# 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_201507154ClB
_database_code_depnum_ccdc_archive 'CCDC 1446060'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C38 H34 Cl2 I2 N2 O'
_chemical_formula_moiety         'C38 H34 Cl2 I2 N2 O'
_chemical_formula_weight         859.41
_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                   26.0008(11)
_cell_length_b                   9.3211(4)
_cell_length_c                   15.3597(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.3849(14)
_cell_angle_gamma                90.0000
_cell_volume                     3416.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11915
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      25.32
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_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    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696.00
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.737

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

_diffrn_ambient_temperature      100
_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            13310
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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             3119
_reflns_number_gt                2950
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0414
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3119
_refine_ls_number_parameters     212
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0172P)²+4.8556P] 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          0.002
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.310
_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)
;
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)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# 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 0.399345(5) 0.037453(13) 0.321798(9) 0.01953(5) Uani 1.0 8 d . . .
Cl1 Cl 0.207350(19) 0.49243(5) -0.00838(3) 0.02222(11) Uani 1.0 8 d . . .
O1 O 0.5000 -0.1355(2) 0.2500 0.0261(5) Uani 1.0 4 d . . .
N19 N 0.56300(6) 0.39533(16) 0.47324(10) 0.0127(3) Uani 1.0 8 d . . .
C1 C 0.27486(7) 0.5100(2) 0.07898(13) 0.0156(4) Uani 1.0 8 d . . .
C2 C 0.30660(8) 0.3877(2) 0.11642(13) 0.0172(4) Uani 1.0 8 d . . .
C3 C 0.35986(8) 0.4027(2) 0.18766(13) 0.0163(4) Uani 1.0 8 d . . .
C4 C 0.38169(7) 0.53875(19) 0.22024(13) 0.0140(4) Uani 1.0 8 d . . .
C5 C 0.34912(7) 0.6598(2) 0.17979(13) 0.0157(4) Uani 1.0 8 d . . .
C6 C 0.29555(7) 0.6461(2) 0.10954(13) 0.0151(4) Uani 1.0 8 d . . .
C7 C 0.43720(8) 0.5622(2) 0.29562(13) 0.0156(4) Uani 1.0 8 d . . .
C8 C 0.47473(8) 0.4623(2) 0.34395(13) 0.0150(4) Uani 1.0 8 d . . .
C9 C 0.52967(7) 0.4989(2) 0.41679(13) 0.0140(4) Uani 1.0 8 d . . .
C10 C 0.54910(7) 0.6421(2) 0.42878(13) 0.0163(4) Uani 1.0 8 d . . .
C11 C 0.59968(8) 0.6774(2) 0.49728(13) 0.0174(4) Uani 1.0 8 d . . .
C12 C 0.63537(7) 0.5701(2) 0.55427(13) 0.0157(4) Uani 1.0 8 d . . .
C13 C 0.61720(7) 0.4259(2) 0.53956(12) 0.0140(4) Uani 1.0 8 d . . .
C14 C 0.65398(7) 0.3161(3) 0.59164(13) 0.0176(4) Uani 1.0 8 d . . .
C15 C 0.70671(8) 0.3525(3) 0.65637(13) 0.0206(5) Uani 1.0 8 d . . .
C16 C 0.72460(8) 0.4958(3) 0.67345(14) 0.0217(5) Uani 1.0 8 d . . .
C17 C 0.68921(8) 0.6025(3) 0.62363(13) 0.0201(4) Uani 1.0 8 d . . .
C18 C 0.54301(7) 0.2439(2) 0.46683(13) 0.0158(4) Uani 1.0 8 d . . .
C19 C 0.55989(8) 0.1549(2) 0.40015(14) 0.0211(5) Uani 1.0 8 d . . .
H1 H 0.4457 0.6609 0.3114 0.0163 Uiso 1.0 8 calc R . .
H2 H 0.2921 0.2953 0.0936 0.0207 Uiso 1.0 8 calc R . .
H3 H 0.3816 0.3198 0.2145 0.0196 Uiso 1.0 8 calc R . .
H4 H 0.4661 0.3675 0.3325 0.0181 Uiso 1.0 8 calc R . .
H5 H 0.3639 0.7528 0.2007 0.0189 Uiso 1.0 8 calc R . .
H6 H 0.2735 0.7286 0.0829 0.0182 Uiso 1.0 8 calc R . .
H10 H 0.5264 0.7148 0.3883 0.0196 Uiso 1.0 8 calc R . .
H11 H 0.6110 0.7751 0.5068 0.0209 Uiso 1.0 8 calc R . .
H14 H 0.6425 0.2185 0.5822 0.0211 Uiso 1.0 8 calc R . .
H15 H 0.7317 0.2785 0.6904 0.0247 Uiso 1.0 8 calc R . .
H16 H 0.7609 0.5182 0.7192 0.0260 Uiso 1.0 8 calc R . .
H17 H 0.7009 0.6997 0.6357 0.0242 Uiso 1.0 8 calc R . .
H18A H 0.5017 0.2434 0.4444 0.0190 Uiso 1.0 8 calc R . .
H18B H 0.5587 0.2001 0.5308 0.0190 Uiso 1.0 8 calc R . .
H19A H 0.5408 0.1912 0.3353 0.0254 Uiso 1.0 8 calc R . .
H19B H 0.5493 0.0546 0.4028 0.0254 Uiso 1.0 8 calc R . .
H19C H 0.6005 0.1612 0.4192 0.0254 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
Cl1 C1 1.7432(16) yes . .
N19 C9 1.356(3) yes . .
N19 C13 1.402(2) yes . .
N19 C18 1.494(3) yes . .
C1 C2 1.391(3) yes . .
C1 C6 1.385(3) yes . .
C2 C3 1.390(3) yes . .
C3 C4 1.398(3) yes . .
C4 C5 1.400(3) yes . .
C4 C7 1.465(3) yes . .
C5 C6 1.388(2) yes . .
C7 C8 1.340(3) yes . .
C8 C9 1.463(3) yes . .
C9 C10 1.413(3) yes . .
C10 C11 1.359(3) yes . .
C11 C12 1.408(3) yes . .
C12 C13 1.413(3) yes . .
C12 C17 1.415(3) yes . .
C13 C14 1.412(3) yes . .
C14 C15 1.379(3) yes . .
C15 C16 1.404(3) yes . .
C16 C17 1.365(3) yes . .
C18 C19 1.512(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H1 0.955 no . .
C8 H4 0.911 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 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 N19 C13 121.54(16) yes . . .
C9 N19 C18 120.87(13) yes . . .
C13 N19 C18 117.59(14) yes . . .
Cl1 C1 C2 119.50(14) yes . . .
Cl1 C1 C6 118.93(14) yes . . .
C2 C1 C6 121.57(15) yes . . .
C1 C2 C3 119.03(18) yes . . .
C2 C3 C4 120.62(17) yes . . .
C3 C4 C5 118.96(15) yes . . .
C3 C4 C7 123.44(16) yes . . .
C5 C4 C7 117.60(16) yes . . .
C4 C5 C6 120.93(17) yes . . .
C1 C6 C5 118.87(16) yes . . .
C4 C7 C8 127.35(18) yes . . .
C7 C8 C9 122.47(18) yes . . .
N19 C9 C8 120.35(17) yes . . .
N19 C9 C10 118.97(14) yes . . .
C8 C9 C10 120.67(16) yes . . .
C9 C10 C11 121.08(16) yes . . .
C10 C11 C12 120.35(18) yes . . .
C11 C12 C13 118.71(15) yes . . .
C11 C12 C17 121.82(18) yes . . .
C13 C12 C17 119.45(17) yes . . .
N19 C13 C12 119.04(15) yes . . .
N19 C13 C14 121.58(17) yes . . .
C12 C13 C14 119.37(15) yes . . .
C13 C14 C15 119.07(19) yes . . .
C14 C15 C16 121.99(18) yes . . .
C15 C16 C17 119.25(17) yes . . .
C12 C17 C16 120.80(19) yes . . .
N19 C18 C19 112.09(18) yes . . .
C1 C2 H2 120.473 no . . .
C3 C2 H2 120.500 no . . .
C2 C3 H3 119.686 no . . .
C4 C3 H3 119.698 no . . .
C4 C5 H5 119.540 no . . .
C6 C5 H5 119.528 no . . .
C1 C6 H6 120.569 no . . .
C5 C6 H6 120.561 no . . .
C4 C7 H1 113.664 no . . .
C8 C7 H1 118.965 no . . .
C7 C8 H4 119.784 no . . .
C9 C8 H4 117.739 no . . .
C9 C10 H10 119.453 no . . .
C11 C10 H10 119.469 no . . .
C10 C11 H11 119.827 no . . .
C12 C11 H11 119.828 no . . .
C13 C14 H14 120.459 no . . .
C15 C14 H14 120.469 no . . .
C14 C15 H15 119.007 no . . .
C16 C15 H15 119.004 no . . .
C15 C16 H16 120.377 no . . .
C17 C16 H16 120.372 no . . .
C12 C17 H17 119.603 no . . .
C16 C17 H17 119.595 no . . .
N19 C18 H18A 109.187 no . . .
N19 C18 H18B 109.200 no . . .
C19 C18 H18A 109.184 no . . .
C19 C18 H18B 109.196 no . . .
H18A C18 H18B 107.886 no . . .
C18 C19 H19A 109.472 no . . .
C18 C19 H19B 109.473 no . . .
C18 C19 H19C 109.465 no . . .
H19A C19 H19B 109.473 no . . .
H19A C19 H19C 109.469 no . . .
H19B C19 H19C 109.476 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 N19 C13 C12 6.3(3) no . . . .
C9 N19 C13 C14 -173.57(18) no . . . .
C13 N19 C9 C8 175.98(17) no . . . .
C13 N19 C9 C10 -3.3(3) no . . . .
C9 N19 C18 C19 93.5(2) no . . . .
C18 N19 C9 C8 -4.1(3) no . . . .
C18 N19 C9 C10 176.60(17) no . . . .
C13 N19 C18 C19 -86.59(19) no . . . .
C18 N19 C13 C12 -173.68(16) no . . . .
C18 N19 C13 C14 6.5(3) no . . . .
Cl1 C1 C2 C3 -178.46(15) no . . . .
Cl1 C1 C6 C5 179.37(14) no . . . .
C2 C1 C6 C5 -0.5(4) no . . . .
C6 C1 C2 C3 1.4(4) no . . . .
C1 C2 C3 C4 -1.1(4) no . . . .
C2 C3 C4 C5 -0.2(4) no . . . .
C2 C3 C4 C7 179.4(2) no . . . .
C3 C4 C5 C6 1.1(4) no . . . .
C3 C4 C7 C8 -0.0(4) no . . . .
C5 C4 C7 C8 179.5(2) no . . . .
C7 C4 C5 C6 -178.48(19) no . . . .
C4 C5 C6 C1 -0.8(4) no . . . .
C4 C7 C8 C9 178.6(2) no . . . .
C7 C8 C9 N19 170.4(2) no . . . .
C7 C8 C9 C10 -10.3(4) no . . . .
N19 C9 C10 C11 -1.8(4) no . . . .
C8 C9 C10 C11 178.90(19) no . . . .
C9 C10 C11 C12 3.8(4) no . . . .
C10 C11 C12 C13 -0.8(4) no . . . .
C10 C11 C12 C17 177.4(2) no . . . .
C11 C12 C13 N19 -4.1(3) no . . . .
C11 C12 C13 C14 175.73(19) no . . . .
C11 C12 C17 C16 -175.4(2) no . . . .
C13 C12 C17 C16 2.8(4) no . . . .
C17 C12 C13 N19 177.60(19) no . . . .
C17 C12 C13 C14 -2.6(3) no . . . .
N19 C13 C14 C15 -179.61(18) no . . . .
C12 C13 C14 C15 0.6(3) no . . . .
C13 C14 C15 C16 1.3(4) no . . . .
C14 C15 C16 C17 -1.0(4) no . . . .
C15 C16 C17 C12 -1.1(4) 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
N19 C11 2.771(3) no . .
C1 C4 2.777(2) no . .
C2 C5 2.784(3) no . .
C3 C6 2.791(3) no . .
C3 C8 3.050(3) no . .
C7 C10 2.912(3) no . .
C8 C18 2.863(3) no . .
C8 C19 3.513(3) no . .
C9 C12 2.801(3) no . .
C9 C19 3.335(3) no . .
C10 C13 2.775(3) no . .
C12 C15 2.775(3) no . .
C13 C16 2.809(3) no . .
C13 C19 3.264(3) no . .
C14 C17 2.802(3) no . .
C14 C18 2.839(3) no . .
C14 C19 3.344(3) no . .
I1 O1 3.5994(9) no . .
O1 I1 3.5994(9) no . .
O1 I1 3.5994(9) no . 2_655
O1 C7 3.465(3) no . 1_545
O1 C7 3.465(3) no . 2_645
O1 C10 3.269(3) no . 1_545
O1 C10 3.269(3) no . 2_645
O1 C19 3.496(3) no . .
O1 C19 3.496(3) no . 2_655
N19 C7 3.574(3) no . 3_666
N19 C8 3.577(3) no . 3_666
N19 C9 3.586(3) no . 3_666
C4 C10 3.560(4) no . 2_655
C5 C11 3.474(4) no . 2_655
C5 C14 3.551(3) no . 3_666
C5 C15 3.369(4) no . 3_666
C7 O1 3.465(3) no . 1_565
C7 N19 3.574(3) no . 3_666
C7 C13 3.356(4) no . 3_666
C8 N19 3.577(3) no . 3_666
C9 N19 3.586(3) no . 3_666
C9 C9 3.471(4) no . 3_666
C10 O1 3.269(3) no . 1_565
C10 C4 3.560(4) no . 2_655
C10 C18 3.533(4) no . 3_666
C11 C5 3.474(4) no . 2_655
C13 C7 3.356(4) no . 3_666
C14 C5 3.551(3) no . 3_666
C15 C5 3.369(4) no . 3_666
C18 C10 3.533(4) no . 3_666
C19 O1 3.496(3) no . .
Cl1 H2 2.8189 no . .
Cl1 H6 2.8024 no . .
N19 H4 2.6015 no . .
N19 H10 3.2384 no . .
N19 H14 2.6547 no . .
N19 H19A 2.7336 no . .
N19 H19B 3.3283 no . .
N19 H19C 2.6544 no . .
C1 H3 3.2549 no . .
C1 H5 3.2463 no . .
C2 H6 3.2792 no . .
C3 H1 3.3198 no . .
C3 H4 2.7938 no . .
C3 H5 3.2680 no . .
C4 H2 3.2810 no . .
C4 H4 2.7073 no . .
C4 H6 3.2846 no . .
C5 H1 2.5232 no . .
C5 H3 3.2693 no . .
C6 H2 3.2778 no . .
C7 H3 2.7051 no . .
C7 H5 2.5901 no . .
C7 H10 2.6095 no . .
C8 H3 2.7852 no . .
C8 H10 2.6615 no . .
C8 H18A 2.4846 no . .
C8 H19A 3.0882 no . .
C9 H1 2.6190 no . .
C9 H11 3.2698 no . .
C9 H18A 2.5738 no . .
C9 H18B 3.2160 no . .
C9 H19A 3.1882 no . .
C10 H1 2.5802 no . .
C10 H4 3.2956 no . .
C11 H17 2.6540 no . .
C12 H10 3.2571 no . .
C12 H14 3.3006 no . .
C12 H16 3.2777 no . .
C13 H11 3.2876 no . .
C13 H15 3.2626 no . .
C13 H17 3.2978 no . .
C13 H18A 3.2509 no . .
C13 H18B 2.5685 no . .
C13 H19C 3.0092 no . .
C14 H16 3.2855 no . .
C14 H18B 2.5178 no . .
C14 H19C 2.8475 no . .
C15 H17 3.2492 no . .
C16 H14 3.2896 no . .
C17 H11 2.6544 no . .
C17 H15 3.2396 no . .
C18 H4 2.5120 no . .
C18 H14 2.5008 no . .
C19 H4 2.9915 no . .
C19 H14 2.8319 no . .
H1 H4 2.7794 no . .
H1 H5 2.2982 no . .
H1 H10 2.0202 no . .
H2 H3 2.3427 no . .
H3 H4 2.2682 no . .
H4 H10 3.5504 no . .
H4 H18A 1.9710 no . .
H4 H18B 3.4191 no . .
H4 H19A 2.5334 no . .
H4 H19B 3.5354 no . .
H5 H6 2.3397 no . .
H10 H11 2.2996 no . .
H11 H17 2.4898 no . .
H14 H15 2.3214 no . .
H14 H18A 3.4349 no . .
H14 H18B 2.0091 no . .
H14 H19B 3.2416 no . .
H14 H19C 2.3614 no . .
H15 H16 2.3452 no . .
H16 H17 2.3143 no . .
H18A H19A 2.3315 no . .
H18A H19B 2.3804 no . .
H18A H19C 2.8524 no . .
H18B H19A 2.8510 no . .
H18B H19B 2.3196 no . .
H18B H19C 2.3934 no . .
I1 H3 3.0418 no . .
I1 H4 3.5036 no . .
I1 H5 3.1608 no . 1_545
I1 H11 3.2591 no . 3_666
I1 H14 3.2138 no . 3_656
I1 H16 3.3470 no . 8_454
I1 H18A 3.2145 no . .
I1 H18B 3.0428 no . 3_656
I1 H19B 3.5942 no . .
Cl1 H2 2.9867 no . 7_555
Cl1 H6 2.9617 no . 7_565
Cl1 H11 3.3892 no . 8_464
Cl1 H14 3.2407 no . 8_454
Cl1 H19C 2.9239 no . 8_454
O1 H1 2.7450 no . 1_545
O1 H1 2.7450 no . 2_645
O1 H5 3.4726 no . 1_545
O1 H5 3.4726 no . 2_645
O1 H10 2.4027 no . 1_545
O1 H10 2.4027 no . 2_645
O1 H19A 3.3183 no . .
O1 H19A 3.3183 no . 2_655
O1 H19B 2.8108 no . .
O1 H19B 2.8108 no . 2_655
N19 H1 3.4451 no . 3_666
C1 H6 3.3492 no . 7_565
C1 H15 3.5979 no . 8_454
C1 H16 3.5828 no . 3_666
C2 H15 3.0402 no . 8_454
C2 H19C 3.4107 no . 2_655
C3 H19A 3.3770 no . 2_655
C3 H19C 3.1878 no . 2_655
C5 H11 3.5774 no . 2_655
C5 H15 3.4703 no . 3_666
C6 H6 3.0181 no . 7_565
C6 H15 3.4874 no . 3_666
C6 H17 3.0119 no . 8_464
C7 H18B 3.4362 no . 3_666
C9 H18A 3.5154 no . 3_666
C10 H18A 2.9525 no . 3_666
C10 H18B 3.4343 no . 3_666
C11 H5 3.5954 no . 2_655
C11 H18A 3.1880 no . 3_666
C13 H1 3.3987 no . 3_666
C14 H1 3.4721 no . 3_666
C14 H5 3.4605 no . 3_666
C15 H2 3.0743 no . 8_555
C15 H5 3.5139 no . 3_666
C15 H16 3.5772 no . 6_646
C15 H17 3.4517 no . 6_646
C16 H6 3.3989 no . 8_565
C16 H15 3.2739 no . 6_656
C17 H6 2.9596 no . 8_565
C17 H15 3.2271 no . 6_656
C18 H1 3.4188 no . 3_666
C18 H10 3.3984 no . 3_666
C9 H3 3.1461 no . 2_655
C19 H19A 3.5401 no . 2_655
H1 O1 2.7450 no . 1_565
H1 N19 3.4451 no . 3_666
H1 C13 3.3987 no . 3_666
H1 C14 3.4721 no . 3_666
H1 C18 3.4188 no . 3_666
H1 H10 3.4556 no . 2_655
H1 H14 3.4907 no . 3_666
H1 H18A 3.5589 no . 3_666
H1 H18B 2.7921 no . 3_666
H2 Cl1 2.9867 no . 7_555
H2 C15 3.0743 no . 8_454
H2 H2 2.9625 no . 7_555
H2 H15 2.6462 no . 8_454
H2 H19C 3.1354 no . 2_655
H3 I1 3.0418 no . .
H3 C19 3.1461 no . 2_655
H3 H19A 2.7038 no . 2_655
H3 H19C 2.7147 no . 2_655
H4 I1 3.5036 no . .
H4 H19A 3.0024 no . 2_655
H5 I1 3.1608 no . 1_565
H5 O1 3.4726 no . 1_565
H5 C11 3.5954 no . 2_655
H5 C14 3.4605 no . 3_666
H5 C15 3.5139 no . 3_666
H5 H11 3.5040 no . 2_655
H5 H14 3.4145 no . 3_666
H5 H15 3.5144 no . 3_666
H5 H16 3.5221 no . 8_464
H6 Cl1 2.9617 no . 7_565
H6 C1 3.3492 no . 7_565
H6 C6 3.0181 no . 7_565
H6 C16 3.3989 no . 8_464
H6 C17 2.9596 no . 8_464
H6 H6 2.3797 no . 7_565
H6 H15 3.5379 no . 3_666
H6 H16 3.2559 no . 8_464
H6 H17 2.4253 no . 8_464
H10 O1 2.4027 no . 1_565
H10 C18 3.3984 no . 3_666
H10 H1 3.4556 no . 2_655
H10 H18A 2.9631 no . 3_666
H10 H18B 3.0436 no . 3_666
H10 H19B 3.2145 no . 1_565
H11 I1 3.2591 no . 3_666
H11 Cl1 3.3892 no . 8_565
H11 C5 3.5774 no . 2_655
H11 H5 3.5040 no . 2_655
H11 H18A 3.3046 no . 3_666
H11 H19B 3.1441 no . 1_565
H14 I1 3.2138 no . 3_656
H14 Cl1 3.2407 no . 8_555
H14 H1 3.4907 no . 3_666
H14 H5 3.4145 no . 3_666
H15 C1 3.5979 no . 8_555
H15 C2 3.0402 no . 8_555
H15 C5 3.4703 no . 3_666
H15 C6 3.4874 no . 3_666
H15 C16 3.2739 no . 6_646
H15 C17 3.2271 no . 6_646
H15 H2 2.6462 no . 8_555
H15 H5 3.5144 no . 3_666
H15 H6 3.5379 no . 3_666
H15 H16 2.7636 no . 6_646
H15 H17 2.6515 no . 6_646
H16 I1 3.3470 no . 8_555
H16 C1 3.5828 no . 3_666
H16 C15 3.5772 no . 6_656
H16 H5 3.5221 no . 8_565
H16 H6 3.2559 no . 8_565
H16 H15 2.7636 no . 6_656
H17 C6 3.0119 no . 8_565
H17 C15 3.4517 no . 6_656
H17 H6 2.4253 no . 8_565
H17 H15 2.6515 no . 6_656
H18A I1 3.2145 no . .
H18A C9 3.5154 no . 3_666
H18A C10 2.9525 no . 3_666
H18A C11 3.1880 no . 3_666
H18A H1 3.5589 no . 3_666
H18A H10 2.9631 no . 3_666
H18A H11 3.3046 no . 3_666
H18B I1 3.0428 no . 3_656
H18B C7 3.4362 no . 3_666
H18B C10 3.4343 no . 3_666
H18B H1 2.7921 no . 3_666
H18B H10 3.0436 no . 3_666
H19A O1 3.3183 no . .
H19A C3 3.3770 no . 2_655
H19A C19 3.5401 no . 2_655
H19A H3 2.7038 no . 2_655
H19A H4 3.0024 no . 2_655
H19A H19A 2.6376 no . 2_655
H19B I1 3.5942 no . .
H19B O1 2.8108 no . .
H19B H10 3.2145 no . 1_545
H19B H11 3.1441 no . 1_545
H19C Cl1 2.9239 no . 8_555
H19C C2 3.4107 no . 2_655
H19C C3 3.1878 no . 2_655
H19C H2 3.1354 no . 2_655
H19C H3 2.7147 no . 2_655

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

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