# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_DIBE098
_database_code_depnum_ccdc_archive 'CCDC 2300132'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_date             2023-10-06T09:05:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H24 I2 N2'
_chemical_formula_sum            'C21 H24 I2 N2'
_chemical_formula_weight         558.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0999(4)
_cell_length_b                   9.3367(5)
_cell_length_c                   15.5240(9)
_cell_angle_alpha                87.968(2)
_cell_angle_beta                 79.642(2)
_cell_angle_gamma                74.3022(18)
_cell_volume                     1111.71(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.8497
_shelx_estimated_absorpt_T_min   0.66
_shelx_estimated_absorpt_T_max   0.945

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_number            42392
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5503
_reflns_number_gt                4745
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2022.1-1 (BRUKER AXS, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.3171P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5503
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_restrained_S_all      1.243
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.645
_refine_diff_density_min         -2.08
_refine_diff_density_rms         0.153

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.72984(4) 0.55355(4) 0.25228(2) 0.02243(9) Uani 1 1 d . . . . .
I2 I 0.92940(5) 0.20758(4) 0.23052(3) 0.03052(11) Uani 1 1 d . . . . .
N2 N 0.5453(6) 0.8528(5) 0.3515(3) 0.0236(9) Uani 1 1 d . . . . .
N1 N 0.5026(6) 0.8691(5) 0.2174(3) 0.0232(9) Uani 1 1 d . . . . .
C1 C 0.5825(6) 0.7774(5) 0.2753(3) 0.0208(10) Uani 1 1 d . . . . .
C6 C 0.3895(8) 0.7218(6) 0.0245(4) 0.0277(11) Uani 1 1 d . . . . .
H6 H 0.299835 0.683973 0.010377 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5309(8) 0.7264(6) -0.0406(4) 0.0280(12) Uani 1 1 d . . . . .
C8 C 0.6577(7) 0.7877(6) -0.0199(4) 0.0270(11) Uani 1 1 d . . . . .
H8 H 0.752541 0.79447 -0.064363 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6493(7) 0.8395(6) 0.0646(4) 0.0261(11) Uani 1 1 d . . . . .
C10 C 0.2263(7) 0.7589(6) 0.1797(4) 0.0293(12) Uani 1 1 d . . . . .
H10A H 0.146266 0.857888 0.193559 0.044 Uiso 1 1 calc R U . . .
H10B H 0.270481 0.716637 0.232496 0.044 Uiso 1 1 calc R U . . .
H10C H 0.164384 0.694068 0.158784 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5468(9) 0.6661(7) -0.1312(4) 0.0361(14) Uani 1 1 d . . . . .
H11A H 0.45827 0.731514 -0.160811 0.054 Uiso 1 1 calc R U . . .
H11B H 0.529423 0.566055 -0.127147 0.054 Uiso 1 1 calc R U . . .
H11C H 0.662959 0.661544 -0.164537 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7896(8) 0.9026(7) 0.0868(4) 0.0341(13) Uani 1 1 d . . . . .
H12A H 0.854628 0.835217 0.126337 0.051 Uiso 1 1 calc R U . . .
H12B H 0.736126 1.000136 0.115438 0.051 Uiso 1 1 calc R U . . .
H12C H 0.869274 0.913587 0.032951 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6058(7) 0.7902(6) 0.4303(3) 0.0223(10) Uani 1 1 d . . . . .
C14 C 0.4949(7) 0.7319(6) 0.4926(4) 0.0241(11) Uani 1 1 d . . . . .
C15 C 0.5624(7) 0.6595(6) 0.5633(4) 0.0253(11) Uani 1 1 d . . . . .
H15 H 0.48933 0.619081 0.606484 0.03 Uiso 1 1 calc R U . . .
C16 C 0.7335(7) 0.6442(6) 0.5728(3) 0.0244(11) Uani 1 1 d . . . . .
C17 C 0.8367(7) 0.7104(6) 0.5114(4) 0.0237(10) Uani 1 1 d . . . . .
H17 H 0.952007 0.704735 0.519064 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7763(7) 0.7845(6) 0.4392(3) 0.0230(10) Uani 1 1 d . . . . .
C19 C 0.3103(7) 0.7427(7) 0.4828(4) 0.0333(13) Uani 1 1 d . . . . .
H19A H 0.244029 0.847596 0.484035 0.05 Uiso 1 1 calc R U . . .
H19B H 0.256246 0.690657 0.531042 0.05 Uiso 1 1 calc R U . . .
H19C H 0.310433 0.696965 0.426918 0.05 Uiso 1 1 calc R U . . .
C20 C 0.8052(8) 0.5604(6) 0.6490(4) 0.0294(12) Uani 1 1 d . . . . .
H20A H 0.89024 0.466824 0.627688 0.044 Uiso 1 1 calc R U . . .
H20B H 0.709738 0.538995 0.691271 0.044 Uiso 1 1 calc R U . . .
H20C H 0.862076 0.621091 0.677446 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8882(8) 0.8536(7) 0.3724(4) 0.0338(13) Uani 1 1 d . . . . .
H21A H 0.924163 0.793031 0.318573 0.051 Uiso 1 1 calc R U . . .
H21B H 0.991733 0.858661 0.395292 0.051 Uiso 1 1 calc R U . . .
H21C H 0.822104 0.954157 0.35979 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5087(7) 0.8276(6) 0.1273(3) 0.0234(10) Uani 1 1 d . . . . .
C5 C 0.3763(7) 0.7713(6) 0.1097(4) 0.0246(11) Uani 1 1 d . . . . .
C3 C 0.4385(8) 0.9920(6) 0.3423(4) 0.0317(13) Uani 1 1 d . . . . .
H3 H 0.395588 1.068674 0.385683 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4060(8) 0.9992(6) 0.2594(4) 0.0299(12) Uani 1 1 d . . . . .
H2 H 0.329961 1.079793 0.234955 0.036 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.114(5) . ?
N2 C1 1.343(7) . ?
N2 C3 1.371(6) . ?
N2 C13 1.445(7) . ?
N1 C1 1.347(6) . ?
N1 C2 1.368(7) . ?
N1 C4 1.452(7) . ?
C6 C7 1.393(8) . ?
C6 C5 1.393(8) . ?
C7 C8 1.391(8) . ?
C7 C11 1.504(8) . ?
C8 C9 1.398(8) . ?
C9 C4 1.386(8) . ?
C9 C12 1.509(8) . ?
C10 C5 1.505(8) . ?
C13 C14 1.398(8) . ?
C13 C18 1.399(7) . ?
C14 C15 1.387(8) . ?
C14 C19 1.506(7) . ?
C15 C16 1.389(8) . ?
C16 C17 1.393(8) . ?
C16 C20 1.511(8) . ?
C17 C18 1.390(7) . ?
C18 C21 1.497(8) . ?
C4 C5 1.386(8) . ?
C3 C2 1.355(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N2 C3 109.4(5) . . ?
C1 N2 C13 123.6(4) . . ?
C3 N2 C13 127.0(5) . . ?
C1 N1 C2 108.9(4) . . ?
C1 N1 C4 124.1(4) . . ?
C2 N1 C4 126.8(5) . . ?
N2 C1 N1 107.2(4) . . ?
N2 C1 I1 126.3(4) . . ?
N1 C1 I1 126.5(4) . . ?
C7 C6 C5 121.7(5) . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 C11 120.6(6) . . ?
C6 C7 C11 120.9(6) . . ?
C7 C8 C9 121.7(5) . . ?
C4 C9 C8 117.2(5) . . ?
C4 C9 C12 121.5(5) . . ?
C8 C9 C12 121.3(5) . . ?
C14 C13 C18 122.6(5) . . ?
C14 C13 N2 118.9(5) . . ?
C18 C13 N2 118.4(5) . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 C19 120.7(5) . . ?
C13 C14 C19 121.7(5) . . ?
C14 C15 C16 122.0(5) . . ?
C15 C16 C17 118.4(5) . . ?
C15 C16 C20 120.8(5) . . ?
C17 C16 C20 120.7(5) . . ?
C18 C17 C16 122.1(5) . . ?
C17 C18 C13 117.1(5) . . ?
C17 C18 C21 122.1(5) . . ?
C13 C18 C21 120.8(5) . . ?
C9 C4 C5 123.4(5) . . ?
C9 C4 N1 118.8(5) . . ?
C5 C4 N1 117.7(5) . . ?
C4 C5 C6 117.4(5) . . ?
C4 C5 C10 122.0(5) . . ?
C6 C5 C10 120.6(5) . . ?
C2 C3 N2 106.8(5) . . ?
C3 C2 N1 107.5(5) . . ?



# 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_DIBE063
_database_code_depnum_ccdc_archive 'CCDC 2300133'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_date             2023-06-29T09:54:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H29 N2, C H Cl3, I'
_chemical_formula_sum            'C24 H30 Cl3 I N2'
_chemical_formula_weight         579.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2342(15)
_cell_length_b                   10.1167(7)
_cell_length_c                   26.9285(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5239.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_T_max  0.8621
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.913

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_number            53950
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5778
_reflns_number_gt                4781
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2022.1-1 (BRUKER AXS, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+6.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5778
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48762(2) 0.27431(2) 0.40683(2) 0.02898(6) Uani 1 1 d . . . . .
N1 N 0.50526(10) 0.25458(19) 0.63229(8) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.59139(11) 0.2423(2) 0.58109(8) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.56148(12) 0.1834(2) 0.62041(8) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.49901(14) 0.3599(3) 0.59981(11) 0.0320(7) Uani 1 1 d . . . . .
H2 H 0.463657 0.425465 0.600073 0.038 Uiso 1 1 calc R U . . .
C3 C 0.55249(14) 0.3518(3) 0.56780(11) 0.0337(7) Uani 1 1 d . . . . .
H3 H 0.561835 0.410291 0.541034 0.04 Uiso 1 1 calc R U . . .
C4 C 0.45970(12) 0.2294(2) 0.67432(9) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.47296(12) 0.2966(2) 0.71859(10) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.42997(13) 0.2689(2) 0.75850(9) 0.0251(5) Uani 1 1 d . . . . .
H6 H 0.439018 0.310018 0.789544 0.03 Uiso 1 1 calc R U . . .
C7 C 0.37393(13) 0.1826(3) 0.75450(9) 0.0243(5) Uani 1 1 d . . . . .
C8 C 0.36153(12) 0.1221(2) 0.70884(9) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.322617 0.064916 0.705481 0.026 Uiso 1 1 calc R U . . .
C9 C 0.40455(12) 0.1430(2) 0.66805(9) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.53007(14) 0.3980(3) 0.72283(11) 0.0348(7) Uani 1 1 d . . . . .
H10A H 0.53859 0.417659 0.757939 0.052 Uiso 1 1 calc R U . . .
H10B H 0.516099 0.478999 0.705569 0.052 Uiso 1 1 calc R U . . .
H10C H 0.572669 0.363144 0.707741 0.052 Uiso 1 1 calc R U . . .
C11 C 0.32789(16) 0.1565(3) 0.79859(11) 0.0387(7) Uani 1 1 d . . . . .
H11A H 0.304284 0.071376 0.794269 0.058 Uiso 1 1 calc R U . . .
H11B H 0.293195 0.227007 0.801375 0.058 Uiso 1 1 calc R U . . .
H11C H 0.356194 0.153958 0.828831 0.058 Uiso 1 1 calc R U . . .
C12 C 0.39148(14) 0.0729(3) 0.61968(10) 0.0271(6) Uani 1 1 d . . . . .
H12A H 0.345515 0.031179 0.620547 0.041 Uiso 1 1 calc R U . . .
H12B H 0.427157 0.005071 0.61463 0.041 Uiso 1 1 calc R U . . .
H12C H 0.393251 0.136803 0.592358 0.041 Uiso 1 1 calc R U . . .
C13 C 0.65599(12) 0.2027(2) 0.55750(9) 0.0195(5) Uani 1 1 d . . . . .
C14 C 0.71649(13) 0.2712(2) 0.57027(9) 0.0213(5) Uani 1 1 d . . . . .
C15 C 0.77755(12) 0.2338(2) 0.54658(9) 0.0220(5) Uani 1 1 d . . . . .
H15 H 0.819674 0.277791 0.554727 0.026 Uiso 1 1 calc R U . . .
C16 C 0.77857(12) 0.1335(2) 0.51118(9) 0.0210(5) Uani 1 1 d . . . . .
C17 C 0.71705(13) 0.0680(2) 0.50020(9) 0.0219(5) Uani 1 1 d . . . . .
H17 H 0.717748 -0.001671 0.476538 0.026 Uiso 1 1 calc R U . . .
C18 C 0.65445(12) 0.1012(2) 0.52277(8) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.71594(15) 0.3815(3) 0.60800(10) 0.0301(6) Uani 1 1 d . . . . .
H19A H 0.76384 0.407555 0.615628 0.045 Uiso 1 1 calc R U . . .
H19B H 0.692969 0.351072 0.63841 0.045 Uiso 1 1 calc R U . . .
H19C H 0.690659 0.457509 0.594477 0.045 Uiso 1 1 calc R U . . .
C20 C 0.84490(14) 0.0986(3) 0.48436(10) 0.0306(6) Uani 1 1 d . . . . .
H20A H 0.847614 0.002524 0.480088 0.046 Uiso 1 1 calc R U . . .
H20B H 0.884846 0.129078 0.503838 0.046 Uiso 1 1 calc R U . . .
H20C H 0.845363 0.141481 0.451735 0.046 Uiso 1 1 calc R U . . .
C21 C 0.58775(14) 0.0328(3) 0.50915(9) 0.0287(6) Uani 1 1 d . . . . .
H21A H 0.598024 -0.043953 0.488176 0.043 Uiso 1 1 calc R U . . .
H21B H 0.557681 0.094196 0.490966 0.043 Uiso 1 1 calc R U . . .
H21C H 0.564053 0.003423 0.539423 0.043 Uiso 1 1 calc R U . . .
C22 C 0.58620(13) 0.0615(2) 0.64557(9) 0.0204(5) Uani 1 1 d . . . . .
H22A H 0.611063 0.005998 0.621027 0.024 Uiso 1 1 calc R U . . .
H22B H 0.545325 0.010808 0.657272 0.024 Uiso 1 1 calc R U . . .
C23 C 0.63357(18) 0.0863(3) 0.68893(12) 0.0480(9) Uani 1 1 d . . . . .
H23A H 0.649855 0.001735 0.702317 0.072 Uiso 1 1 calc R U . . .
H23B H 0.608213 0.134616 0.714765 0.072 Uiso 1 1 calc R U . . .
H23C H 0.673553 0.138871 0.678007 0.072 Uiso 1 1 calc R U . . .
C24 C 0.66185(14) 0.3298(3) 0.35277(10) 0.0274(6) Uani 1 1 d . . . . .
H24 H 0.611983 0.31232 0.360941 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67153(4) 0.49938(7) 0.33901(3) 0.03844(17) Uani 1 1 d . . . . .
Cl2 Cl 0.71301(4) 0.28396(7) 0.40370(3) 0.03968(18) Uani 1 1 d . . . . .
Cl3 Cl 0.68506(4) 0.23371(7) 0.30032(3) 0.04004(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.338(3) . ?
N1 C2 1.384(3) . ?
N1 C4 1.454(3) . ?
N2 C1 1.344(3) . ?
N2 C3 1.383(3) . ?
N2 C13 1.452(3) . ?
C1 C22 1.486(3) . ?
C2 C3 1.345(4) . ?
C4 C9 1.385(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.385(4) . ?
C5 C10 1.507(3) . ?
C6 C7 1.391(4) . ?
C7 C8 1.394(3) . ?
C7 C11 1.504(4) . ?
C8 C9 1.392(3) . ?
C9 C12 1.504(3) . ?
C13 C18 1.389(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.509(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.388(3) . ?
C16 C20 1.508(3) . ?
C17 C18 1.390(3) . ?
C18 C21 1.503(3) . ?
C22 C23 1.502(4) . ?
C24 Cl2 1.751(3) . ?
C24 Cl1 1.765(3) . ?
C24 Cl3 1.772(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 109.5(2) . . ?
C1 N1 C4 125.4(2) . . ?
C2 N1 C4 125.1(2) . . ?
C1 N2 C3 109.1(2) . . ?
C1 N2 C13 126.1(2) . . ?
C3 N2 C13 124.8(2) . . ?
N1 C1 N2 107.2(2) . . ?
N1 C1 C22 126.6(2) . . ?
N2 C1 C22 126.2(2) . . ?
C3 C2 N1 107.0(2) . . ?
C2 C3 N2 107.3(2) . . ?
C9 C4 C5 123.5(2) . . ?
C9 C4 N1 118.5(2) . . ?
C5 C4 N1 118.0(2) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C10 120.9(2) . . ?
C4 C5 C10 122.0(2) . . ?
C5 C6 C7 122.0(2) . . ?
C6 C7 C8 118.4(2) . . ?
C6 C7 C11 120.3(2) . . ?
C8 C7 C11 121.2(2) . . ?
C9 C8 C7 121.8(2) . . ?
C4 C9 C8 117.1(2) . . ?
C4 C9 C12 122.1(2) . . ?
C8 C9 C12 120.8(2) . . ?
C18 C13 C14 123.4(2) . . ?
C18 C13 N2 118.7(2) . . ?
C14 C13 N2 117.9(2) . . ?
C15 C14 C13 117.1(2) . . ?
C15 C14 C19 121.1(2) . . ?
C13 C14 C19 121.8(2) . . ?
C14 C15 C16 121.7(2) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 C20 120.5(2) . . ?
C15 C16 C20 120.7(2) . . ?
C16 C17 C18 122.0(2) . . ?
C13 C18 C17 117.1(2) . . ?
C13 C18 C21 121.5(2) . . ?
C17 C18 C21 121.4(2) . . ?
C1 C22 C23 114.2(2) . . ?
Cl2 C24 Cl1 111.28(15) . . ?
Cl2 C24 Cl3 109.71(14) . . ?
Cl1 C24 Cl3 109.85(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 I1 0.95 3.18 3.714(3) 117.1 5_666 yes
C24 H24 I1 1 2.72 3.697(3) 165.6 . yes



# 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_DIBE064
_database_code_depnum_ccdc_archive 'CCDC 2300134'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_date             2023-08-17T08:41:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C29 H41 N2, 2(C H Cl3), I'
_chemical_formula_sum            'C31 H43 Cl6 I N2'
_chemical_formula_weight         783.27

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5644(10)
_cell_length_b                   44.896(3)
_cell_length_c                   9.5243(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.986(2)
_cell_angle_gamma                90
_cell_volume                     7418.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.88
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_T_max  0.9420
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.937

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_number            132635
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             16362
_reflns_number_gt                13715
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2022.1-1 (BRUKER AXS, 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+39.3604P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16362
_refine_ls_number_parameters     795
_refine_ls_number_restraints     76
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.127
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1_1 I 0.29885(2) 0.63004(2) 0.68782(4) 0.03223(9) Uani 1 1 d . . . . .
I2_1 I 0.12610(2) 0.38162(2) 0.54100(4) 0.03762(10) Uani 1 1 d . . . . .
Cl1_2 Cl 0.38851(9) 0.69929(4) 1.0206(2) 0.0499(4) Uani 1 1 d . . . . .
Cl2_2 Cl 0.22711(8) 0.70944(3) 0.92622(18) 0.0438(4) Uani 1 1 d . . . . .
Cl3_2 Cl 0.33873(10) 0.73225(4) 0.76119(17) 0.0471(4) Uani 1 1 d . . . . .
C1_2 C 0.3163(3) 0.70322(12) 0.8711(6) 0.0309(12) Uani 1 1 d . . . . .
H1_2 H 0.313154 0.68424 0.815514 0.037 Uiso 1 1 calc R U . . .
Cl4_2 Cl 0.28380(8) 0.54973(3) 0.92142(17) 0.0409(3) Uani 1 1 d . . . . .
Cl5_2 Cl 0.41907(11) 0.53855(4) 0.7933(2) 0.0609(5) Uani 1 1 d . . . . .
Cl6_2 Cl 0.43209(11) 0.57120(4) 1.05318(19) 0.0556(4) Uani 1 1 d . . . . .
C2_2 C 0.3726(3) 0.56352(12) 0.8906(6) 0.0297(11) Uani 1 1 d . . . . .
H2_2 H 0.363626 0.582485 0.835426 0.036 Uiso 1 1 calc R U . . .
C3_2 C 0.8586(4) 0.70060(14) 0.4093(7) 0.0462(16) Uani 1 1 d D . . . .
H3_2 H 0.874922 0.68083 0.452201 0.055 Uiso 1 1 calc R U . A 1
Cl7_2 Cl 0.9113(3) 0.70804(11) 0.2740(6) 0.100(2) Uani 0.847(7) 1 d . . P B 1
Cl8_2 Cl 0.75856(14) 0.70002(5) 0.3529(4) 0.0674(11) Uani 0.847(7) 1 d . . P B
1
Cl9_2 Cl 0.87806(19) 0.72876(6) 0.5443(3) 0.0550(7) Uani 0.847(7) 1 d . . P B 1
Cl7B_2 Cl 0.9324(9) 0.7087(4) 0.3093(18) 0.033(3) Uani 0.153(7) 1 d D U P B 2
Cl8B_2 Cl 0.7815(10) 0.6987(4) 0.260(2) 0.086(5) Uani 0.153(7) 1 d D U P B 2
Cl9B_2 Cl 0.8498(12) 0.7248(4) 0.5331(19) 0.061(5) Uani 0.153(7) 1 d D U P B 2
Cl10_2 Cl 0.02979(17) 0.47188(8) 0.6503(4) 0.0437(6) Uani 0.847(7) 1 d . . P B
1
Cl11_2 Cl 0.1946(2) 0.48279(9) 0.7322(5) 0.0332(7) Uani 0.847(7) 1 d . . P B 1
Cl12_2 Cl 0.1308(2) 0.47386(7) 0.4374(2) 0.0511(7) Uani 0.847(7) 1 d . . P B 1
Cl1B_2 Cl 0.0410(15) 0.4697(6) 0.606(3) 0.069(5) Uani 0.153(7) 1 d . U P B 2
Cl2B_2 Cl 0.1854(17) 0.4747(5) 0.736(3) 0.045(5) Uani 0.153(7) 1 d . U P B 2
Cl3B_2 Cl 0.1665(13) 0.4649(4) 0.4444(15) 0.065(4) Uani 0.153(7) 1 d D U P B 2
C4_2 C 0.1251(4) 0.46305(13) 0.6110(6) 0.0416(14) Uani 1 1 d D U . . .
H4_2 H 0.134558 0.441147 0.621664 0.05 Uiso 1 1 calc R U . B 1
N1_3 N 0.0828(2) 0.64355(8) 0.1659(4) 0.0216(8) Uani 1 1 d . . . . .
N2_3 N 0.1035(2) 0.59628(8) 0.1723(4) 0.0195(8) Uani 1 1 d . . . . .
C1_3 C 0.0836(3) 0.67507(10) 0.1324(6) 0.0274(11) Uani 1 1 d . . . . .
C2_3 C 0.0368(3) 0.68473(12) 0.0094(6) 0.0331(13) Uani 1 1 d . . . . .
C3_3 C 0.0315(4) 0.71545(14) -0.0102(8) 0.0470(17) Uani 1 1 d . . . . .
H3_3 H 0.000731 0.723211 -0.093026 0.056 Uiso 1 1 calc R U . . .
C4_3 C 0.0694(4) 0.73442(13) 0.0866(9) 0.0519(19) Uani 1 1 d . . . . .
H4_3 H 0.063048 0.75526 0.072196 0.062 Uiso 1 1 calc R U . . .
C5_3 C 0.1171(4) 0.72428(12) 0.2059(8) 0.0430(16) Uani 1 1 d . . . . .
H5_3 H 0.144428 0.738119 0.270438 0.052 Uiso 1 1 calc R U . . .
C6_3 C 0.1254(3) 0.69367(11) 0.2322(6) 0.0317(12) Uani 1 1 d . . . . .
C7_3 C 0.1251(2) 0.62193(9) 0.1181(4) 0.0160(9) Uani 1 1 d . . . . .
C8_3 C 0.0463(3) 0.60190(11) 0.2549(5) 0.0249(10) Uani 1 1 d . . . . .
H8_3 H 0.021152 0.587607 0.305277 0.03 Uiso 1 1 calc R U . . .
C9_3 C 0.0335(3) 0.63120(11) 0.2497(6) 0.0279(11) Uani 1 1 d . . . . .
H9_3 H -0.002803 0.641657 0.295278 0.034 Uiso 1 1 calc R U . . .
C10_3 C -0.0061(3) 0.66374(15) -0.1007(7) 0.0422(15) Uani 1 1 d . . . . .
H10_3 H 0.005933 0.642939 -0.066739 0.051 Uiso 1 1 calc R U . . .
C11_3 C -0.0927(4) 0.66768(19) -0.1166(9) 0.066(2) Uani 1 1 d . . . . .
H11A_3 H -0.118077 0.6533 -0.186088 0.098 Uiso 1 1 calc R U . . .
H11B_3 H -0.106472 0.687949 -0.149441 0.098 Uiso 1 1 calc R U . . .
H11C_3 H -0.109694 0.664337 -0.024635 0.098 Uiso 1 1 calc R U . . .
C12_3 C 0.1766(3) 0.68218(12) 0.3624(7) 0.0376(14) Uani 1 1 d . . . . .
H12_3 H 0.182611 0.660224 0.350419 0.045 Uiso 1 1 calc R U . . .
C13_3 C 0.2573(4) 0.69607(14) 0.3825(8) 0.0496(17) Uani 1 1 d . . . . .
H13A_3 H 0.291094 0.685266 0.457002 0.074 Uiso 1 1 calc R U . . .
H13B_3 H 0.254075 0.717 0.410166 0.074 Uiso 1 1 calc R U . . .
H13C_3 H 0.278184 0.69482 0.293123 0.074 Uiso 1 1 calc R U . . .
C14_3 C 0.1844(3) 0.62559(10) 0.0241(5) 0.0216(10) Uani 1 1 d . . . . .
H14A_3 H 0.172106 0.643532 -0.035601 0.026 Uiso 1 1 calc R U . . .
H14B_3 H 0.182531 0.608162 -0.04005 0.026 Uiso 1 1 calc R U . . .
C15_3 C 0.2647(3) 0.62857(14) 0.1056(6) 0.0352(13) Uani 1 1 d . . . . .
H15A_3 H 0.301614 0.630139 0.038729 0.053 Uiso 1 1 calc R U . . .
H15B_3 H 0.2769 0.611022 0.166091 0.053 Uiso 1 1 calc R U . . .
H15C_3 H 0.267756 0.64649 0.164951 0.053 Uiso 1 1 calc R U . . .
C16_3 C 0.1289(3) 0.56655(9) 0.1425(5) 0.0172(9) Uani 1 1 d . . . . .
C17_3 C 0.1843(3) 0.55308(10) 0.2413(5) 0.0210(10) Uani 1 1 d . . . . .
C18_3 C 0.2034(3) 0.52357(10) 0.2139(5) 0.0216(10) Uani 1 1 d . . . . .
H18_3 H 0.240626 0.513319 0.279556 0.026 Uiso 1 1 calc R U . . .
C19_3 C 0.1686(3) 0.50925(10) 0.0921(6) 0.0256(11) Uani 1 1 d . . . . .
H19_3 H 0.182201 0.489263 0.07448 0.031 Uiso 1 1 calc R U . . .
C20_3 C 0.1148(3) 0.52366(10) -0.0032(5) 0.0252(11) Uani 1 1 d . . . . .
H20_3 H 0.091392 0.51336 -0.085911 0.03 Uiso 1 1 calc R U . . .
C21_3 C 0.0933(3) 0.55302(10) 0.0175(5) 0.0198(9) Uani 1 1 d . . . . .
C22_3 C 0.0228(4) 0.6671(2) -0.2444(8) 0.063(2) Uani 1 1 d . . . . .
H22A_3 H -0.00639 0.65375 -0.314326 0.095 Uiso 1 1 calc R U . . .
H22B_3 H 0.077654 0.662083 -0.233077 0.095 Uiso 1 1 calc R U . . .
H22C_3 H 0.015374 0.687774 -0.277411 0.095 Uiso 1 1 calc R U . . .
C23_3 C 0.1402(5) 0.68717(18) 0.4973(8) 0.065(2) Uani 1 1 d . . . . .
H23A_3 H 0.17155 0.677277 0.578067 0.097 Uiso 1 1 calc R U . . .
H23B_3 H 0.08797 0.678829 0.483274 0.097 Uiso 1 1 calc R U . . .
H23C_3 H 0.137778 0.708565 0.516417 0.097 Uiso 1 1 calc R U . . .
C24_3 C 0.2219(3) 0.56813(11) 0.3766(5) 0.0221(10) Uani 1 1 d . . . . .
H24_3 H 0.212286 0.590013 0.365259 0.027 Uiso 1 1 calc R U . . .
C25_3 C 0.1861(4) 0.55766(14) 0.5054(6) 0.0401(14) Uani 1 1 d . . . . .
H25A_3 H 0.208178 0.569093 0.589606 0.06 Uiso 1 1 calc R U . . .
H25B_3 H 0.196957 0.536439 0.522177 0.06 Uiso 1 1 calc R U . . .
H25C_3 H 0.13017 0.560777 0.486481 0.06 Uiso 1 1 calc R U . . .
C26_3 C 0.0330(3) 0.56821(11) -0.0902(5) 0.0255(10) Uani 1 1 d . . . . .
H26_3 H 0.028667 0.58936 -0.059353 0.031 Uiso 1 1 calc R U . . .
C27_3 C -0.0454(3) 0.55339(14) -0.0909(6) 0.0397(14) Uani 1 1 d . . . . .
H27A_3 H -0.08438 0.563701 -0.158574 0.06 Uiso 1 1 calc R U . . .
H27B_3 H -0.059616 0.554496 0.004492 0.06 Uiso 1 1 calc R U . . .
H27C_3 H -0.042528 0.532477 -0.119002 0.06 Uiso 1 1 calc R U . . .
C28_3 C 0.3090(3) 0.56343(13) 0.4033(6) 0.0330(12) Uani 1 1 d . . . . .
H28A_3 H 0.331991 0.57559 0.484459 0.05 Uiso 1 1 calc R U . . .
H28B_3 H 0.33068 0.569318 0.318694 0.05 Uiso 1 1 calc R U . . .
H28C_3 H 0.320315 0.542367 0.424046 0.05 Uiso 1 1 calc R U . . .
C29_3 C 0.0560(3) 0.56852(14) -0.2383(6) 0.0371(13) Uani 1 1 d . . . . .
H29A_3 H 0.016557 0.578986 -0.304238 0.056 Uiso 1 1 calc R U . . .
H29B_3 H 0.060766 0.548005 -0.27099 0.056 Uiso 1 1 calc R U . . .
H29C_3 H 0.105577 0.57876 -0.23457 0.056 Uiso 1 1 calc R U . . .
N1_4 N 0.6488(2) 0.60224(9) 0.7133(4) 0.0239(9) Uani 1 1 d . . . . .
N2_4 N 0.6235(2) 0.64801(9) 0.6518(4) 0.0203(8) Uani 1 1 d . . . . .
C1_4 C 0.6419(3) 0.57244(11) 0.7671(6) 0.0277(11) Uani 1 1 d . . . . .
C2_4 C 0.6159(3) 0.55007(11) 0.6726(6) 0.0291(11) Uani 1 1 d . . . . .
C3_4 C 0.6074(3) 0.52174(12) 0.7287(7) 0.0378(14) Uani 1 1 d . . . . .
H3_4 H 0.589794 0.505716 0.666925 0.045 Uiso 1 1 calc R U . . .
C4_4 C 0.6243(3) 0.51686(14) 0.8731(8) 0.0447(16) Uani 1 1 d . . . . .
H4_4 H 0.616785 0.4976 0.90994 0.054 Uiso 1 1 calc R U . . .
C5_4 C 0.6515(3) 0.53923(14) 0.9635(7) 0.0430(15) Uani 1 1 d . . . . .
H5_4 H 0.664014 0.535061 1.062221 0.052 Uiso 1 1 calc R U . . .
C6_4 C 0.6616(3) 0.56817(12) 0.9154(6) 0.0324(12) Uani 1 1 d . . . . .
C7_4 C 0.5957(3) 0.62383(10) 0.7093(5) 0.0188(9) Uani 1 1 d . . . . .
C8_4 C 0.6951(3) 0.64151(11) 0.6167(5) 0.0249(10) Uani 1 1 d . . . . .
H8_4 H 0.726777 0.654622 0.572991 0.03 Uiso 1 1 calc R U . . .
C9_4 C 0.7113(3) 0.61337(11) 0.6556(5) 0.0266(11) Uani 1 1 d . . . . .
H9_4 H 0.757111 0.60284 0.645865 0.032 Uiso 1 1 calc R U . . .
C10_4 C 0.5955(3) 0.55556(12) 0.5148(6) 0.0344(13) Uani 1 1 d . . . . .
H10_4 H 0.623201 0.573953 0.491835 0.041 Uiso 1 1 calc R U . . .
C11_4 C 0.5097(4) 0.56096(17) 0.4714(8) 0.0541(18) Uani 1 1 d . . . . .
H11A_4 H 0.498983 0.565732 0.369848 0.081 Uiso 1 1 calc R U . . .
H11B_4 H 0.493634 0.577632 0.526393 0.081 Uiso 1 1 calc R U . . .
H11C_4 H 0.481177 0.543005 0.490033 0.081 Uiso 1 1 calc R U . . .
C12_4 C 0.6962(3) 0.59244(14) 1.0133(6) 0.0378(13) Uani 1 1 d . . . . .
H12_4 H 0.676658 0.611868 0.97059 0.045 Uiso 1 1 calc R U . . .
C13_4 C 0.6740(4) 0.59064(17) 1.1620(7) 0.0516(17) Uani 1 1 d . . . . .
H13A_4 H 0.693965 0.608145 1.217299 0.077 Uiso 1 1 calc R U . . .
H13B_4 H 0.695986 0.57255 1.209675 0.077 Uiso 1 1 calc R U . . .
H13C_4 H 0.617686 0.590074 1.154447 0.077 Uiso 1 1 calc R U . . .
C14_4 C 0.5192(3) 0.62114(11) 0.7568(5) 0.0232(10) Uani 1 1 d . . . . .
H14A_4 H 0.509005 0.599855 0.773698 0.028 Uiso 1 1 calc R U . . .
H14B_4 H 0.478912 0.628189 0.679438 0.028 Uiso 1 1 calc R U . . .
C15_4 C 0.5127(3) 0.63852(15) 0.8903(6) 0.0387(14) Uani 1 1 d . . . . .
H15A_4 H 0.460973 0.635893 0.91491 0.058 Uiso 1 1 calc R U . . .
H15B_4 H 0.521731 0.659698 0.874162 0.058 Uiso 1 1 calc R U . . .
H15C_4 H 0.551167 0.631244 0.968474 0.058 Uiso 1 1 calc R U . . .
C16_4 C 0.5801(3) 0.67521(10) 0.6175(5) 0.0224(10) Uani 1 1 d . . . . .
C17_4 C 0.5945(3) 0.69935(11) 0.7116(6) 0.0282(11) Uani 1 1 d . . . . .
C18_4 C 0.5505(3) 0.72480(12) 0.6739(7) 0.0355(13) Uani 1 1 d . . . . .
H18_4 H 0.557753 0.741844 0.733624 0.043 Uiso 1 1 calc R U . . .
C19_4 C 0.4966(3) 0.72583(13) 0.5521(7) 0.0412(15) Uani 1 1 d . . . . .
H19_4 H 0.467309 0.743435 0.529092 0.049 Uiso 1 1 calc R U . . .
C20_4 C 0.4852(3) 0.70164(13) 0.4643(6) 0.0356(13) Uani 1 1 d . . . . .
H20_4 H 0.447707 0.702712 0.380912 0.043 Uiso 1 1 calc R U . . .
C21_4 C 0.5267(3) 0.67568(12) 0.4939(5) 0.0257(11) Uani 1 1 d . . . . .
C22_4 C 0.6207(5) 0.52995(17) 0.4255(8) 0.063(2) Uani 1 1 d . . . . .
H22A_4 H 0.608857 0.53507 0.324414 0.095 Uiso 1 1 calc R U . . .
H22B_4 H 0.59303 0.511744 0.443595 0.095 Uiso 1 1 calc R U . . .
H22C_4 H 0.676286 0.526709 0.451511 0.095 Uiso 1 1 calc R U . . .
C23_4 C 0.7846(4) 0.59258(17) 1.0242(7) 0.0488(16) Uani 1 1 d . . . . .
H23A_4 H 0.806037 0.609216 1.084353 0.073 Uiso 1 1 calc R U . . .
H23B_4 H 0.798596 0.594827 0.929081 0.073 Uiso 1 1 calc R U . . .
H23C_4 H 0.805512 0.573779 1.066092 0.073 Uiso 1 1 calc R U . . .
C24_4 C 0.6550(3) 0.69851(13) 0.8418(6) 0.0359(13) Uani 1 1 d . . . . .
H24_4 H 0.666875 0.677167 0.866172 0.043 Uiso 1 1 calc R U . . .
C25_4 C 0.6292(4) 0.71349(16) 0.9714(7) 0.0523(18) Uani 1 1 d . . . . .
H25A_4 H 0.667297 0.709588 1.056066 0.078 Uiso 1 1 calc R U . . .
H25B_4 H 0.579086 0.705428 0.985593 0.078 Uiso 1 1 calc R U . . .
H25C_4 H 0.624656 0.735021 0.955317 0.078 Uiso 1 1 calc R U . . .
C26_4 C 0.5166(3) 0.64978(14) 0.3910(6) 0.0365(13) Uani 1 1 d . . . . .
H26_4 H 0.542401 0.632027 0.441037 0.044 Uiso 1 1 calc R U . . .
C27_4 C 0.4329(4) 0.64176(15) 0.3411(7) 0.0460(15) Uani 1 1 d . . . . .
H27A_4 H 0.430112 0.623089 0.287201 0.069 Uiso 1 1 calc R U . . .
H27B_4 H 0.407985 0.657693 0.280134 0.069 Uiso 1 1 calc R U . . .
H27C_4 H 0.406396 0.639313 0.423611 0.069 Uiso 1 1 calc R U . . .
C28_4 C 0.7288(3) 0.71328(15) 0.8080(8) 0.0516(18) Uani 1 1 d . . . . .
H28A_4 H 0.767183 0.71416 0.894507 0.077 Uiso 1 1 calc R U . . .
H28B_4 H 0.717056 0.733515 0.7725 0.077 Uiso 1 1 calc R U . . .
H28C_4 H 0.749406 0.701614 0.735482 0.077 Uiso 1 1 calc R U . . .
C29_4 C 0.5574(4) 0.65674(19) 0.2645(6) 0.0559(19) Uani 1 1 d . . . . .
H29A_4 H 0.549893 0.640199 0.196579 0.084 Uiso 1 1 calc R U . . .
H29B_4 H 0.61267 0.659475 0.297731 0.084 Uiso 1 1 calc R U . . .
H29C_4 H 0.535958 0.675024 0.217883 0.084 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1_2 C1_2 1.761(6) . ?
Cl2_2 C1_2 1.751(5) . ?
Cl3_2 C1_2 1.754(6) . ?
Cl4_2 C2_2 1.745(5) . ?
Cl5_2 C2_2 1.737(5) . ?
Cl6_2 C2_2 1.762(6) . ?
C3_2 Cl9B_2 1.627(15) . ?
C3_2 Cl7_2 1.733(8) . ?
C3_2 Cl8_2 1.755(7) . ?
C3_2 Cl7B_2 1.763(16) . ?
C3_2 Cl9_2 1.798(8) . ?
C3_2 Cl8B_2 1.807(14) . ?
Cl10_2 C4_2 1.815(7) . ?
Cl11_2 C4_2 1.780(7) . ?
Cl12_2 C4_2 1.741(6) . ?
Cl1B_2 C4_2 1.50(3) . ?
Cl2B_2 C4_2 1.56(3) . ?
Cl3B_2 C4_2 1.848(14) . ?
N1_3 C7_3 1.345(6) . ?
N1_3 C9_3 1.382(6) . ?
N1_3 C1_3 1.451(6) . ?
N2_3 C7_3 1.340(6) . ?
N2_3 C8_3 1.393(6) . ?
N2_3 C16_3 1.449(5) . ?
C1_3 C6_3 1.387(8) . ?
C1_3 C2_3 1.391(8) . ?
C2_3 C3_3 1.393(8) . ?
C2_3 C10_3 1.519(9) . ?
C3_3 C4_3 1.352(10) . ?
C4_3 C5_3 1.379(10) . ?
C5_3 C6_3 1.400(7) . ?
C6_3 C12_3 1.505(9) . ?
C7_3 C14_3 1.485(6) . ?
C8_3 C9_3 1.334(7) . ?
C10_3 C11_3 1.517(8) . ?
C10_3 C22_3 1.539(9) . ?
C12_3 C13_3 1.532(8) . ?
C12_3 C23_3 1.538(8) . ?
C14_3 C15_3 1.506(7) . ?
C16_3 C17_3 1.383(7) . ?
C16_3 C21_3 1.395(6) . ?
C17_3 C18_3 1.401(6) . ?
C17_3 C24_3 1.513(7) . ?
C18_3 C19_3 1.383(7) . ?
C19_3 C20_3 1.366(7) . ?
C20_3 C21_3 1.394(6) . ?
C21_3 C26_3 1.517(7) . ?
C24_3 C28_3 1.525(7) . ?
C24_3 C25_3 1.538(7) . ?
C26_3 C29_3 1.527(7) . ?
C26_3 C27_3 1.528(7) . ?
N1_4 C7_4 1.342(6) . ?
N1_4 C9_4 1.394(6) . ?
N1_4 C1_4 1.445(6) . ?
N2_4 C7_4 1.342(6) . ?
N2_4 C8_4 1.381(6) . ?
N2_4 C16_4 1.450(6) . ?
C1_4 C2_4 1.378(8) . ?
C1_4 C6_4 1.414(8) . ?
C2_4 C3_4 1.396(7) . ?
C2_4 C10_4 1.510(8) . ?
C3_4 C4_4 1.378(9) . ?
C4_4 C5_4 1.361(9) . ?
C5_4 C6_4 1.398(8) . ?
C6_4 C12_4 1.499(8) . ?
C7_4 C14_4 1.489(6) . ?
C8_4 C9_4 1.335(7) . ?
C10_4 C11_4 1.518(9) . ?
C10_4 C22_4 1.536(8) . ?
C12_4 C13_4 1.529(8) . ?
C12_4 C23_4 1.541(8) . ?
C14_4 C15_4 1.512(7) . ?
C16_4 C21_4 1.386(7) . ?
C16_4 C17_4 1.404(7) . ?
C17_4 C18_4 1.395(7) . ?
C17_4 C24_4 1.502(8) . ?
C18_4 C19_4 1.378(9) . ?
C19_4 C20_4 1.366(9) . ?
C20_4 C21_4 1.381(7) . ?
C21_4 C26_4 1.513(8) . ?
C24_4 C28_4 1.535(8) . ?
C24_4 C25_4 1.535(8) . ?
C26_4 C27_4 1.517(8) . ?
C26_4 C29_4 1.528(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2_2 C1_2 Cl3_2 110.8(3) . . ?
Cl2_2 C1_2 Cl1_2 109.8(3) . . ?
Cl3_2 C1_2 Cl1_2 110.9(3) . . ?
Cl5_2 C2_2 Cl4_2 111.6(3) . . ?
Cl5_2 C2_2 Cl6_2 109.4(3) . . ?
Cl4_2 C2_2 Cl6_2 110.1(3) . . ?
Cl7_2 C3_2 Cl8_2 113.6(4) . . ?
Cl9B_2 C3_2 Cl7B_2 114.5(9) . . ?
Cl7_2 C3_2 Cl9_2 109.4(4) . . ?
Cl8_2 C3_2 Cl9_2 107.4(4) . . ?
Cl9B_2 C3_2 Cl8B_2 117.3(10) . . ?
Cl7B_2 C3_2 Cl8B_2 96.1(10) . . ?
Cl1B_2 C4_2 Cl2B_2 120.2(16) . . ?
Cl12_2 C4_2 Cl11_2 110.0(4) . . ?
Cl12_2 C4_2 Cl10_2 109.1(4) . . ?
Cl11_2 C4_2 Cl10_2 108.6(4) . . ?
Cl1B_2 C4_2 Cl3B_2 118.9(11) . . ?
Cl2B_2 C4_2 Cl3B_2 109.4(13) . . ?
C7_3 N1_3 C9_3 109.6(4) . . ?
C7_3 N1_3 C1_3 127.2(4) . . ?
C9_3 N1_3 C1_3 123.1(4) . . ?
C7_3 N2_3 C8_3 109.5(4) . . ?
C7_3 N2_3 C16_3 127.0(4) . . ?
C8_3 N2_3 C16_3 123.2(4) . . ?
C6_3 C1_3 C2_3 124.7(5) . . ?
C6_3 C1_3 N1_3 117.3(5) . . ?
C2_3 C1_3 N1_3 117.7(5) . . ?
C1_3 C2_3 C3_3 116.1(6) . . ?
C1_3 C2_3 C10_3 123.5(5) . . ?
C3_3 C2_3 C10_3 120.4(6) . . ?
C4_3 C3_3 C2_3 121.1(6) . . ?
C3_3 C4_3 C5_3 121.7(6) . . ?
C4_3 C5_3 C6_3 120.3(6) . . ?
C1_3 C6_3 C5_3 116.0(6) . . ?
C1_3 C6_3 C12_3 122.9(5) . . ?
C5_3 C6_3 C12_3 121.1(5) . . ?
N2_3 C7_3 N1_3 106.6(4) . . ?
N2_3 C7_3 C14_3 126.5(4) . . ?
N1_3 C7_3 C14_3 126.9(4) . . ?
C9_3 C8_3 N2_3 106.8(4) . . ?
C8_3 C9_3 N1_3 107.5(4) . . ?
C11_3 C10_3 C2_3 112.2(6) . . ?
C11_3 C10_3 C22_3 111.4(6) . . ?
C2_3 C10_3 C22_3 110.9(5) . . ?
C6_3 C12_3 C13_3 112.6(5) . . ?
C6_3 C12_3 C23_3 111.4(5) . . ?
C13_3 C12_3 C23_3 109.5(6) . . ?
C7_3 C14_3 C15_3 112.8(4) . . ?
C17_3 C16_3 C21_3 124.3(4) . . ?
C17_3 C16_3 N2_3 118.4(4) . . ?
C21_3 C16_3 N2_3 117.3(4) . . ?
C16_3 C17_3 C18_3 116.8(4) . . ?
C16_3 C17_3 C24_3 123.5(4) . . ?
C18_3 C17_3 C24_3 119.7(4) . . ?
C19_3 C18_3 C17_3 120.6(5) . . ?
C20_3 C19_3 C18_3 120.4(4) . . ?
C19_3 C20_3 C21_3 121.9(5) . . ?
C20_3 C21_3 C16_3 115.9(4) . . ?
C20_3 C21_3 C26_3 120.4(4) . . ?
C16_3 C21_3 C26_3 123.6(4) . . ?
C17_3 C24_3 C28_3 112.0(4) . . ?
C17_3 C24_3 C25_3 111.3(4) . . ?
C28_3 C24_3 C25_3 110.5(4) . . ?
C21_3 C26_3 C29_3 111.7(4) . . ?
C21_3 C26_3 C27_3 110.0(4) . . ?
C29_3 C26_3 C27_3 111.6(4) . . ?
C7_4 N1_4 C9_4 108.5(4) . . ?
C7_4 N1_4 C1_4 125.6(4) . . ?
C9_4 N1_4 C1_4 125.9(4) . . ?
C7_4 N2_4 C8_4 109.3(4) . . ?
C7_4 N2_4 C16_4 124.2(4) . . ?
C8_4 N2_4 C16_4 126.1(4) . . ?
C2_4 C1_4 C6_4 123.9(5) . . ?
C2_4 C1_4 N1_4 118.8(5) . . ?
C6_4 C1_4 N1_4 117.3(5) . . ?
C1_4 C2_4 C3_4 117.3(5) . . ?
C1_4 C2_4 C10_4 122.3(5) . . ?
C3_4 C2_4 C10_4 120.4(5) . . ?
C4_4 C3_4 C2_4 120.5(6) . . ?
C5_4 C4_4 C3_4 120.9(6) . . ?
C4_4 C5_4 C6_4 121.9(6) . . ?
C5_4 C6_4 C1_4 115.4(6) . . ?
C5_4 C6_4 C12_4 122.1(5) . . ?
C1_4 C6_4 C12_4 122.3(5) . . ?
N1_4 C7_4 N2_4 107.5(4) . . ?
N1_4 C7_4 C14_4 126.1(4) . . ?
N2_4 C7_4 C14_4 126.4(4) . . ?
C9_4 C8_4 N2_4 107.2(4) . . ?
C8_4 C9_4 N1_4 107.5(4) . . ?
C2_4 C10_4 C11_4 111.6(5) . . ?
C2_4 C10_4 C22_4 112.7(5) . . ?
C11_4 C10_4 C22_4 109.2(6) . . ?
C6_4 C12_4 C13_4 113.6(5) . . ?
C6_4 C12_4 C23_4 110.5(5) . . ?
C13_4 C12_4 C23_4 109.8(5) . . ?
C7_4 C14_4 C15_4 113.8(4) . . ?
C21_4 C16_4 C17_4 124.1(5) . . ?
C21_4 C16_4 N2_4 117.8(4) . . ?
C17_4 C16_4 N2_4 118.0(4) . . ?
C18_4 C17_4 C16_4 115.5(5) . . ?
C18_4 C17_4 C24_4 121.7(5) . . ?
C16_4 C17_4 C24_4 122.8(5) . . ?
C19_4 C18_4 C17_4 121.6(5) . . ?
C20_4 C19_4 C18_4 120.3(5) . . ?
C19_4 C20_4 C21_4 121.6(5) . . ?
C20_4 C21_4 C16_4 116.9(5) . . ?
C20_4 C21_4 C26_4 120.8(5) . . ?
C16_4 C21_4 C26_4 122.3(5) . . ?
C17_4 C24_4 C28_4 109.1(5) . . ?
C17_4 C24_4 C25_4 113.1(5) . . ?
C28_4 C24_4 C25_4 110.2(5) . . ?
C21_4 C26_4 C27_4 113.3(5) . . ?
C21_4 C26_4 C29_4 109.3(5) . . ?
C27_4 C26_4 C29_4 110.7(5) . . ?



# END of CIF
