# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_nth
_database_code_depnum_ccdc_archive 'CCDC 1430647'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-12-23 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         ?
_chemical_formula_sum            'C41 H33 N3 O6'
_chemical_formula_weight         663.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.1829(5)
_cell_length_b                   11.5006(5)
_cell_length_c                   26.2259(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.219(3)
_cell_angle_gamma                90
_cell_volume                     3370.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2636
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   0.979
_exptl_transmission_factor_max   0.981
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28962
_diffrn_reflns_av_unetI/netI     0.1638
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_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             6623
_reflns_number_gt                2535
_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)+(0.2000P)²] 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         6623
_refine_ls_number_parameters     469
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.2677
_refine_ls_R_factor_gt           0.1400
_refine_ls_wR_factor_ref         0.4384
_refine_ls_wR_factor_gt          0.3853
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.000
_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
O1 O 0.0827(9) 0.9641(9) -0.0047(3) 0.064(3) Uani 0.5 1 d . . P A 1
O1' O 0.4259(10) 1.0125(10) 0.0114(4) 0.082(3) Uani 0.5 1 d . . P B 2
O2 O 0.2567(6) 0.9747(4) 0.01815(18) 0.0638(15) Uani 1 1 d . . . . .
O3 O -0.0024(6) 0.7346(6) 0.0717(2) 0.101(2) Uani 1 1 d . . . . .
O4 O 0.1505(5) 0.6142(5) 0.0579(2) 0.0801(16) Uani 1 1 d . . . . .
O5 O 0.5095(7) 1.1305(8) 0.1412(3) 0.153(3) Uani 1 1 d D . . . .
O6 O 0.3414(6) 1.2225(6) 0.1582(2) 0.124(3) Uani 1 1 d D . . . .
N1 N 0.2585(9) 1.1076(6) -0.1607(2) 0.083(2) Uani 1 1 d . . . . .
N2 N 0.0458(12) 0.5072(14) 0.2335(5) 0.188(7) Uani 1 1 d . . . . .
N3 N 0.4558(10) 1.0380(8) 0.3231(3) 0.106(3) Uani 1 1 d . . . . .
C1 C 0.1597(10) 1.0726(9) -0.1395(6) 0.118(4) Uani 1 1 d . . . . .
H1A H 0.0877 1.0740 -0.1599 0.141 Uiso 1 1 calc R U . . .
C2 C 0.1534(15) 1.0356(11) -0.0917(7) 0.142(6) Uani 1 1 d . U . . .
H2A H 0.0780 1.0101 -0.0805 0.171 Uiso 1 1 calc R U . . .
C3 C 0.233(2) 1.0328(11) -0.0635(5) 0.135(6) Uani 1 1 d . U . . .
C4 C 0.3475(15) 1.0642(10) -0.0778(6) 0.132(5) Uani 1 1 d . U . . .
H4A H 0.4161 1.0585 -0.0554 0.158 Uiso 1 1 calc R U . C 2
C5 C 0.3522(10) 1.1060(9) -0.1292(6) 0.111(4) Uani 1 1 d . . . . .
H5A H 0.4264 1.1336 -0.1409 0.133 Uiso 1 1 calc R U . . .
C6 C 0.1831(13) 0.9904(11) -0.0126(5) 0.044(3) Uani 0.5 1 d . . P A 1
C6' C 0.3244(14) 1.0075(13) -0.0082(5) 0.051(4) Uani 0.5 1 d . . P B 2
C7 C 0.2561(6) 0.9342(6) 0.0689(2) 0.0479(17) Uani 1 1 d . . . . .
C8 C 0.3065(6) 0.8244(6) 0.0798(2) 0.0503(17) Uani 1 1 d . . . . .
C9 C 0.3101(7) 0.7919(7) 0.1301(3) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.3475 0.7204 0.1394 0.083 Uiso 1 1 calc R U . . .
C10 C 0.2608(8) 0.8597(7) 0.1684(3) 0.070(2) Uani 1 1 d . . . . .
C11 C 0.2113(7) 0.9638(7) 0.1555(3) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.1768 1.0095 0.1813 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2090(6) 1.0067(6) 0.1050(2) 0.0482(17) Uani 1 1 d . . . . .
C13 C 0.2607(8) 0.8164(8) 0.2237(3) 0.094(3) Uani 1 1 d . . . . .
H13A H 0.2999 0.7403 0.2260 0.113 Uiso 1 1 calc R U . . .
H13B H 0.3041 0.8718 0.2459 0.113 Uiso 1 1 calc R U . . .
H13C H 0.1780 0.8094 0.2344 0.113 Uiso 1 1 calc R U . . .
C14 C 0.1293(11) 0.4690(12) 0.1982(6) 0.140(5) Uani 1 1 d . . . . .
H14A H 0.1831 0.4078 0.2072 0.168 Uiso 1 1 calc R U . . .
C15 C 0.1327(9) 0.5159(9) 0.1549(5) 0.107(4) Uani 1 1 d . . . . .
H15A H 0.1895 0.4865 0.1322 0.128 Uiso 1 1 calc R U . . .
C16 C 0.0648(8) 0.6017(8) 0.1387(3) 0.075(2) Uani 1 1 d . . . . .
C17 C -0.0190(10) 0.6458(12) 0.1696(4) 0.144(5) Uani 1 1 d . . . . .
H17A H -0.0716 0.7060 0.1581 0.173 Uiso 1 1 calc R U . . .
C18 C -0.0254(12) 0.5990(18) 0.2197(5) 0.204(9) Uani 1 1 d . . . . .
H18A H -0.0787 0.6313 0.2432 0.245 Uiso 1 1 calc R U . . .
C19 C 0.0662(8) 0.6615(8) 0.0860(4) 0.080(2) Uani 1 1 d . . . . .
C20 C 0.1569(7) 0.6595(6) 0.0085(3) 0.061(2) Uani 1 1 d . . . . .
C21 C 0.2647(6) 0.7140(6) -0.0022(3) 0.0579(18) Uani 1 1 d . . . . .
C22 C 0.2800(7) 0.7429(6) -0.0535(3) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.3510 0.7825 -0.0620 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1970(8) 0.7166(7) -0.0924(3) 0.070(2) Uani 1 1 d . . . . .
C24 C 0.0913(8) 0.6624(7) -0.0777(3) 0.079(2) Uani 1 1 d . . . . .
H24A H 0.0316 0.6449 -0.1032 0.095 Uiso 1 1 calc R U . . .
C25 C 0.0704(7) 0.6335(6) -0.0282(3) 0.067(2) Uani 1 1 d . . . . .
H25A H -0.0019 0.5964 -0.0195 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2186(9) 0.7427(10) -0.1454(3) 0.110(3) Uani 1 1 d . . . . .
H26A H 0.1497 0.7176 -0.1668 0.132 Uiso 1 1 calc R U . . .
H26B H 0.2302 0.8266 -0.1493 0.132 Uiso 1 1 calc R U . . .
H26C H 0.2904 0.7015 -0.1557 0.132 Uiso 1 1 calc R U . . .
C27 C 0.3550(6) 0.7484(7) 0.0391(3) 0.067(2) Uani 1 1 d . . . . .
H27A H 0.3881 0.6770 0.0553 0.081 Uiso 1 1 calc R U . . .
H27B H 0.4218 0.7897 0.0233 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3718(10) 1.1112(10) 0.3081(4) 0.111(3) Uani 1 1 d . . . . .
H28A H 0.3165 1.1345 0.3327 0.133 Uiso 1 1 calc R U . . .
C29 C 0.3571(9) 1.1557(8) 0.2618(4) 0.093(3) Uani 1 1 d . . . . .
H29A H 0.2947 1.2097 0.2541 0.112 Uiso 1 1 calc R U . . .
C30 C 0.4335(9) 1.1222(7) 0.2254(3) 0.074(2) Uani 1 1 d D . . . .
C31 C 0.5237(10) 1.0446(10) 0.2410(5) 0.105(3) Uani 1 1 d . . . . .
H31A H 0.5801 1.0178 0.2175 0.126 Uiso 1 1 calc R U . . .
C32 C 0.5294(11) 1.0077(9) 0.2911(6) 0.120(4) Uani 1 1 d . . . . .
H32A H 0.5924 0.9568 0.3017 0.144 Uiso 1 1 calc R U . . .
C33 C 0.4210(8) 1.1656(8) 0.1722(3) 0.127(4) Uani 1 1 d D U . . .
C34 C 0.3338(7) 1.2590(6) 0.1039(2) 0.064(2) Uani 1 1 d D . . . .
C35 C 0.2424(6) 1.2141(6) 0.0738(2) 0.0496(17) Uani 1 1 d . . . . .
C36 C 0.2282(6) 1.2595(5) 0.0251(2) 0.0511(17) Uani 1 1 d . . . . .
H36A H 0.1636 1.2326 0.0036 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3041(7) 1.3420(6) 0.0066(3) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.3933(7) 1.3831(7) 0.0395(3) 0.070(2) Uani 1 1 d . . . . .
H38A H 0.4464 1.4410 0.0278 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4075(7) 1.3434(7) 0.0878(3) 0.070(2) Uani 1 1 d . . . . .
H39A H 0.4684 1.3743 0.1101 0.084 Uiso 1 1 calc R U . . .
C40 C 0.2900(8) 1.3852(7) -0.0477(3) 0.082(3) Uani 1 1 d . . . . .
H40A H 0.3518 1.4435 -0.0539 0.099 Uiso 1 1 calc R U . . .
H40B H 0.2985 1.3199 -0.0712 0.099 Uiso 1 1 calc R U . . .
H40C H 0.2107 1.4204 -0.0531 0.099 Uiso 1 1 calc R U . . .
C41 C 0.1559(6) 1.1229(6) 0.0922(2) 0.0552(18) Uani 1 1 d . . . . .
H41A H 0.1178 1.1534 0.1229 0.066 Uiso 1 1 calc R U . . .
H41B H 0.0920 1.1119 0.0655 0.066 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
O1 C6 1.189(14) . ?
O1' C6' 1.229(15) . ?
O1' O1' 1.81(2) 3_675 ?
O2 C6' 1.109(14) . ?
O2 C6 1.145(15) . ?
O2 C7 1.410(7) . ?
O3 C19 1.190(9) . ?
O4 C19 1.335(10) . ?
O4 C20 1.402(8) . ?
O5 C33 1.367(3) . ?
O6 C33 1.153(5) . ?
O6 C34 1.483(4) . ?
N1 C5 1.309(13) . ?
N1 C1 1.319(14) . ?
N2 C18 1.363(19) . ?
N2 C14 1.410(18) . ?
N3 C32 1.248(13) . ?
N3 C28 1.310(12) . ?
C1 C2 1.328(18) . ?
C1 H1A 0.9500 . ?
C2 C3 1.132(19) . ?
C2 H2A 0.9500 . ?
C3 C4 1.40(2) . ?
C3 C6 1.543(19) . ?
C3 C6' 1.77(2) . ?
C4 C5 1.434(16) . ?
C4 C6' 1.96(2) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C12 1.383(9) . ?
C7 C8 1.407(9) . ?
C8 C9 1.372(9) . ?
C8 C27 1.495(9) . ?
C9 C10 1.402(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.357(10) . ?
C10 C13 1.532(9) . ?
C11 C12 1.411(9) . ?
C11 H11A 0.9500 . ?
C12 C41 1.495(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.260(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.306(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.361(13) . ?
C16 C19 1.543(12) . ?
C17 C18 1.424(15) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C20 C25 1.370(9) . ?
C20 C21 1.397(10) . ?
C21 C22 1.402(9) . ?
C21 C27 1.505(9) . ?
C22 C23 1.384(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.404(11) . ?
C23 C26 1.451(10) . ?
C24 C25 1.368(10) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.322(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.360(12) . ?
C29 H29A 0.9500 . ?
C30 C31 1.396(13) . ?
C30 C33 1.483(5) . ?
C31 C32 1.380(15) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C34 C39 1.352(10) . ?
C34 C35 1.368(9) . ?
C35 C36 1.383(8) . ?
C35 C41 1.519(9) . ?
C36 C37 1.374(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.377(10) . ?
C37 C40 1.511(9) . ?
C38 C39 1.350(9) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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' O1' O1' 134.3(14) . 3_675 ?
C6' O2 C7 136.7(10) . . ?
C6 O2 C7 133.4(9) . . ?
C19 O4 C20 114.9(6) . . ?
C33 O6 C34 118.9(8) . . ?
C5 N1 C1 113.2(8) . . ?
C18 N2 C14 117.5(10) . . ?
C32 N3 C28 117.5(10) . . ?
N1 C1 C2 124.8(11) . . ?
N1 C1 H1A 117.6 . . ?
C2 C1 H1A 117.6 . . ?
C3 C2 C1 123.9(15) . . ?
C3 C2 H2A 118.1 . . ?
C1 C2 H2A 118.1 . . ?
C2 C3 C4 121.5(15) . . ?
C2 C3 C6 106(2) . . ?
C4 C3 C6 132.5(18) . . ?
C2 C3 C6' 163(2) . . ?
C4 C3 C6' 75.6(15) . . ?
C3 C4 C5 113.9(10) . . ?
C3 C4 C6' 60.7(13) . . ?
C5 C4 C6' 174.5(13) . . ?
C3 C4 H4A 123.1 . . ?
C5 C4 H4A 123.1 . . ?
C6' C4 H4A 62.3 . . ?
N1 C5 C4 122.7(10) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
O2 C6 O1 119.6(13) . . ?
O2 C6 C3 112.8(13) . . ?
O1 C6 C3 127.2(16) . . ?
O2 C6' O1' 113.4(13) . . ?
O2 C6' C3 100.3(13) . . ?
O1' C6' C3 146.3(15) . . ?
O2 C6' C4 143.9(12) . . ?
O1' C6' C4 102.7(12) . . ?
C3 C6' C4 43.6(7) . . ?
C12 C7 C8 124.2(6) . . ?
C12 C7 O2 117.6(6) . . ?
C8 C7 O2 118.1(6) . . ?
C9 C8 C7 115.9(6) . . ?
C9 C8 C27 121.9(7) . . ?
C7 C8 C27 122.2(6) . . ?
C8 C9 C10 122.8(7) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 C13 120.6(7) . . ?
C9 C10 C13 120.8(8) . . ?
C10 C11 C12 122.4(7) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C7 C12 C11 116.0(6) . . ?
C7 C12 C41 123.0(6) . . ?
C11 C12 C41 121.0(6) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 120.2(12) . . ?
C15 C14 H14A 119.9 . . ?
N2 C14 H14A 119.9 . . ?
C14 C15 C16 125.4(13) . . ?
C14 C15 H15A 117.3 . . ?
C16 C15 H15A 117.3 . . ?
C15 C16 C17 119.5(9) . . ?
C15 C16 C19 127.0(10) . . ?
C17 C16 C19 113.5(9) . . ?
C16 C17 C18 118.0(11) . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
N2 C18 C17 119.2(13) . . ?
N2 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
O3 C19 O4 125.0(9) . . ?
O3 C19 C16 124.7(9) . . ?
O4 C19 C16 110.1(8) . . ?
C25 C20 C21 123.3(7) . . ?
C25 C20 O4 120.6(7) . . ?
C21 C20 O4 115.3(6) . . ?
C20 C21 C22 115.9(6) . . ?
C20 C21 C27 122.3(6) . . ?
C22 C21 C27 121.7(7) . . ?
C23 C22 C21 123.5(7) . . ?
C23 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
C22 C23 C24 116.2(7) . . ?
C22 C23 C26 121.9(8) . . ?
C24 C23 C26 121.8(8) . . ?
C25 C24 C23 123.0(7) . . ?
C25 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
C24 C25 C20 118.1(7) . . ?
C24 C25 H25A 121.0 . . ?
C20 C25 H25A 121.0 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C21 114.5(6) . . ?
C8 C27 H27A 108.6 . . ?
C21 C27 H27A 108.6 . . ?
C8 C27 H27B 108.6 . . ?
C21 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N3 C28 C29 125.9(10) . . ?
N3 C28 H28A 117.0 . . ?
C29 C28 H28A 117.0 . . ?
C28 C29 C30 118.3(9) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
C29 C30 C31 116.3(7) . . ?
C29 C30 C33 121.6(9) . . ?
C31 C30 C33 122.0(9) . . ?
C32 C31 C30 118.7(9) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
N3 C32 C31 123.2(11) . . ?
N3 C32 H32A 118.4 . . ?
C31 C32 H32A 118.4 . . ?
O6 C33 O5 122.9(8) . . ?
O6 C33 C30 122.4(8) . . ?
O5 C33 C30 114.7(7) . . ?
C39 C34 C35 122.7(6) . . ?
C39 C34 O6 119.4(7) . . ?
C35 C34 O6 117.5(6) . . ?
C34 C35 C36 116.6(6) . . ?
C34 C35 C41 123.1(6) . . ?
C36 C35 C41 120.2(6) . . ?
C37 C36 C35 122.4(7) . . ?
C37 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
C36 C37 C38 117.3(6) . . ?
C36 C37 C40 121.1(7) . . ?
C38 C37 C40 121.6(7) . . ?
C39 C38 C37 121.8(7) . . ?
C39 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
C38 C39 C34 119.1(7) . . ?
C38 C39 H39A 120.5 . . ?
C34 C39 H39A 120.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C41 C35 115.9(5) . . ?
C12 C41 H41A 108.3 . . ?
C35 C41 H41A 108.3 . . ?
C12 C41 H41B 108.3 . . ?
C35 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_nth
_database_code_depnum_ccdc_archive 'CCDC 1430648'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-12-23 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         ?
_chemical_formula_sum            'C41 H33 Cd Cl0 I2 N3 O6'
_chemical_formula_weight         1029.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

_cell_length_a                   54.6374(5)
_cell_length_b                   54.6374(5)
_cell_length_c                   8.94580(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     23127.6(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      21.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             9036
_exptl_transmission_factor_min   0.766
_exptl_transmission_factor_max   0.833
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.664
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122404
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.291
_diffrn_reflns_theta_max         26.000
_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             10096
_reflns_number_gt                5515
_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)+(0.0586P)²] 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         10096
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.003
_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
Cd1 Cd 0.78029(2) 0.16467(2) -0.05816(5) 0.04725(15) Uani 1 1 d . . . . .
I1 I 0.79091(2) 0.12553(2) -0.18846(5) 0.05702(15) Uani 1 1 d . . . . .
I2 I 0.75537(2) 0.17205(2) 0.18951(5) 0.06783(17) Uani 1 1 d . . . . .
O1 O 0.93410(8) 0.24786(8) 0.0711(4) 0.0534(11) Uani 1 1 d . . . . .
O2 O 0.91890(7) 0.26386(7) 0.2622(4) 0.0391(9) Uani 1 1 d . . . . .
O3 O 0.88601(8) 0.30767(8) 0.1325(4) 0.0512(11) Uani 1 1 d . . . . .
O4 O 0.90239(7) 0.34064(7) 0.3157(4) 0.0358(9) Uani 1 1 d . . . . .
O5 O 0.78381(16) 0.27469(18) 0.4698(9) 0.176(4) Uani 1 1 d . . . . .
O6 O 0.81729(10) 0.26793(12) 0.3563(7) 0.106(2) Uani 1 1 d . . . . .
N1 N 0.82881(10) 0.19537(10) 0.0216(5) 0.0452(12) Uani 1 1 d . . . . .
N2 N 0.92490(11) 0.40202(10) -0.1227(5) 0.0513(14) Uani 1 1 d . . . . .
N3 N 0.78985(11) 0.20112(11) 0.7724(6) 0.0547(14) Uani 1 1 d . . . . .
C1 C 0.84947(13) 0.19153(13) -0.0337(7) 0.0564(17) Uani 1 1 d . . . . .
H1A H 0.8444 0.1761 -0.0994 0.068 Uiso 1 1 calc R U . . .
C2 C 0.87763(12) 0.20891(13) -0.0001(7) 0.0515(16) Uani 1 1 d . . . . .
H2A H 0.8917 0.2058 -0.0436 0.062 Uiso 1 1 calc R U . . .
C3 C 0.88481(11) 0.23092(11) 0.0984(6) 0.0374(14) Uani 1 1 d . . . . .
C4 C 0.86413(12) 0.23572(12) 0.1564(6) 0.0447(15) Uani 1 1 d . . . . .
H4A H 0.8685 0.2509 0.2232 0.054 Uiso 1 1 calc R U . . .
C5 C 0.83648(12) 0.21710(12) 0.1115(6) 0.0450(15) Uani 1 1 d . . . . .
H5A H 0.8220 0.2203 0.1487 0.054 Uiso 1 1 calc R U . . .
C6 C 0.91539(12) 0.24828(11) 0.1391(7) 0.0401(14) Uani 1 1 d . . . . .
C7 C 0.94457(10) 0.27584(11) 0.3414(6) 0.0341(13) Uani 1 1 d . . . . .
C8 C 0.95323(10) 0.30207(10) 0.4047(5) 0.0284(12) Uani 1 1 d . . . . .
C9 C 0.97711(11) 0.31332(12) 0.4937(5) 0.0375(14) Uani 1 1 d . . . . .
H9A H 0.9831 0.3310 0.5416 0.045 Uiso 1 1 calc R U . . .
C10 C 0.99267(12) 0.29978(12) 0.5159(6) 0.0394(14) Uani 1 1 d . . . . .
C11 C 0.98308(11) 0.27350(12) 0.4503(6) 0.0400(14) Uani 1 1 d . . . . .
H11A H 0.9934 0.2639 0.4642 0.048 Uiso 1 1 calc R U . . .
C12 C 0.95857(11) 0.26103(12) 0.3644(6) 0.0392(14) Uani 1 1 d . . . . .
H12A H 0.9516 0.2427 0.3227 0.047 Uiso 1 1 calc R U . . .
C13 C 1.01988(13) 0.31317(14) 0.6014(7) 0.0607(18) Uani 1 1 d . . . . .
H13A H 1.0274 0.3002 0.6041 0.073 Uiso 1 1 calc R U . . .
H13B H 1.0335 0.3308 0.5524 0.073 Uiso 1 1 calc R U . . .
H13C H 1.0165 0.3172 0.7037 0.073 Uiso 1 1 calc R U . . .
C14 C 0.93810(10) 0.31777(11) 0.3740(6) 0.0344(13) Uani 1 1 d . . . . .
H14A H 0.9332 0.3157 0.2664 0.041 Uiso 1 1 calc R U . . .
H14B H 0.9513 0.3381 0.3928 0.041 Uiso 1 1 calc R U . . .
C15 C 0.90814(12) 0.37586(13) -0.1698(7) 0.0481(16) Uani 1 1 d . . . . .
H15A H 0.9025 0.3729 -0.2718 0.058 Uiso 1 1 calc R U . . .
C16 C 0.89850(11) 0.35264(12) -0.0770(6) 0.0414(14) Uani 1 1 d . . . . .
H16A H 0.8861 0.3342 -0.1145 0.050 Uiso 1 1 calc R U . . .
C17 C 0.90693(11) 0.35644(11) 0.0704(6) 0.0375(14) Uani 1 1 d . . . . .
C18 C 0.92440(14) 0.38301(13) 0.1204(7) 0.0567(18) Uani 1 1 d . . . . .
H18A H 0.9304 0.3863 0.2217 0.068 Uiso 1 1 calc R U . . .
C19 C 0.93334(15) 0.40538(13) 0.0213(7) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.9460 0.4239 0.0563 0.079 Uiso 1 1 calc R U . . .
C20 C 0.89695(11) 0.33170(13) 0.1723(6) 0.0389(14) Uani 1 1 d . . . . .
C21 C 0.89427(11) 0.32030(10) 0.4297(6) 0.0316(13) Uani 1 1 d . . . . .
C22 C 0.91117(11) 0.30904(10) 0.4634(5) 0.0313(13) Uani 1 1 d . . . . .
C23 C 0.90349(11) 0.29087(10) 0.5840(6) 0.0334(13) Uani 1 1 d . . . . .
H23A H 0.9146 0.2825 0.6080 0.040 Uiso 1 1 calc R U . . .
C24 C 0.87975(12) 0.28452(11) 0.6721(6) 0.0362(13) Uani 1 1 d . . . . .
C25 C 0.86399(12) 0.29676(12) 0.6331(6) 0.0473(15) Uani 1 1 d . . . . .
H25A H 0.8481 0.2929 0.6932 0.057 Uiso 1 1 calc R U . . .
C26 C 0.86996(12) 0.31448(12) 0.5108(7) 0.0460(15) Uani 1 1 d . . . . .
C27 C 0.87237(12) 0.26558(12) 0.8075(6) 0.0484(16) Uani 1 1 d . . . . .
H27A H 0.8859 0.2589 0.8171 0.058 Uiso 1 1 calc R U . . .
H27B H 0.8731 0.2762 0.8973 0.058 Uiso 1 1 calc R U . . .
H27C H 0.8533 0.2494 0.7959 0.058 Uiso 1 1 calc R U . . .
C28 C 0.85237(15) 0.32817(15) 0.4668(9) 0.078(2) Uani 1 1 d . . . . .
H28A H 0.8371 0.3226 0.5415 0.094 Uiso 1 1 calc R U . . .
H28B H 0.8647 0.3489 0.4733 0.094 Uiso 1 1 calc R U . . .
C29 C 0.77594(16) 0.21532(15) 0.7855(9) 0.077(2) Uani 1 1 d . . . . .
H29A H 0.7639 0.2115 0.8693 0.093 Uiso 1 1 calc R U . . .
C30 C 0.77820(19) 0.23506(18) 0.6845(11) 0.100(3) Uani 1 1 d . . . . .
H30A H 0.7676 0.2444 0.6966 0.120 Uiso 1 1 calc R U . . .
C31 C 0.79592(18) 0.24105(16) 0.5661(10) 0.078(2) Uani 1 1 d . . . . .
C32 C 0.81004(14) 0.22672(16) 0.5474(8) 0.073(2) Uani 1 1 d . . . . .
H32A H 0.8218 0.2301 0.4628 0.087 Uiso 1 1 calc R U . . .
C33 C 0.80674(13) 0.20664(14) 0.6573(7) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.8170 0.1969 0.6475 0.079 Uiso 1 1 calc R U . . .
C34 C 0.7995(2) 0.2649(3) 0.4566(12) 0.119(4) Uani 1 1 d . . . . .
C35 C 0.82218(18) 0.2932(2) 0.2642(11) 0.110(3) Uani 1 1 d . . . . .
C36 C 0.83932(17) 0.3211(2) 0.3156(11) 0.092(3) Uani 1 1 d . . . . .
C37 C 0.84464(16) 0.3428(2) 0.2139(11) 0.110(4) Uani 1 1 d . . . . .
H37A H 0.8564 0.3621 0.2413 0.132 Uiso 1 1 calc R U . . .
C38 C 0.8321(2) 0.3355(3) 0.0682(16) 0.157(6) Uani 1 1 d . . . . .
C39 C 0.8156(2) 0.3071(3) 0.0252(13) 0.154(6) Uani 1 1 d . . . . .
H39A H 0.8080 0.3026 -0.0730 0.185 Uiso 1 1 calc R U . . .
C40 C 0.81042(18) 0.2859(2) 0.1223(11) 0.146(5) Uani 1 1 d . . . . .
H40A H 0.7991 0.2666 0.0939 0.175 Uiso 1 1 calc R U . . .
C41 C 0.8379(2) 0.3595(3) -0.0401(13) 0.189(6) Uani 1 1 d . . . . .
H41A H 0.8497 0.3777 0.0093 0.226 Uiso 1 1 calc R U . . .
H41B H 0.8477 0.3581 -0.1287 0.226 Uiso 1 1 calc R U . . .
H41C H 0.8200 0.3580 -0.0703 0.226 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
Cd1 N3 2.344(5) 1_554 ?
Cd1 N1 2.429(5) . ?
Cd1 N2 2.527(4) 17_554 ?
Cd1 I2 2.7337(6) . ?
Cd1 I1 2.7405(7) . ?
O1 C6 1.200(6) . ?
O2 C6 1.346(6) . ?
O2 C7 1.407(6) . ?
O3 C20 1.193(6) . ?
O4 C20 1.352(6) . ?
O4 C21 1.407(6) . ?
O5 C34 1.223(10) . ?
O6 C34 1.271(11) . ?
O6 C35 1.513(9) . ?
N1 C5 1.317(7) . ?
N1 C1 1.342(7) . ?
N2 C15 1.323(7) . ?
N2 C19 1.350(7) . ?
N2 Cd1 2.527(4) 18_544 ?
N3 C33 1.313(7) . ?
N3 C29 1.335(8) . ?
N3 Cd1 2.344(5) 1_556 ?
C1 C2 1.378(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.380(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(7) . ?
C3 C6 1.496(7) . ?
C4 C5 1.394(7) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C12 1.379(7) . ?
C7 C8 1.386(7) . ?
C8 C9 1.383(7) . ?
C8 C14 1.484(7) . ?
C9 C10 1.393(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(7) . ?
C10 C13 1.498(7) . ?
C11 C12 1.391(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C22 1.527(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.381(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.354(7) . ?
C17 C20 1.489(7) . ?
C18 C19 1.386(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.375(7) . ?
C21 C26 1.403(7) . ?
C22 C23 1.381(7) . ?
C23 C24 1.405(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.374(7) . ?
C24 C27 1.511(7) . ?
C25 C26 1.387(7) . ?
C25 H25A 0.9500 . ?
C26 C28 1.535(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C36 1.488(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.365(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.360(11) . ?
C30 H30A 0.9500 . ?
C31 C32 1.357(10) . ?
C31 C34 1.562(12) . ?
C32 C33 1.416(9) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C40 1.388(12) . ?
C35 C36 1.409(12) . ?
C36 C37 1.404(10) . ?
C37 C38 1.433(16) . ?
C37 H37A 0.9500 . ?
C38 C39 1.403(17) . ?
C38 C41 1.530(11) . ?
C39 C40 1.360(12) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
N3 Cd1 N1 84.29(16) 1_554 . ?
N3 Cd1 N2 77.77(16) 1_554 17_554 ?
N1 Cd1 N2 161.50(15) . 17_554 ?
N3 Cd1 I2 108.35(15) 1_554 . ?
N1 Cd1 I2 96.44(12) . . ?
N2 Cd1 I2 93.49(12) 17_554 . ?
N3 Cd1 I1 110.10(15) 1_554 . ?
N1 Cd1 I1 94.60(13) . . ?
N2 Cd1 I1 87.42(12) 17_554 . ?
I2 Cd1 I1 140.81(2) . . ?
C6 O2 C7 120.0(4) . . ?
C20 O4 C21 118.5(4) . . ?
C34 O6 C35 106.2(8) . . ?
C5 N1 C1 116.9(5) . . ?
C5 N1 Cd1 123.2(4) . . ?
C1 N1 Cd1 119.8(4) . . ?
C15 N2 C19 117.1(5) . . ?
C15 N2 Cd1 128.4(4) . 18_544 ?
C19 N2 Cd1 114.0(4) . 18_544 ?
C33 N3 C29 118.3(6) . . ?
C33 N3 Cd1 122.3(5) . 1_556 ?
C29 N3 Cd1 119.1(5) . 1_556 ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 C6 116.7(5) . . ?
C4 C3 C6 123.2(5) . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 H4A 121.8 . . ?
C5 C4 H4A 121.8 . . ?
N1 C5 C4 125.1(6) . . ?
N1 C5 H5A 117.5 . . ?
C4 C5 H5A 117.5 . . ?
O1 C6 O2 125.0(5) . . ?
O1 C6 C3 123.8(5) . . ?
O2 C6 C3 111.2(5) . . ?
C12 C7 C8 122.9(5) . . ?
C12 C7 O2 121.2(5) . . ?
C8 C7 O2 115.6(5) . . ?
C9 C8 C7 117.0(5) . . ?
C9 C8 C14 121.6(5) . . ?
C7 C8 C14 121.4(5) . . ?
C8 C9 C10 122.5(5) . . ?
C8 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 C13 122.3(5) . . ?
C11 C10 C13 119.4(5) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 118.4(5) . . ?
C7 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C22 116.8(4) . . ?
C8 C14 H14A 108.1 . . ?
C22 C14 H14A 108.1 . . ?
C8 C14 H14B 108.1 . . ?
C22 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N2 C15 C16 122.7(5) . . ?
N2 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 C20 120.9(5) . . ?
C16 C17 C20 120.4(5) . . ?
C17 C18 C19 118.9(6) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
N2 C19 C18 123.0(6) . . ?
N2 C19 H19A 118.5 . . ?
C18 C19 H19A 118.5 . . ?
O3 C20 O4 125.4(5) . . ?
O3 C20 C17 124.8(5) . . ?
O4 C20 C17 109.8(5) . . ?
C22 C21 C26 123.8(5) . . ?
C22 C21 O4 119.7(4) . . ?
C26 C21 O4 116.3(5) . . ?
C21 C22 C23 117.5(5) . . ?
C21 C22 C14 120.2(4) . . ?
C23 C22 C14 122.2(5) . . ?
C22 C23 C24 121.8(5) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C25 C24 C23 117.6(5) . . ?
C25 C24 C27 121.3(5) . . ?
C23 C24 C27 121.1(5) . . ?
C24 C25 C26 123.6(5) . . ?
C24 C25 H25A 118.2 . . ?
C26 C25 H25A 118.2 . . ?
C25 C26 C21 115.6(5) . . ?
C25 C26 C28 123.8(5) . . ?
C21 C26 C28 120.6(5) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C28 C26 116.3(6) . . ?
C36 C28 H28A 108.2 . . ?
C26 C28 H28A 108.2 . . ?
C36 C28 H28B 108.2 . . ?
C26 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
N3 C29 C30 123.2(8) . . ?
N3 C29 H29A 118.4 . . ?
C30 C29 H29A 118.4 . . ?
C31 C30 C29 118.6(8) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
C30 C31 C32 120.0(7) . . ?
C30 C31 C34 117.8(9) . . ?
C32 C31 C34 122.2(9) . . ?
C31 C32 C33 118.2(7) . . ?
C31 C32 H32A 120.9 . . ?
C33 C32 H32A 120.9 . . ?
N3 C33 C32 121.7(7) . . ?
N3 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
O5 C34 O6 132.0(10) . . ?
O5 C34 C31 118.8(10) . . ?
O6 C34 C31 108.7(9) . . ?
C40 C35 C36 124.9(8) . . ?
C40 C35 O6 112.9(10) . . ?
C36 C35 O6 122.0(8) . . ?
C37 C36 C35 116.6(9) . . ?
C37 C36 C28 120.1(10) . . ?
C35 C36 C28 123.3(7) . . ?
C36 C37 C38 119.0(10) . . ?
C36 C37 H37A 120.5 . . ?
C38 C37 H37A 120.5 . . ?
C39 C38 C37 120.8(9) . . ?
C39 C38 C41 121.1(13) . . ?
C37 C38 C41 118.1(13) . . ?
C40 C39 C38 120.8(11) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C35 117.9(11) . . ?
C39 C40 H40A 121.0 . . ?
C35 C40 H40A 121.0 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.139

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 1997 632 ' '
2 0.020 0.611 0.914 20 2 ' '
3 0.055 0.742 0.248 20 2 ' '
4 0.075 0.353 0.419 20 2 ' '
5 0.333 0.667 0.614 2006 633 ' '
6 0.258 0.313 0.248 20 2 ' '
7 0.278 0.925 0.419 20 2 ' '
8 0.313 0.055 0.752 21 2 ' '
9 0.353 0.278 0.581 20 2 ' '
10 0.389 0.409 0.914 20 2 ' '
11 0.409 0.020 0.086 20 2 ' '
12 0.667 0.333 0.281 2006 633 ' '
13 0.591 0.980 0.914 20 2 ' '
14 0.611 0.591 0.086 20 2 ' '
15 0.647 0.722 0.419 20 2 ' '
16 0.687 0.945 0.248 21 2 ' '
17 0.722 0.075 0.581 20 2 ' '
18 0.742 0.686 0.752 20 2 ' '
19 0.925 0.647 0.581 20 2 ' '
20 0.945 0.258 0.752 20 2 ' '
21 0.980 0.389 0.086 20 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_nth
_database_code_depnum_ccdc_archive 'CCDC 1430649'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-12-23 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         ?
_chemical_formula_sum            'C42.17 H36 Br Cd I2 N3 O6.33'
_chemical_formula_weight         1132.18

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

_cell_length_a                   54.5811(10)
_cell_length_b                   54.5811(10)
_cell_length_c                   8.9081(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22982.7(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             9894
_exptl_transmission_factor_min   0.790
_exptl_transmission_factor_max   0.842
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.460
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126988
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.746
_diffrn_reflns_theta_max         25.999
_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             10024
_reflns_number_gt                6330
_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)+(0.1280P)²] 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         10024
_refine_ls_number_parameters     532
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.011
_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
Cd1 Cd 0.71735(2) 0.83074(2) 0.11022(7) 0.03653(19) Uani 1 1 d . . . . .
I1 I 0.74886(2) 0.83718(2) 0.36148(7) 0.0587(2) Uani 1 1 d . . . . .
I2 I 0.66731(2) 0.79227(2) -0.02290(7) 0.04475(19) Uani 1 1 d . . . . .
O1 O 0.64841(14) 0.91574(12) 0.2391(6) 0.0465(15) Uani 1 1 d . . . . .
O2 O 0.67957(11) 0.93094(10) 0.4334(6) 0.0341(12) Uani 1 1 d . . . . .
O3 O 0.75490(12) 0.97360(11) 0.2969(6) 0.0429(14) Uani 1 1 d . . . . .
O4 O 0.77195(10) 1.00684(10) 0.4798(6) 0.0311(12) Uani 1 1 d . . . . .
O5 O 0.82345(19) 0.9382(2) 0.6237(12) 0.114(4) Uani 1 1 d . . . . .
O6 O 0.78512(14) 0.93435(13) 0.5207(7) 0.0554(17) Uani 1 1 d . . . . .
N1 N 0.70058(15) 0.86247(14) 0.1884(7) 0.0394(17) Uani 1 1 d . . . . .
N2 N 0.80919(14) 1.06826(14) 0.0397(7) 0.0393(17) Uani 1 1 d . . . . .
N3 N 0.74542(17) 0.86729(15) 0.9391(8) 0.0425(18) Uani 1 1 d . . . . .
C1 C 0.6761(2) 0.8585(2) 0.1321(11) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.6653 0.8429 0.0676 0.061 Uiso 1 1 calc R U . . .
C2 C 0.66624(19) 0.87689(19) 0.1666(10) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.6495 0.8746 0.1203 0.055 Uiso 1 1 calc R U . . .
C3 C 0.68054(17) 0.89810(15) 0.2664(8) 0.0307(17) Uani 1 1 d . . . . .
C4 C 0.70543(17) 0.90205(16) 0.3260(9) 0.0359(19) Uani 1 1 d . . . . .
H4A H 0.7160 0.9169 0.3953 0.043 Uiso 1 1 calc R U . . .
C5 C 0.71458(18) 0.88382(16) 0.2822(9) 0.0365(19) Uani 1 1 d . . . . .
H5A H 0.7320 0.8867 0.3217 0.044 Uiso 1 1 calc R U . . .
C6 C 0.66756(19) 0.91563(16) 0.3089(9) 0.0372(19) Uani 1 1 d . . . . .
C7 C 0.66599(16) 0.94278(15) 0.5135(8) 0.0292(17) Uani 1 1 d . . . . .
C8 C 0.68348(15) 0.96938(15) 0.5786(8) 0.0261(16) Uani 1 1 d . . . . .
C9 C 0.67024(16) 0.98041(16) 0.6679(8) 0.0306(17) Uani 1 1 d . . . . .
H9A H 0.6817 0.9981 0.7163 0.037 Uiso 1 1 calc R U . . .
C10 C 0.64126(17) 0.96679(17) 0.6891(9) 0.0358(19) Uani 1 1 d . . . . .
C11 C 0.62461(18) 0.94068(17) 0.6229(9) 0.0386(19) Uani 1 1 d . . . . .
H11A H 0.6047 0.9312 0.6357 0.046 Uiso 1 1 calc R U . . .
C12 C 0.63709(16) 0.92788(15) 0.5356(9) 0.0343(18) Uani 1 1 d . . . . .
H12A H 0.6258 0.9096 0.4938 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6270(2) 0.9793(2) 0.7779(11) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.6413 0.9977 0.8181 0.069 Uiso 1 1 calc R U . . .
H13B H 0.6139 0.9818 0.7129 0.069 Uiso 1 1 calc R U . . .
H13C H 0.6164 0.9667 0.8611 0.069 Uiso 1 1 calc R U . . .
C14 C 0.71418(15) 0.98511(16) 0.5471(9) 0.0310(17) Uani 1 1 d . . . . .
H14A H 0.7215 1.0053 0.5699 0.037 Uiso 1 1 calc R U . . .
H14B H 0.7170 0.9836 0.4384 0.037 Uiso 1 1 calc R U . . .
C15 C 0.80068(16) 1.04207(15) -0.0089(9) 0.0347(18) Uani 1 1 d . . . . .
H15A H 0.8038 1.0393 -0.1108 0.042 Uiso 1 1 calc R U . . .
C16 C 0.78727(16) 1.01866(16) 0.0865(9) 0.0358(19) Uani 1 1 d . . . . .
H16A H 0.7813 1.0002 0.0494 0.043 Uiso 1 1 calc R U . . .
C17 C 0.78279(15) 1.02250(15) 0.2334(8) 0.0282(16) Uani 1 1 d . . . . .
C18 C 0.79178(18) 1.04916(16) 0.2841(10) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.7891 1.0524 0.3860 0.052 Uiso 1 1 calc R U . . .
C19 C 0.8052(2) 1.07192(18) 0.1815(10) 0.054(3) Uani 1 1 d . . . . .
H19A H 0.8116 1.0906 0.2166 0.065 Uiso 1 1 calc R U . . .
C20 C 0.76802(15) 0.99753(16) 0.3340(9) 0.0306(17) Uani 1 1 d . . . . .
C21 C 0.76015(16) 0.98614(14) 0.5946(8) 0.0287(17) Uani 1 1 d . . . . .
C22 C 0.73197(15) 0.97534(14) 0.6339(8) 0.0259(16) Uani 1 1 d . . . . .
C23 C 0.72200(15) 0.95741(15) 0.7560(8) 0.0275(16) Uani 1 1 d . . . . .
H23A H 0.7026 0.9493 0.7831 0.033 Uiso 1 1 calc R U . . .
C24 C 0.73901(18) 0.95092(15) 0.8392(8) 0.0351(19) Uani 1 1 d . . . . .
C25 C 0.76767(18) 0.96263(16) 0.7949(10) 0.040(2) Uani 1 1 d . . . . .
H25A H 0.7797 0.9582 0.8518 0.048 Uiso 1 1 calc R U . . .
C26 C 0.77865(16) 0.98010(16) 0.6723(9) 0.0358(18) Uani 1 1 d . . . . .
C27 C 0.72804(19) 0.93237(17) 0.9751(9) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.7432 0.9302 1.0195 0.050 Uiso 1 1 calc R U . . .
H27B H 0.7213 0.9410 1.0486 0.050 Uiso 1 1 calc R U . . .
H27C H 0.7124 0.9138 0.9460 0.050 Uiso 1 1 calc R U . . .
C28 C 0.80934(19) 0.9929(2) 0.6244(12) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.8184 1.0137 0.6306 0.069 Uiso 1 1 calc R U . . .
H28B H 0.8190 0.9869 0.6976 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7729(2) 0.87980(19) 0.9509(11) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.7810 0.8754 1.0338 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7909(2) 0.8995(2) 0.8451(13) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.8108 0.9083 0.8546 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7788(2) 0.90560(19) 0.7278(11) 0.052(2) Uani 1 1 d . . . . .
C32 C 0.7506(2) 0.89251(18) 0.7134(10) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.7421 0.8963 0.6303 0.057 Uiso 1 1 calc R U . . .
C33 C 0.7341(2) 0.87308(18) 0.8247(10) 0.047(2) Uani 1 1 d . . . . .
H33A H 0.7141 0.8638 0.8169 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7985(2) 0.9282(2) 0.6182(14) 0.070(3) Uani 1 1 d . . . . .
C35 C 0.8027(2) 0.9575(2) 0.4187(13) 0.067(3) Uani 1 1 d . . . . .
C36 C 0.81446(19) 0.9853(2) 0.4693(13) 0.055(3) Uani 1 1 d . . . . .
C37 C 0.8310(2) 1.0070(3) 0.3659(14) 0.070(3) Uani 1 1 d . . . . .
H37A H 0.8389 1.0261 0.3964 0.084 Uiso 1 1 calc R U . . .
C38 C 0.8362(2) 1.0013(3) 0.2228(17) 0.087(4) Uani 1 1 d . . . . .
C39 C 0.8233(3) 0.9725(4) 0.1761(15) 0.105(6) Uani 1 1 d . . . . .
H39A H 0.8270 0.9688 0.0767 0.126 Uiso 1 1 calc R U . . .
C40 C 0.8049(3) 0.9482(3) 0.2700(14) 0.092(4) Uani 1 1 d . . . . .
H40A H 0.7956 0.9290 0.2380 0.111 Uiso 1 1 calc R U . . .
C41 C 0.8538(3) 1.0249(3) 0.1161(17) 0.116(6) Uani 1 1 d . . . . .
H41A H 0.8553 1.0171 0.0199 0.139 Uiso 1 1 calc R U . . .
H41B H 0.8447 1.0364 0.1003 0.139 Uiso 1 1 calc R U . . .
H41C H 0.8727 1.0368 0.1583 0.139 Uiso 1 1 calc R U . . .
C42 C 0.9107(12) 1.0473(10) 0.753(6) 0.43(6) Uani 0.5 1 d D U P . .
H42A H 0.9221 1.0466 0.6682 0.520 Uiso 0.5 1 calc R U P . .
H42B H 0.8975 1.0277 0.7857 0.520 Uiso 0.5 1 calc R U P . .
Br1 Br 0.89016(6) 1.06574(7) 0.6925(5) 0.1194(12) Uani 0.5 1 d D . P . .
Br2 Br 0.93602(9) 1.07021(8) 0.9240(6) 0.1442(15) Uani 0.5 1 d D . P . .
C43 C 0.9047(3) 1.0098(3) 1.389(2) 0.023(4) Uani 0.3333 1 d D U P . .
H43A H 0.8972 1.0092 1.4911 0.028 Uiso 0.3333 1 calc R U P . .
H43B H 0.8878 0.9994 1.3239 0.028 Uiso 0.3333 1 calc R U P . .
C44 C 0.9170(6) 0.9916(6) 1.397(4) 0.108(13) Uani 0.3333 1 d D U P . .
H44A H 0.9028 0.9729 1.4333 0.129 Uiso 0.3333 1 calc R U P . .
H44B H 0.9236 0.9899 1.2977 0.129 Uiso 0.3333 1 calc R U P . .
H44C H 0.9331 0.9999 1.4672 0.129 Uiso 0.3333 1 calc R U P . .
O7 O 0.9192(4) 1.0441(3) 1.335(2) 0.069(6) Uani 0.3333 1 d D U P . .
H7 H 0.9068 1.0489 1.3369 0.083 Uiso 0.3333 1 calc R U P . .


_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
Cd1 N3 2.365(7) 1_554 ?
Cd1 N1 2.430(6) . ?
Cd1 N2 2.517(6) 12_655 ?
Cd1 I1 2.7363(9) . ?
Cd1 I2 2.7458(9) . ?
O1 C6 1.219(10) . ?
O2 C6 1.346(10) . ?
O2 C7 1.398(8) . ?
O3 C20 1.180(9) . ?
O4 C20 1.372(9) . ?
O4 C21 1.418(8) . ?
O5 C34 1.186(12) . ?
O6 C34 1.285(12) . ?
O6 C35 1.461(11) . ?
N1 C5 1.323(10) . ?
N1 C1 1.341(11) . ?
N2 C19 1.314(11) . ?
N2 C15 1.335(10) . ?
N2 Cd1 2.517(6) 11_565 ?
N3 C29 1.307(12) . ?
N3 C33 1.309(11) . ?
N3 Cd1 2.365(7) 1_556 ?
C1 C2 1.388(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.355(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.371(11) . ?
C3 C6 1.496(11) . ?
C4 C5 1.375(11) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C12 1.380(11) . ?
C7 C8 1.403(10) . ?
C8 C9 1.397(10) . ?
C8 C14 1.478(10) . ?
C9 C10 1.383(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(11) . ?
C10 C13 1.495(11) . ?
C11 C12 1.426(11) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C22 1.530(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.398(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.367(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.359(11) . ?
C17 C20 1.487(10) . ?
C18 C19 1.416(11) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.389(10) . ?
C21 C26 1.393(10) . ?
C22 C23 1.380(10) . ?
C23 C24 1.366(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.419(12) . ?
C24 C27 1.498(10) . ?
C25 C26 1.374(11) . ?
C25 H25A 0.9500 . ?
C26 C28 1.519(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C36 1.507(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.396(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.361(14) . ?
C30 H30A 0.9500 . ?
C31 C32 1.341(13) . ?
C31 C34 1.517(14) . ?
C32 C33 1.401(12) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C36 1.392(15) . ?
C35 C40 1.445(17) . ?
C36 C37 1.412(14) . ?
C37 C38 1.375(19) . ?
C37 H37A 0.9500 . ?
C38 C39 1.43(2) . ?
C38 C41 1.500(16) . ?
C39 C40 1.463(18) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Br1 1.921(4) . ?
C42 Br2 2.018(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.456(4) . ?
C43 O7 1.695(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O7 H7 0.8400 . ?

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
N3 Cd1 N1 84.2(2) 1_554 . ?
N3 Cd1 N2 77.6(2) 1_554 12_655 ?
N1 Cd1 N2 161.4(2) . 12_655 ?
N3 Cd1 I1 108.56(19) 1_554 . ?
N1 Cd1 I1 96.35(17) . . ?
N2 Cd1 I1 93.35(16) 12_655 . ?
N3 Cd1 I2 110.12(19) 1_554 . ?
N1 Cd1 I2 94.81(18) . . ?
N2 Cd1 I2 87.65(17) 12_655 . ?
I1 Cd1 I2 140.58(3) . . ?
C6 O2 C7 120.1(6) . . ?
C20 O4 C21 117.6(6) . . ?
C34 O6 C35 115.7(8) . . ?
C5 N1 C1 117.9(7) . . ?
C5 N1 Cd1 123.5(6) . . ?
C1 N1 Cd1 118.6(5) . . ?
C19 N2 C15 118.6(7) . . ?
C19 N2 Cd1 113.2(5) . 11_565 ?
C15 N2 Cd1 128.2(5) . 11_565 ?
C29 N3 C33 119.5(8) . . ?
C29 N3 Cd1 118.7(6) . 1_556 ?
C33 N3 Cd1 121.4(6) . 1_556 ?
N1 C1 C2 121.0(9) . . ?
N1 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C3 C2 C1 119.8(8) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 C6 117.2(7) . . ?
C4 C3 C6 123.4(7) . . ?
C3 C4 C5 117.8(7) . . ?
C3 C4 H4A 121.1 . . ?
C5 C4 H4A 121.1 . . ?
N1 C5 C4 123.9(8) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
O1 C6 O2 124.8(7) . . ?
O1 C6 C3 123.7(7) . . ?
O2 C6 C3 111.5(7) . . ?
C12 C7 O2 121.0(7) . . ?
C12 C7 C8 122.4(7) . . ?
O2 C7 C8 116.4(7) . . ?
C9 C8 C7 116.8(7) . . ?
C9 C8 C14 122.6(7) . . ?
C7 C8 C14 120.6(7) . . ?
C10 C9 C8 123.0(7) . . ?
C10 C9 H9A 118.5 . . ?
C8 C9 H9A 118.5 . . ?
C11 C10 C9 118.8(7) . . ?
C11 C10 C13 118.3(8) . . ?
C9 C10 C13 122.9(7) . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C7 C12 C11 118.3(7) . . ?
C7 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C22 115.7(6) . . ?
C8 C14 H14A 108.3 . . ?
C22 C14 H14A 108.3 . . ?
C8 C14 H14B 108.3 . . ?
C22 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N2 C15 C16 121.6(7) . . ?
N2 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 C20 121.4(7) . . ?
C16 C17 C20 119.5(7) . . ?
C17 C18 C19 118.4(8) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
N2 C19 C18 122.7(8) . . ?
N2 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
O3 C20 O4 124.8(7) . . ?
O3 C20 C17 126.7(7) . . ?
O4 C20 C17 108.6(6) . . ?
C22 C21 C26 123.7(7) . . ?
C22 C21 O4 119.0(6) . . ?
C26 C21 O4 116.9(6) . . ?
C23 C22 C21 117.4(7) . . ?
C23 C22 C14 123.5(6) . . ?
C21 C22 C14 119.1(6) . . ?
C24 C23 C22 122.2(7) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C25 118.2(7) . . ?
C23 C24 C27 121.4(8) . . ?
C25 C24 C27 120.5(7) . . ?
C26 C25 C24 122.3(7) . . ?
C26 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
C25 C26 C21 116.3(7) . . ?
C25 C26 C28 122.7(7) . . ?
C21 C26 C28 121.0(7) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C28 C26 116.4(8) . . ?
C36 C28 H28A 108.2 . . ?
C26 C28 H28A 108.2 . . ?
C36 C28 H28B 108.2 . . ?
C26 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
N3 C29 C30 121.9(9) . . ?
N3 C29 H29A 119.1 . . ?
C30 C29 H29A 119.1 . . ?
C31 C30 C29 118.0(9) . . ?
C31 C30 H30A 121.0 . . ?
C29 C30 H30A 121.0 . . ?
C32 C31 C30 120.6(9) . . ?
C32 C31 C34 122.0(9) . . ?
C30 C31 C34 117.4(9) . . ?
C31 C32 C33 117.9(9) . . ?
C31 C32 H32A 121.1 . . ?
C33 C32 H32A 121.1 . . ?
N3 C33 C32 122.1(9) . . ?
N3 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
O5 C34 O6 125.4(10) . . ?
O5 C34 C31 122.1(10) . . ?
O6 C34 C31 112.5(9) . . ?
C36 C35 C40 127.3(10) . . ?
C36 C35 O6 119.2(10) . . ?
C40 C35 O6 113.5(10) . . ?
C35 C36 C37 117.0(11) . . ?
C35 C36 C28 123.1(9) . . ?
C37 C36 C28 119.8(10) . . ?
C38 C37 C36 122.3(12) . . ?
C38 C37 H37A 118.9 . . ?
C36 C37 H37A 118.9 . . ?
C37 C38 C39 118.4(11) . . ?
C37 C38 C41 120.5(15) . . ?
C39 C38 C41 121.0(14) . . ?
C38 C39 C40 124.7(13) . . ?
C38 C39 H39A 117.6 . . ?
C40 C39 H39A 117.6 . . ?
C35 C40 C39 110.2(13) . . ?
C35 C40 H40A 124.9 . . ?
C39 C40 H40A 124.9 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Br1 C42 Br2 106.5(4) . . ?
Br1 C42 H42A 110.4 . . ?
Br2 C42 H42A 110.4 . . ?
Br1 C42 H42B 110.4 . . ?
Br2 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 O7 130.3(18) . . ?
C44 C43 H43A 104.7 . . ?
O7 C43 H43A 104.7 . . ?
C44 C43 H43B 104.7 . . ?
O7 C43 H43B 104.7 . . ?
H43A C43 H43B 105.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 O7 H7 109.5 . . ?

_refine_diff_density_max         1.953
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.211

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 706 329 ' '
2 0.012 0.413 0.430 15 0 ' '
3 0.068 0.321 0.763 15 0 ' '
4 0.080 0.735 0.903 15 0 ' '
5 0.333 0.667 0.617 705 331 ' '
6 0.253 0.932 0.763 15 0 ' '
7 0.265 0.345 0.903 15 0 ' '
8 0.321 0.253 0.237 15 0 ' '
9 0.345 0.080 0.096 15 0 ' '
10 0.401 0.988 0.430 15 0 ' '
11 0.413 0.401 0.570 15 0 ' '
12 0.667 0.333 0.284 704 331 ' '
13 0.586 0.599 0.430 15 0 ' '
14 0.599 0.012 0.570 15 0 ' '
15 0.654 0.920 0.903 15 0 ' '
16 0.679 0.747 0.763 15 0 ' '
17 0.735 0.654 0.097 15 0 ' '
18 0.747 0.068 0.237 15 0 ' '
19 0.920 0.265 0.096 16 0 ' '
20 0.932 0.679 0.237 15 0 ' '
21 0.988 0.586 0.570 15 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_nth
_database_code_depnum_ccdc_archive 'CCDC 1430650'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-12-23 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         ?
_chemical_formula_sum            'C42 H35 Cd I4 N3 O6'
_chemical_formula_weight         1297.73

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'
Cd Cd -0.8075 1.2024 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

_cell_length_a                   54.7720(11)
_cell_length_b                   54.7720(11)
_cell_length_c                   8.8733(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     23053.3(11)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4664
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      19.52

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             11088
_exptl_transmission_factor_min   0.715
_exptl_transmission_factor_max   0.958
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.878
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43333
_diffrn_reflns_av_unetI/netI     0.2794
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.743
_diffrn_reflns_theta_max         25.998
_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             10059
_reflns_number_gt                3536
_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)+(0.1684P)²] 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         10059
_refine_ls_number_parameters     562
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.1110
_refine_ls_wR_factor_ref         0.3636
_refine_ls_wR_factor_gt          0.3318
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_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
Cd1 Cd 0.71742(3) -0.11363(3) 0.61007(13) 0.0434(5) Uani 1 1 d . . . . .
I1 I 0.66750(3) -0.12493(3) 0.47833(12) 0.0510(5) Uani 1 1 d . . . . .
I2 I 0.74823(3) -0.08889(3) 0.86481(13) 0.0705(6) Uani 1 1 d . . . . .
O1 O 0.7803(3) 0.0255(3) 0.2064(12) 0.058(4) Uani 1 1 d . . . . .
O2 O 0.7647(2) -0.0065(2) 0.0224(10) 0.035(3) Uani 1 1 d . . . . .
O3 O 0.7328(3) 0.0845(3) 0.2667(13) 0.056(4) Uani 1 1 d . . . . .
O4 O 0.7483(2) 0.0691(2) 0.0656(12) 0.044(3) Uani 1 1 d . . . . .
O5 O 0.8826(4) 0.0581(5) -0.140(2) 0.128(9) Uani 1 1 d . . . . .
O6 O 0.8506(3) 0.0653(3) -0.0174(14) 0.062(4) Uani 1 1 d . . . . .
N1 N 0.7409(4) -0.0680(3) 0.4572(14) 0.048(4) Uani 1 1 d . . . . .
N2 N 0.8376(3) 0.1386(3) 0.3122(14) 0.050(4) Uani 1 1 d . . . . .
N3 N 0.8784(3) 0.1319(3) -0.4404(16) 0.056(5) Uani 1 1 d . . . . .
C1 C 0.7323(4) -0.0727(4) 0.3144(19) 0.059(6) Uani 1 1 d . . . . .
H1A H 0.7204 -0.0913 0.2781 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7413(4) -0.0498(4) 0.2209(17) 0.041(5) Uani 1 1 d . . . . .
H2A H 0.7351 -0.0525 0.1192 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7591(4) -0.0232(4) 0.2724(16) 0.031(4) Uani 1 1 d . . . . .
C4 C 0.7687(4) -0.0185(4) 0.4126(16) 0.046(5) Uani 1 1 d . . . . .
H4A H 0.7818 -0.0001 0.4478 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7580(4) -0.0428(4) 0.5078(18) 0.049(5) Uani 1 1 d . . . . .
H5A H 0.7636 -0.0405 0.6106 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7697(4) 0.0012(5) 0.171(2) 0.051(5) Uani 1 1 d . . . . .
C7 C 0.7731(4) 0.0131(3) -0.0926(16) 0.032(4) Uani 1 1 d . U . . .
C8 C 0.7553(3) 0.0239(3) -0.1313(15) 0.028(4) Uani 1 1 d . . . . .
C9 C 0.7641(3) 0.0426(3) -0.2567(16) 0.031(4) Uani 1 1 d . . . . .
H9A H 0.7529 0.0505 -0.2878 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7888(4) 0.0495(4) -0.3348(17) 0.039(4) Uani 1 1 d . . . . .
C11 C 0.8048(4) 0.0385(4) -0.2982(17) 0.049(5) Uani 1 1 d . . . . .
H11A H 0.8212 0.0433 -0.3564 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7977(4) 0.0186(4) -0.1671(16) 0.041(5) Uani 1 1 d . . . . .
C13 C 0.7966(4) 0.0676(4) -0.4720(15) 0.042(5) Uani 1 1 d . . . . .
H13A H 0.7832 0.0743 -0.4860 0.051 Uiso 1 1 calc R U . . .
H13B H 0.8156 0.0838 -0.4600 0.051 Uiso 1 1 calc R U . . .
H13C H 0.7961 0.0566 -0.5603 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8302(4) 0.1154(4) 0.2157(19) 0.047(5) Uani 1 1 d . . . . .
H14A H 0.8446 0.1122 0.1779 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8037(4) 0.0980(3) 0.1770(17) 0.037(5) Uani 1 1 d . . . . .
H15A H 0.7994 0.0829 0.1092 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7818(4) 0.1014(3) 0.2344(16) 0.036(5) Uani 1 1 d . . . . .
C17 C 0.7893(4) 0.1239(4) 0.3368(18) 0.050(5) Uani 1 1 d . . . . .
H17A H 0.7755 0.1272 0.3823 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8176(4) 0.1408(4) 0.3674(19) 0.047(5) Uani 1 1 d . . . . .
H18A H 0.8226 0.1558 0.4371 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7512(4) 0.0844(3) 0.2000(19) 0.039(5) Uani 1 1 d . . . . .
C20 C 0.7231(4) 0.0572(4) -0.0136(16) 0.035(4) Uani 1 1 d . . . . .
C21 C 0.7097(4) 0.0718(4) -0.0310(18) 0.047(5) Uani 1 1 d . . . . .
H21A H 0.7171 0.0900 0.0117 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6843(4) 0.0595(4) -0.1138(19) 0.046(5) Uani 1 1 d . . . . .
H22A H 0.6734 0.0685 -0.1204 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6755(4) 0.0332(4) -0.1878(17) 0.051(5) Uani 1 1 d . . . . .
C24 C 0.6904(4) 0.0201(4) -0.1636(16) 0.033(4) Uani 1 1 d . . . . .
H24A H 0.6842 0.0022 -0.2087 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7138(4) 0.0314(3) -0.0782(15) 0.029(4) Uani 1 1 d . . . . .
C26 C 0.6462(5) 0.0196(5) -0.275(2) 0.078(7) Uani 1 1 d . . . . .
H26A H 0.6395 0.0332 -0.2783 0.093 Uiso 1 1 calc R U . . .
H26B H 0.6488 0.0149 -0.3783 0.093 Uiso 1 1 calc R U . . .
H26C H 0.6323 0.0025 -0.2230 0.093 Uiso 1 1 calc R U . . .
C27 C 0.7298(3) 0.0157(3) -0.0477(17) 0.037(4) Uani 1 1 d . . . . .
H27A H 0.7346 0.0177 0.0609 0.045 Uiso 1 1 calc R U . . .
H27B H 0.7167 -0.0046 -0.0670 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8935(4) 0.1201(4) -0.454(2) 0.055(5) Uani 1 1 d . . . . .
H28A H 0.9064 0.1244 -0.5354 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8900(5) 0.1007(5) -0.344(3) 0.080(7) Uani 1 1 d . . . . .
H29A H 0.9014 0.0921 -0.3502 0.096 Uiso 1 1 calc R U . . .
C30 C 0.8721(5) 0.0932(6) -0.232(3) 0.085(8) Uani 1 1 d . . . . .
C31 C 0.8568(4) 0.1078(5) -0.219(2) 0.063(6) Uani 1 1 d . . . . .
H31A H 0.8446 0.1044 -0.1356 0.076 Uiso 1 1 calc R U . . .
C32 C 0.8599(4) 0.1264(5) -0.324(2) 0.072(7) Uani 1 1 d . . . . .
H32A H 0.8493 0.1357 -0.3194 0.086 Uiso 1 1 calc R U . . .
C33 C 0.8696(6) 0.0696(5) -0.123(3) 0.080(8) Uani 1 1 d . . . . .
C34 C 0.8443(5) 0.0411(6) 0.078(2) 0.066(6) Uani 1 1 d . U . . .
C35 C 0.8555(5) 0.0485(6) 0.222(2) 0.097(9) Uani 1 1 d . . . . .
H35A H 0.8667 0.0680 0.2469 0.117 Uiso 1 1 calc R U . . .
C36 C 0.8509(5) 0.0291(6) 0.329(3) 0.091(8) Uani 1 1 d . . . . .
H36A H 0.8578 0.0342 0.4289 0.110 Uiso 1 1 calc R U . . .
C37 C 0.8350(5) 0.0001(6) 0.281(3) 0.077(7) Uani 1 1 d . U . . .
C38 C 0.8247(4) -0.0069(6) 0.129(3) 0.091(8) Uani 1 1 d . . . . .
H38A H 0.8153 -0.0259 0.0944 0.109 Uiso 1 1 calc R U . . .
C39 C 0.8290(4) 0.0148(5) 0.035(2) 0.049(5) Uani 1 1 d . . . . .
C40 C 0.8306(6) -0.0234(9) 0.393(3) 0.177(19) Uani 1 1 d . . . . .
H40A H 0.8388 -0.0149 0.4910 0.213 Uiso 1 1 calc R U . . .
H40B H 0.8103 -0.0365 0.4059 0.213 Uiso 1 1 calc R U . . .
H40C H 0.8397 -0.0336 0.3546 0.213 Uiso 1 1 calc R U . . .
C41 C 0.8174(4) 0.0074(4) -0.125(2) 0.057(6) Uani 1 1 d . . . . .
H41A H 0.8070 -0.0134 -0.1362 0.068 Uiso 1 1 calc R U . . .
H41B H 0.8334 0.0151 -0.1969 0.068 Uiso 1 1 calc R U . . .
I3 I 0.93531(7) 0.11016(6) 0.1842(4) 0.0870(11) Uani 0.5 1 d D . P . .
I4 I 0.93118(11) 0.05880(11) 0.4371(6) 0.1496(18) Uani 0.5 1 d D . P . .
C42 C 0.9376(15) 0.0743(8) 0.1917(15) 0.18(3) Uani 0.5 1 d D U P . .
H42A H 0.9562 0.0781 0.1548 0.221 Uiso 0.5 1 calc R U P . .
H42B H 0.9229 0.0597 0.1266 0.221 Uiso 0.5 1 calc R U P . .
I5 I 1.00971(19) 0.1145(2) 0.2141(13) 0.146(4) Uani 0.2222 1 d D . P A 1
I5' I 1.0315(4) 0.1197(3) 0.366(3) 0.169(13) Uani 0.1111 1 d D . P A 2
I6 I 1.09260(18) 0.10452(19) 0.1368(9) 0.199(4) Uani 0.3333 1 d D . P A .
C43 C 1.0507(12) 0.109(2) 0.151(4) 0.31(9) Uani 0.3333 1 d D U P . .
H43A H 1.0395 0.0929 0.0852 0.367 Uiso 0.2222 1 calc R U P A 1
H43B H 1.0584 0.1254 0.0792 0.367 Uiso 0.2222 1 calc R U P A 1
H43C H 1.0538 0.1241 0.0760 0.367 Uiso 0.1111 1 calc R U P A 2
H43D H 1.0352 0.0915 0.1104 0.367 Uiso 0.1111 1 calc R U P A 2
C44 C 1.0079(9) 0.0456(15) 0.334(5) 0.013(18) Uani 0.1667 1 d D U P B -1
H44A H 1.0097 0.0642 0.3564 0.015 Uiso 0.1667 1 calc R U P B -1
H44B H 0.9927 0.0323 0.4016 0.015 Uiso 0.1667 1 calc R U P B -1
I7 I 0.9819(8) 0.0346(8) 0.092(3) 0.339(16) Uani 0.1667 1 d D U P B -1
I8 I 1.0390(2) 0.04925(18) 0.4326(8) 0.0705(6) Uani 0.1667 1 d D . P B -1


_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
Cd1 N3 2.385(15) 12_545 ?
Cd1 N2 2.437(15) 12_546 ?
Cd1 N1 2.553(14) . ?
Cd1 I2 2.7398(18) . ?
Cd1 I1 2.7444(19) . ?
O1 C6 1.20(2) . ?
O2 C6 1.37(2) . ?
O2 C7 1.381(17) . ?
O3 C19 1.17(2) . ?
O4 C20 1.385(18) . ?
O4 C19 1.42(2) . ?
O5 C33 1.17(3) . ?
O6 C33 1.33(3) . ?
O6 C34 1.47(2) . ?
N1 C5 1.30(2) . ?
N1 C1 1.33(2) . ?
N2 C18 1.26(2) . ?
N2 C14 1.41(2) . ?
N2 Cd1 2.437(15) 11_666 ?
N3 C28 1.29(2) . ?
N3 C32 1.37(2) . ?
N3 Cd1 2.386(15) 11_665 ?
C1 C2 1.37(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.36(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.32(2) . ?
C3 C6 1.47(3) . ?
C4 C5 1.43(2) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C12 1.39(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.42(2) . ?
C8 C27 1.44(2) . ?
C9 C10 1.40(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.33(2) . ?
C10 C13 1.49(2) . ?
C11 C12 1.51(2) . ?
C11 H11A 0.9500 . ?
C12 C41 1.53(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.33(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.40(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.42(2) . ?
C16 C19 1.49(2) . ?
C17 C18 1.38(2) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C20 C21 1.33(2) . ?
C20 C25 1.37(2) . ?
C21 C22 1.41(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.43(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.35(2) . ?
C23 C26 1.59(2) . ?
C24 C25 1.34(2) . ?
C24 H24A 0.9500 . ?
C25 C27 1.53(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.39(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.31(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.42(3) . ?
C30 C33 1.56(3) . ?
C31 C32 1.33(3) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C34 C39 1.31(3) . ?
C34 C35 1.39(3) . ?
C35 C36 1.35(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.44(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.44(3) . ?
C37 C40 1.55(3) . ?
C38 C39 1.37(3) . ?
C38 H38A 0.9500 . ?
C39 C41 1.52(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
I3 C42 2.029(4) . ?
I4 I5' 2.20(3) 12_546 ?
I4 C42 2.300(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
I5 C43 2.462(5) . ?
I5' I4 2.20(3) 11_666 ?
I5' C43 2.380(4) . ?
I6 C43 2.442(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C44 I8 1.841(5) . ?
C44 I7 2.471(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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
N3 Cd1 N2 85.7(5) 12_545 12_546 ?
N3 Cd1 N1 77.8(5) 12_545 . ?
N2 Cd1 N1 162.3(4) 12_546 . ?
N3 Cd1 I2 108.0(5) 12_545 . ?
N2 Cd1 I2 97.1(4) 12_546 . ?
N1 Cd1 I2 94.0(3) . . ?
N3 Cd1 I1 111.8(5) 12_545 . ?
N2 Cd1 I1 93.1(4) 12_546 . ?
N1 Cd1 I1 87.2(4) . . ?
I2 Cd1 I1 139.53(6) . . ?
C6 O2 C7 122.4(14) . . ?
C20 O4 C19 119.6(13) . . ?
C33 O6 C34 111.9(16) . . ?
C5 N1 C1 122.0(15) . . ?
C5 N1 Cd1 126.7(11) . . ?
C1 N1 Cd1 111.3(12) . . ?
C18 N2 C14 116.9(16) . . ?
C18 N2 Cd1 122.2(13) . 11_666 ?
C14 N2 Cd1 120.5(13) . 11_666 ?
C28 N3 C32 123.6(18) . . ?
C28 N3 Cd1 118.5(13) . 11_665 ?
C32 N3 Cd1 117.6(16) . 11_665 ?
N1 C1 C2 118.0(18) . . ?
N1 C1 H1A 121.0 . . ?
C2 C1 H1A 121.0 . . ?
C3 C2 C1 120.7(16) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 121.7(16) . . ?
C4 C3 C6 117.5(16) . . ?
C2 C3 C6 120.7(15) . . ?
C3 C4 C5 115.7(17) . . ?
C3 C4 H4A 122.1 . . ?
C5 C4 H4A 122.1 . . ?
N1 C5 C4 121.8(15) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
O1 C6 O2 120.4(19) . . ?
O1 C6 C3 126.8(18) . . ?
O2 C6 C3 112.7(16) . . ?
O2 C7 C12 115.4(13) . . ?
O2 C7 C8 118.3(14) . . ?
C12 C7 C8 126.2(14) . . ?
C7 C8 C9 115.8(14) . . ?
C7 C8 C27 120.5(14) . . ?
C9 C8 C27 123.7(15) . . ?
C10 C9 C8 121.0(15) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C11 C10 C9 121.9(15) . . ?
C11 C10 C13 117.8(16) . . ?
C9 C10 C13 120.1(15) . . ?
C10 C11 C12 121.7(17) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C7 C12 C11 113.3(16) . . ?
C7 C12 C41 126.7(14) . . ?
C11 C12 C41 119.9(16) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 121.4(17) . . ?
C15 C14 H14A 119.3 . . ?
N2 C14 H14A 119.3 . . ?
C14 C15 C16 121.0(15) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C17 117.0(16) . . ?
C15 C16 C19 128.0(16) . . ?
C17 C16 C19 115.0(18) . . ?
C18 C17 C16 116.9(19) . . ?
C18 C17 H17A 121.5 . . ?
C16 C17 H17A 121.5 . . ?
N2 C18 C17 126.7(18) . . ?
N2 C18 H18A 116.7 . . ?
C17 C18 H18A 116.7 . . ?
O3 C19 O4 125.9(16) . . ?
O3 C19 C16 126.6(17) . . ?
O4 C19 C16 107.4(16) . . ?
C21 C20 C25 122.4(16) . . ?
C21 C20 O4 119.7(17) . . ?
C25 C20 O4 117.8(15) . . ?
C20 C21 C22 118.8(17) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
C21 C22 C23 118.4(17) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C24 C23 C22 118.3(16) . . ?
C24 C23 C26 124.6(18) . . ?
C22 C23 C26 116.7(17) . . ?
C25 C24 C23 122.4(16) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
C24 C25 C20 119.4(15) . . ?
C24 C25 C27 121.5(14) . . ?
C20 C25 C27 119.0(15) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C25 118.1(14) . . ?
C8 C27 H27A 107.8 . . ?
C25 C27 H27A 107.8 . . ?
C8 C27 H27B 107.8 . . ?
C25 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
N3 C28 C29 116.1(19) . . ?
N3 C28 H28A 122.0 . . ?
C29 C28 H28A 122.0 . . ?
C30 C29 C28 125(2) . . ?
C30 C29 H29A 117.6 . . ?
C28 C29 H29A 117.6 . . ?
C29 C30 C31 116(3) . . ?
C29 C30 C33 118(2) . . ?
C31 C30 C33 126(2) . . ?
C32 C31 C30 119(2) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 N3 120(2) . . ?
C31 C32 H32A 120.1 . . ?
N3 C32 H32A 120.1 . . ?
O5 C33 O6 129(2) . . ?
O5 C33 C30 122(2) . . ?
O6 C33 C30 109(2) . . ?
C39 C34 C35 123(2) . . ?
C39 C34 O6 123.9(19) . . ?
C35 C34 O6 113(2) . . ?
C36 C35 C34 122(3) . . ?
C36 C35 H35A 118.9 . . ?
C34 C35 H35A 118.9 . . ?
C35 C36 C37 116(2) . . ?
C35 C36 H36A 122.2 . . ?
C37 C36 H36A 122.2 . . ?
C38 C37 C36 121(2) . . ?
C38 C37 C40 120(3) . . ?
C36 C37 C40 119(3) . . ?
C39 C38 C37 118(2) . . ?
C39 C38 H38A 121.2 . . ?
C37 C38 H38A 121.2 . . ?
C34 C39 C38 121(2) . . ?
C34 C39 C41 121.4(18) . . ?
C38 C39 C41 118(2) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 C12 113.7(15) . . ?
C39 C41 H41A 108.8 . . ?
C12 C41 H41A 108.8 . . ?
C39 C41 H41B 108.8 . . ?
C12 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
I5' I4 C42 159.6(17) 12_546 . ?
I3 C42 I4 108.5(3) . . ?
I3 C42 H42A 110.0 . . ?
I4 C42 H42A 110.0 . . ?
I3 C42 H42B 110.0 . . ?
I4 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
I4 I5' C43 110.3(11) 11_666 . ?
I5' C43 I6 128.2(12) . . ?
I6 C43 I5 169.8(17) . . ?
I6 C43 H43A 93.2 . . ?
I5 C43 H43A 93.2 . . ?
I6 C43 H43B 93.2 . . ?
I5 C43 H43B 93.2 . . ?
H43A C43 H43B 103.0 . . ?
I5' C43 H43C 105.3 . . ?
I6 C43 H43C 105.3 . . ?
I5' C43 H43D 105.3 . . ?
I6 C43 H43D 105.3 . . ?
H43C C43 H43D 106.0 . . ?
I8 C44 I7 146(2) . . ?
I8 C44 H44A 100.4 . . ?
I7 C44 H44A 100.4 . . ?
I8 C44 H44B 100.4 . . ?
I7 C44 H44B 100.4 . . ?
H44A C44 H44B 104.3 . . ?

_refine_diff_density_max         3.186
_refine_diff_density_min         -7.065
_refine_diff_density_rms         0.315

_vrf_PLAT972_nth                 
;
PROBLEM: Check Calcd Residual Density  0.05A From      I8      -6.36 eA-3  
RESPONSE: The peak can be attributed to ghosts of the heavy I8 atom, 
because the large positive difference Fourier peaks are located 
at relatively short distance (0.05 A) from the I atom.
;

####################################################################### 
# 
# 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_nth
_database_code_depnum_ccdc_archive 'CCDC 1430651'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-12-23 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         ?
_chemical_formula_sum            'C41 H33 Cd I2 N3 O6'
_chemical_formula_weight         1029.90

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'
Cd Cd -0.8075 1.2024 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

_cell_length_a                   54.8819(11)
_cell_length_b                   54.8819(11)
_cell_length_c                   8.8759(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     23152.7(11)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7502
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.68

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             9036
_exptl_transmission_factor_min   0.664
_exptl_transmission_factor_max   0.729
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.663
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42396
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.742
_diffrn_reflns_theta_max         25.998
_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             10102
_reflns_number_gt                4949
_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)+(0.0675P)²] 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         10102
_refine_ls_number_parameters     478
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.885
_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
Cd1 Cd 0.11382(2) 0.28223(2) 0.60865(6) 0.05207(19) Uani 1 1 d . . . . .
I1 I 0.08952(2) 0.25157(2) 0.86439(6) 0.0800(2) Uani 1 1 d . . . . .
I2 I 0.12428(2) 0.33196(2) 0.47984(5) 0.06088(19) Uani 1 1 d . . . . .
O1 O -0.02598(11) 0.21969(11) 0.2094(5) 0.0580(14) Uani 1 1 d . . . . .
O2 O 0.00670(9) 0.23563(9) 0.0235(4) 0.0409(11) Uani 1 1 d . . . . .
O3 O -0.08544(12) 0.26699(11) 0.2656(5) 0.0689(16) Uani 1 1 d . . . . .
O4 O -0.06961(9) 0.25172(9) 0.0717(5) 0.0440(12) Uani 1 1 d . . . . .
O5 O -0.0614(2) 0.1164(2) -0.1220(11) 0.165(4) Uani 1 1 d D . . . .
O6 O -0.06591(15) 0.15098(12) -0.0143(7) 0.096(2) Uani 1 1 d D . . . .
N1 N 0.06879(13) 0.25861(14) 0.4620(6) 0.0564(17) Uani 1 1 d . . . . .
N2 N -0.13767(13) 0.16179(13) 0.3142(6) 0.0521(16) Uani 1 1 d . . . . .
N3 N -0.13268(14) 0.12327(13) -0.4347(7) 0.0569(17) Uani 1 1 d . . . . .
C1 C 0.04275(17) 0.24148(16) 0.5100(8) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.0401 0.2352 0.6116 0.063 Uiso 1 1 calc R U . . .
C2 C 0.01923(15) 0.23232(16) 0.4194(8) 0.053(2) Uani 1 1 d . . . . .
H2A H 0.0009 0.2204 0.4586 0.064 Uiso 1 1 calc R U . . .
C3 C 0.02305(14) 0.24100(14) 0.2683(7) 0.0388(16) Uani 1 1 d . . . . .
C4 C 0.04968(15) 0.25793(16) 0.2169(7) 0.0500(19) Uani 1 1 d . . . . .
H4A H 0.0530 0.2639 0.1148 0.060 Uiso 1 1 calc R U . . .
C5 C 0.07169(17) 0.26621(19) 0.3165(9) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.0902 0.2781 0.2796 0.085 Uiso 1 1 calc R U . . .
C6 C -0.00161(18) 0.23060(16) 0.1691(8) 0.0484(19) Uani 1 1 d . . . . .
C7 C -0.01381(13) 0.22690(14) -0.0897(7) 0.0380(17) Uani 1 1 d . . . . .
C8 C -0.01933(14) 0.20304(15) -0.1694(8) 0.0447(18) Uani 1 1 d . . . . .
C9 C -0.03694(15) 0.19641(15) -0.2931(8) 0.051(2) Uani 1 1 d . . . . .
H9A H -0.0410 0.1803 -0.3518 0.062 Uiso 1 1 calc R U . . .
C10 C -0.04899(14) 0.21299(15) -0.3341(7) 0.0440(17) Uani 1 1 d . . . . .
C11 C -0.04292(13) 0.23596(15) -0.2472(7) 0.0418(17) Uani 1 1 d . . . . .
H11A H -0.0514 0.2469 -0.2721 0.050 Uiso 1 1 calc R U . . .
C12 C -0.02507(13) 0.24388(14) -0.1252(6) 0.0368(16) Uani 1 1 d . . . . .
C13 C -0.06784(15) 0.20540(16) -0.4710(7) 0.056(2) Uani 1 1 d . . . . .
H13A H -0.0696 0.1884 -0.5180 0.067 Uiso 1 1 calc R U . . .
H13B H -0.0865 0.2019 -0.4403 0.067 Uiso 1 1 calc R U . . .
H13C H -0.0596 0.2210 -0.5434 0.067 Uiso 1 1 calc R U . . .
C14 C -0.14128(17) 0.18227(17) 0.3686(8) 0.058(2) Uani 1 1 d . . . . .
H14A H -0.1567 0.1771 0.4348 0.070 Uiso 1 1 calc R U . . .
C15 C -0.12448(16) 0.21031(16) 0.3369(8) 0.056(2) Uani 1 1 d . . . . .
H15A H -0.1278 0.2241 0.3815 0.068 Uiso 1 1 calc R U . . .
C16 C -0.10195(16) 0.21796(16) 0.2352(7) 0.0495(19) Uani 1 1 d . . . . .
C17 C -0.09766(14) 0.19731(15) 0.1777(7) 0.0446(18) Uani 1 1 d . . . . .
H17A H -0.0825 0.2017 0.1110 0.053 Uiso 1 1 calc R U . . .
C18 C -0.11620(16) 0.16956(16) 0.2196(8) 0.0494(19) Uani 1 1 d . . . . .
H18A H -0.1133 0.1553 0.1780 0.059 Uiso 1 1 calc R U . . .
C19 C -0.08514(16) 0.24792(16) 0.1963(8) 0.0497(19) Uani 1 1 d . . . . .
C20 C -0.05723(15) 0.27749(14) -0.0058(7) 0.0438(18) Uani 1 1 d . . . . .
C21 C -0.03069(14) 0.28643(14) -0.0696(6) 0.0342(16) Uani 1 1 d . . . . .
C22 C -0.01992(15) 0.31075(15) -0.1567(7) 0.0435(17) Uani 1 1 d . . . . .
H22A H -0.0022 0.3171 -0.2042 0.052 Uiso 1 1 calc R U . . .
C23 C -0.03301(16) 0.32597(15) -0.1784(7) 0.0448(18) Uani 1 1 d . . . . .
C24 C -0.05960(15) 0.31589(14) -0.1139(7) 0.0441(18) Uani 1 1 d . . . . .
H24A H -0.0695 0.3258 -0.1291 0.053 Uiso 1 1 calc R U . . .
C25 C -0.07146(14) 0.29179(14) -0.0290(7) 0.0408(17) Uani 1 1 d . . . . .
H25A H -0.0896 0.2850 0.0140 0.049 Uiso 1 1 calc R U . . .
C26 C -0.01924(18) 0.35323(16) -0.2649(9) 0.065(2) Uani 1 1 d . . . . .
H26A H -0.0319 0.3610 -0.2682 0.077 Uiso 1 1 calc R U . . .
H26B H -0.0016 0.3667 -0.2151 0.077 Uiso 1 1 calc R U . . .
H26C H -0.0152 0.3498 -0.3678 0.077 Uiso 1 1 calc R U . . .
C27 C -0.01535(14) 0.27139(13) -0.0367(7) 0.0368(16) Uani 1 1 d . . . . .
H27A H -0.0171 0.2670 0.0722 0.044 Uiso 1 1 calc R U . . .
H27B H 0.0049 0.2842 -0.0580 0.044 Uiso 1 1 calc R U . . .
C28 C -0.12719(18) 0.13986(18) -0.3225(9) 0.070(2) Uani 1 1 d . . . . .
H28A H -0.1372 0.1498 -0.3131 0.085 Uiso 1 1 calc R U . . .
C29 C -0.1067(2) 0.1441(2) -0.2107(9) 0.080(3) Uani 1 1 d . . . . .
H29A H -0.1026 0.1566 -0.1285 0.096 Uiso 1 1 calc R U . . .
C30 C -0.09336(18) 0.1289(2) -0.2296(11) 0.079(3) Uani 1 1 d D . . . .
C31 C -0.0992(2) 0.1112(2) -0.3441(13) 0.098(3) Uani 1 1 d . . . . .
H31A H -0.0904 0.1001 -0.3558 0.118 Uiso 1 1 calc R U . . .
C32 C -0.1187(2) 0.1101(2) -0.4433(10) 0.087(3) Uani 1 1 d . . . . .
H32A H -0.1224 0.0983 -0.5287 0.104 Uiso 1 1 calc R U . . .
C33 C -0.0696(2) 0.1330(2) -0.1136(10) 0.118(5) Uani 1 1 d D . . . .
C34 C -0.0412(3) 0.1556(2) 0.0812(15) 0.120(5) Uani 1 1 d . . . . .
C35 C -0.0145(3) 0.1723(2) 0.0303(14) 0.094(4) Uani 1 1 d . . . . .
C36 C 0.0092(2) 0.1783(2) 0.1285(11) 0.114(4) Uani 1 1 d D . . . .
H36A H 0.0283 0.1895 0.0971 0.137 Uiso 1 1 calc R U . . .
C37 C 0.0016(2) 0.1657(2) 0.2781(11) 0.123(4) Uani 1 1 d D U . . .
C38 C -0.0283(2) 0.1496(2) 0.3291(12) 0.137(5) Uani 1 1 d D . . . .
H38A H -0.0327 0.1426 0.4291 0.164 Uiso 1 1 calc R U . . .
C39 C -0.0499(3) 0.1450(3) 0.2293(13) 0.142(6) Uani 1 1 d . . . . .
H39A H -0.0691 0.1353 0.2586 0.170 Uiso 1 1 calc R U . . .
C40 C 0.0249(3) 0.1717(2) 0.3891(14) 0.150(6) Uani 1 1 d D . . . .
H40A H 0.0167 0.1620 0.4842 0.180 Uiso 1 1 calc R U . . .
H40B H 0.0370 0.1650 0.3477 0.180 Uiso 1 1 calc R U . . .
H40C H 0.0360 0.1920 0.4074 0.180 Uiso 1 1 calc R U . . .
C41 C -0.0067(2) 0.1854(2) -0.1233(10) 0.078(3) Uani 1 1 d . . . . .
H41A H -0.0122 0.1702 -0.1984 0.094 Uiso 1 1 calc R U . . .
H41B H 0.0141 0.1974 -0.1280 0.094 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
Cd1 N3 2.341(6) 11 ?
Cd1 N2 2.410(6) 11_556 ?
Cd1 N1 2.506(6) . ?
Cd1 I2 2.7420(8) . ?
Cd1 I1 2.7421(8) . ?
O1 C6 1.215(8) . ?
O2 C6 1.352(8) . ?
O2 C7 1.403(7) . ?
O3 C19 1.221(8) . ?
O4 C19 1.347(8) . ?
O4 C20 1.405(8) . ?
O5 C33 1.203(5) . ?
O6 C33 1.262(3) . ?
O6 C34 1.507(12) . ?
N1 C1 1.329(9) . ?
N1 C5 1.342(9) . ?
N2 C14 1.326(9) . ?
N2 C18 1.331(9) . ?
N2 Cd1 2.410(6) 12_556 ?
N3 C28 1.280(9) . ?
N3 C32 1.293(12) . ?
N3 Cd1 2.341(6) 12 ?
C1 C2 1.385(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.403(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.360(9) . ?
C3 C6 1.470(9) . ?
C4 C5 1.377(10) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C8 1.382(9) . ?
C7 C12 1.388(9) . ?
C8 C9 1.385(9) . ?
C8 C41 1.502(10) . ?
C9 C10 1.414(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.370(9) . ?
C10 C13 1.513(9) . ?
C11 C12 1.377(8) . ?
C11 H11A 0.9500 . ?
C12 C27 1.541(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.371(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.414(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(10) . ?
C16 C19 1.469(10) . ?
C17 C18 1.394(10) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C20 C25 1.371(9) . ?
C20 C21 1.403(9) . ?
C21 C22 1.393(9) . ?
C21 C27 1.474(9) . ?
C22 C23 1.361(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(9) . ?
C23 C26 1.506(9) . ?
C24 C25 1.372(9) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.430(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.366(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.329(13) . ?
C30 C33 1.589(4) . ?
C31 C32 1.363(13) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C34 C35 1.363(16) . ?
C34 C39 1.420(16) . ?
C35 C36 1.461(12) . ?
C35 C41 1.501(14) . ?
C36 C37 1.458(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.493(4) . ?
C37 C40 1.515(4) . ?
C38 C39 1.394(14) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
N3 Cd1 N2 83.9(2) 11 11_556 ?
N3 Cd1 N1 78.7(2) 11 . ?
N2 Cd1 N1 162.21(19) 11_556 . ?
N3 Cd1 I2 109.74(19) 11 . ?
N2 Cd1 I2 94.81(18) 11_556 . ?
N1 Cd1 I2 87.71(16) . . ?
N3 Cd1 I1 110.9(2) 11 . ?
N2 Cd1 I1 96.10(16) 11_556 . ?
N1 Cd1 I1 93.51(15) . . ?
I2 Cd1 I1 138.73(3) . . ?
C6 O2 C7 119.0(5) . . ?
C19 O4 C20 120.5(6) . . ?
C33 O6 C34 107.6(8) . . ?
C1 N1 C5 116.6(6) . . ?
C1 N1 Cd1 129.3(5) . . ?
C5 N1 Cd1 114.0(5) . . ?
C14 N2 C18 116.2(6) . . ?
C14 N2 Cd1 120.2(5) . 12_556 ?
C18 N2 Cd1 123.6(5) . 12_556 ?
C28 N3 C32 116.7(8) . . ?
C28 N3 Cd1 123.0(6) . 12 ?
C32 N3 Cd1 120.2(6) . 12 ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 118.6(7) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 C6 122.0(6) . . ?
C2 C3 C6 119.3(6) . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 124.5(7) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
O1 C6 O2 123.9(6) . . ?
O1 C6 C3 126.0(6) . . ?
O2 C6 C3 110.0(7) . . ?
C8 C7 C12 124.1(6) . . ?
C8 C7 O2 116.7(6) . . ?
C12 C7 O2 118.9(6) . . ?
C7 C8 C9 116.6(6) . . ?
C7 C8 C41 121.1(6) . . ?
C9 C8 C41 122.2(7) . . ?
C8 C9 C10 121.6(6) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C11 C10 C9 118.1(6) . . ?
C11 C10 C13 121.6(7) . . ?
C9 C10 C13 120.3(6) . . ?
C10 C11 C12 122.7(7) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C11 C12 C7 116.9(6) . . ?
C11 C12 C27 123.6(6) . . ?
C7 C12 C27 119.4(5) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 125.1(7) . . ?
N2 C14 H14A 117.4 . . ?
C15 C14 H14A 117.4 . . ?
C14 C15 C16 117.5(7) . . ?
C14 C15 H15A 121.3 . . ?
C16 C15 H15A 121.3 . . ?
C17 C16 C15 118.7(7) . . ?
C17 C16 C19 124.6(7) . . ?
C15 C16 C19 116.7(7) . . ?
C16 C17 C18 118.2(7) . . ?
C16 C17 H17A 120.9 . . ?
C18 C17 H17A 120.9 . . ?
N2 C18 C17 124.3(7) . . ?
N2 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
O3 C19 O4 124.0(6) . . ?
O3 C19 C16 124.8(7) . . ?
O4 C19 C16 111.2(7) . . ?
C25 C20 C21 121.9(6) . . ?
C25 C20 O4 121.5(6) . . ?
C21 C20 O4 116.4(6) . . ?
C22 C21 C20 115.4(6) . . ?
C22 C21 C27 124.0(6) . . ?
C20 C21 C27 120.6(6) . . ?
C23 C22 C21 124.4(7) . . ?
C23 C22 H22A 117.8 . . ?
C21 C22 H22A 117.8 . . ?
C22 C23 C24 117.8(6) . . ?
C22 C23 C26 121.7(7) . . ?
C24 C23 C26 120.5(7) . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C20 C25 C24 120.2(7) . . ?
C20 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C12 115.7(5) . . ?
C21 C27 H27A 108.4 . . ?
C12 C27 H27A 108.4 . . ?
C21 C27 H27B 108.4 . . ?
C12 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
N3 C28 C29 122.8(9) . . ?
N3 C28 H28A 118.6 . . ?
C29 C28 H28A 118.6 . . ?
C30 C29 C28 115.7(8) . . ?
C30 C29 H29A 122.2 . . ?
C28 C29 H29A 122.2 . . ?
C31 C30 C29 122.2(8) . . ?
C31 C30 C33 118.7(10) . . ?
C29 C30 C33 119.1(9) . . ?
C30 C31 C32 115.0(11) . . ?
C30 C31 H31A 122.5 . . ?
C32 C31 H31A 122.5 . . ?
N3 C32 C31 127.6(10) . . ?
N3 C32 H32A 116.2 . . ?
C31 C32 H32A 116.2 . . ?
O5 C33 O6 131.5(8) . . ?
O5 C33 C30 116.4(8) . . ?
O6 C33 C30 111.2(7) . . ?
C35 C34 C39 127.5(10) . . ?
C35 C34 O6 120.2(10) . . ?
C39 C34 O6 111.4(12) . . ?
C34 C35 C36 119.5(11) . . ?
C34 C35 C41 125.2(9) . . ?
C36 C35 C41 115.3(11) . . ?
C37 C36 C35 115.0(9) . . ?
C37 C36 H36A 122.5 . . ?
C35 C36 H36A 122.5 . . ?
C36 C37 C38 121.9(8) . . ?
C36 C37 C40 118.5(10) . . ?
C38 C37 C40 119.3(10) . . ?
C39 C38 C37 119.7(9) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C34 115.8(11) . . ?
C38 C39 H39A 122.1 . . ?
C34 C39 H39A 122.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 C8 116.3(7) . . ?
C35 C41 H41A 108.2 . . ?
C8 C41 H41A 108.2 . . ?
C35 C41 H41B 108.2 . . ?
C8 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.155

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 2040 1201 ' '
2 0.012 0.413 0.941 15 0 ' '
3 0.067 0.321 0.274 15 0 ' '
4 0.080 0.734 0.392 15 0 ' '
5 0.333 0.667 0.609 2048 1201 ' '
6 0.253 0.933 0.274 15 0 ' '
7 0.266 0.346 0.392 15 0 ' '
8 0.321 0.254 0.726 15 0 ' '
9 0.346 0.080 0.607 15 0 ' '
10 0.401 0.988 0.941 15 0 ' '
11 0.413 0.401 0.059 15 0 ' '
12 0.667 0.333 0.275 2048 1201 ' '
13 0.587 0.599 0.941 15 0 ' '
14 0.599 0.012 0.059 15 0 ' '
15 0.654 0.920 0.392 15 0 ' '
16 0.679 0.746 0.274 15 0 ' '
17 0.734 0.654 0.608 15 0 ' '
18 0.746 0.067 0.726 15 0 ' '
19 0.920 0.266 0.607 16 0 ' '
20 0.933 0.679 0.726 15 0 ' '
21 0.988 0.587 0.059 15 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

