# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

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

data_1464
_database_code_depnum_ccdc_archive 'CCDC 1589065'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H22 I N O2, C H2 Cl2'
_chemical_formula_sum            'C30 H24 Cl2 I N O2'
_chemical_formula_weight         628.30

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'
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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   18.2568(5)
_cell_length_b                   18.2568(5)
_cell_length_c                   33.7580(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11252.0(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      21.71

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             5024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.355
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   'SADABS (Bruker,2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54640
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.268
_diffrn_reflns_theta_max         24.648
_diffrn_reflns_theta_full        24.648
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4740
_reflns_number_gt                3379
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0626P)²+53.5948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4740
_refine_ls_number_parameters     302
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.041

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
C1 C 0.9301(3) 0.4331(3) 0.01278(15) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.9895(3) 0.3868(3) 0.00645(18) 0.0487(14) Uani 1 1 d . . . . .
H2 H 1.0164 0.3681 0.0276 0.058 Uiso 1 1 calc R U . . .
C3 C 1.0073(4) 0.3695(4) -0.03222(19) 0.0604(17) Uani 1 1 d . . . . .
H3 H 1.0466 0.3382 -0.0369 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9686(4) 0.3973(4) -0.06426(19) 0.0630(18) Uani 1 1 d . . . . .
H4 H 0.9822 0.3845 -0.0899 0.076 Uiso 1 1 calc R U . . .
C5 C 0.9102(3) 0.4434(3) -0.05826(17) 0.0543(15) Uani 1 1 d . . . . .
H5 H 0.8842 0.4628 -0.0795 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8915(3) 0.4602(3) -0.01958(15) 0.0399(12) Uani 1 1 d . . . . .
C7 C 0.8312(3) 0.5047(3) -0.00510(15) 0.0402(13) Uani 1 1 d . . . . .
C8 C 0.8921(3) 0.4592(3) 0.04876(15) 0.0386(12) Uani 1 1 d . . . . .
C9 C 0.7241(3) 0.5751(3) -0.00138(19) 0.0542(15) Uani 1 1 d . . . . .
H9A H 0.7162 0.5481 0.0230 0.065 Uiso 1 1 calc R U . . .
H9B H 0.6789 0.5733 -0.0165 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7405(2) 0.6541(2) 0.00880(14) 0.0552(15) Uani 1 1 d G . . . .
C11 C 0.8014(2) 0.6914(3) -0.00548(14) 0.0698(19) Uani 1 1 d G . . . .
H11 H 0.8352 0.6674 -0.0214 0.084 Uiso 1 1 calc R U . . .
C12 C 0.8116(3) 0.7648(3) 0.00408(19) 0.093(3) Uani 1 1 d G . . . .
H12 H 0.8524 0.7898 -0.0055 0.112 Uiso 1 1 calc R U . . .
C13 C 0.7610(4) 0.8007(2) 0.0279(2) 0.117(4) Uani 1 1 d G . . . .
H13 H 0.7679 0.8498 0.0343 0.141 Uiso 1 1 calc R U . . .
C14 C 0.7002(4) 0.7634(3) 0.0422(2) 0.138(4) Uani 1 1 d G . . . .
H14 H 0.6663 0.7874 0.0581 0.165 Uiso 1 1 calc R U . . .
C15 C 0.6899(3) 0.6900(3) 0.03264(18) 0.104(3) Uani 1 1 d G . . . .
H15 H 0.6492 0.6650 0.0422 0.124 Uiso 1 1 calc R U . . .
C16 C 0.8982(3) 0.4483(3) 0.08751(15) 0.0378(12) Uani 1 1 d . . . . .
C17 C 0.8447(3) 0.4789(3) 0.11881(15) 0.0425(13) Uani 1 1 d . . . . .
C18 C 0.8684(3) 0.5583(3) 0.12735(16) 0.0453(13) Uani 1 1 d . . . . .
C19 C 0.8445(3) 0.6166(3) 0.10391(18) 0.0517(15) Uani 1 1 d . . . . .
H19 H 0.8133 0.6079 0.0826 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8671(4) 0.6870(4) 0.1123(2) 0.0626(18) Uani 1 1 d . . . . .
H20 H 0.8509 0.7256 0.0965 0.075 Uiso 1 1 calc R U . . .
C21 C 0.9129(4) 0.7010(4) 0.1435(2) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.9275 0.7488 0.1490 0.084 Uiso 1 1 calc R U . . .
C22 C 0.9372(4) 0.6439(4) 0.1667(2) 0.0656(18) Uani 1 1 d . . . . .
H22 H 0.9680 0.6531 0.1881 0.079 Uiso 1 1 calc R U . . .
C23 C 0.9158(3) 0.5731(3) 0.15831(18) 0.0547(15) Uani 1 1 d . . . . .
H23 H 0.9334 0.5347 0.1737 0.066 Uiso 1 1 calc R U . . .
C24 C 0.76417(16) 0.4696(2) 0.10721(12) 0.0492(14) Uani 1 1 d G . . . .
C25 C 0.7424(2) 0.4087(2) 0.08545(13) 0.0594(17) Uani 1 1 d G . . . .
H25 H 0.7772 0.3754 0.0764 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6687(3) 0.3976(2) 0.07715(14) 0.080(2) Uani 1 1 d G . . . .
H26 H 0.6541 0.3569 0.0626 0.097 Uiso 1 1 calc R U . . .
C27 C 0.61668(17) 0.4474(3) 0.09061(17) 0.096(3) Uani 1 1 d G . . . .
H27 H 0.5673 0.4400 0.0851 0.115 Uiso 1 1 calc R U . . .
C28 C 0.6384(2) 0.5082(3) 0.11237(16) 0.094(3) Uani 1 1 d G . . . .
H28 H 0.6037 0.5415 0.1214 0.113 Uiso 1 1 calc R U . . .
C29 C 0.7122(2) 0.5193(2) 0.12067(13) 0.072(2) Uani 1 1 d G . . . .
H29 H 0.7268 0.5601 0.1352 0.086 Uiso 1 1 calc R U . . .
I1 I 0.98861(2) 0.39097(2) 0.10929(2) 0.05551(18) Uani 1 1 d . . . . .
N1 N 0.7816(3) 0.5385(3) -0.02410(13) 0.0489(12) Uani 1 1 d . . . . .
O1 O 0.83338(19) 0.50301(19) 0.03566(10) 0.0417(9) Uani 1 1 d . . . . .
O2 O 0.8552(2) 0.4345(2) 0.15316(11) 0.0491(10) Uani 1 1 d . . . . .
H2A H 0.8285 0.4491 0.1710 0.074 Uiso 1 1 calc R U . . .
Cl2 Cl 0.4926(11) 0.1207(17) 0.9915(7) 1.00(4) Uani 1 1 d D . . . .
C30 C 0.430(2) 0.068(2) 0.9683(9) 0.78(8) Uani 1 1 d D . . . .
H30A H 0.4395 0.0161 0.9708 0.933 Uiso 1 1 calc R U . . .
H30B H 0.3801 0.0799 0.9752 0.933 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4570(10) 0.1033(17) 0.9246(8) 1.13(3) Uani 1 1 d D . . . .


_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
C1 C6 1.391(7) . ?
C1 C2 1.393(8) . ?
C1 C8 1.477(7) . ?
C2 C3 1.382(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.453(8) . ?
C7 N1 1.270(7) . ?
C7 O1 1.377(6) . ?
C8 C16 1.328(7) . ?
C8 O1 1.409(6) . ?
C9 N1 1.462(8) . ?
C9 C10 1.513(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.543(7) . ?
C16 I1 2.088(5) . ?
C17 O2 1.428(6) . ?
C17 C24 1.531(6) . ?
C17 C18 1.540(8) . ?
C18 C23 1.383(8) . ?
C18 C19 1.396(8) . ?
C19 C20 1.380(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
O2 H2A 0.8200 . ?
Cl2 C30 1.681(2) . ?
C30 Cl1 1.680(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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
C6 C1 C2 119.3(5) . . ?
C6 C1 C8 107.1(5) . . ?
C2 C1 C8 133.4(5) . . ?
C3 C2 C1 117.8(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 122.2(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 117.8(6) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C1 122.5(5) . . ?
C5 C6 C7 128.9(5) . . ?
C1 C6 C7 108.5(4) . . ?
N1 C7 O1 122.4(5) . . ?
N1 C7 C6 129.9(5) . . ?
O1 C7 C6 107.6(4) . . ?
C16 C8 O1 117.3(5) . . ?
C16 C8 C1 136.3(5) . . ?
O1 C8 C1 106.4(4) . . ?
N1 C9 C10 114.3(5) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 123.2(4) . . ?
C15 C10 C9 116.7(4) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C8 C16 C17 124.6(5) . . ?
C8 C16 I1 119.2(4) . . ?
C17 C16 I1 116.1(3) . . ?
O2 C17 C24 105.9(4) . . ?
O2 C17 C18 110.2(4) . . ?
C24 C17 C18 115.0(4) . . ?
O2 C17 C16 105.4(4) . . ?
C24 C17 C16 113.1(4) . . ?
C18 C17 C16 107.0(4) . . ?
C23 C18 C19 118.4(5) . . ?
C23 C18 C17 120.0(5) . . ?
C19 C18 C17 121.6(5) . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.5(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C17 119.9(3) . . ?
C29 C24 C17 120.0(3) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C7 N1 C9 118.0(5) . . ?
C7 O1 C8 110.4(4) . . ?
C17 O2 H2A 109.5 . . ?
Cl1 C30 Cl2 89.8(15) . . ?
Cl1 C30 H30A 113.7 . . ?
Cl2 C30 H30A 113.7 . . ?
Cl1 C30 H30B 113.7 . . ?
Cl2 C30 H30B 113.7 . . ?
H30A C30 H30B 110.9 . . ?

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
C6 C1 C2 C3 -0.3(8) . . . . ?
C8 C1 C2 C3 175.0(6) . . . . ?
C1 C2 C3 C4 0.7(10) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C1 1.1(9) . . . . ?
C4 C5 C6 C7 -177.3(6) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
C8 C1 C6 C5 -177.0(5) . . . . ?
C2 C1 C6 C7 178.1(5) . . . . ?
C8 C1 C6 C7 1.7(6) . . . . ?
C5 C6 C7 N1 0.0(10) . . . . ?
C1 C6 C7 N1 -178.6(5) . . . . ?
C5 C6 C7 O1 177.7(5) . . . . ?
C1 C6 C7 O1 -0.9(6) . . . . ?
C6 C1 C8 C16 174.1(6) . . . . ?
C2 C1 C8 C16 -1.6(11) . . . . ?
C6 C1 C8 O1 -1.9(5) . . . . ?
C2 C1 C8 O1 -177.5(6) . . . . ?
N1 C9 C10 C11 6.3(7) . . . . ?
N1 C9 C10 C15 -175.8(4) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 177.8(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -178.0(5) . . . . ?
O1 C8 C16 C17 1.3(8) . . . . ?
C1 C8 C16 C17 -174.3(5) . . . . ?
O1 C8 C16 I1 -175.1(3) . . . . ?
C1 C8 C16 I1 9.3(9) . . . . ?
C8 C16 C17 O2 159.9(5) . . . . ?
I1 C16 C17 O2 -23.6(5) . . . . ?
C8 C16 C17 C24 44.7(7) . . . . ?
I1 C16 C17 C24 -138.8(3) . . . . ?
C8 C16 C17 C18 -82.8(6) . . . . ?
I1 C16 C17 C18 93.7(4) . . . . ?
O2 C17 C18 C23 20.8(7) . . . . ?
C24 C17 C18 C23 140.3(5) . . . . ?
C16 C17 C18 C23 -93.3(6) . . . . ?
O2 C17 C18 C19 -160.6(5) . . . . ?
C24 C17 C18 C19 -41.1(7) . . . . ?
C16 C17 C18 C19 85.3(6) . . . . ?
C23 C18 C19 C20 -1.1(9) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?
C18 C19 C20 C21 0.0(10) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C23 0.5(10) . . . . ?
C21 C22 C23 C18 -1.7(10) . . . . ?
C19 C18 C23 C22 2.0(9) . . . . ?
C17 C18 C23 C22 -179.4(5) . . . . ?
O2 C17 C24 C25 -81.5(4) . . . . ?
C18 C17 C24 C25 156.6(4) . . . . ?
C16 C17 C24 C25 33.4(5) . . . . ?
O2 C17 C24 C29 94.2(4) . . . . ?
C18 C17 C24 C29 -27.7(5) . . . . ?
C16 C17 C24 C29 -150.9(4) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C17 C24 C25 C26 175.7(4) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C17 C24 C29 C28 -175.7(4) . . . . ?
O1 C7 N1 C9 -1.8(8) . . . . ?
C6 C7 N1 C9 175.6(5) . . . . ?
C10 C9 N1 C7 91.1(6) . . . . ?
N1 C7 O1 C8 177.5(5) . . . . ?
C6 C7 O1 C8 -0.3(5) . . . . ?
C16 C8 O1 C7 -175.5(5) . . . . ?
C1 C8 O1 C7 1.4(5) . . . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.099

