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

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

data_1_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1563792'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H18 Cd2 N6 O11'
_chemical_formula_weight         911.36

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'
Cd Cd -0.8075 1.2024 '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                   16.830(3)
_cell_length_b                   18.059(4)
_cell_length_c                   15.756(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.82(3)
_cell_angle_gamma                90
_cell_volume                     4732.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27909
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.950
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44550
_diffrn_reflns_av_unetI/netI     0.1785
_diffrn_reflns_av_R_equivalents  0.1792
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10729
_reflns_number_gt                5491
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0893P)²+15.8012P] 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         10729
_refine_ls_number_parameters     478
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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
N4 N 0.8667(5) 0.3497(4) 0.6341(5) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.8330(7) 0.3035(6) 0.6854(7) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.861598 0.263150 0.710902 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7548(7) 0.3172(6) 0.6997(8) 0.079(4) Uani 1 1 d . . . . .
H27 H 0.730879 0.285917 0.735330 0.095 Uiso 1 1 calc R U . . .
C22 C 0.7130(7) 0.3761(6) 0.6619(8) 0.073(4) Uani 1 1 d . . . . .
H22 H 0.659852 0.383647 0.669375 0.088 Uiso 1 1 calc R U . . .
C16 C 0.8264(6) 0.4079(5) 0.5976(6) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.850581 0.438165 0.561216 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7497(6) 0.4243(5) 0.6126(6) 0.047(3) Uani 1 1 d . . . . .
C25 C 0.7065(6) 0.4928(6) 0.5756(6) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.6319(5) 0.5029(5) 0.5930(5) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.9467(6) 0.8697(4) 0.2394(5) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.9045(5) 0.8065(4) 0.2033(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.8216(6) 0.8033(5) 0.1883(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.795914 0.762379 0.160681 0.044 Uiso 1 1 calc R U . . .
C4 C 1.0740(6) 0.8803(4) 0.1735(5) 0.037(2) Uani 1 1 d . . . . .
C5 C 1.0479(6) 0.8636(5) 0.4078(5) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.9518(6) 0.7385(4) 0.1840(6) 0.036(2) Uani 1 1 d . . . . .
C7 C 1.0347(5) 0.8752(4) 0.2467(5) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.8979(6) 0.9292(5) 0.2655(5) 0.040(2) Uani 1 1 d . . . . .
C9 C 1.0835(6) 0.8758(5) 0.3276(5) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.8269(6) 0.6486(5) 0.4489(6) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.849886 0.602033 0.459717 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8144(6) 0.9219(5) 0.2524(5) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.783770 0.960048 0.270245 0.052 Uiso 1 1 calc R U . . .
C12 C 1.1578(6) 0.8862(6) 0.1842(6) 0.050(3) Uani 1 1 d . . . . .
H12 H 1.183049 0.887836 0.135727 0.060 Uiso 1 1 calc R U . . .
C13 C 1.0294(6) 0.8824(5) 0.0826(5) 0.035(2) Uani 1 1 d . . . . .
C14 C 0.8371(7) 0.7683(6) 0.4043(7) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.866595 0.805355 0.382500 0.071 Uiso 1 1 calc R U . . .
C15 C 1.1660(7) 0.8851(5) 0.3347(6) 0.052(3) Uani 1 1 d . . . . .
H15 H 1.196750 0.888373 0.388866 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9346(7) 0.9978(5) 0.3084(5) 0.042(2) Uani 1 1 d . . . . .
C19 C 0.7076(6) 0.6022(5) 0.5074(6) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.5150(7) 0.5815(8) 0.5756(7) 0.069(3) Uani 1 1 d . . . . .
C21 C 0.7508(6) 0.6603(5) 0.4669(6) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.7179(7) 0.7303(6) 0.4535(8) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.666469 0.740069 0.465319 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7758(6) 0.8616(5) 0.2148(6) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.719993 0.858964 0.206619 0.056 Uiso 1 1 calc R U . . .
C28 C 1.2034(6) 0.8896(6) 0.2625(6) 0.055(3) Uani 1 1 d . . . . .
H28 H 1.258881 0.894941 0.267767 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5966(6) 0.5657(7) 0.5637(7) 0.056(3) Uani 1 1 d . . . . .
C30 C 0.3959(7) 0.5467(10) 0.6337(9) 0.098(5) Uani 1 1 d . . . . .
H30 H 0.367290 0.513292 0.662313 0.118 Uiso 1 1 calc R U . . .
C31 C 0.4713(7) 0.5319(9) 0.6192(9) 0.092(4) Uani 1 1 d . . . . .
H31 H 0.495137 0.487298 0.638763 0.110 Uiso 1 1 calc R U . . .
C32 C 0.7622(7) 0.7851(6) 0.4225(7) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.741686 0.832821 0.414069 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4748(7) 0.6454(9) 0.5514(10) 0.104(5) Uani 1 1 d . . . . .
H33 H 0.501699 0.679495 0.521906 0.125 Uiso 1 1 calc R U . . .
N6 N 0.3990(8) 0.6651(9) 0.5655(11) 0.138(6) Uani 1 1 d . . . . .
C35 C 0.3650(11) 0.6101(11) 0.6056(12) 0.113(6) Uani 1 1 d . U . . .
H35 H 0.312355 0.618534 0.614332 0.136 Uiso 1 1 calc R U . . .
Cd1 Cd 1.00110(4) 0.67969(3) 0.39238(4) 0.0347(2) Uani 1 1 d . . . . .
Cd3 Cd 1.01742(5) 0.62188(4) 0.08940(4) 0.0460(2) Uani 1 1 d . . . . .
N1 N 0.8696(5) 0.7013(4) 0.4164(5) 0.0420(19) Uani 1 1 d . . . . .
N2 N 0.6335(5) 0.6180(5) 0.5207(6) 0.057(2) Uani 1 1 d . . . . .
N3 N 0.7463(4) 0.5387(4) 0.5306(5) 0.0433(19) Uani 1 1 d . . . . .
O1 O 0.9393(4) 0.7176(3) 0.1061(4) 0.0458(17) Uani 1 1 d . . . . .
O2 O 0.9908(4) 0.7033(3) 0.2436(3) 0.0407(16) Uani 1 1 d . . . . .
O3 O 1.0552(4) 0.8358(3) 0.0325(4) 0.0460(17) Uani 1 1 d . . . . .
O4 O 0.9776(4) 0.9284(4) 0.0616(4) 0.0524(18) Uani 1 1 d . . . . .
O5 O 0.9992(4) 1.0254(3) 0.2957(4) 0.0527(18) Uani 1 1 d . . . . .
O6 O 0.8938(5) 1.0274(4) 0.3610(5) 0.071(2) Uani 1 1 d . . . . .
O7 O 1.0615(5) 0.9132(3) 0.4639(4) 0.059(2) Uani 1 1 d . . . . .
O8 O 1.0117(4) 0.8055(3) 0.4197(4) 0.0432(16) Uani 1 1 d . . . . .
O9 O 0.8972(4) 0.5579(4) 0.0285(5) 0.064(2) Uani 1 1 d . . . . .
O10 O 1.1230(4) 0.7073(4) 0.1033(4) 0.0551(19) Uani 1 1 d . . . . .
O11 O 0.9636(4) 0.5603(3) 0.3586(4) 0.0431(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C16 1.332(11) . ?
N4 C24 1.346(12) . ?
N4 Cd1 2.385(8) 3_766 ?
C24 C27 1.393(15) . ?
C24 H24 0.9300 . ?
C27 C22 1.360(14) . ?
C27 H27 0.9300 . ?
C22 C17 1.375(13) . ?
C22 H22 0.9300 . ?
C16 C17 1.380(13) . ?
C16 H16 0.9300 . ?
C17 C25 1.505(13) . ?
C25 N3 1.336(12) . ?
C25 N5 1.339(11) . ?
N5 C29 1.329(13) . ?
C1 C2 1.417(11) . ?
C1 C8 1.449(12) . ?
C1 C7 1.472(12) . ?
C2 C3 1.381(12) . ?
C2 C6 1.519(11) . ?
C3 C26 1.405(12) . ?
C3 H3 0.9300 . ?
C4 C12 1.400(13) . ?
C4 C7 1.417(11) . ?
C4 C13 1.513(12) . ?
C5 O8 1.242(10) . ?
C5 O7 1.254(9) . ?
C5 C9 1.495(12) . ?
C6 O2 1.236(10) . ?
C6 O1 1.270(10) . ?
C7 C9 1.407(12) . ?
C8 C11 1.396(13) . ?
C8 C18 1.499(12) . ?
C9 C15 1.385(13) . ?
C10 N1 1.342(11) . ?
C10 C21 1.369(13) . ?
C10 H10 0.9300 . ?
C11 C26 1.355(13) . ?
C11 H11 0.9300 . ?
C12 C28 1.349(13) . ?
C12 H12 0.9300 . ?
C13 O4 1.213(11) . ?
C13 O3 1.275(10) . ?
C14 N1 1.329(12) . ?
C14 C32 1.370(14) . ?
C14 H14 0.9300 . ?
C15 C28 1.385(14) . ?
C15 H15 0.9300 . ?
C18 O5 1.240(11) . ?
C18 O6 1.273(11) . ?
C19 N2 1.326(12) . ?
C19 N3 1.341(11) . ?
C19 C21 1.477(13) . ?
C20 C33 1.362(17) . ?
C20 C31 1.403(16) . ?
C20 C29 1.442(14) . ?
C21 C23 1.383(13) . ?
C23 C32 1.373(14) . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C29 N2 1.367(13) . ?
C30 C35 1.31(2) . ?
C30 C31 1.351(16) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N6 1.375(16) . ?
C33 H33 0.9300 . ?
N6 C35 1.35(2) . ?
C35 H35 0.9300 . ?
Cd1 O3 2.272(6) 4_576 ?
Cd1 O11 2.287(5) . ?
Cd1 O8 2.315(5) . ?
Cd1 N1 2.334(8) . ?
Cd1 O2 2.363(5) . ?
Cd3 O1 2.212(6) . ?
Cd3 O7 2.305(6) 4_575 ?
Cd3 O6 2.323(7) 2_745 ?
Cd3 O10 2.338(7) . ?
Cd3 O9 2.398(7) . ?
Cd3 O5 2.558(6) 2_745 ?

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
C16 N4 C24 121.0(9) . . ?
C16 N4 Cd1 121.8(6) . 3_766 ?
C24 N4 Cd1 117.2(7) . 3_766 ?
N4 C24 C27 118.9(10) . . ?
N4 C24 H24 120.5 . . ?
C27 C24 H24 120.5 . . ?
C24 C27 C22 120.4(10) . . ?
C24 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C17 C22 C27 119.7(11) . . ?
C17 C22 H22 120.1 . . ?
C27 C22 H22 120.1 . . ?
N4 C16 C17 121.6(9) . . ?
N4 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C22 C17 C16 118.3(9) . . ?
C22 C17 C25 120.5(9) . . ?
C16 C17 C25 121.2(8) . . ?
N3 C25 N5 125.8(9) . . ?
N3 C25 C17 117.7(9) . . ?
N5 C25 C17 116.4(9) . . ?
C29 N5 C25 115.5(8) . . ?
C2 C1 C8 116.1(8) . . ?
C2 C1 C7 121.4(7) . . ?
C8 C1 C7 122.4(7) . . ?
C3 C2 C1 122.2(8) . . ?
C3 C2 C6 118.6(7) . . ?
C1 C2 C6 119.1(8) . . ?
C2 C3 C26 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C26 C3 H3 119.9 . . ?
C12 C4 C7 119.6(8) . . ?
C12 C4 C13 117.2(8) . . ?
C7 C4 C13 123.2(9) . . ?
O8 C5 O7 122.5(8) . . ?
O8 C5 C9 121.5(7) . . ?
O7 C5 C9 115.9(8) . . ?
O2 C6 O1 124.8(8) . . ?
O2 C6 C2 119.8(7) . . ?
O1 C6 C2 114.8(8) . . ?
C9 C7 C4 117.2(8) . . ?
C9 C7 C1 120.8(7) . . ?
C4 C7 C1 122.0(8) . . ?
C11 C8 C1 119.3(8) . . ?
C11 C8 C18 118.8(8) . . ?
C1 C8 C18 121.9(9) . . ?
C15 C9 C7 120.8(8) . . ?
C15 C9 C5 118.5(8) . . ?
C7 C9 C5 120.7(8) . . ?
N1 C10 C21 122.8(9) . . ?
N1 C10 H10 118.6 . . ?
C21 C10 H10 118.6 . . ?
C26 C11 C8 123.0(9) . . ?
C26 C11 H11 118.5 . . ?
C8 C11 H11 118.5 . . ?
C28 C12 C4 122.3(9) . . ?
C28 C12 H12 118.8 . . ?
C4 C12 H12 118.8 . . ?
O4 C13 O3 125.6(8) . . ?
O4 C13 C4 120.4(8) . . ?
O3 C13 C4 113.8(8) . . ?
N1 C14 C32 123.0(10) . . ?
N1 C14 H14 118.5 . . ?
C32 C14 H14 118.5 . . ?
C9 C15 C28 121.2(9) . . ?
C9 C15 H15 119.4 . . ?
C28 C15 H15 119.4 . . ?
O5 C18 O6 120.7(9) . . ?
O5 C18 C8 124.8(8) . . ?
O6 C18 C8 114.5(9) . . ?
N2 C19 N3 124.8(9) . . ?
N2 C19 C21 116.9(9) . . ?
N3 C19 C21 118.3(8) . . ?
C33 C20 C31 113.8(12) . . ?
C33 C20 C29 124.9(12) . . ?
C31 C20 C29 121.2(12) . . ?
C23 C21 C10 118.4(9) . . ?
C23 C21 C19 120.2(9) . . ?
C10 C21 C19 121.2(9) . . ?
C21 C23 C32 119.1(10) . . ?
C21 C23 H23 120.4 . . ?
C32 C23 H23 120.4 . . ?
C11 C26 C3 118.9(9) . . ?
C11 C26 H26 120.5 . . ?
C3 C26 H26 120.5 . . ?
C12 C28 C15 118.8(10) . . ?
C12 C28 H28 120.6 . . ?
C15 C28 H28 120.6 . . ?
N5 C29 N2 123.2(9) . . ?
N5 C29 C20 120.5(10) . . ?
N2 C29 C20 116.3(10) . . ?
C35 C30 C31 116.8(15) . . ?
C35 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C30 C31 C20 122.2(14) . . ?
C30 C31 H31 118.9 . . ?
C20 C31 H31 118.9 . . ?
C14 C32 C23 118.8(10) . . ?
C14 C32 H32 120.6 . . ?
C23 C32 H32 120.6 . . ?
C20 C33 N6 127.4(15) . . ?
C20 C33 H33 116.3 . . ?
N6 C33 H33 116.3 . . ?
C35 N6 C33 110.8(15) . . ?
N6 C35 C30 128.9(17) . . ?
N6 C35 H35 115.6 . . ?
C30 C35 H35 115.6 . . ?
O3 Cd1 O11 99.5(2) 4_576 . ?
O3 Cd1 O8 86.1(2) 4_576 . ?
O11 Cd1 O8 168.4(2) . . ?
O3 Cd1 N1 96.4(2) 4_576 . ?
O11 Cd1 N1 87.7(2) . . ?
O8 Cd1 N1 81.6(2) . . ?
O3 Cd1 O2 160.6(2) 4_576 . ?
O11 Cd1 O2 87.9(2) . . ?
O8 Cd1 O2 89.95(19) . . ?
N1 Cd1 O2 101.7(2) . . ?
O3 Cd1 N4 84.1(2) 4_576 3_766 ?
O11 Cd1 N4 88.9(2) . 3_766 ?
O8 Cd1 N4 101.8(2) . 3_766 ?
N1 Cd1 N4 176.7(3) . 3_766 ?
O2 Cd1 N4 78.2(2) . 3_766 ?
O1 Cd3 O7 126.3(2) . 4_575 ?
O1 Cd3 O6 153.8(2) . 2_745 ?
O7 Cd3 O6 79.1(2) 4_575 2_745 ?
O1 Cd3 O10 86.0(2) . . ?
O7 Cd3 O10 85.5(2) 4_575 . ?
O6 Cd3 O10 90.7(3) 2_745 . ?
O1 Cd3 O9 86.8(2) . . ?
O7 Cd3 O9 83.5(3) 4_575 . ?
O6 Cd3 O9 103.9(3) 2_745 . ?
O10 Cd3 O9 159.7(2) . . ?
O1 Cd3 O5 108.5(2) . 2_745 ?
O7 Cd3 O5 120.3(2) 4_575 2_745 ?
O6 Cd3 O5 52.9(2) 2_745 2_745 ?
O10 Cd3 O5 123.2(2) . 2_745 ?
O9 Cd3 O5 77.1(2) . 2_745 ?
C14 N1 C10 117.9(9) . . ?
C14 N1 Cd1 120.6(7) . . ?
C10 N1 Cd1 121.4(6) . . ?
C19 N2 C29 116.1(9) . . ?
C25 N3 C19 114.4(8) . . ?
C6 O1 Cd3 109.5(5) . . ?
C6 O2 Cd1 142.8(6) . . ?
C13 O3 Cd1 124.0(6) . 4_575 ?
C18 O5 Cd3 88.1(5) . 2_755 ?
C18 O6 Cd3 98.2(6) . 2_755 ?
C5 O7 Cd3 111.1(6) . 4_576 ?
C5 O8 Cd1 145.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N4 C24 C27 0.3(16) . . . . ?
Cd1 N4 C24 C27 -177.5(9) 3_766 . . . ?
N4 C24 C27 C22 0.4(19) . . . . ?
C24 C27 C22 C17 -3(2) . . . . ?
C24 N4 C16 C17 1.7(14) . . . . ?
Cd1 N4 C16 C17 179.4(7) 3_766 . . . ?
C27 C22 C17 C16 5.0(18) . . . . ?
C27 C22 C17 C25 -175.5(11) . . . . ?
N4 C16 C17 C22 -4.3(15) . . . . ?
N4 C16 C17 C25 176.1(9) . . . . ?
C22 C17 C25 N3 177.8(10) . . . . ?
C16 C17 C25 N3 -2.7(15) . . . . ?
C22 C17 C25 N5 -0.5(15) . . . . ?
C16 C17 C25 N5 179.1(9) . . . . ?
N3 C25 N5 C29 -1.7(15) . . . . ?
C17 C25 N5 C29 176.4(9) . . . . ?
C8 C1 C2 C3 4.1(11) . . . . ?
C7 C1 C2 C3 -173.6(7) . . . . ?
C8 C1 C2 C6 -173.0(7) . . . . ?
C7 C1 C2 C6 9.3(11) . . . . ?
C1 C2 C3 C26 -4.7(12) . . . . ?
C6 C2 C3 C26 172.4(8) . . . . ?
C3 C2 C6 O2 -111.2(10) . . . . ?
C1 C2 C6 O2 66.0(11) . . . . ?
C3 C2 C6 O1 60.7(10) . . . . ?
C1 C2 C6 O1 -122.1(8) . . . . ?
C12 C4 C7 C9 -0.5(12) . . . . ?
C13 C4 C7 C9 -178.3(8) . . . . ?
C12 C4 C7 C1 179.3(8) . . . . ?
C13 C4 C7 C1 1.5(12) . . . . ?
C2 C1 C7 C9 -113.3(9) . . . . ?
C8 C1 C7 C9 69.1(10) . . . . ?
C2 C1 C7 C4 66.8(10) . . . . ?
C8 C1 C7 C4 -110.8(9) . . . . ?
C2 C1 C8 C11 -1.3(11) . . . . ?
C7 C1 C8 C11 176.5(7) . . . . ?
C2 C1 C8 C18 177.1(7) . . . . ?
C7 C1 C8 C18 -5.1(12) . . . . ?
C4 C7 C9 C15 3.5(12) . . . . ?
C1 C7 C9 C15 -176.4(8) . . . . ?
C4 C7 C9 C5 -174.3(7) . . . . ?
C1 C7 C9 C5 5.9(12) . . . . ?
O8 C5 C9 C15 -117.8(10) . . . . ?
O7 C5 C9 C15 57.6(12) . . . . ?
O8 C5 C9 C7 60.0(13) . . . . ?
O7 C5 C9 C7 -124.6(10) . . . . ?
C1 C8 C11 C26 -1.1(13) . . . . ?
C18 C8 C11 C26 -179.5(8) . . . . ?
C7 C4 C12 C28 -2.1(14) . . . . ?
C13 C4 C12 C28 175.8(9) . . . . ?
C12 C4 C13 O4 -123.0(10) . . . . ?
C7 C4 C13 O4 54.8(12) . . . . ?
C12 C4 C13 O3 52.7(11) . . . . ?
C7 C4 C13 O3 -129.4(8) . . . . ?
C7 C9 C15 C28 -3.9(14) . . . . ?
C5 C9 C15 C28 173.9(9) . . . . ?
C11 C8 C18 O5 -150.8(9) . . . . ?
C1 C8 C18 O5 30.8(13) . . . . ?
C11 C8 C18 O6 29.3(12) . . . . ?
C1 C8 C18 O6 -149.1(8) . . . . ?
N1 C10 C21 C23 -2.2(15) . . . . ?
N1 C10 C21 C19 -176.3(9) . . . . ?
N2 C19 C21 C23 7.3(14) . . . . ?
N3 C19 C21 C23 -170.4(10) . . . . ?
N2 C19 C21 C10 -178.6(9) . . . . ?
N3 C19 C21 C10 3.6(14) . . . . ?
C10 C21 C23 C32 0.3(17) . . . . ?
C19 C21 C23 C32 174.5(10) . . . . ?
C8 C11 C26 C3 0.6(14) . . . . ?
C2 C3 C26 C11 2.2(13) . . . . ?
C4 C12 C28 C15 1.8(16) . . . . ?
C9 C15 C28 C12 1.2(15) . . . . ?
C25 N5 C29 N2 -1.7(15) . . . . ?
C25 N5 C29 C20 177.6(10) . . . . ?
C33 C20 C29 N5 177.1(13) . . . . ?
C31 C20 C29 N5 1.0(18) . . . . ?
C33 C20 C29 N2 -3.6(19) . . . . ?
C31 C20 C29 N2 -179.8(11) . . . . ?
C35 C30 C31 C20 0(2) . . . . ?
C33 C20 C31 C30 1(2) . . . . ?
C29 C20 C31 C30 177.7(12) . . . . ?
N1 C14 C32 C23 -1.0(18) . . . . ?
C21 C23 C32 C14 1.2(18) . . . . ?
C31 C20 C33 N6 0(2) . . . . ?
C29 C20 C33 N6 -175.9(14) . . . . ?
C20 C33 N6 C35 -3(3) . . . . ?
C33 N6 C35 C30 3(3) . . . . ?
C31 C30 C35 N6 -2(3) . . . . ?
C32 C14 N1 C10 -0.8(15) . . . . ?
C32 C14 N1 Cd1 -175.8(9) . . . . ?
C21 C10 N1 C14 2.5(14) . . . . ?
C21 C10 N1 Cd1 177.4(7) . . . . ?
N3 C19 N2 C29 2.1(15) . . . . ?
C21 C19 N2 C29 -175.5(9) . . . . ?
N5 C29 N2 C19 1.4(15) . . . . ?
C20 C29 N2 C19 -177.8(10) . . . . ?
N5 C25 N3 C19 4.8(15) . . . . ?
C17 C25 N3 C19 -173.3(8) . . . . ?
N2 C19 N3 C25 -5.0(14) . . . . ?
C21 C19 N3 C25 172.6(9) . . . . ?
O2 C6 O1 Cd3 -11.4(11) . . . . ?
C2 C6 O1 Cd3 177.2(6) . . . . ?
O1 C6 O2 Cd1 -149.2(7) . . . . ?
C2 C6 O2 Cd1 21.8(14) . . . . ?
O4 C13 O3 Cd1 -6.3(12) . . . 4_575 ?
C4 C13 O3 Cd1 178.2(5) . . . 4_575 ?
O6 C18 O5 Cd3 3.1(9) . . . 2_755 ?
C8 C18 O5 Cd3 -176.7(8) . . . 2_755 ?
O5 C18 O6 Cd3 -3.5(10) . . . 2_755 ?
C8 C18 O6 Cd3 176.4(6) . . . 2_755 ?
O8 C5 O7 Cd3 3.2(12) . . . 4_576 ?
C9 C5 O7 Cd3 -172.2(6) . . . 4_576 ?
O7 C5 O8 Cd1 -144.9(8) . . . . ?
C9 C5 O8 Cd1 30.1(16) . . . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.131



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1833937'
_audit_update_record             
;
2018-03-31 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H26 Cd2 N6 O11'
_chemical_formula_weight         1003.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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'

_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                   16.0536(2)
_cell_length_b                   17.8754(2)
_cell_length_c                   15.69530(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.7310(10)
_cell_angle_gamma                90
_cell_volume                     4393.27(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16451
_cell_measurement_theta_min      0.75854
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1992.0
_exptl_transmission_factor_min   0.202
_exptl_transmission_factor_max   0.225
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    8.293
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   1.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24705
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         74.170
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8700
_reflns_number_gt                8152
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0560P)²+8.4613P] 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         8700
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.004
_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
C61 C 0.5416(3) 0.1462(4) 0.8192(3) 0.0651(15) Uani 1 1 d . . . . .
H61 H 0.579323 0.161899 0.785614 0.078 Uiso 1 1 calc R U . . .
C42 C 0.92302(18) -0.00315(15) 0.80342(17) 0.0186(5) Uani 1 1 d . . . . .
C45 C 1.05584(17) 0.13328(15) 0.91572(17) 0.0166(5) Uani 1 1 d . . . . .
C46 C 1.08895(17) 0.12031(14) 0.83474(17) 0.0154(5) Uani 1 1 d . . . . .
C43 C 0.88825(17) 0.06948(15) 0.76046(16) 0.0154(5) Uani 1 1 d . . . . .
N5 N 0.85573(15) -0.15456(13) 0.62172(15) 0.0187(5) Uani 1 1 d . . . . .
C26 C 0.81327(17) -0.09350(15) 0.58552(17) 0.0184(5) Uani 1 1 d . . . . .
H26 H 0.837204 -0.064365 0.548019 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6996(2) -0.11550(18) 0.6590(2) 0.0281(7) Uani 1 1 d . . . . .
H28 H 0.647380 -0.102597 0.671332 0.034 Uiso 1 1 calc R U . . .
O23 O 0.96762(12) 0.06499(11) 0.56061(12) 0.0202(4) Uani 1 1 d . . . . .
Cd1 Cd 1.02369(2) 0.37330(2) 0.59270(2) 0.01648(6) Uani 1 1 d . . . . .
Cd2 Cd 1.00448(2) 0.18252(2) 0.39200(2) 0.01427(6) Uani 1 1 d . . . . .
O3 O 1.13085(13) 0.28328(11) 0.61288(12) 0.0215(4) Uani 1 1 d . . . . .
O10 O 1.05376(12) 0.15744(11) 0.53513(11) 0.0188(4) Uani 1 1 d . . . . .
N4 N 0.61901(15) 0.12895(13) 0.51223(16) 0.0207(5) Uani 1 1 d . . . . .
O6 O 1.07310(13) 0.41573(11) 0.47537(12) 0.0215(4) Uani 1 1 d . . . . .
O2 O 1.12532(14) 0.45915(13) 0.65967(15) 0.0327(5) Uani 1 1 d . . . . .
N6 N 0.73316(14) 0.04269(13) 0.51953(15) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.58326(17) 0.07932(16) 0.55633(18) 0.0191(5) Uani 1 1 d . . . . .
C9 C 0.83324(18) 0.27368(15) 0.39645(17) 0.0187(5) Uani 1 1 d . . . . .
H9 H 0.865055 0.310651 0.376590 0.022 Uiso 1 1 calc R U . . .
N2 N 0.61696(14) 0.01392(13) 0.58616(15) 0.0194(5) Uani 1 1 d . . . . .
C11 C 0.45502(18) 0.05232(17) 0.61863(19) 0.0233(6) Uani 1 1 d . . . . .
H11 H 0.473911 0.003519 0.631032 0.028 Uiso 1 1 calc R U . . .
C12 C 0.82099(17) 0.15157(16) 0.43954(17) 0.0174(5) Uani 1 1 d . . . . .
H12 H 0.843918 0.103739 0.449193 0.021 Uiso 1 1 calc R U . . .
N1 N 0.86586(14) 0.20406(13) 0.40890(14) 0.0170(4) Uani 1 1 d . . . . .
C14 C 0.82111(18) -0.19522(16) 0.67715(19) 0.0220(6) Uani 1 1 d . . . . .
H14 H 0.850657 -0.236939 0.703418 0.026 Uiso 1 1 calc R U . . .
C15 C 0.50102(18) 0.10159(16) 0.57837(19) 0.0208(6) Uani 1 1 d . . . . .
C16 C 0.74093(17) 0.16554(16) 0.45772(17) 0.0186(5) Uani 1 1 d . . . . .
C17 C 0.70745(18) 0.23830(16) 0.44286(18) 0.0215(6) Uani 1 1 d . . . . .
H17 H 0.654239 0.249642 0.453786 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7435(2) -0.17781(17) 0.6969(2) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.721213 -0.207617 0.735110 0.034 Uiso 1 1 calc R U . . .
C19 C 0.69238(17) -0.00179(15) 0.56597(17) 0.0178(5) Uani 1 1 d . . . . .
C20 C 0.4699(2) 0.17394(18) 0.5614(2) 0.0291(7) Uani 1 1 d . . . . .
H20 H 0.500207 0.206738 0.533537 0.035 Uiso 1 1 calc R U . . .
C21 C 0.73495(18) -0.07218(15) 0.60197(18) 0.0192(5) Uani 1 1 d . . . . .
C22 C 0.69549(17) 0.10840(16) 0.49727(17) 0.0186(5) Uani 1 1 d . . . . .
C23 C 0.39891(18) 0.19879(17) 0.5830(2) 0.0244(6) Uani 1 1 d . . . . .
H23 H 0.380516 0.247874 0.571832 0.029 Uiso 1 1 calc R U . . .
C24 C 0.75392(18) 0.29240(16) 0.41212(19) 0.0220(6) Uani 1 1 d . . . . .
H24 H 0.732700 0.340766 0.401946 0.026 Uiso 1 1 calc R U . . .
N7 N 0.38027(19) 0.07720(19) 0.6401(2) 0.0406(7) Uani 1 1 d . . . . .
C27 C 0.3553(2) 0.15043(19) 0.6212(2) 0.0312(7) Uani 1 1 d . . . . .
H27 H 0.305431 0.166941 0.636025 0.037 Uiso 1 1 calc R U . . .
O11 O 1.01621(12) 0.30781(10) 0.42431(12) 0.0183(4) Uani 1 1 d . . . . .
O1 O 1.00346(13) 0.47403(11) 0.69828(13) 0.0212(4) Uani 1 1 d . . . . .
O8 O 0.99415(12) 0.20496(11) 0.24355(12) 0.0182(4) Uani 1 1 d . . . . .
O5 O 0.93556(12) 0.27959(11) 0.60249(12) 0.0197(4) Uani 1 1 d . . . . .
O4 O 0.89994(13) 0.43487(11) 0.51495(14) 0.0270(5) Uani 1 1 d . . . . .
C36 C 0.94762(16) 0.25971(14) 0.68129(17) 0.0146(5) Uani 1 1 d . . . . .
C30 C 1.07379(17) 0.11320(14) 0.67892(17) 0.0156(5) Uani 1 1 d . . . . .
C29 C 1.02541(17) 0.11131(15) 0.58430(16) 0.0160(5) Uani 1 1 d . . . . .
C39 C 0.89888(17) 0.19210(14) 0.70030(16) 0.0144(5) Uani 1 1 d . . . . .
C40 C 0.94004(17) 0.12681(14) 0.73773(16) 0.0136(5) Uani 1 1 d . . . . .
C41 C 0.81060(17) 0.19888(15) 0.68171(17) 0.0177(5) Uani 1 1 d . . . . .
H41 H 0.784748 0.241366 0.653417 0.021 Uiso 1 1 calc R U . . .
C44 C 0.80004(17) 0.07829(15) 0.74498(17) 0.0170(5) Uani 1 1 d . . . . .
H44 H 0.766881 0.040636 0.761541 0.020 Uiso 1 1 calc R U . . .
C50 C 1.03526(17) 0.12002(14) 0.75049(16) 0.0143(5) Uani 1 1 d . . . . .
C47 C 1.16208(18) 0.10544(15) 0.69213(18) 0.0189(5) Uani 1 1 d . . . . .
H47 H 1.186933 0.102109 0.644049 0.023 Uiso 1 1 calc R U . . .
C48 C 1.17668(18) 0.11027(16) 0.84672(18) 0.0192(5) Uani 1 1 d . . . . .
H48 H 1.210765 0.108705 0.902899 0.023 Uiso 1 1 calc R U . . .
C49 C 1.21342(17) 0.10260(16) 0.77515(18) 0.0202(5) Uani 1 1 d . . . . .
H49 H 1.272027 0.095617 0.782955 0.024 Uiso 1 1 calc R U . . .
C56 C 0.76084(18) 0.14231(15) 0.70529(17) 0.0186(5) Uani 1 1 d . . . . .
H56 H 0.701782 0.147329 0.694551 0.022 Uiso 1 1 calc R U . . .
C51 C 0.4856(3) 0.1978(3) 0.8424(3) 0.0531(11) Uani 1 1 d . . . . .
C52 C 0.4298(3) 0.1722(3) 0.8927(3) 0.0559(12) Uani 1 1 d . . . . .
H52 H 0.391792 0.205383 0.909554 0.067 Uiso 1 1 calc R U . . .
C53 C 0.4305(3) 0.0999(4) 0.9171(4) 0.0724(16) Uani 1 1 d . . . . .
H53 H 0.393283 0.083871 0.951121 0.087 Uiso 1 1 calc R U . . .
C54 C 0.5426(4) 0.0740(4) 0.8442(4) 0.0799(19) Uani 1 1 d . . . . .
H54 H 0.581698 0.040990 0.828968 0.096 Uiso 1 1 calc R U . . .
C55 C 0.4858(4) 0.0491(4) 0.8922(5) 0.090(2) Uani 1 1 d . . . . .
H55 H 0.484616 -0.001028 0.907663 0.108 Uiso 1 1 calc R U . . .
C62 C 0.4848(3) 0.2764(3) 0.8118(4) 0.0730(15) Uani 1 1 d . . . . .
H62A H 0.441579 0.282235 0.759255 0.109 Uiso 1 1 calc R U . . .
H62B H 0.539581 0.288643 0.800400 0.109 Uiso 1 1 calc R U . . .
H62C H 0.472882 0.309219 0.856069 0.109 Uiso 1 1 calc R U . . .
O9 O 0.96387(13) 0.06277(10) 0.35238(12) 0.0208(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C61 C54 1.346(9) . ?
C61 C51 1.392(7) . ?
C42 O1 1.255(3) 2_746 ?
C42 O2 1.261(3) 2_746 ?
C42 C43 1.512(4) . ?
C45 O11 1.253(3) 4_566 ?
C45 O6 1.268(3) 4_566 ?
C45 C46 1.500(4) . ?
C46 C48 1.391(4) . ?
C46 C50 1.410(4) . ?
C43 C44 1.392(4) . ?
C43 C40 1.414(4) . ?
N5 C14 1.344(4) . ?
N5 C26 1.345(4) . ?
N5 Cd2 2.355(2) 3_756 ?
C26 C21 1.391(4) . ?
C28 C18 1.380(4) . ?
C28 C21 1.396(4) . ?
O23 C29 1.238(3) . ?
Cd1 O5 2.2198(19) . ?
Cd1 O6 2.2890(19) . ?
Cd1 O2 2.316(2) . ?
Cd1 O3 2.326(2) . ?
Cd1 O4 2.362(2) . ?
Cd1 O1 2.5161(19) . ?
Cd2 O10 2.2562(18) . ?
Cd2 O9 2.2837(19) . ?
Cd2 O11 2.2949(18) . ?
Cd2 N1 2.331(2) . ?
Cd2 O8 2.3337(18) . ?
O10 C29 1.280(3) . ?
N4 C8 1.331(4) . ?
N4 C22 1.351(4) . ?
N6 C22 1.332(4) . ?
N6 C19 1.343(3) . ?
C8 N2 1.329(4) . ?
C8 C15 1.491(4) . ?
C9 N1 1.348(4) . ?
C9 C24 1.390(4) . ?
N2 C19 1.347(3) . ?
C11 C15 1.388(4) . ?
C11 N7 1.389(4) . ?
C12 N1 1.335(4) . ?
C12 C16 1.399(4) . ?
C14 C18 1.385(4) . ?
C15 C20 1.391(4) . ?
C16 C17 1.407(4) . ?
C16 C22 1.470(4) . ?
C17 C24 1.372(4) . ?
C19 C21 1.483(4) . ?
C20 C23 1.335(4) . ?
C23 C27 1.335(4) . ?
N7 C27 1.382(5) . ?
O8 C36 1.261(3) 4_565 ?
O5 C36 1.260(3) . ?
C36 C39 1.505(3) . ?
C30 C47 1.394(4) . ?
C30 C50 1.402(4) . ?
C30 C29 1.517(3) . ?
C39 C41 1.388(4) . ?
C39 C40 1.405(4) . ?
C40 C50 1.502(4) . ?
C41 C56 1.389(4) . ?
C44 C56 1.386(4) . ?
C47 C49 1.381(4) . ?
C48 C49 1.386(4) . ?
C51 C52 1.395(7) . ?
C51 C62 1.484(7) . ?
C52 C53 1.348(7) . ?
C53 C55 1.385(9) . ?
C54 C55 1.380(10) . ?

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
C54 C61 C51 121.8(5) . . ?
O1 C42 O2 120.9(3) 2_746 2_746 ?
O1 C42 C43 121.8(2) 2_746 . ?
O2 C42 C43 117.4(2) 2_746 . ?
O11 C45 O6 122.3(2) 4_566 4_566 ?
O11 C45 C46 120.3(2) 4_566 . ?
O6 C45 C46 117.3(2) 4_566 . ?
C48 C46 C50 121.2(2) . . ?
C48 C46 C45 116.3(2) . . ?
C50 C46 C45 122.5(2) . . ?
C44 C43 C40 120.4(2) . . ?
C44 C43 C42 115.9(2) . . ?
C40 C43 C42 123.7(2) . . ?
C14 N5 C26 118.0(2) . . ?
C14 N5 Cd2 118.86(18) . 3_756 ?
C26 N5 Cd2 122.56(18) . 3_756 ?
N5 C26 C21 122.6(2) . . ?
C18 C28 C21 118.9(3) . . ?
O5 Cd1 O6 130.15(7) . . ?
O5 Cd1 O2 149.83(8) . . ?
O6 Cd1 O2 79.12(8) . . ?
O5 Cd1 O3 86.10(7) . . ?
O6 Cd1 O3 87.81(7) . . ?
O2 Cd1 O3 88.32(8) . . ?
O5 Cd1 O4 84.90(7) . . ?
O6 Cd1 O4 80.27(8) . . ?
O2 Cd1 O4 110.72(8) . . ?
O3 Cd1 O4 154.88(7) . . ?
O5 Cd1 O1 108.52(7) . . ?
O6 Cd1 O1 114.25(6) . . ?
O2 Cd1 O1 53.65(7) . . ?
O3 Cd1 O1 127.19(7) . . ?
O4 Cd1 O1 77.93(7) . . ?
O10 Cd2 O9 95.81(7) . . ?
O10 Cd2 O11 88.86(7) . . ?
O9 Cd2 O11 168.39(7) . . ?
O10 Cd2 N1 93.07(7) . . ?
O9 Cd2 N1 87.90(8) . . ?
O11 Cd2 N1 81.23(7) . . ?
O10 Cd2 O8 163.82(7) . . ?
O9 Cd2 O8 86.33(7) . . ?
O11 Cd2 O8 92.14(7) . . ?
N1 Cd2 O8 103.05(7) . . ?
O10 Cd2 N5 85.22(7) . 3_756 ?
O9 Cd2 N5 89.82(8) . 3_756 ?
O11 Cd2 N5 101.18(8) . 3_756 ?
N1 Cd2 N5 177.00(8) . 3_756 ?
O8 Cd2 N5 78.74(7) . 3_756 ?
C29 O10 Cd2 129.44(17) . . ?
C8 N4 C22 114.9(2) . . ?
C45 O6 Cd1 107.89(16) 4_565 . ?
C42 O2 Cd1 96.85(17) 2_756 . ?
C22 N6 C19 114.7(2) . . ?
N2 C8 N4 125.5(2) . . ?
N2 C8 C15 117.7(2) . . ?
N4 C8 C15 116.6(2) . . ?
N1 C9 C24 122.6(3) . . ?
C8 N2 C19 114.7(2) . . ?
C15 C11 N7 118.8(3) . . ?
N1 C12 C16 122.7(3) . . ?
C12 N1 C9 118.6(2) . . ?
C12 N1 Cd2 121.95(18) . . ?
C9 N1 Cd2 119.10(18) . . ?
N5 C14 C18 123.0(3) . . ?
C11 C15 C20 118.2(3) . . ?
C11 C15 C8 121.6(3) . . ?
C20 C15 C8 120.2(3) . . ?
C12 C16 C17 117.8(3) . . ?
C12 C16 C22 121.7(2) . . ?
C17 C16 C22 120.4(2) . . ?
C24 C17 C16 119.5(3) . . ?
C28 C18 C14 118.9(3) . . ?
N2 C19 N6 125.1(2) . . ?
N2 C19 C21 116.7(2) . . ?
N6 C19 C21 118.1(2) . . ?
C23 C20 C15 123.5(3) . . ?
C26 C21 C28 118.6(3) . . ?
C26 C21 C19 121.4(2) . . ?
C28 C21 C19 119.8(3) . . ?
N6 C22 N4 124.9(3) . . ?
N6 C22 C16 119.0(2) . . ?
N4 C22 C16 116.0(2) . . ?
C27 C23 C20 117.4(3) . . ?
C17 C24 C9 118.9(3) . . ?
C27 N7 C11 118.4(3) . . ?
C23 C27 N7 123.6(3) . . ?
C45 O11 Cd2 144.62(18) 4_565 . ?
C42 O1 Cd1 87.71(16) 2_756 . ?
C36 O8 Cd2 139.41(17) 4_565 . ?
C36 O5 Cd1 108.56(16) . . ?
O8 C36 O5 123.8(2) 4_566 . ?
O8 C36 C39 119.6(2) 4_566 . ?
O5 C36 C39 116.5(2) . . ?
C47 C30 C50 120.2(2) . . ?
C47 C30 C29 115.3(2) . . ?
C50 C30 C29 124.4(2) . . ?
O23 C29 O10 126.3(2) . . ?
O23 C29 C30 119.8(2) . . ?
O10 C29 C30 113.7(2) . . ?
C41 C39 C40 121.7(2) . . ?
C41 C39 C36 116.1(2) . . ?
C40 C39 C36 122.2(2) . . ?
C39 C40 C43 117.3(2) . . ?
C39 C40 C50 119.6(2) . . ?
C43 C40 C50 123.1(2) . . ?
C56 C41 C39 120.1(2) . . ?
C56 C44 C43 121.0(2) . . ?
C30 C50 C46 117.7(2) . . ?
C30 C50 C40 121.1(2) . . ?
C46 C50 C40 121.2(2) . . ?
C49 C47 C30 121.3(2) . . ?
C49 C48 C46 120.2(2) . . ?
C48 C49 C47 119.3(3) . . ?
C44 C56 C41 119.4(3) . . ?
C52 C51 C61 117.6(5) . . ?
C52 C51 C62 122.2(5) . . ?
C61 C51 C62 120.2(5) . . ?
C53 C52 C51 120.6(5) . . ?
C52 C53 C55 121.0(6) . . ?
C61 C54 C55 120.0(6) . . ?
C54 C55 C53 119.0(6) . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1833938'
_audit_update_record             
;
2018-03-31 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H28 Cd2 N6 O11'
_chemical_formula_weight         1017.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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                   17.11530(10)
_cell_length_b                   18.12700(10)
_cell_length_c                   15.68930(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.9780(10)
_cell_angle_gamma                90
_cell_volume                     4849.23(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17399
_cell_measurement_theta_min      4.3860
_cell_measurement_theta_max      74.0150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   0.278
_exptl_transmission_factor_max   0.406
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    7.521
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28188
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.559
_diffrn_reflns_theta_max         74.317
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9618
_reflns_number_gt                8899
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0003P)²+10.4381P] 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         9618
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.004
_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
O5 O 1.06773(14) 0.91409(10) 0.55715(11) 0.0346(5) Uani 1 1 d . . . . .
O4 O 0.90878(11) 1.02212(10) 0.61017(12) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.86095(13) 0.35261(13) 0.33191(14) 0.0251(5) Uani 1 1 d . . . . .
Cd1 Cd 1.00945(2) 0.67831(2) 0.61376(2) 0.01927(5) Uani 1 1 d . . . . .
Cd2 Cd 1.01638(2) 0.61843(2) 0.92374(2) 0.02685(5) Uani 1 1 d . . . . .
C32 C 0.83203(16) 0.92163(15) 0.70262(16) 0.0238(5) Uani 1 1 d . . . . .
H32 H 0.803035 0.959857 0.676002 0.029 Uiso 1 1 calc R U . . .
N1 N 0.75402(13) 0.54610(12) 0.40542(14) 0.0255(5) Uani 1 1 d . . . . .
C20 C 0.83814(15) 0.65190(15) 0.51274(16) 0.0231(5) Uani 1 1 d . . . . .
H20 H 0.856474 0.603602 0.512935 0.028 Uiso 1 1 calc R U . . .
C31 C 0.91368(15) 0.92646(14) 0.71191(15) 0.0205(5) Uani 1 1 d . . . . .
N4 N 0.64775(13) 0.63078(13) 0.38726(15) 0.0288(5) Uani 1 1 d . . . . .
C3 C 0.61023(16) 0.58160(16) 0.33531(18) 0.0291(6) Uani 1 1 d . . . . .
C4 C 0.72011(15) 0.61115(15) 0.41895(16) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.76607(15) 0.66817(15) 0.46815(16) 0.0249(5) Uani 1 1 d . . . . .
C30 C 1.08224(15) 0.87932(13) 0.85083(15) 0.0197(5) Uani 1 1 d . . . . .
C24 C 0.82493(16) 0.41396(15) 0.35546(16) 0.0251(5) Uani 1 1 d . . . . .
H24 H 0.852415 0.446289 0.393084 0.030 Uiso 1 1 calc R U . . .
C23 C 0.74368(18) 0.31932(17) 0.2457(2) 0.0372(7) Uani 1 1 d . . . . .
H23 H 0.717335 0.285737 0.208742 0.045 Uiso 1 1 calc R U . . .
N5 N 0.64030(13) 0.51691(13) 0.31286(15) 0.0297(5) Uani 1 1 d . . . . .
C34 C 0.83720(15) 0.80304(14) 0.76890(16) 0.0230(5) Uani 1 1 d . . . . .
H34 H 0.811864 0.761989 0.789003 0.028 Uiso 1 1 calc R U . . .
C7 C 0.53175(16) 0.60216(17) 0.29588(19) 0.0321(6) Uani 1 1 d . . . . .
C33 C 0.79341(16) 0.86101(15) 0.73227(17) 0.0248(5) Uani 1 1 d . . . . .
H33 H 0.738909 0.859179 0.727698 0.030 Uiso 1 1 calc R U . . .
C29 C 1.16342(15) 0.88600(15) 0.86437(16) 0.0250(6) Uani 1 1 d . . . . .
H29 H 1.187029 0.887465 0.920008 0.030 Uiso 1 1 calc R U . . .
C21 C 0.74811(16) 0.43140(15) 0.32602(17) 0.0259(6) Uani 1 1 d . . . . .
C8 C 0.71186(15) 0.50184(15) 0.35039(17) 0.0259(6) Uani 1 1 d . . . . .
C27 C 1.17417(16) 0.88448(15) 0.71359(16) 0.0252(5) Uani 1 1 d . . . . .
H27 H 1.204547 0.887589 0.667364 0.030 Uiso 1 1 calc R U . . .
C9 C 0.49322(19) 0.56074(19) 0.2312(2) 0.0433(8) Uani 1 1 d . . . . .
H9 H 0.514062 0.516144 0.214617 0.052 Uiso 1 1 calc R U . . .
C26 C 0.82051(17) 0.30659(16) 0.27770(18) 0.0303(6) Uani 1 1 d . . . . .
H26 H 0.845237 0.264028 0.260720 0.036 Uiso 1 1 calc R U . . .
C10 C 0.73976(17) 0.74086(16) 0.46686(19) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.692094 0.753406 0.437437 0.037 Uiso 1 1 calc R U . . .
N2 N 0.42687(17) 0.69093(19) 0.2835(2) 0.0586(9) Uani 1 1 d . . . . .
C12 C 0.49532(19) 0.6656(2) 0.3204(3) 0.0506(9) Uani 1 1 d . . . . .
H12 H 0.519819 0.692678 0.365493 0.061 Uiso 1 1 calc R U . . .
C28 C 1.20945(16) 0.89047(16) 0.79640(17) 0.0279(6) Uani 1 1 d . . . . .
H28 H 1.263331 0.897411 0.806004 0.033 Uiso 1 1 calc R U . . .
C22 C 0.70708(18) 0.38284(17) 0.2698(2) 0.0348(7) Uani 1 1 d . . . . .
H22 H 0.655734 0.393072 0.248864 0.042 Uiso 1 1 calc R U . . .
C13 C 0.78543(17) 0.79403(16) 0.50987(19) 0.0327(6) Uani 1 1 d . . . . .
H13 H 0.769227 0.843006 0.509478 0.039 Uiso 1 1 calc R U . . .
C14 C 0.39363(18) 0.6514(2) 0.2183(2) 0.0460(8) Uani 1 1 d . . . . .
H14 H 0.347676 0.669219 0.189566 0.055 Uiso 1 1 calc R U . . .
C15 C 0.26816(19) 0.38142(18) 0.2464(2) 0.0390(7) Uani 1 1 d . . . . .
C16 C 0.1858(2) 0.4050(2) 0.2556(3) 0.0504(9) Uani 1 1 d . . . . .
H16A H 0.186088 0.450829 0.286264 0.076 Uiso 1 1 calc R U . . .
H16B H 0.159737 0.368007 0.286451 0.076 Uiso 1 1 calc R U . . .
H16C H 0.158673 0.411362 0.199901 0.076 Uiso 1 1 calc R U . . .
C17 C 0.4219(3) 0.3383(3) 0.2305(4) 0.0800(15) Uani 1 1 d . . . . .
H17 H 0.473642 0.324766 0.224835 0.096 Uiso 1 1 calc R U . . .
C18 C 0.3091(2) 0.4093(2) 0.1818(3) 0.0557(10) Uani 1 1 d . . . . .
H18 H 0.284845 0.442557 0.142759 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3851(3) 0.3886(3) 0.1745(3) 0.0736(13) Uani 1 1 d . . . . .
H19 H 0.412270 0.408605 0.131232 0.088 Uiso 1 1 calc R U . . .
O7 O 1.02700(11) 0.80285(10) 0.58731(11) 0.0254(4) Uani 1 1 d . . . . .
O6 O 0.96997(11) 0.56004(10) 0.62980(11) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.90111(12) 0.55843(10) 0.95739(12) 0.0315(4) Uani 1 1 d . . . . .
O2 O 0.94438(12) 0.71307(10) 0.87875(12) 0.0288(4) Uani 1 1 d . . . . .
C37 C 0.91831(15) 0.80575(13) 0.77581(15) 0.0194(5) Uani 1 1 d . . . . .
O3 O 1.12046(12) 0.70413(11) 0.92747(13) 0.0358(5) Uani 1 1 d . . . . .
N6 N 0.88192(12) 0.70380(12) 0.55541(13) 0.0222(4) Uani 1 1 d . . . . .
C40 C 1.09436(15) 0.87395(13) 0.69962(15) 0.0196(5) Uani 1 1 d . . . . .
C39 C 0.94839(16) 0.99503(14) 0.67542(16) 0.0220(5) Uani 1 1 d . . . . .
C42 C 1.03723(15) 0.88027(13) 0.92995(15) 0.0196(5) Uani 1 1 d . . . . .
C41 C 1.04579(15) 0.87345(13) 0.76738(15) 0.0183(5) Uani 1 1 d . . . . .
C38 C 0.95859(15) 0.86861(13) 0.75098(14) 0.0183(5) Uani 1 1 d . . . . .
C35 C 0.85539(16) 0.77345(15) 0.55341(17) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.885598 0.809498 0.582760 0.032 Uiso 1 1 calc R U . . .
O8 O 1.00699(11) 0.70529(10) 0.76064(11) 0.0239(4) Uani 1 1 d . . . . .
O9 O 1.06007(11) 0.83178(10) 0.98577(11) 0.0252(4) Uani 1 1 d . . . . .
O10 O 1.01122(11) 1.02281(10) 0.70550(11) 0.0261(4) Uani 1 1 d . . . . .
C50 C 1.06000(15) 0.86221(14) 0.60893(15) 0.0212(5) Uani 1 1 d . . . . .
C46 C 0.3052(2) 0.3300(2) 0.3021(2) 0.0466(8) Uani 1 1 d . . . . .
H46 H 0.277363 0.310105 0.345035 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3813(2) 0.3076(3) 0.2962(3) 0.0632(11) Uani 1 1 d . . . . .
C44 C 0.4187(3) 0.2522(4) 0.3602(4) 0.103(2) Uani 1 1 d . . . . .
H44A H 0.412254 0.268787 0.417275 0.155 Uiso 1 1 calc R U . . .
H44B H 0.473583 0.247850 0.352677 0.155 Uiso 1 1 calc R U . . .
H44C H 0.393886 0.205033 0.351040 0.155 Uiso 1 1 calc R U . . .
O11 O 0.98591(11) 0.92700(10) 0.93774(11) 0.0274(4) Uani 1 1 d . . . . .
C60 C 0.96064(15) 0.73679(13) 0.80674(15) 0.0197(5) Uani 1 1 d . . . . .
C1 C 0.42318(19) 0.5866(2) 0.1916(2) 0.0475(9) Uani 1 1 d . . . . .
H1 H 0.396687 0.560084 0.147381 0.057 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
O5 C50 1.257(3) . ?
O5 Cd2 2.2762(18) 4_575 ?
O4 C39 1.276(3) . ?
O4 Cd2 2.2560(19) 2_756 ?
N3 C26 1.340(3) . ?
N3 C24 1.339(3) . ?
N3 Cd1 2.373(2) 3_766 ?
Cd1 O9 2.2623(17) 4_575 ?
Cd1 O6 2.2685(17) . ?
Cd1 O7 2.3196(18) . ?
Cd1 N6 2.339(2) . ?
Cd1 O8 2.3597(17) . ?
Cd2 O2 2.1930(18) . ?
Cd2 O1 2.353(2) . ?
Cd2 O3 2.361(2) . ?
C32 C33 1.384(4) . ?
C32 C31 1.395(4) . ?
N1 C4 1.339(3) . ?
N1 C8 1.342(3) . ?
C20 N6 1.344(3) . ?
C20 C5 1.396(4) . ?
C31 C38 1.409(3) . ?
C31 C39 1.512(3) . ?
N4 C4 1.342(3) . ?
N4 C3 1.334(4) . ?
C3 N5 1.340(4) . ?
C3 C7 1.477(4) . ?
C4 C5 1.476(4) . ?
C5 C10 1.392(4) . ?
C30 C29 1.392(4) . ?
C30 C41 1.405(3) . ?
C30 C42 1.517(3) . ?
C24 C21 1.392(4) . ?
C23 C22 1.379(4) . ?
C23 C26 1.386(4) . ?
N5 C8 1.340(3) . ?
C34 C33 1.386(4) . ?
C34 C37 1.384(4) . ?
C7 C12 1.379(4) . ?
C7 C9 1.382(4) . ?
C29 C28 1.382(4) . ?
C21 C22 1.392(4) . ?
C21 C8 1.484(4) . ?
C27 C40 1.378(4) . ?
C27 C28 1.389(4) . ?
C9 C1 1.383(4) . ?
C10 C13 1.380(4) . ?
N2 C14 1.335(5) . ?
N2 C12 1.342(4) . ?
C13 C35 1.378(4) . ?
C14 C1 1.359(5) . ?
C15 C18 1.377(5) . ?
C15 C46 1.392(5) . ?
C15 C16 1.491(5) . ?
C17 C19 1.379(7) . ?
C17 C45 1.408(7) . ?
C18 C19 1.369(6) . ?
O7 C50 1.248(3) . ?
O2 C60 1.262(3) . ?
C37 C38 1.404(3) . ?
C37 C60 1.504(3) . ?
N6 C35 1.341(3) . ?
C40 C41 1.405(3) . ?
C40 C50 1.507(3) . ?
C39 O10 1.243(3) . ?
C42 O11 1.234(3) . ?
C42 O9 1.278(3) . ?
C41 C38 1.495(3) . ?
O8 C60 1.256(3) . ?
C46 C45 1.376(5) . ?
C45 C44 1.521(7) . ?

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
C50 O5 Cd2 110.29(16) . 4_575 ?
C39 O4 Cd2 102.35(16) . 2_756 ?
C26 N3 C24 117.9(2) . . ?
C26 N3 Cd1 119.73(18) . 3_766 ?
C24 N3 Cd1 122.37(17) . 3_766 ?
O9 Cd1 O6 99.37(6) 4_575 . ?
O9 Cd1 O7 81.63(6) 4_575 . ?
O6 Cd1 O7 169.78(7) . . ?
O9 Cd1 N6 94.87(7) 4_575 . ?
O6 Cd1 N6 87.32(7) . . ?
O7 Cd1 N6 82.45(7) . . ?
O9 Cd1 O8 157.55(7) 4_575 . ?
O6 Cd1 O8 93.25(6) . . ?
O7 Cd1 O8 89.23(6) . . ?
N6 Cd1 O8 104.25(7) . . ?
O9 Cd1 N3 83.21(7) 4_575 3_766 ?
O6 Cd1 N3 90.86(7) . 3_766 ?
O7 Cd1 N3 99.36(7) . 3_766 ?
N6 Cd1 N3 177.11(7) . 3_766 ?
O8 Cd1 N3 78.08(7) . 3_766 ?
O2 Cd2 O4 147.58(7) . 2_746 ?
O2 Cd2 O5 131.29(7) . 4_576 ?
O4 Cd2 O5 80.49(7) 2_746 4_576 ?
O2 Cd2 O1 88.58(7) . . ?
O4 Cd2 O1 101.51(7) 2_746 . ?
O5 Cd2 O1 86.47(7) 4_576 . ?
O2 Cd2 O3 83.96(7) . . ?
O4 Cd2 O3 94.15(7) 2_746 . ?
O5 Cd2 O3 85.26(8) 4_576 . ?
O1 Cd2 O3 160.81(7) . . ?
C33 C32 C31 121.2(2) . . ?
C4 N1 C8 114.3(2) . . ?
N6 C20 C5 122.1(2) . . ?
C38 C31 C32 120.2(2) . . ?
C38 C31 C39 124.0(2) . . ?
C32 C31 C39 115.8(2) . . ?
C4 N4 C3 115.4(2) . . ?
N5 C3 N4 124.7(3) . . ?
N5 C3 C7 117.8(3) . . ?
N4 C3 C7 117.3(3) . . ?
N4 C4 N1 125.0(2) . . ?
N4 C4 C5 116.2(2) . . ?
N1 C4 C5 118.7(2) . . ?
C20 C5 C10 118.6(3) . . ?
C20 C5 C4 121.5(2) . . ?
C10 C5 C4 119.9(2) . . ?
C29 C30 C41 120.3(2) . . ?
C29 C30 C42 116.4(2) . . ?
C41 C30 C42 123.2(2) . . ?
N3 C24 C21 122.8(2) . . ?
C22 C23 C26 118.6(3) . . ?
C3 N5 C8 114.8(2) . . ?
C33 C34 C37 120.5(2) . . ?
C12 C7 C9 117.3(3) . . ?
C12 C7 C3 120.7(3) . . ?
C9 C7 C3 121.9(3) . . ?
C32 C33 C34 119.0(2) . . ?
C28 C29 C30 121.0(2) . . ?
C24 C21 C22 118.5(3) . . ?
C24 C21 C8 120.9(2) . . ?
C22 C21 C8 120.5(2) . . ?
N1 C8 N5 125.5(3) . . ?
N1 C8 C21 117.8(2) . . ?
N5 C8 C21 116.7(2) . . ?
C40 C27 C28 120.3(2) . . ?
C1 C9 C7 119.0(3) . . ?
N3 C26 C23 123.2(3) . . ?
C13 C10 C5 119.0(3) . . ?
C14 N2 C12 116.4(3) . . ?
N2 C12 C7 124.3(3) . . ?
C29 C28 C27 119.1(2) . . ?
C23 C22 C21 119.0(3) . . ?
C35 C13 C10 119.0(3) . . ?
N2 C14 C1 123.7(3) . . ?
C18 C15 C46 118.4(3) . . ?
C18 C15 C16 120.7(3) . . ?
C46 C15 C16 120.9(3) . . ?
C19 C17 C45 120.0(4) . . ?
C15 C18 C19 120.5(4) . . ?
C18 C19 C17 121.0(4) . . ?
C50 O7 Cd1 148.52(17) . . ?
C60 O2 Cd2 113.16(16) . . ?
C34 C37 C38 121.4(2) . . ?
C34 C37 C60 116.6(2) . . ?
C38 C37 C60 122.0(2) . . ?
C35 N6 C20 118.3(2) . . ?
C35 N6 Cd1 119.85(17) . . ?
C20 N6 Cd1 121.17(17) . . ?
C27 C40 C41 121.6(2) . . ?
C27 C40 C50 118.0(2) . . ?
C41 C40 C50 120.4(2) . . ?
O10 C39 O4 122.0(2) . . ?
O10 C39 C31 123.0(2) . . ?
O4 C39 C31 114.9(2) . . ?
O11 C42 O9 125.6(2) . . ?
O11 C42 C30 120.4(2) . . ?
O9 C42 C30 114.0(2) . . ?
C40 C41 C30 117.4(2) . . ?
C40 C41 C38 121.2(2) . . ?
C30 C41 C38 121.4(2) . . ?
C37 C38 C31 117.5(2) . . ?
C37 C38 C41 120.4(2) . . ?
C31 C38 C41 122.0(2) . . ?
N6 C35 C13 123.0(3) . . ?
C60 O8 Cd1 136.23(16) . . ?
C42 O9 Cd1 123.10(16) . 4_576 ?
O5 C50 O7 122.7(2) . . ?
O5 C50 C40 116.8(2) . . ?
O7 C50 C40 120.6(2) . . ?
C45 C46 C15 122.5(4) . . ?
C46 C45 C17 117.6(4) . . ?
C46 C45 C44 119.8(4) . . ?
C17 C45 C44 122.6(4) . . ?
O8 C60 O2 124.0(2) . . ?
O8 C60 C37 120.2(2) . . ?
O2 C60 C37 115.8(2) . . ?
C14 C1 C9 119.1(3) . . ?

_refine_diff_density_max         0.884
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.076



