# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_cd17236
_database_code_depnum_ccdc_archive 'CCDC 1565164'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 I N3 O5'
_chemical_formula_weight         639.47

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.1518(14)
_cell_length_b                   12.3848(15)
_cell_length_c                   19.412(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2921.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6244
_cell_measurement_theta_min      4.696
_cell_measurement_theta_max      45.672

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16812
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5433
_reflns_number_gt                4858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1953 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.019(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5433
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.56050(3) -0.20790(3) 0.72223(2) 0.06761(14) Uani 1 1 d . . . . .
N1 N 0.4468(3) 0.1964(3) 0.54602(16) 0.0419(7) Uani 1 1 d . . . . .
N2 N 0.2089(3) 0.0444(3) 0.56396(17) 0.0411(8) Uani 1 1 d D . . . .
N3 N 0.4418(3) -0.0089(3) 0.44619(15) 0.0406(7) Uani 1 1 d . . . . .
O1 O 0.2922(3) 0.2303(3) 0.48142(16) 0.0545(8) Uani 1 1 d . . . . .
O2 O 0.1492(3) 0.0025(3) 0.42496(17) 0.0636(9) Uani 1 1 d . . . . .
O3 O 0.2904(3) 0.0483(3) 0.35945(15) 0.0638(10) Uani 1 1 d . . . . .
O4 O 0.2388(3) 0.1572(3) 0.65263(17) 0.0635(10) Uani 1 1 d . . . . .
O5 O 0.0675(2) 0.1010(3) 0.62373(13) 0.0525(8) Uani 1 1 d . . . . .
C1 C 0.4846(3) 0.1119(3) 0.5872(2) 0.0387(9) Uani 1 1 d . . . . .
C2 C 0.5808(4) 0.1071(4) 0.6253(2) 0.0488(11) Uani 1 1 d . . . . .
H2 H 0.6310 0.1637 0.6250 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5994(4) 0.0145(4) 0.6641(2) 0.0494(11) Uani 1 1 d . . . . .
H3 H 0.6623 0.0096 0.6912 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5259(3) -0.0700(4) 0.6630(2) 0.0443(10) Uani 1 1 d . . . . .
C5 C 0.4300(4) -0.0650(4) 0.6234(2) 0.0434(9) Uani 1 1 d . . . . .
H5 H 0.3808 -0.1225 0.6225 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4107(3) 0.0266(3) 0.58634(19) 0.0366(9) Uani 1 1 d . . . . .
C7 C 0.3198(3) 0.0544(3) 0.53677(19) 0.0377(9) Uani 1 1 d . . . . .
C8 C 0.3479(3) 0.1718(3) 0.5172(2) 0.0404(10) Uani 1 1 d . . . . .
C9 C 0.5022(4) 0.2991(4) 0.5380(3) 0.0587(12) Uani 1 1 d . . . . .
H9A H 0.4659 0.3406 0.5029 0.088 Uiso 1 1 calc R U . . .
H9B H 0.5774 0.2870 0.5249 0.088 Uiso 1 1 calc R U . . .
H9C H 0.5000 0.3379 0.5808 0.088 Uiso 1 1 calc R U . . .
C10 C 0.3287(3) -0.0184(4) 0.4714(2) 0.0390(9) Uani 1 1 d . . . . .
H10 H 0.3154 -0.0936 0.4848 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2456(4) 0.0131(4) 0.4167(2) 0.0450(10) Uani 1 1 d . . . . .
C12 C 0.2152(5) 0.0785(7) 0.3053(3) 0.094(2) Uani 1 1 d . . . . .
H12A H 0.1695 0.0179 0.2938 0.142 Uiso 1 1 calc R U . . .
H12B H 0.2562 0.1005 0.2654 0.142 Uiso 1 1 calc R U . . .
H12C H 0.1699 0.1373 0.3207 0.142 Uiso 1 1 calc R U . . .
C13 C 0.1769(3) 0.1060(4) 0.6175(2) 0.0421(10) Uani 1 1 d . . . . .
C14 C 0.0106(4) 0.1410(4) 0.6856(2) 0.0468(11) Uani 1 1 d . . . . .
C15 C -0.1083(5) 0.1165(7) 0.6706(3) 0.090(2) Uani 1 1 d . . . . .
H15A H -0.1335 0.1617 0.6336 0.135 Uiso 1 1 calc R U . . .
H15B H -0.1517 0.1301 0.7110 0.135 Uiso 1 1 calc R U . . .
H15C H -0.1156 0.0420 0.6575 0.135 Uiso 1 1 calc R U . . .
C16 C 0.0541(7) 0.0795(7) 0.7459(3) 0.100(2) Uani 1 1 d . . . . .
H16A H 0.0415 0.0037 0.7390 0.150 Uiso 1 1 calc R U . . .
H16B H 0.0171 0.1026 0.7870 0.150 Uiso 1 1 calc R U . . .
H16C H 0.1316 0.0925 0.7504 0.150 Uiso 1 1 calc R U . . .
C17 C 0.0246(6) 0.2605(6) 0.6925(5) 0.111(3) Uani 1 1 d . . . . .
H17A H 0.0991 0.2764 0.7055 0.166 Uiso 1 1 calc R U . . .
H17B H -0.0247 0.2872 0.7272 0.166 Uiso 1 1 calc R U . . .
H17C H 0.0084 0.2945 0.6492 0.166 Uiso 1 1 calc R U . . .
C18 C 0.4971(3) -0.0933(4) 0.43408(18) 0.0385(9) Uani 1 1 d . . . . .
C19 C 0.6112(3) -0.0772(4) 0.4077(2) 0.0434(10) Uani 1 1 d . . . . .
C20 C 0.6576(4) 0.0246(5) 0.4079(3) 0.0570(13) Uani 1 1 d . . . . .
H20 H 0.6196 0.0814 0.4283 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7592(4) 0.0439(6) 0.3786(3) 0.0691(15) Uani 1 1 d . . . . .
H21 H 0.7894 0.1129 0.3795 0.083 Uiso 1 1 calc R U . . .
C22 C 0.8152(4) -0.0399(6) 0.3482(3) 0.0718(17) Uani 1 1 d . . . . .
H22 H 0.8829 -0.0272 0.3274 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7720(4) -0.1421(6) 0.3482(2) 0.0679(16) Uani 1 1 d . . . . .
H23 H 0.8112 -0.1988 0.3286 0.082 Uiso 1 1 calc R U . . .
C24 C 0.6694(4) -0.1608(5) 0.3777(2) 0.0537(12) Uani 1 1 d . . . . .
H24 H 0.6397 -0.2300 0.3772 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4547(3) -0.2052(4) 0.44259(19) 0.0427(9) Uani 1 1 d . . . . .
C26 C 0.4983(4) -0.2732(4) 0.4926(2) 0.0581(13) Uani 1 1 d . . . . .
H26 H 0.5587 -0.2508 0.5183 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4524(5) -0.3743(5) 0.5044(3) 0.0754(17) Uani 1 1 d . . . . .
H27 H 0.4821 -0.4196 0.5378 0.090 Uiso 1 1 calc R U . . .
C28 C 0.3626(6) -0.4072(5) 0.4662(3) 0.0756(17) Uani 1 1 d . . . . .
H28 H 0.3306 -0.4740 0.4749 0.091 Uiso 1 1 calc R U . . .
C29 C 0.3211(5) -0.3431(5) 0.4165(3) 0.0704(15) Uani 1 1 d . . . . .
H29 H 0.2620 -0.3669 0.3901 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3661(4) -0.2415(4) 0.4044(3) 0.0566(12) Uani 1 1 d . . . . .
H30 H 0.3363 -0.1975 0.3703 0.068 Uiso 1 1 calc R U . . .
H2A H 0.163(3) 0.015(3) 0.5423(18) 0.032(11) Uiso 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
I1 C4 2.102(4) . ?
N1 C8 1.361(5) . ?
N1 C1 1.395(5) . ?
N1 C9 1.447(6) . ?
N2 C13 1.346(5) . ?
N2 C7 1.453(5) . ?
N2 H2A 0.79(2) . ?
N3 C18 1.265(5) . ?
N3 C10 1.464(5) . ?
O1 C8 1.211(5) . ?
O2 C11 1.189(5) . ?
O3 C11 1.313(6) . ?
O3 C12 1.442(6) . ?
O4 C13 1.197(5) . ?
O5 C13 1.336(5) . ?
O5 C14 1.472(5) . ?
C1 C2 1.383(6) . ?
C1 C6 1.387(6) . ?
C2 C3 1.391(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(6) . ?
C5 C6 1.364(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.505(5) . ?
C7 C8 1.541(6) . ?
C7 C10 1.560(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.516(6) . ?
C10 H10 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C16 1.492(7) . ?
C14 C17 1.495(8) . ?
C14 C15 1.506(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C25 1.488(6) . ?
C18 C19 1.492(6) . ?
C19 C20 1.381(8) . ?
C19 C24 1.382(7) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.383(6) . ?
C25 C26 1.389(6) . ?
C26 C27 1.391(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.348(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
C8 N1 C1 111.0(3) . . ?
C8 N1 C9 124.3(4) . . ?
C1 N1 C9 124.6(4) . . ?
C13 N2 C7 120.0(4) . . ?
C13 N2 H2A 118(3) . . ?
C7 N2 H2A 120(3) . . ?
C18 N3 C10 119.6(4) . . ?
C11 O3 C12 116.1(4) . . ?
C13 O5 C14 121.7(3) . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 N1 128.1(4) . . ?
C6 C1 N1 110.5(3) . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 I1 118.6(3) . . ?
C5 C4 I1 120.2(3) . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 C7 130.8(4) . . ?
C1 C6 C7 108.0(4) . . ?
N2 C7 C6 115.4(3) . . ?
N2 C7 C8 112.0(3) . . ?
C6 C7 C8 102.2(3) . . ?
N2 C7 C10 108.1(3) . . ?
C6 C7 C10 109.7(3) . . ?
C8 C7 C10 109.3(3) . . ?
O1 C8 N1 126.5(4) . . ?
O1 C8 C7 125.7(4) . . ?
N1 C8 C7 107.8(3) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 111.8(3) . . ?
N3 C10 C7 106.9(3) . . ?
C11 C10 C7 112.0(3) . . ?
N3 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C7 C10 H10 108.7 . . ?
O2 C11 O3 124.0(4) . . ?
O2 C11 C10 122.2(4) . . ?
O3 C11 C10 113.7(4) . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 O5 126.7(4) . . ?
O4 C13 N2 124.0(4) . . ?
O5 C13 N2 109.3(4) . . ?
O5 C14 C16 107.6(4) . . ?
O5 C14 C17 110.6(5) . . ?
C16 C14 C17 113.3(6) . . ?
O5 C14 C15 103.0(4) . . ?
C16 C14 C15 112.9(6) . . ?
C17 C14 C15 109.0(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C25 124.4(4) . . ?
N3 C18 C19 116.6(4) . . ?
C25 C18 C19 119.0(4) . . ?
C20 C19 C24 118.4(4) . . ?
C20 C19 C18 120.0(4) . . ?
C24 C19 C18 121.4(5) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.4(5) . . ?
C30 C25 C18 120.8(4) . . ?
C26 C25 C18 120.6(4) . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.6(5) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?

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
C8 N1 C1 C2 -179.3(4) . . . . ?
C9 N1 C1 C2 -2.6(7) . . . . ?
C8 N1 C1 C6 0.6(4) . . . . ?
C9 N1 C1 C6 177.3(4) . . . . ?
C6 C1 C2 C3 -1.6(6) . . . . ?
N1 C1 C2 C3 178.4(4) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 I1 179.4(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
I1 C4 C5 C6 179.4(3) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C7 176.4(4) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
N1 C1 C6 C5 -179.5(4) . . . . ?
C2 C1 C6 C7 -176.2(4) . . . . ?
N1 C1 C6 C7 3.8(4) . . . . ?
C13 N2 C7 C6 62.0(5) . . . . ?
C13 N2 C7 C8 -54.3(5) . . . . ?
C13 N2 C7 C10 -174.7(4) . . . . ?
C5 C6 C7 N2 55.8(6) . . . . ?
C1 C6 C7 N2 -127.9(4) . . . . ?
C5 C6 C7 C8 177.6(4) . . . . ?
C1 C6 C7 C8 -6.1(4) . . . . ?
C5 C6 C7 C10 -66.5(5) . . . . ?
C1 C6 C7 C10 109.7(4) . . . . ?
C1 N1 C8 O1 176.7(4) . . . . ?
C9 N1 C8 O1 -0.1(7) . . . . ?
C1 N1 C8 C7 -4.7(4) . . . . ?
C9 N1 C8 C7 178.6(4) . . . . ?
N2 C7 C8 O1 -50.7(5) . . . . ?
C6 C7 C8 O1 -174.8(4) . . . . ?
C10 C7 C8 O1 69.0(5) . . . . ?
N2 C7 C8 N1 130.6(3) . . . . ?
C6 C7 C8 N1 6.5(4) . . . . ?
C10 C7 C8 N1 -109.6(4) . . . . ?
C18 N3 C10 C11 -108.3(4) . . . . ?
C18 N3 C10 C7 128.9(4) . . . . ?
N2 C7 C10 N3 -178.6(3) . . . . ?
C6 C7 C10 N3 -52.0(4) . . . . ?
C8 C7 C10 N3 59.3(4) . . . . ?
N2 C7 C10 C11 58.7(4) . . . . ?
C6 C7 C10 C11 -174.7(4) . . . . ?
C8 C7 C10 C11 -63.4(4) . . . . ?
C12 O3 C11 O2 2.2(8) . . . . ?
C12 O3 C11 C10 179.5(5) . . . . ?
N3 C10 C11 O2 173.7(4) . . . . ?
C7 C10 C11 O2 -66.5(6) . . . . ?
N3 C10 C11 O3 -3.7(5) . . . . ?
C7 C10 C11 O3 116.2(4) . . . . ?
C14 O5 C13 O4 -13.6(7) . . . . ?
C14 O5 C13 N2 167.0(4) . . . . ?
C7 N2 C13 O4 -13.0(7) . . . . ?
C7 N2 C13 O5 166.5(4) . . . . ?
C13 O5 C14 C16 -59.2(6) . . . . ?
C13 O5 C14 C17 65.0(6) . . . . ?
C13 O5 C14 C15 -178.6(5) . . . . ?
C10 N3 C18 C25 1.0(6) . . . . ?
C10 N3 C18 C19 179.2(3) . . . . ?
N3 C18 C19 C20 10.3(5) . . . . ?
C25 C18 C19 C20 -171.4(4) . . . . ?
N3 C18 C19 C24 -164.6(4) . . . . ?
C25 C18 C19 C24 13.7(5) . . . . ?
C24 C19 C20 C21 0.5(7) . . . . ?
C18 C19 C20 C21 -174.5(4) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C21 C22 C23 C24 1.7(8) . . . . ?
C20 C19 C24 C23 -0.3(7) . . . . ?
C18 C19 C24 C23 174.6(4) . . . . ?
C22 C23 C24 C19 -0.8(7) . . . . ?
N3 C18 C25 C30 61.7(6) . . . . ?
C19 C18 C25 C30 -116.5(4) . . . . ?
N3 C18 C25 C26 -113.7(5) . . . . ?
C19 C18 C25 C26 68.1(5) . . . . ?
C30 C25 C26 C27 -1.0(6) . . . . ?
C18 C25 C26 C27 174.5(4) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C26 C27 C28 C29 1.7(8) . . . . ?
C27 C28 C29 C30 -2.0(9) . . . . ?
C26 C25 C30 C29 0.8(7) . . . . ?
C18 C25 C30 C29 -174.7(4) . . . . ?
C28 C29 C30 C25 0.7(8) . . . . ?

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
N2 H2A O2 0.79(2) 2.29(3) 2.842(5) 128(4) .
C17 H17A O4 0.96 2.47 3.002(8) 114.6 .
C16 H16C O4 0.96 2.44 3.040(8) 120.5 .
N2 H2A O2 0.79(2) 2.29(3) 2.842(5) 128(4) .
C17 H17A O4 0.96 2.47 3.002(8) 114.6 .
C16 H16C O4 0.96 2.44 3.040(8) 120.5 .
N2 H2A O2 0.79(2) 2.29(3) 2.842(5) 128(4) .
N2 H2A O2 0.79(2) 2.29(3) 2.842(5) 128(4) .
N2 H2A O2 0.79(2) 2.29(3) 2.842(5) 128(4) .
N2 H2A O2 0.79(2) 2.29(3) 2.842(5) 128(4) .
C16 H16C O4 0.96 2.44 3.040(8) 120.5 .
C17 H17A O4 0.96 2.47 3.002(8) 114.6 .
N2 H2A O2 0.79(2) 2.29(3) 2.842(5) 128(4) .

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4



