# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc2bh9hn
_database_code_depnum_ccdc_archive 'CCDC 2159661'
loop_
_audit_author_name
_audit_author_address
'Shagufi Naz Ansari'
;JNCASR
India
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.35 H4.54 I0.11 N0.22 O0.16'
_chemical_formula_weight         64.17

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 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.4537(5)
_cell_length_b                   38.527(4)
_cell_length_c                   15.1042(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.702(4)
_cell_angle_gamma                90
_cell_volume                     3167.0(5)
_cell_formula_units_Z            37
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      20.67

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Stronge absorber'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            96839
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.1363
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5689
_reflns_number_gt                3830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+31.8482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5689
_refine_ls_number_parameters     319
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.1088
_refine_ls_wR_factor_ref         0.2799
_refine_ls_wR_factor_gt          0.2553
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.293
_refine_ls_shift/su_max          2.659
_refine_ls_shift/su_mean         0.056

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
I001 I 0.71162(16) 0.70436(3) 0.35074(6) 0.0782(4) Uani 1 1 d . . . . .
O1 O 0.3908(16) 0.6715(2) 0.4963(6) 0.086(3) Uani 1 1 d . . . . .
O2 O -0.2580(16) 0.6721(3) 0.6716(6) 0.088(3) Uani 1 1 d . . . . .
O3 O -0.7438(15) 0.6721(3) 0.7754(6) 0.085(3) Uani 1 1 d . . . . .
O4 O -0.0266(16) 0.6722(3) 0.9522(6) 0.093(3) Uani 1 1 d . . . . .
C23 C -0.613(3) 0.750000 0.8119(10) 0.065(5) Uani 1 2 d S T P . .
H23 H -0.760052 0.749999 0.777046 0.079 Uiso 1 2 calc R U P . .
C22 C -0.5001(19) 0.7197(4) 0.8388(7) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.060(2) 0.6629(3) 0.5822(7) 0.072(3) Uani 1 1 d . . . . .
N2 N -0.3909(18) 0.6631(3) 0.8660(7) 0.071(3) Uani 1 1 d . . . . .
C1 C 0.9328(18) 0.7317(3) 0.2648(7) 0.064(3) Uani 1 1 d . . . . .
C8 C 0.154(2) 0.7202(4) 0.5557(7) 0.064(3) Uani 1 1 d . . . . .
C10 C -0.0497(18) 0.7194(4) 0.6074(6) 0.058(3) Uani 1 1 d . . . . .
C2 C 1.0799(19) 0.7136(4) 0.2099(7) 0.069(4) Uani 1 1 d . . . . .
C7 C 0.222(2) 0.6831(4) 0.5390(8) 0.067(3) Uani 1 1 d . . . . .
C24 C -0.280(2) 0.7198(4) 0.8928(7) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.251(3) 0.750000 0.5275(11) 0.066(5) Uani 1 2 d S T P . .
H9 H 0.380553 0.750000 0.490230 0.080 Uiso 1 2 calc R U P . .
C6 C -0.100(2) 0.6828(4) 0.6260(8) 0.073(4) Uani 1 1 d . . . . .
C25 C -0.169(3) 0.750000 0.9211(10) 0.069(5) Uani 1 2 d S T P . .
H25 H -0.024949 0.750000 0.957676 0.083 Uiso 1 2 calc R U P . .
C20 C -0.209(2) 0.6834(4) 0.9083(7) 0.074(4) Uani 1 1 d . . . . .
C21 C -0.566(2) 0.6825(4) 0.8215(8) 0.075(4) Uani 1 1 d . . . . .
C11 C -0.151(3) 0.750000 0.6349(11) 0.068(5) Uani 1 2 d S T P . .
H11 H -0.283396 0.750000 0.670779 0.082 Uiso 1 2 calc R U P . .
C4 C 1.234(2) 0.7313(4) 0.1566(7) 0.079(4) Uani 1 1 d . . . . .
C26 C -0.382(3) 0.6260(5) 0.8559(10) 0.094(5) Uani 1 1 d . . . . .
H26A H -0.214198 0.618207 0.869042 0.113 Uiso 1 1 calc R U . . .
H26B H -0.427302 0.620133 0.794560 0.113 Uiso 1 1 calc R U . . .
C12 C 0.083(3) 0.6254(4) 0.5942(10) 0.094(4) Uani 1 1 d . . . . .
H12A H 0.058299 0.619530 0.655421 0.113 Uiso 1 1 calc R U . . .
H12B H 0.247439 0.618180 0.581428 0.113 Uiso 1 1 calc R U . . .
C5 C 1.400(2) 0.7122(5) 0.0995(10) 0.114(6) Uani 1 1 d . . . . .
H5A H 1.355838 0.717340 0.038343 0.170 Uiso 1 1 calc R U . . .
H5B H 1.384792 0.687756 0.109510 0.170 Uiso 1 1 calc R U . . .
H5C H 1.566597 0.719318 0.113826 0.170 Uiso 1 1 calc R U . . .
C3 C 1.078(3) 0.6731(4) 0.2058(10) 0.095(5) Uani 1 1 d . . . . .
H3A H 1.098104 0.665730 0.146028 0.143 Uiso 1 1 calc R U . . .
H3B H 0.924928 0.664601 0.224880 0.143 Uiso 1 1 calc R U . . .
H3C H 1.210855 0.664187 0.244085 0.143 Uiso 1 1 calc R U . . .
C27 C -0.553(4) 0.6060(4) 0.9165(17) 0.138(8) Uani 1 1 d D . . . .
H27 H -0.720570 0.615304 0.911115 0.165 Uiso 1 1 calc R U . . .
C13 C -0.114(4) 0.6052(5) 0.530(2) 0.182 Uani 1 1 d D U . . .
H13 H -0.282199 0.613685 0.534579 0.218 Uiso 1 1 calc R U . . .
C16 C -0.081(7) 0.5694(11) 0.562(3) 0.274 Uani 1 1 d D U . . .
H16A H 0.088560 0.566330 0.583879 0.328 Uiso 1 1 calc R U . . .
H16B H -0.111545 0.553723 0.511922 0.328 Uiso 1 1 calc R U . . .
C14 C -0.032(7) 0.6056(8) 0.4335(17) 0.272 Uani 1 1 d D U . . .
H14A H -0.007006 0.629916 0.419514 0.327 Uiso 1 1 calc R U . . .
H14B H 0.130181 0.595072 0.436542 0.327 Uiso 1 1 calc R U . . .
C28 C -0.432(8) 0.6093(8) 1.0189(17) 0.28(3) Uani 1 1 d D . . . .
H28A H -0.275334 0.597411 1.019959 0.340 Uiso 1 1 calc R U . . .
H28B H -0.395371 0.633720 1.028202 0.340 Uiso 1 1 calc R U . . .
C29 C -0.556(10) 0.5971(9) 1.101(3) 0.53(6) Uani 1 1 d D . . . .
H29A H -0.441815 0.583817 1.138253 0.789 Uiso 1 1 calc R U . . .
H29B H -0.696006 0.583023 1.083545 0.789 Uiso 1 1 calc R U . . .
H29C H -0.609002 0.616950 1.133536 0.789 Uiso 1 1 calc R U . . .
C30 C -0.544(5) 0.5688(5) 0.881(2) 0.198 Uani 1 1 d D U . . .
H30A H -0.523822 0.569127 0.817699 0.238 Uiso 1 1 calc R U . . .
H30B H -0.405798 0.556518 0.909850 0.238 Uiso 1 1 calc R U . . .
C31 C -0.781(5) 0.5504(8) 0.899(3) 0.397 Uani 1 1 d D U . . .
H31A H -0.925471 0.562892 0.875626 0.476 Uiso 1 1 calc R U . . .
H31B H -0.794528 0.545729 0.961868 0.476 Uiso 1 1 calc R U . . .
C32 C -0.734(10) 0.5171(10) 0.846(4) 1.22(11) Uani 1 1 d D U . . .
H32A H -0.800861 0.518486 0.784968 1.461 Uiso 1 1 calc R U . . .
H32B H -0.560611 0.511100 0.847344 1.461 Uiso 1 1 calc R U . . .
C15 C -0.168(15) 0.5901(12) 0.351(3) 0.68(9) Uani 1 1 d D . . . .
H15A H -0.341990 0.592365 0.356377 1.027 Uiso 1 1 calc R U . . .
H15B H -0.126444 0.565989 0.346776 1.027 Uiso 1 1 calc R U . . .
H15C H -0.121773 0.602177 0.299463 1.027 Uiso 1 1 calc R U . . .
C18 C -0.157(12) 0.5220(10) 0.647(5) 0.77(7) Uani 1 1 d D U . . .
H18A H -0.009003 0.517847 0.616012 0.930 Uiso 1 1 calc R U . . .
H18B H -0.127405 0.516098 0.709015 0.930 Uiso 1 1 calc R U . . .
C19 C -0.378(15) 0.503(3) 0.604(6) 0.80(7) Uani 1 1 d D U . . .
H19A H -0.522321 0.516690 0.606748 1.194 Uiso 1 1 calc R U . . .
H19B H -0.399691 0.481242 0.634989 1.194 Uiso 1 1 calc R U . . .
H19C H -0.349905 0.497784 0.543037 1.194 Uiso 1 1 calc R U . . .
C17 C -0.249(10) 0.5598(9) 0.634(3) 0.388 Uani 1 1 d D U . . .
H17A H -0.421527 0.560947 0.614440 0.465 Uiso 1 1 calc R U . . .
H17B H -0.218494 0.573715 0.687431 0.465 Uiso 1 1 calc R U . . .
C33 C -0.881(13) 0.4924(10) 0.903(5) 1.22(11) Uani 1 1 d D U . . .
H33A H -1.020242 0.483656 0.867394 1.831 Uiso 1 1 calc R U . . .
H33B H -0.936203 0.504827 0.952655 1.831 Uiso 1 1 calc R U . . .
H33C H -0.778115 0.473446 0.922867 1.831 Uiso 1 1 calc R U . . .


_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
I001 C1 2.110(12) . ?
O1 C7 1.242(13) . ?
O2 C6 1.210(14) . ?
O3 C21 1.225(15) . ?
O4 C20 1.238(15) . ?
C23 C22 1.369(15) . ?
C23 C22 1.369(15) 4_575 ?
C22 C24 1.407(15) . ?
C22 C21 1.50(2) . ?
N1 C6 1.362(17) . ?
N1 C7 1.372(15) . ?
N1 C12 1.460(17) . ?
N2 C21 1.357(16) . ?
N2 C20 1.383(16) . ?
N2 C26 1.442(18) . ?
C1 C2 1.378(15) . ?
C1 C1 1.41(2) 4_575 ?
C8 C9 1.344(15) . ?
C8 C10 1.399(15) . ?
C8 C7 1.504(18) . ?
C10 C11 1.378(14) . ?
C10 C6 1.468(19) . ?
C2 C4 1.380(17) . ?
C2 C3 1.56(2) . ?
C24 C25 1.367(15) . ?
C24 C20 1.471(19) . ?
C4 C4 1.44(3) 4_575 ?
C4 C5 1.484(17) . ?
C26 C27 1.55(2) . ?
C12 C13 1.60(3) . ?
C27 C30 1.533(17) . ?
C27 C28 1.65(4) . ?
C13 C16 1.46(4) . ?
C13 C14 1.555(18) . ?
C16 C17 1.522(14) . ?
C14 C15 1.53(2) . ?
C28 C29 1.53(2) . ?
C30 C31 1.515(14) . ?
C31 C32 1.55(2) . ?
C32 C33 1.54(2) . ?
C18 C19 1.53(2) . ?
C18 C17 1.55(2) . ?

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
C22 C23 C22 116.9(15) . 4_575 ?
C23 C22 C24 121.4(13) . . ?
C23 C22 C21 131.7(11) . . ?
C24 C22 C21 106.9(12) . . ?
C6 N1 C7 111.3(11) . . ?
C6 N1 C12 123.3(12) . . ?
C7 N1 C12 124.5(12) . . ?
C21 N2 C20 112.2(12) . . ?
C21 N2 C26 121.5(12) . . ?
C20 N2 C26 125.5(12) . . ?
C2 C1 C1 120.3(8) . 4_575 ?
C2 C1 I001 119.8(10) . . ?
C1 C1 I001 119.9(3) 4_575 . ?
C9 C8 C10 122.8(14) . . ?
C9 C8 C7 130.8(12) . . ?
C10 C8 C7 106.5(11) . . ?
C11 C10 C8 119.8(13) . . ?
C11 C10 C6 133.0(11) . . ?
C8 C10 C6 107.1(11) . . ?
C1 C2 C4 120.1(13) . . ?
C1 C2 C3 121.7(12) . . ?
C4 C2 C3 118.2(11) . . ?
O1 C7 N1 124.4(13) . . ?
O1 C7 C8 128.9(12) . . ?
N1 C7 C8 106.7(10) . . ?
C25 C24 C22 121.9(14) . . ?
C25 C24 C20 131.0(11) . . ?
C22 C24 C20 107.1(12) . . ?
C8 C9 C8 117.1(17) . 4_575 ?
O2 C6 N1 126.0(14) . . ?
O2 C6 C10 125.7(13) . . ?
N1 C6 C10 108.4(11) . . ?
C24 C25 C24 116.6(16) 4_575 . ?
O4 C20 N2 125.5(15) . . ?
O4 C20 C24 127.6(13) . . ?
N2 C20 C24 107.0(11) . . ?
O3 C21 N2 127.3(15) . . ?
O3 C21 C22 125.9(12) . . ?
N2 C21 C22 106.7(11) . . ?
C10 C11 C10 117.7(15) . 4_575 ?
C2 C4 C4 119.5(8) . 4_575 ?
C2 C4 C5 120.8(14) . . ?
C4 C4 C5 119.7(9) 4_575 . ?
N2 C26 C27 113.8(12) . . ?
N1 C12 C13 110.9(12) . . ?
C30 C27 C26 103.0(17) . . ?
C30 C27 C28 112(2) . . ?
C26 C27 C28 107.2(16) . . ?
C16 C13 C14 106(2) . . ?
C16 C13 C12 101(2) . . ?
C14 C13 C12 109.7(17) . . ?
C13 C16 C17 113(4) . . ?
C15 C14 C13 127(4) . . ?
C29 C28 C27 125(4) . . ?
C31 C30 C27 109(2) . . ?
C30 C31 C32 96.8(15) . . ?
C33 C32 C31 96.4(16) . . ?
C19 C18 C17 100(6) . . ?
C16 C17 C18 96.4(15) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C23 C22 C24 1(2) 4_575 . . . ?
C22 C23 C22 C21 -179.0(8) 4_575 . . . ?
C9 C8 C10 C11 -3.1(18) . . . . ?
C7 C8 C10 C11 178.7(11) . . . . ?
C9 C8 C10 C6 -179.2(12) . . . . ?
C7 C8 C10 C6 2.7(11) . . . . ?
C1 C1 C2 C4 2.0(13) 4_575 . . . ?
I001 C1 C2 C4 -176.9(8) . . . . ?
C1 C1 C2 C3 -178.0(8) 4_575 . . . ?
I001 C1 C2 C3 3.1(14) . . . . ?
C6 N1 C7 O1 177.8(12) . . . . ?
C12 N1 C7 O1 8.7(19) . . . . ?
C6 N1 C7 C8 -1.3(13) . . . . ?
C12 N1 C7 C8 -170.4(11) . . . . ?
C9 C8 C7 O1 2(2) . . . . ?
C10 C8 C7 O1 180.0(12) . . . . ?
C9 C8 C7 N1 -178.9(13) . . . . ?
C10 C8 C7 N1 -1.0(12) . . . . ?
C23 C22 C24 C25 0.1(18) . . . . ?
C21 C22 C24 C25 -179.9(12) . . . . ?
C23 C22 C24 C20 -179.6(11) . . . . ?
C21 C22 C24 C20 0.4(12) . . . . ?
C10 C8 C9 C8 4(2) . . . 4_575 ?
C7 C8 C9 C8 -178.3(8) . . . 4_575 ?
C7 N1 C6 O2 -177.9(12) . . . . ?
C12 N1 C6 O2 -9(2) . . . . ?
C7 N1 C6 C10 3.0(13) . . . . ?
C12 N1 C6 C10 172.3(11) . . . . ?
C11 C10 C6 O2 2(2) . . . . ?
C8 C10 C6 O2 177.4(12) . . . . ?
C11 C10 C6 N1 -178.9(13) . . . . ?
C8 C10 C6 N1 -3.6(12) . . . . ?
C22 C24 C25 C24 -1(2) . . . 4_575 ?
C20 C24 C25 C24 178.4(8) . . . 4_575 ?
C21 N2 C20 O4 -178.8(11) . . . . ?
C26 N2 C20 O4 -8.8(19) . . . . ?
C21 N2 C20 C24 2.6(13) . . . . ?
C26 N2 C20 C24 172.7(11) . . . . ?
C25 C24 C20 O4 0(2) . . . . ?
C22 C24 C20 O4 179.7(12) . . . . ?
C25 C24 C20 N2 178.5(13) . . . . ?
C22 C24 C20 N2 -1.8(12) . . . . ?
C20 N2 C21 O3 177.1(11) . . . . ?
C26 N2 C21 O3 7(2) . . . . ?
C20 N2 C21 C22 -2.4(13) . . . . ?
C26 N2 C21 C22 -172.9(11) . . . . ?
C23 C22 C21 O3 2(2) . . . . ?
C24 C22 C21 O3 -178.3(11) . . . . ?
C23 C22 C21 N2 -178.8(13) . . . . ?
C24 C22 C21 N2 1.1(12) . . . . ?
C8 C10 C11 C10 2(2) . . . 4_575 ?
C6 C10 C11 C10 176.8(8) . . . 4_575 ?
C1 C2 C4 C4 -2.0(12) . . . 4_575 ?
C3 C2 C4 C4 178.0(8) . . . 4_575 ?
C1 C2 C4 C5 177.8(12) . . . . ?
C3 C2 C4 C5 -2.2(17) . . . . ?
C21 N2 C26 C27 -84.3(18) . . . . ?
C20 N2 C26 C27 106.5(17) . . . . ?
C6 N1 C12 C13 86.0(17) . . . . ?
C7 N1 C12 C13 -106.1(17) . . . . ?
N2 C26 C27 C30 170.1(17) . . . . ?
N2 C26 C27 C28 -71(2) . . . . ?
N1 C12 C13 C16 -173(2) . . . . ?
N1 C12 C13 C14 75(2) . . . . ?
C14 C13 C16 C17 -154(4) . . . . ?
C12 C13 C16 C17 91(4) . . . . ?
C16 C13 C14 C15 73(5) . . . . ?
C12 C13 C14 C15 -179(4) . . . . ?
C30 C27 C28 C29 -75(4) . . . . ?
C26 C27 C28 C29 172(4) . . . . ?
C26 C27 C30 C31 -153(3) . . . . ?
C28 C27 C30 C31 92(3) . . . . ?
C27 C30 C31 C32 172(4) . . . . ?
C30 C31 C32 C33 150(5) . . . . ?
C13 C16 C17 C18 180(4) . . . . ?
C19 C18 C17 C16 -107(7) . . . . ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_shelx_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2bgv5v
_database_code_depnum_ccdc_archive 'CCDC 2159217'
loop_
_audit_author_name
_audit_author_address
'Shagufi Naz Ansari'
;JNCASR
India
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H5 Br0.12 I0.12 N0.25 O0.50'
_chemical_formula_weight         90.43

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.6900(4)
_cell_length_b                   8.3410(6)
_cell_length_c                   17.5111(12)
_cell_angle_alpha                79.981(3)
_cell_angle_beta                 82.483(2)
_cell_angle_gamma                89.991(2)
_cell_volume                     811.16(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.39

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.255
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Stronge absorber'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            24223
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5650
_reflns_number_gt                4582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²+1.6411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.502(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5650
_refine_ls_number_parameters     344
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.429
_refine_ls_shift/su_mean         0.015

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
I01 I 1.3703(17) -0.2588(12) 0.6556(5) 0.0864(6) Uani 1 1 d . . . . .
Br01 Br 0.7907(17) 0.1110(12) 0.3637(5) 0.0529(4) Uani 1 1 d . . . . .
O1 O -0.206(4) 0.466(3) 0.7140(11) 0.089(5) Uani 1 1 d . . . . .
O2 O 0.482(3) 0.1980(19) 0.6492(9) 0.057(3) Uani 1 1 d . . . . .
O3 O -0.314(4) 0.646(3) 0.3745(10) 0.086(5) Uani 1 1 d . . . . .
O4 O 0.360(3) 0.387(2) 0.3080(9) 0.062(3) Uani 1 1 d . . . . .
N1 N 0.143(3) 0.309(2) 0.6989(9) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.027(3) 0.529(2) 0.3180(10) 0.055(4) Uani 1 1 d . . . . .
C1 C 0.308(4) 0.272(3) 0.6386(12) 0.053(5) Uani 1 1 d . . . . .
C2 C -0.055(4) 0.409(2) 0.6716(12) 0.065(5) Uani 1 1 d . . . . .
C3 C 0.189(4) 0.289(3) 0.7798(10) 0.080(7) Uani 1 1 d . . . . .
H3A H 0.190439 0.394817 0.795636 0.096 Uiso 1 1 calc R U . . .
H3B H 0.343941 0.242358 0.784017 0.096 Uiso 1 1 calc R U . . .
C4 C -0.008(4) 0.174(2) 0.8364(8) 0.068(4) Uani 1 1 d D U . . .
H4 H -0.167030 0.218718 0.838004 0.082 Uiso 1 1 calc R U . . .
C5 C 0.090140 0.147520 0.919000 0.200(17) Uani 1 1 d D U . . .
H5A H 0.261443 0.139646 0.912135 0.240 Uiso 1 1 calc R U . . .
H5B H 0.022036 0.048797 0.952207 0.240 Uiso 1 1 calc R U . . .
C6 C 0.005400 0.315001 0.959200 0.197(15) Uani 1 1 d D U . . .
H6A H -0.068983 0.390303 0.922290 0.295 Uiso 1 1 calc R U . . .
H6B H 0.142299 0.366517 0.972046 0.295 Uiso 1 1 calc R U . . .
H6C H -0.104621 0.282072 1.005798 0.295 Uiso 1 1 calc R U . . .
C7 C 0.006(5) 0.012(3) 0.8157(15) 0.100(6) Uani 1 1 d D U . . .
H7A H 0.162624 -0.029779 0.821350 0.120 Uiso 1 1 calc R U . . .
H7B H -0.016690 0.020498 0.761141 0.120 Uiso 1 1 calc R U . . .
C8 C -0.170(5) -0.102(3) 0.8634(17) 0.129(9) Uani 1 1 d D U . . .
H8A H -0.076397 -0.173080 0.897141 0.154 Uiso 1 1 calc R U . . .
H8B H -0.258775 -0.036500 0.897079 0.154 Uiso 1 1 calc R U . . .
C9 C -0.341(7) -0.207(4) 0.849(2) 0.170(11) Uani 1 1 d D U . . .
H9A H -0.314261 -0.200910 0.792885 0.204 Uiso 1 1 calc R U . . .
H9B H -0.488206 -0.151101 0.859480 0.204 Uiso 1 1 calc R U . . .
C10 C -0.405(7) -0.373(4) 0.8777(17) 0.142(15) Uani 1 1 d . . . . .
H10A H -0.297162 -0.441088 0.851482 0.213 Uiso 1 1 calc R U . . .
H10B H -0.563404 -0.393948 0.867932 0.213 Uiso 1 1 calc R U . . .
H10C H -0.397426 -0.397716 0.932940 0.213 Uiso 1 1 calc R U . . .
C11 C 0.202(3) 0.344(2) 0.5685(10) 0.043(4) Uani 1 1 d . . . . .
C12 C -0.001(3) 0.423(2) 0.5834(10) 0.040(4) Uani 1 1 d . . . . .
C13 C -0.128(3) 0.503(2) 0.5281(10) 0.052(4) Uani 1 1 d . . . . .
H13 H -0.266480 0.556155 0.541537 0.062 Uiso 1 1 calc R U . . .
C14 C -0.047(3) 0.501(2) 0.4582(12) 0.052(4) Uani 1 1 d . . . . .
C15 C -0.126(4) 0.570(3) 0.3772(12) 0.052(5) Uani 1 1 d . . . . .
C16 C 0.202(3) 0.441(2) 0.3466(10) 0.045(4) Uani 1 1 d . . . . .
C17 C 0.173(4) 0.419(2) 0.4312(12) 0.055(5) Uani 1 1 d . . . . .
C18 C 0.301(4) 0.341(2) 0.4870(11) 0.049(4) Uani 1 1 d . . . . .
H18 H 0.441628 0.288547 0.474127 0.058 Uiso 1 1 calc R U . . .
C19 C -0.016(4) 0.562(2) 0.2346(11) 0.058(5) Uani 1 1 d . . . . .
H19A H 0.077233 0.486313 0.207733 0.069 Uiso 1 1 calc R U . . .
H19B H -0.181650 0.534915 0.233695 0.069 Uiso 1 1 calc R U . . .
C20 C 0.031170 0.722446 0.188931 0.129(9) Uani 1 1 d D U . . .
H20 H -0.091587 0.786061 0.213841 0.155 Uiso 1 1 calc DR U . . .
C21 C -0.052610 0.724900 0.105910 0.204(14) Uani 1 1 d D U . . .
H21A H -0.218827 0.692380 0.113133 0.245 Uiso 1 1 calc R U . . .
H21B H -0.037217 0.835207 0.076656 0.245 Uiso 1 1 calc R U . . .
C22 C 0.080100 0.620010 0.062000 0.26(2) Uani 1 1 d D U . . .
H22A H 0.015453 0.511138 0.077389 0.387 Uiso 1 1 calc R U . . .
H22B H 0.242325 0.621500 0.071582 0.387 Uiso 1 1 calc R U . . .
H22C H 0.072410 0.656348 0.007288 0.387 Uiso 1 1 calc R U . . .
C23 C 0.248(4) 0.811(4) 0.1956(13) 0.164(14) Uani 1 1 d D U . . .
H23A H 0.367541 0.728675 0.191856 0.197 Uiso 1 1 calc R U . . .
H23B H 0.225855 0.822351 0.250205 0.197 Uiso 1 1 calc DR U . . .
C24 C 0.377(6) 0.960(3) 0.1577(16) 0.145(13) Uani 1 1 d . . . . .
H24A H 0.542854 0.931455 0.154644 0.174 Uiso 1 1 calc R U . . .
H24B H 0.340689 0.977973 0.104325 0.174 Uiso 1 1 calc R U . . .
C25 C 0.367(4) 1.120(3) 0.1804(12) 0.087(5) Uani 1 1 d . . . . .
H25A H 0.368027 1.109054 0.236443 0.104 Uiso 1 1 calc R U . . .
H25B H 0.222239 1.172981 0.167438 0.104 Uiso 1 1 calc R U . . .
C26 C 0.583(6) 1.225(4) 0.1371(19) 0.128(11) Uani 1 1 d . . . . .
H26A H 0.718141 1.156796 0.131781 0.191 Uiso 1 1 calc R U . . .
H26B H 0.615382 1.307545 0.166206 0.191 Uiso 1 1 calc R U . . .
H26C H 0.549116 1.274593 0.086107 0.191 Uiso 1 1 calc R U . . .
C27 C 1.201(2) -0.1514(15) 0.5697(7) 0.052(4) Uani 1 1 d . . . . .
C28 C 1.292(2) -0.1562(16) 0.4924(7) 0.053(4) Uani 1 1 d . . . . .
H H 1.431289 -0.210121 0.480658 0.064 Uiso 1 1 calc R U . . .
C29 C 1.170(4) -0.079(3) 0.4334(14) 0.063(6) Uani 1 1 d . . . . .
HA H 1.230124 -0.078483 0.381378 0.075 Uiso 1 1 calc R U . . .
C30 C 0.965200 -0.004300 0.451384 0.056(5) Uani 1 1 d D U . . .
C31 C 0.875800 0.001801 0.525210 0.076(6) Uani 1 1 d D U . . .
HB H 0.733418 0.053808 0.535311 0.091 Uiso 1 1 calc R U . . .
C32 C 0.992(4) -0.068(3) 0.5867(11) 0.068(6) Uani 1 1 d . . . . .
HC H 0.933413 -0.060069 0.637984 0.081 Uiso 1 1 calc R U . . .


_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
I01 C27 1.977(14) . ?
Br01 C30 2.038(10) . ?
O1 C2 1.22(2) . ?
O2 C1 1.18(2) . ?
O3 C15 1.24(2) . ?
O4 C16 1.193(19) . ?
N1 C1 1.40(2) . ?
N1 C3 1.456(16) . ?
N1 C2 1.48(2) . ?
N2 C16 1.33(2) . ?
N2 C15 1.36(2) . ?
N2 C19 1.49(2) . ?
C1 C11 1.47(3) . ?
C2 C12 1.52(2) . ?
C3 C4 1.59(2) . ?
C4 C7 1.46(2) . ?
C4 C5 1.596(15) . ?
C5 C6 1.71251(11) . ?
C7 C8 1.45(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.42(4) . ?
C11 C12 1.34(2) . ?
C11 C18 1.47(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.25(2) . ?
C14 C17 1.48(2) . ?
C14 C15 1.56(2) . ?
C16 C17 1.45(2) . ?
C17 C18 1.37(2) . ?
C19 C20 1.441(17) . ?
C20 C23 1.463(16) . ?
C20 C21 1.58498(10) . ?
C21 C22 1.41733(6) . ?
C23 C24 1.45(3) . ?
C24 C25 1.46(3) . ?
C25 C26 1.54(3) . ?
C27 C28 1.391(17) . ?
C27 C32 1.40(2) . ?
C28 C29 1.38(3) . ?
C29 C30 1.35(2) . ?
C30 C31 1.33547(8) . ?
C31 C32 1.38(2) . ?

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 C3 122.8(17) . . ?
C1 N1 C2 114.1(15) . . ?
C3 N1 C2 121.3(15) . . ?
C16 N2 C15 110.2(15) . . ?
C16 N2 C19 126.4(13) . . ?
C15 N2 C19 123.0(15) . . ?
O2 C1 N1 123.6(18) . . ?
O2 C1 C11 134.5(16) . . ?
N1 C1 C11 101.9(17) . . ?
O1 C2 N1 124.7(17) . . ?
O1 C2 C12 133.3(19) . . ?
N1 C2 C12 101.9(15) . . ?
N1 C3 C4 111.0(15) . . ?
C7 C4 C3 108.7(14) . . ?
C7 C4 C5 103.0(15) . . ?
C3 C4 C5 103.8(11) . . ?
C4 C5 C6 105.4(7) . . ?
C4 C7 C8 113.1(18) . . ?
C9 C8 C7 136(3) . . ?
C8 C9 C10 134(3) . . ?
C12 C11 C18 119.5(15) . . ?
C12 C11 C1 114.6(14) . . ?
C18 C11 C1 125.8(16) . . ?
C11 C12 C13 125.2(14) . . ?
C11 C12 C2 107.3(14) . . ?
C13 C12 C2 127.4(16) . . ?
C14 C13 C12 116.4(17) . . ?
C13 C14 C17 125.6(18) . . ?
C13 C14 C15 135.2(16) . . ?
C17 C14 C15 99.2(16) . . ?
O3 C15 N2 129.6(17) . . ?
O3 C15 C14 119.5(18) . . ?
N2 C15 C14 110.8(16) . . ?
O4 C16 N2 124.8(15) . . ?
O4 C16 C17 124.3(17) . . ?
N2 C16 C17 110.9(15) . . ?
C18 C17 C16 133.4(17) . . ?
C18 C17 C14 117.8(16) . . ?
C16 C17 C14 108.7(17) . . ?
C17 C18 C11 115.5(15) . . ?
C20 C19 N2 119.8(13) . . ?
C23 C20 C19 119.1(14) . . ?
C23 C20 C21 120.3(8) . . ?
C19 C20 C21 108.3(8) . . ?
C22 C21 C20 112.589(4) . . ?
C20 C23 C24 138(2) . . ?
C25 C24 C23 129(3) . . ?
C24 C25 C26 110(2) . . ?
C28 C27 C32 120.2(13) . . ?
C28 C27 I01 119.8(9) . . ?
C32 C27 I01 119.9(11) . . ?
C27 C28 C29 118.6(14) . . ?
C30 C29 C28 120.1(17) . . ?
C29 C30 C31 122.0(11) . . ?
C29 C30 Br01 119.5(11) . . ?
C31 C30 Br01 118.4(3) . . ?
C30 C31 C32 120.8(9) . . ?
C31 C32 C27 118.1(14) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 O2 13(3) . . . . ?
C2 N1 C1 O2 177.3(15) . . . . ?
C3 N1 C1 C11 -168.4(16) . . . . ?
C2 N1 C1 C11 -3.8(19) . . . . ?
C1 N1 C2 O1 -173(2) . . . . ?
C3 N1 C2 O1 -8(3) . . . . ?
C1 N1 C2 C12 4(2) . . . . ?
C3 N1 C2 C12 168.4(15) . . . . ?
C1 N1 C3 C4 -124.0(18) . . . . ?
C2 N1 C3 C4 72(2) . . . . ?
N1 C3 C4 C7 64(2) . . . . ?
N1 C3 C4 C5 172.7(14) . . . . ?
C7 C4 C5 C6 -163.9(11) . . . . ?
C3 C4 C5 C6 82.8(12) . . . . ?
C3 C4 C7 C8 -179(2) . . . . ?
C5 C4 C7 C8 71(3) . . . . ?
C4 C7 C8 C9 128(4) . . . . ?
C7 C8 C9 C10 131(4) . . . . ?
O2 C1 C11 C12 -178.6(18) . . . . ?
N1 C1 C11 C12 2.6(19) . . . . ?
O2 C1 C11 C18 -1(3) . . . . ?
N1 C1 C11 C18 -179.6(14) . . . . ?
C18 C11 C12 C13 0(2) . . . . ?
C1 C11 C12 C13 178.0(15) . . . . ?
C18 C11 C12 C2 -178.5(14) . . . . ?
C1 C11 C12 C2 -1(2) . . . . ?
O1 C2 C12 C11 175(2) . . . . ?
N1 C2 C12 C11 -1.6(19) . . . . ?
O1 C2 C12 C13 -4(4) . . . . ?
N1 C2 C12 C13 179.8(16) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C2 C12 C13 C14 178.7(19) . . . . ?
C12 C13 C14 C17 0(3) . . . . ?
C12 C13 C14 C15 179.4(19) . . . . ?
C16 N2 C15 O3 -177.5(19) . . . . ?
C19 N2 C15 O3 -4(3) . . . . ?
C16 N2 C15 C14 -1(2) . . . . ?
C19 N2 C15 C14 172.9(14) . . . . ?
C13 C14 C15 O3 -1(3) . . . . ?
C17 C14 C15 O3 178.2(18) . . . . ?
C13 C14 C15 N2 -179(2) . . . . ?
C17 C14 C15 N2 1(2) . . . . ?
C15 N2 C16 O4 179.0(17) . . . . ?
C19 N2 C16 O4 6(3) . . . . ?
C15 N2 C16 C17 0(2) . . . . ?
C19 N2 C16 C17 -173.4(14) . . . . ?
O4 C16 C17 C18 1(3) . . . . ?
N2 C16 C17 C18 179.7(18) . . . . ?
O4 C16 C17 C14 -178.3(16) . . . . ?
N2 C16 C17 C14 1(2) . . . . ?
C13 C14 C17 C18 0(3) . . . . ?
C15 C14 C17 C18 179.9(15) . . . . ?
C13 C14 C17 C16 178.8(18) . . . . ?
C15 C14 C17 C16 -1.0(18) . . . . ?
C16 C17 C18 C11 -178.0(18) . . . . ?
C14 C17 C18 C11 1(2) . . . . ?
C12 C11 C18 C17 -1(2) . . . . ?
C1 C11 C18 C17 -178.4(15) . . . . ?
C16 N2 C19 C20 -107.7(18) . . . . ?
C15 N2 C19 C20 80(2) . . . . ?
N2 C19 C20 C23 42(2) . . . . ?
N2 C19 C20 C21 -175.1(11) . . . . ?
C23 C20 C21 C22 77.1(17) . . . . ?
C19 C20 C21 C22 -64.8(8) . . . . ?
C19 C20 C23 C24 172(4) . . . . ?
C21 C20 C23 C24 34(5) . . . . ?
C20 C23 C24 C25 95(4) . . . . ?
C23 C24 C25 C26 164(3) . . . . ?
C32 C27 C28 C29 -0.8(17) . . . . ?
I01 C27 C28 C29 -179.5(12) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C28 C29 C30 Br01 179.3(10) . . . . ?
C29 C30 C31 C32 0.4(8) . . . . ?
Br01 C30 C31 C32 -177.2(14) . . . . ?
C30 C31 C32 C27 -3(2) . . . . ?
C28 C27 C32 C31 3(3) . . . . ?
I01 C27 C32 C31 -178.4(12) . . . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.089



