0(4) yes . . .
C5 C16 C9 118.8(4) yes . . .
C5 C16 C19 118.1(4) yes . . .
C9 C16 C19 123.0(4) yes . . .
C5 C17 C15 118.1(4) yes . . .
O2 C18 O3 115.4(4) yes . . .
O2 C18 C7 128.3(4) yes . . .
O3 C18 C7 116.3(3) yes . . .
O4 C19 C14 120.0(4) yes . . .
O4 C19 C16 119.5(4) yes . . .
C14 C19 C16 120.5(3) yes . . .
C8 C20 C10 119.9(4) yes . . .
C16 C5 H1 118.954 no . . .
C17 C5 H1 119.655 no . . .
C9 C6 H2 120.345 no . . .
C15 C6 H2 120.245 no . . .
C7 C8 H3 119.767 no . . .
C20 C8 H3 120.134 no . . .
C6 C9 H4 120.085 no . . .
C16 C9 H4 119.637 no . . .
C11 C10 H5 119.449 no . . .
C20 C10 H5 119.601 no . . .
C10 C11 H6 120.203 no . . .
C13 C11 H6 119.678 no . . .
O3 C12 H9 117.892 no . . .
C14 C12 H9 117.371 no . . .
C5 C17 H7 121.354 no . . .
C15 C17 H7 120.530 no . . .
C8 C20 H8 119.921 no . . .
C10 C20 H8 120.203 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
C12 O3 C18 O2 -176.1(3) no . . . .
C12 O3 C18 C7 4.3(5) no . . . .
C18 O3 C12 C14 -1.7(6) no . . . .
C16 C5 C17 C15 0.9(7) no . . . .
C17 C5 C16 C9 0.1(6) no . . . .
C17 C5 C16 C19 -177.2(4) no . . . .
C9 C6 C15 Cl1 -178.8(3) no . . . .
C9 C6 C15 C17 0.6(7) no . . . .
C15 C6 C9 C16 0.5(6) no . . . .
C8 C7 C13 C11 -1.9(6) no . . . .
C8 C7 C13 C14 179.9(3) no . . . .
C13 C7 C8 C20 0.9(6) no . . . .
C8 C7 C18 O2 -2.6(7) no . . . .
C8 C7 C18 O3 176.9(3) no . . . .
C18 C7 C8 C20 -179.6(3) no . . . .
C13 C7 C18 O2 176.8(4) no . . . .
C13 C7 C18 O3 -3.7(6) no . . . .
C18 C7 C13 C11 178.7(4) no . . . .
C18 C7 C13 C14 0.5(6) no . . . .
C7 C8 C20 C10 0.1(6) no . . . .
C6 C9 C16 C5 -0.9(6) no . . . .
C6 C9 C16 C19 176.3(4) no . . . .
C11 C10 C20 C8 -0.0(6) no . . . .
C20 C10 C11 C13 -1.0(6) no . . . .
C10 C11 C13 C7 2.0(6) no . . . .
C10 C11 C13 C14 180.0(4) no . . . .
O3 C12 C14 C13 -1.8(6) no . . . .
O3 C12 C14 C19 168.6(3) no . . . .
C7 C13 C14 C12 2.3(6) no . . . .
C7 C13 C14 C19 -167.8(4) no . . . .
C11 C13 C14 C12 -175.8(4) no . . . .
C11 C13 C14 C19 14.2(7) no . . . .
C12 C14 C19 O4 -139.0(4) no . . . .
C12 C14 C19 C16 39.9(6) no . . . .
C13 C14 C19 O4 31.0(7) no . . . .
C13 C14 C19 C16 -150.1(4) no . . . .
Cl1 C15 C17 C5 178.1(3) no . . . .
C6 C15 C17 C5 -1.3(7) no . . . .
C5 C16 C19 O4 16.3(6) no . . . .
C5 C16 C19 C14 -162.6(4) no . . . .
C9 C16 C19 O4 -160.9(4) no . . . .
C9 C16 C19 C14 20.2(6) 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
O2 C8 2.858(5) no . .
O2 C12 3.465(5) no . .
O3 C13 2.810(5) no . .
O4 C5 2.777(5) no . .
O4 C11 2.951(5) no . .
O4 C12 3.441(5) no . .
O4 C13 2.947(5) no . .
C5 C6 2.766(6) no . .
C7 C10 2.767(6) no . .
C7 C12 2.753(6) no . .
C8 C11 2.787(6) no . .
C9 C12 3.062(6) no . .
C9 C14 3.051(5) no . .
C9 C17 2.779(6) no . .
C11 C19 3.056(6) no . .
C12 C16 3.017(6) no . .
C13 C20 2.814(6) no . .
C14 C18 2.854(6) no . .
C15 C16 2.767(6) no . .
Cl1 Cl1 3.4465(16) no . 2_455
Cl1 Cl1 3.4465(16) no . 2_555
O2 C7 3.591(6) no . 1_455
O2 C8 3.528(5) no . 1_455
O2 C8 3.279(5) no . 2_456
O2 C17 3.559(5) no . 3_655
O2 C17 3.389(5) no . 3_755
O2 C20 3.293(5) no . 2_456
O3 C5 3.318(5) no . 3_655
O3 C5 3.375(5) no . 3_755
O4 C6 3.419(5) no . 3_745
O4 C9 3.223(5) no . 3_745
C5 O3 3.318(5) no . 3_645
C5 O3 3.375(5) no . 3_745
C6 O4 3.419(5) no . 3_755
C6 C11 3.512(6) no . 3_755
C6 C17 3.595(6) no . 1_655
C7 O2 3.591(6) no . 1_655
C7 C10 3.532(6) no . 1_455
C7 C18 3.444(6) no . 1_655
C7 C20 3.585(6) no . 1_455
C8 O2 3.528(5) no . 1_655
C8 O2 3.279(5) no . 2_556
C8 C18 3.578(6) no . 1_655
C8 C20 3.443(6) no . 1_455
C9 O4 3.223(5) no . 3_755
C9 C16 3.488(6) no . 1_655
C10 C7 3.532(6) no . 1_655
C10 C13 3.573(6) no . 1_655
C11 C6 3.512(6) no . 3_745
C11 C13 3.416(6) no . 1_655
C11 C14 3.584(6) no . 1_655
C12 C14 3.518(6) no . 1_455
C13 C10 3.573(6) no . 1_455
C13 C11 3.416(6) no . 1_455
C14 C11 3.584(6) no . 1_455
C14 C12 3.518(6) no . 1_655
C15 C17 3.463(7) no . 1_655
C16 C9 3.488(6) no . 1_455
C17 O2 3.559(5) no . 3_645
C17 O2 3.389(5) no . 3_745
C17 C6 3.595(6) no . 1_455
C17 C15 3.463(7) no . 1_455
C18 C7 3.444(6) no . 1_455
C18 C8 3.578(6) no . 1_455
C20 O2 3.293(5) no . 2_556
C20 C7 3.585(6) no . 1_655
C20 C8 3.443(6) no . 1_655
Cl1 H2 2.7778 no . .
Cl1 H7 2.7865 no . .
O2 H3 2.5775 no . .
O4 H1 2.4805 no . .
O4 H6 2.4395 no . .
C5 H4 3.2307 no . .
C6 H7 3.2357 no . .
C7 H6 3.2513 no . .
C7 H8 3.2475 no . .
C8 H5 3.2227 no . .
C9 H1 3.2284 no . .
C9 H9 2.5481 no . .
C10 H3 3.2278 no . .
C11 H8 3.2575 no . .
C12 H4 2.5848 no . .
C13 H3 3.2774 no . .
C13 H5 3.2634 no . .
C13 H9 3.2376 no . .
C14 H4 2.7379 no . .
C14 H6 2.7102 no . .
C15 H1 3.2289 no . .
C15 H4 3.2153 no . .
C16 H2 3.2622 no . .
C16 H7 3.2605 no . .
C16 H9 2.6553 no . .
C17 H2 3.2393 no . .
C18 H3 2.5793 no . .
C18 H9 3.2391 no . .
C19 H1 2.5938 no . .
C19 H4 2.7125 no . .
C19 H6 2.7557 no . .
C19 H9 2.5349 no . .
C20 H6 3.2560 no . .
H1 H7 2.3345 no . .
H2 H4 2.3342 no . .
H3 H8 2.3033 no . .
H4 H9 2.1941 no . .
H5 H6 2.3211 no . .
H5 H8 2.3122 no . .
Cl1 H5 3.2513 no . 3_755
Cl1 H5 3.2253 no . 3_855
Cl1 H5 3.3953 no . 4_754
Cl1 H8 3.0491 no . 4_754
O2 H1 3.3809 no . 3_655
O2 H3 3.5331 no . 1_455
O2 H3 2.6574 no . 2_456
O2 H7 2.8120 no . 3_655
O2 H7 2.9495 no . 3_755
O2 H8 2.6840 no . 2_456
O3 H1 2.4567 no . 3_655
O3 H1 3.1185 no . 3_755
O3 H7 3.5584 no . 3_655
O4 H2 2.9630 no . 3_745
O4 H4 2.5569 no . 3_745
O4 H6 2.9956 no . 1_455
O4 H9 3.2511 no . 3_645
O4 H9 3.3586 no . 3_745
C5 H1 3.5475 no . 1_655
C6 H2 3.5501 no . 1_455
C6 H5 3.5581 no . 3_755
C6 H5 3.4929 no . 3_855
C6 H6 3.0336 no . 3_755
C8 H3 3.4922 no . 2_456
C8 H3 3.2608 no . 2_556
C8 H8 3.4729 no . 1_455
C9 H6 3.4725 no . 3_755
C9 H9 2.9673 no . 1_655
C10 H2 3.3551 no . 3_745
C10 H2 3.3043 no . 3_845
C10 H5 3.5329 no . 1_455
C11 H2 2.9589 no . 3_745
C11 H2 3.3515 no . 3_845
C11 H5 3.5903 no . 1_455
C12 H1 3.2929 no . 3_655
C12 H1 3.5407 no . 3_755
C12 H4 2.9927 no . 1_455
C13 H6 3.4868 no . 1_455
C14 H6 3.4817 no . 1_455
C14 H9 3.5458 no . 1_655
C15 H2 3.5787 no . 1_455
C15 H5 3.5272 no . 3_755
C15 H7 3.4925 no . 1_655
C16 H1 3.5826 no . 1_655
C16 H4 3.5303 no . 1_455
C18 H1 3.4128 no . 3_655
C18 H3 3.5549 no . 2_456
C18 H7 3.3619 no . 3_755
C19 H6 3.5039 no . 1_455
C20 H3 3.5263 no . 1_655
H1 O2 3.3809 no . 3_645
H1 O3 2.4567 no . 3_645
H1 O3 3.1185 no . 3_745
H1 C5 3.5475 no . 1_455
H1 C12 3.2929 no . 3_645
H1 C12 3.5407 no . 3_745
H1 C16 3.5826 no . 1_455
H1 C18 3.4128 no . 3_645
H1 H9 3.2063 no . 3_645
H2 O4 2.9630 no . 3_755
H2 C6 3.5501 no . 1_655
H2 C10 3.3551 no . 3_755
H2 C10 3.3043 no . 3_855
H2 C11 2.9589 no . 3_755
H2 C11 3.3515 no . 3_855
H2 C15 3.5787 no . 1_655
H2 H5 3.3188 no . 3_755
H2 H5 2.6958 no . 3_855
H2 H6 2.6450 no . 3_755
H2 H6 2.7938 no . 3_855
H3 O2 3.5331 no . 1_655
H3 O2 2.6574 no . 2_556
H3 C8 3.2608 no . 2_456
H3 C8 3.4922 no . 2_556
H3 C18 3.5548 no . 2_556
H3 C20 3.5263 no . 1_455
H3 H3 2.6909 no . 2_456
H3 H3 2.6909 no . 2_556
H3 H8 3.4324 no . 1_455
H4 O4 2.5569 no . 3_755
H4 C12 2.9927 no . 1_655
H4 C16 3.5303 no . 1_655
H4 H6 3.4132 no . 3_755
H4 H9 2.2973 no . 1_655
H5 Cl1 3.2513 no . 3_745
H5 Cl1 3.2253 no . 3_845
H5 Cl1 3.3953 no . 4_755
H5 C6 3.5581 no . 3_745
H5 C6 3.4929 no . 3_845
H5 C10 3.5329 no . 1_655
H5 C11 3.5903 no . 1_655
H5 C15 3.5272 no . 3_745
H5 H2 3.3188 no . 3_745
H5 H2 2.6958 no . 3_845
H6 O4 2.9956 no . 1_655
H6 C6 3.0336 no . 3_745
H6 C9 3.4725 no . 3_745
H6 C13 3.4868 no . 1_655
H6 C14 3.4817 no . 1_655
H6 C19 3.5039 no . 1_655
H6 H2 2.6450 no . 3_745
H6 H2 2.7938 no . 3_845
H6 H4 3.4132 no . 3_745
H7 O2 2.8120 no . 3_645
H7 O2 2.9495 no . 3_745
H7 O3 3.5584 no . 3_645
H7 C15 3.4925 no . 1_455
H7 C18 3.3619 no . 3_745
H7 H8 3.4279 no . 4_654
H7 H8 3.1357 no . 4_754
H8 Cl1 3.0491 no . 4_755
H8 O2 2.6840 no . 2_556
H8 C8 3.4729 no . 1_655
H8 H3 3.4324 no . 1_655
H8 H7 3.4279 no . 4_655
H8 H7 3.1357 no . 4_755
H9 O4 3.2511 no . 3_655
H9 O4 3.3586 no . 3_755
H9 C9 2.9673 no . 1_455
H9 C14 3.5458 no . 1_455
H9 H1 3.2063 no . 3_655
H9 H4 2.2973 no . 1_455

#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_1822______________________
_database_code_depnum_ccdc_archive 'CCDC 1576343'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C9 H4 I N O4'
_chemical_formula_moiety         'C9 H4 I N O4'
_chemical_formula_weight         317.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.7490(6)
_cell_length_b                   9.0176(6)
_cell_length_c                   12.1670(8)
_cell_angle_alpha                92.7120(16)
_cell_angle_beta                 100.2659(15)
_cell_angle_gamma                92.8365(16)
_cell_volume                     941.85(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7935
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600.00
_exptl_absorpt_coefficient_mu    3.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_T_max  0.712

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

_diffrn_ambient_temperature      123
_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            8402
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.160
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using reflections with F² > 2.0 sigma(F²).
    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             4216
_reflns_number_gt                3238
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3238
_refine_ls_number_parameters     279
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    2943.7500    4116.6300    1266.0600
;
_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         1.730
_refine_diff_density_min         -1.700
_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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.39266(5) 0.75291(5) 0.82449(4) 0.02703(11) Uani 1 2 d . . .
I2 I 0.11238(5) 0.23661(5) 1.16369(4) 0.02745(12) Uani 1 2 d . . .
O3 O 0.2081(5) -0.2117(5) 1.0770(4) 0.0267(12) Uani 1 2 d . . .
O4 O 0.1494(6) -0.4385(6) 1.1205(4) 0.0363(14) Uani 1 2 d . . .
O5 O 0.3079(5) 0.3099(5) 0.9242(4) 0.0307(13) Uani 1 2 d . . .
O6 O 0.3597(6) 0.0828(5) 0.8776(4) 0.0326(13) Uani 1 2 d . . .
O27 O -0.1522(6) -0.5099(5) 1.4238(4) 0.0334(13) Uani 1 2 d . . .
O28 O -0.2014(7) -0.3193(6) 1.5248(5) 0.0455(16) Uani 1 2 d . . .
O29 O 0.6545(5) -0.0105(5) 0.5713(4) 0.0310(13) Uani 1 2 d . . .
O30 O 0.7167(6) 0.1709(6) 0.4750(5) 0.0397(15) Uani 1 2 d . . .
N25 N -0.1496(6) -0.3757(7) 1.4462(5) 0.0300(15) Uani 1 2 d . . .
N26 N 0.6563(6) 0.1223(6) 0.5507(5) 0.0282(15) Uani 1 2 d . . .
C7 C 0.1366(8) -0.3070(8) 1.1384(5) 0.0264(16) Uani 1 2 d . . .
C8 C 0.1942(8) -0.0599(7) 1.0881(6) 0.0270(16) Uani 1 2 d . . .
C9 C 0.1199(7) 0.0068(7) 1.1609(6) 0.0266(16) Uani 1 2 d . . .
C10 C 0.0454(7) -0.0863(7) 1.2344(5) 0.0207(14) Uani 1 2 d . . .
C11 C 0.0548(7) -0.2430(7) 1.2236(5) 0.0210(15) Uani 1 2 d . . .
C12 C -0.0088(7) -0.3383(7) 1.2911(5) 0.0231(15) Uani 1 2 d . . .
C13 C -0.0818(7) -0.2752(7) 1.3725(5) 0.0252(16) Uani 1 2 d . . .
C14 C -0.0967(7) -0.1225(7) 1.3866(5) 0.0236(16) Uani 1 2 d . . .
C15 C -0.0327(7) -0.0287(7) 1.3178(6) 0.0246(16) Uani 1 2 d . . .
C16 C 0.3734(7) 0.2104(7) 0.8576(5) 0.0252(16) Uani 1 2 d . . .
C17 C 0.4503(7) 0.2710(7) 0.7709(5) 0.0222(15) Uani 1 2 d . . .
C18 C 0.4622(7) 0.4249(7) 0.7569(5) 0.0228(15) Uani 1 2 d . . .
C19 C 0.3920(7) 0.5226(7) 0.8315(5) 0.0228(15) Uani 1 2 d . . .
C20 C 0.3198(8) 0.4592(7) 0.9086(6) 0.0281(17) Uani 1 2 d . . .
C21 C 0.5116(7) 0.1702(7) 0.7012(5) 0.0217(15) Uani 1 2 d . . .
C22 C 0.5865(7) 0.2238(7) 0.6210(5) 0.0221(15) Uani 1 2 d . . .
C23 C 0.6020(7) 0.3787(7) 0.6059(5) 0.0241(16) Uani 1 2 d . . .
C24 C 0.5394(7) 0.4774(7) 0.6733(5) 0.0223(15) Uani 1 2 d . . .
H1 H 0.2408 0.00118 1.04244 0.0330 Uiso 1 2 calc R . .
H2 H -0.0008 -0.44049 1.2821 0.0275 Uiso 1 2 calc R . .
H3 H -0.14632 -0.08291 1.44187 0.0291 Uiso 1 2 calc R . .
H4 H -0.04196 0.07334 1.32607 0.0296 Uiso 1 2 calc R . .
H5 H 0.27541 0.52245 0.95508 0.0348 Uiso 1 2 calc R . .
H6 H 0.50156 0.06826 0.70906 0.0261 Uiso 1 2 calc R . .
H7 H 0.65227 0.41142 0.54953 0.0294 Uiso 1 2 calc R . .
H8 H 0.5502 0.57925 0.66519 0.0270 Uiso 1 2 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  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
I1 C19 2.082(6) yes . .
I2 C9 2.075(7) yes . .
O3 C7 1.365(8) yes . .
O3 C8 1.382(8) yes . .
O4 C7 1.210(8) yes . .
O5 C16 1.392(8) yes . .
O5 C20 1.371(8) yes . .
O6 C16 1.192(8) yes . .
O27 N25 1.226(8) yes . .
O28 N25 1.229(9) yes . .
O29 N26 1.234(7) yes . .
O30 N26 1.228(8) yes . .
N25 C13 1.480(9) yes . .
N26 C22 1.453(9) yes . .
C7 C11 1.473(10) yes . .
C8 C9 1.329(10) yes . .
C9 C10 1.468(9) yes . .
C10 C11 1.420(9) yes . .
C10 C15 1.414(10) yes . .
C11 C12 1.380(9) yes . .
C12 C13 1.386(10) yes . .
C13 C14 1.396(9) yes . .
C14 C15 1.384(10) yes . .
C16 C17 1.461(10) yes . .
C17 C18 1.407(9) yes . .
C17 C21 1.403(9) yes . .
C18 C19 1.468(9) yes . .
C18 C24 1.405(9) yes . .
C19 C20 1.354(10) yes . .
C21 C22 1.363(9) yes . .
C22 C23 1.420(9) yes . .
C23 C24 1.380(9) yes . .
C8 H1 0.930 no . .
C12 H2 0.930 no . .
C14 H3 0.930 no . .
C15 H4 0.930 no . .
C20 H5 0.930 no . .
C21 H6 0.930 no . .
C23 H7 0.930 no . .
C24 H8 0.930 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
C7 O3 C8 121.1(5) yes . . .
C16 O5 C20 119.9(6) yes . . .
O27 N25 O28 124.3(6) yes . . .
O27 N25 C13 117.7(6) yes . . .
O28 N25 C13 118.0(6) yes . . .
O29 N26 O30 122.6(6) yes . . .
O29 N26 C22 117.9(6) yes . . .
O30 N26 C22 119.5(6) yes . . .
O3 C7 O4 117.0(6) yes . . .
O3 C7 C11 118.1(6) yes . . .
O4 C7 C11 124.9(6) yes . . .
O3 C8 C9 124.6(6) yes . . .
I2 C9 C8 118.5(5) yes . . .
I2 C9 C10 123.4(5) yes . . .
C8 C9 C10 118.2(6) yes . . .
C9 C10 C11 118.6(6) yes . . .
C9 C10 C15 123.6(6) yes . . .
C11 C10 C15 117.7(6) yes . . .
C7 C11 C10 119.2(6) yes . . .
C7 C11 C12 118.4(6) yes . . .
C10 C11 C12 122.4(6) yes . . .
C11 C12 C13 117.3(6) yes . . .
N25 C13 C12 118.0(6) yes . . .
N25 C13 C14 118.8(6) yes . . .
C12 C13 C14 123.2(6) yes . . .
C13 C14 C15 118.7(6) yes . . .
C10 C15 C14 120.8(6) yes . . .
O5 C16 O6 115.6(6) yes . . .
O5 C16 C17 117.7(6) yes . . .
O6 C16 C17 126.7(6) yes . . .
C16 C17 C18 121.4(6) yes . . .
C16 C17 C21 117.7(6) yes . . .
C18 C17 C21 120.9(6) yes . . .
C17 C18 C19 117.5(6) yes . . .
C17 C18 C24 119.1(6) yes . . .
C19 C18 C24 123.3(6) yes . . .
I1 C19 C18 124.2(5) yes . . .
I1 C19 C20 117.7(5) yes . . .
C18 C19 C20 118.1(6) yes . . .
O5 C20 C19 125.3(6) yes . . .
C17 C21 C22 119.0(6) yes . . .
N26 C22 C21 120.1(6) yes . . .
N26 C22 C23 118.5(6) yes . . .
C21 C22 C23 121.4(6) yes . . .
C22 C23 C24 119.5(6) yes . . .
C18 C24 C23 120.1(6) yes . . .
O3 C8 H1 118.665 no . . .
C9 C8 H1 116.739 no . . .
C11 C12 H2 120.468 no . . .
C13 C12 H2 122.226 no . . .
C13 C14 H3 121.467 no . . .
C15 C14 H3 119.852 no . . .
C10 C15 H4 119.569 no . . .
C14 C15 H4 119.655 no . . .
O5 C20 H5 117.534 no . . .
C19 C20 H5 117.187 no . . .
C17 C21 H6 121.021 no . . .
C22 C21 H6 120.026 no . . .
C22 C23 H7 119.213 no . . .
C24 C23 H7 121.229 no . . .
C18 C24 H8 119.445 no . . .
C23 C24 H8 120.453 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
C7 O3 C8 C9 3.7(8) no . . . .
C8 O3 C7 O4 177.1(5) no . . . .
C8 O3 C7 C11 -4.9(7) no . . . .
C16 O5 C20 C19 0.0(8) no . . . .
C20 O5 C16 O6 179.0(5) no . . . .
C20 O5 C16 C17 -1.4(7) no . . . .
O27 N25 C13 C12 -7.6(7) no . . . .
O27 N25 C13 C14 171.3(5) no . . . .
O28 N25 C13 C12 173.4(5) no . . . .
O28 N25 C13 C14 -7.8(8) no . . . .
O29 N26 C22 C21 -4.8(7) no . . . .
O29 N26 C22 C23 173.5(4) no . . . .
O30 N26 C22 C21 176.4(5) no . . . .
O30 N26 C22 C23 -5.3(7) no . . . .
O3 C7 C11 C10 3.6(8) no . . . .
O3 C7 C11 C12 -175.7(4) no . . . .
O4 C7 C11 C10 -178.7(5) no . . . .
O4 C7 C11 C12 2.1(9) no . . . .
O3 C8 C9 I2 -179.9(4) no . . . .
O3 C8 C9 C10 -0.7(9) no . . . .
I2 C9 C10 C11 178.5(3) no . . . .
I2 C9 C10 C15 -3.0(7) no . . . .
C8 C9 C10 C11 -0.6(8) no . . . .
C8 C9 C10 C15 177.8(5) no . . . .
C9 C10 C11 C7 -0.8(7) no . . . .
C9 C10 C11 C12 178.4(4) no . . . .
C9 C10 C15 C14 -178.1(5) no . . . .
C11 C10 C15 C14 0.4(8) no . . . .
C15 C10 C11 C7 -179.4(4) no . . . .
C15 C10 C11 C12 -0.1(8) no . . . .
C7 C11 C12 C13 178.4(4) no . . . .
C10 C11 C12 C13 -0.8(8) no . . . .
C11 C12 C13 N25 -179.6(4) no . . . .
C11 C12 C13 C14 1.7(8) no . . . .
N25 C13 C14 C15 179.8(4) no . . . .
C12 C13 C14 C15 -1.5(8) no . . . .
C13 C14 C15 C10 0.4(8) no . . . .
O5 C16 C17 C18 1.9(8) no . . . .
O5 C16 C17 C21 -177.8(4) no . . . .
O6 C16 C17 C18 -178.5(5) no . . . .
O6 C16 C17 C21 1.8(9) no . . . .
C16 C17 C18 C19 -1.0(8) no . . . .
C16 C17 C18 C24 179.0(5) no . . . .
C16 C17 C21 C22 -178.8(4) no . . . .
C18 C17 C21 C22 1.5(8) no . . . .
C21 C17 C18 C19 178.7(4) no . . . .
C21 C17 C18 C24 -1.3(8) no . . . .
C17 C18 C19 I1 -179.1(4) no . . . .
C17 C18 C19 C20 -0.3(7) no . . . .
C17 C18 C24 C23 0.2(8) no . . . .
C19 C18 C24 C23 -179.7(5) no . . . .
C24 C18 C19 I1 0.9(8) no . . . .
C24 C18 C19 C20 179.6(5) no . . . .
I1 C19 C20 O5 179.7(4) no . . . .
C18 C19 C20 O5 0.9(9) no . . . .
C17 C21 C22 N26 177.6(4) no . . . .
C17 C21 C22 C23 -0.7(8) no . . . .
N26 C22 C23 C24 -178.7(4) no . . . .
C21 C22 C23 C24 -0.4(8) no . . . .
C22 C23 C24 C18 0.6(8) 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
I1 C24 3.454(6) no . .
I2 C15 3.439(7) no . .
O3 C10 2.810(8) no . .
O4 C8 3.467(8) no . .
O4 C12 2.830(9) no . .
O5 C18 2.842(8) no . .
O6 C20 3.439(8) no . .
O6 C21 2.840(9) no . .
O27 C12 2.709(8) no . .
O27 C14 3.565(8) no . .
O28 C12 3.556(9) no . .
O28 C14 2.737(9) no . .
O29 C21 2.716(8) no . .
O29 C23 3.576(8) no . .
O30 C21 3.544(9) no . .
O30 C23 2.744(9) no . .
C7 C9 2.843(9) no . .
C8 C11 2.777(9) no . .
C10 C13 2.777(9) no . .
C11 C14 2.783(9) no . .
C12 C15 2.818(9) no . .
C16 C19 2.848(9) no . .
C17 C20 2.757(10) no . .
C17 C23 2.782(9) no . .
C18 C22 2.785(9) no . .
C21 C24 2.811(9) no . .
I1 O6 3.053(5) no . 1_565
I2 O4 3.012(5) no . 1_565
O3 C17 3.305(7) no . 2_657
O3 C21 3.300(7) no . 2_657
O4 I2 3.012(5) no . 1_545
O4 C18 3.453(8) no . 2_657
O4 C20 3.317(9) no . 1_545
O4 C24 3.401(7) no . 2_657
O5 C11 3.367(7) no . 2_557
O5 C12 3.385(7) no . 2_557
O6 I1 3.053(5) no . 1_545
O6 C8 3.429(9) no . .
O6 C10 3.566(7) no . 2_557
O6 C15 3.378(7) no . 2_557
O27 O27 2.954(6) no . 2_548
O27 O28 3.493(8) no . 2_548
O27 O30 3.176(7) no . 1_446
O27 N25 3.078(7) no . 2_548
O27 C18 3.319(7) no . 2_557
O27 C19 3.418(7) no . 2_557
O27 C23 3.499(9) no . 1_446
O27 C24 3.415(8) no . 2_557
O28 O27 3.493(8) no . 2_548
O28 O29 3.181(8) no . 1_456
O28 C23 3.427(9) no . 1_446
O28 C23 3.585(8) no . 2_557
O29 O28 3.181(8) no . 1_654
O29 O29 2.960(6) no . 2_656
O29 O30 3.429(7) no . 2_656
O29 N26 2.960(7) no . 2_656
O29 C9 3.494(8) no . 2_657
O29 C10 3.257(7) no . 2_657
O29 C14 3.543(9) no . 1_654
O29 C15 3.338(7) no . 2_657
O29 C21 3.578(7) no . 2_656
O29 C22 3.321(7) no . 2_656
O30 O27 3.176(7) no . 1_664
O30 O29 3.429(7) no . 2_656
O30 C13 3.458(7) no . 2_657
O30 C14 3.406(9) no . 1_654
O30 C14 3.507(8) no . 2_657
N25 O27 3.078(7) no . 2_548
N25 C17 3.577(8) no . 2_557
N25 C18 3.339(8) no . 2_557
N25 C24 3.519(8) no . 2_557
N26 O29 2.960(7) no . 2_656
N26 N26 3.436(7) no . 2_656
N26 C10 3.389(8) no . 2_657
N26 C11 3.477(7) no . 2_657
N26 C15 3.555(8) no . 2_657
C7 C17 3.580(9) no . 2_657
C7 C21 3.473(8) no . 2_657
C7 C22 3.477(8) no . 2_657
C8 O6 3.429(9) no . .
C8 C21 3.511(8) no . 2_657
C9 O29 3.494(8) no . 2_657
C10 O6 3.566(7) no . 2_557
C10 O29 3.257(7) no . 2_657
C10 N26 3.389(8) no . 2_657
C11 O5 3.367(7) no . 2_557
C11 N26 3.477(7) no . 2_657
C11 C22 3.355(8) no . 2_657
C12 O5 3.385(7) no . 2_557
C12 C20 3.405(8) no . 2_557
C12 C23 3.598(8) no . 2_657
C13 O30 3.458(7) no . 2_657
C13 C16 3.528(8) no . 2_557
C13 C17 3.384(8) no . 2_557
C13 C18 3.586(8) no . 2_557
C14 O29 3.543(9) no . 1_456
C14 O30 3.406(9) no . 1_456
C14 O30 3.507(8) no . 2_657
C14 C14 3.570(8) no . 2_558
C14 C16 3.513(8) no . 2_557
C14 C17 3.503(8) no . 2_557
C14 C21 3.595(8) no . 2_557
C15 O6 3.378(7) no . 2_557
C15 O29 3.338(7) no . 2_657
C15 N26 3.555(8) no . 2_657
C16 C13 3.528(8) no . 2_557
C16 C14 3.513(8) no . 2_557
C17 O3 3.305(7) no . 2_657
C17 N25 3.577(8) no . 2_557
C17 C7 3.580(9) no . 2_657
C17 C13 3.384(8) no . 2_557
C17 C14 3.503(8) no . 2_557
C18 O4 3.453(8) no . 2_657
C18 O27 3.319(7) no . 2_557
C18 N25 3.339(8) no . 2_557
C18 C13 3.586(8) no . 2_557
C19 O27 3.418(7) no . 2_557
C20 O4 3.317(9) no . 1_565
C20 C12 3.405(8) no . 2_557
C20 C20 3.542(9) no . 2_667
C21 O3 3.300(7) no . 2_657
C21 O29 3.578(7) no . 2_656
C21 C7 3.473(8) no . 2_657
C21 C8 3.511(8) no . 2_657
C21 C14 3.595(8) no . 2_557
C22 O29 3.321(7) no . 2_656
C22 C7 3.477(8) no . 2_657
C22 C11 3.355(8) no . 2_657
C23 O27 3.499(9) no . 1_664
C23 O28 3.427(9) no . 1_664
C23 O28 3.585(8) no . 2_557
C23 C12 3.598(8) no . 2_657
C24 O4 3.401(7) no . 2_657
C24 O27 3.415(8) no . 2_557
C24 N25 3.519(8) no . 2_557
I1 H5 2.9289 no . .
I1 H8 2.9979 no . .
I2 H1 2.9114 no . .
I2 H4 2.9873 no . .
O4 H2 2.5519 no . .
O6 H6 2.5811 no . .
O27 H2 2.4395 no . .
O28 H3 2.4639 no . .
O29 H6 2.4259 no . .
O30 H7 2.4419 no . .
N25 H2 2.6291 no . .
N25 H3 2.6425 no . .
N26 H6 2.5957 no . .
N26 H7 2.6103 no . .
C7 H1 3.2175 no . .
C7 H2 2.5991 no . .
C9 H4 2.7174 no . .
C10 H1 3.2353 no . .
C10 H2 3.2910 no . .
C10 H3 3.2696 no . .
C11 H4 3.2689 no . .
C12 H3 3.2832 no . .
C13 H4 3.2329 no . .
C14 H2 3.2891 no . .
C16 H5 3.2164 no . .
C16 H6 2.6095 no . .
C17 H8 3.2625 no . .
C18 H5 3.2568 no . .
C18 H6 3.2865 no . .
C18 H7 3.2605 no . .
C19 H8 2.7012 no . .
C21 H7 3.2523 no . .
C22 H8 3.2655 no . .
C23 H6 3.2657 no . .
H3 H4 2.3072 no . .
H7 H8 2.3342 no . .
I1 H6 3.3991 no . 1_565
I2 H2 3.4542 no . 1_565
I2 H8 3.5782 no . 2_667
O3 H5 2.9002 no . 1_545
O3 H6 3.4497 no . 2_657
O4 H5 2.4809 no . 1_545
O5 H1 3.2684 no . .
O6 H1 2.5402 no . .
O6 H1 3.5854 no . 2_657
O6 H4 3.5611 no . 2_557
O27 H7 2.5859 no . 1_446
O27 H8 3.4734 no . 2_557
O28 H2 3.5662 no . 2_548
O28 H4 3.2434 no . 2_558
O28 H7 2.7429 no . 1_446
O28 H8 3.1229 no . 1_446
O29 H3 2.6338 no . 1_654
O29 H4 3.4817 no . 2_657
O29 H6 3.4454 no . 2_656
O30 H3 2.6819 no . 1_654
O30 H4 3.1483 no . 1_654
O30 H6 3.3045 no . 2_656
O30 H8 3.5919 no . 2_666
N25 H7 2.9910 no . 1_446
N26 H3 3.0093 no . 1_654
N26 H6 3.5412 no . 2_656
C7 H5 3.1053 no . 1_545
C8 H6 3.2983 no . 2_657
C9 H6 3.5195 no . 2_657
C12 H7 3.4774 no . 2_657
C14 H3 3.1571 no . 2_558
C14 H4 3.4895 no . 2_558
C14 H6 3.5914 no . 2_557
C15 H3 3.1539 no . 2_558
C16 H1 3.3291 no . .
C19 H2 3.4846 no . 2_557
C19 H5 3.5912 no . 2_667
C20 H2 3.2877 no . 2_557
C21 H3 3.3913 no . 2_557
C23 H2 3.5184 no . 2_657
C23 H7 3.3715 no . 2_666
C23 H8 3.3767 no . 2_666
C24 H7 3.1580 no . 2_666
H1 O5 3.2684 no . .
H1 O6 2.5402 no . .
H1 O6 3.5854 no . 2_657
H1 C16 3.3291 no . .
H1 H6 3.5361 no . 2_657
H2 I2 3.4542 no . 1_545
H2 O28 3.5662 no . 2_548
H2 C19 3.4846 no . 2_557
H2 C20 3.2877 no . 2_557
H2 C23 3.5184 no . 2_657
H2 H5 3.4347 no . 2_557
H2 H7 3.3477 no . 2_657
H3 O29 2.6338 no . 1_456
H3 O30 2.6819 no . 1_456
H3 N26 3.0093 no . 1_456
H3 C14 3.1571 no . 2_558
H3 C15 3.1539 no . 2_558
H3 C21 3.3913 no . 2_557
H3 H3 2.9870 no . 2_558
H3 H4 2.9997 no . 2_558
H3 H6 3.3285 no . 2_557
H4 O6 3.5611 no . 2_557
H4 O28 3.2434 no . 2_558
H4 O29 3.4817 no . 2_657
H4 O30 3.1483 no . 1_456
H4 C14 3.4895 no . 2_558
H4 H3 2.9997 no . 2_558
H5 O3 2.9002 no . 1_565
H5 O4 2.4809 no . 1_565
H5 C7 3.1053 no . 1_565
H5 C19 3.5912 no . 2_667
H5 H2 3.4347 no . 2_557
H6 I1 3.3991 no . 1_545
H6 O3 3.4497 no . 2_657
H6 O29 3.4454 no . 2_656
H6 O30 3.3045 no . 2_656
H6 N26 3.5412 no . 2_656
H6 C8 3.2983 no . 2_657
H6 C9 3.5195 no . 2_657
H6 C14 3.5914 no . 2_557
H6 H1 3.5361 no . 2_657
H6 H3 3.3285 no . 2_557
H7 O27 2.5859 no . 1_664
H7 O28 2.7429 no . 1_664
H7 N25 2.9910 no . 1_664
H7 C12 3.4774 no . 2_657
H7 C23 3.3715 no . 2_666
H7 C24 3.1580 no . 2_666
H7 H2 3.3477 no . 2_657
H7 H7 3.2501 no . 2_666
H7 H8 2.8907 no . 2_666
H8 I2 3.5782 no . 2_667
H8 O27 3.4734 no . 2_557
H8 O28 3.1229 no . 1_664
H8 O30 3.5919 no . 2_666
H8 C23 3.3767 no . 2_666
H8 H7 2.8907 no . 2_666

#==============================================================================

#==============================================================================
# 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
#==============================================================================
