# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1570946'
_audit_update_record             
;
2017-11-04 deposited with the CCDC.
2017-11-14 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         'C46 H38 Cd N4 O4'
_chemical_formula_sum            'C46 H38 Cd N4 O4'
_chemical_formula_weight         823.21

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5226(7)
_cell_length_b                   11.7750(8)
_cell_length_c                   15.3762(9)
_cell_angle_alpha                97.557(2)
_cell_angle_beta                 96.955(2)
_cell_angle_gamma                100.215(2)
_cell_volume                     1838.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.11

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   0.856
_exptl_transmission_factor_max   0.908
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS,(Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57234
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             6474
_reflns_number_gt                5702
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0702P)²+4.0477P] 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         6474
_refine_ls_number_parameters     496
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_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 0.40646(3) 0.61888(3) 0.05518(2) 0.01879(12) Uani 1 1 d . . . . .
O1 O 0.6195(4) 0.7024(3) 0.1189(2) 0.0391(9) Uani 1 1 d . . . . .
N1 N 0.4050(3) 0.5143(3) 0.1717(2) 0.0207(8) Uani 1 1 d . . . . .
C1 C 0.3238(4) 0.4100(4) 0.1620(3) 0.0245(10) Uani 1 1 d . . . . .
H1A H 0.261768 0.385535 0.109652 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3274(5) 0.3377(4) 0.2248(3) 0.0289(11) Uani 1 1 d . . . . .
H2A H 0.269426 0.264086 0.214984 0.035 Uiso 1 1 calc R U . . .
O2 O 0.6723(6) 0.5517(4) 0.0441(3) 0.0695(15) Uani 1 1 d . . . . .
N2 N -0.2122(4) -0.3342(4) 0.4107(3) 0.0424(11) Uani 1 1 d . . . . .
N3 N 0.4580(4) -0.2660(3) 0.9482(2) 0.0232(8) Uani 1 1 d . . . . .
O3 O 1.1792(4) 0.6149(4) 0.0352(3) 0.0456(10) Uani 1 1 d . . . . .
C3 C 0.4152(4) 0.3716(4) 0.3028(3) 0.0212(9) Uani 1 1 d . . . . .
O4 O 1.3019(4) 0.7714(3) 0.1185(2) 0.0374(9) Uani 1 1 d . . . . .
C4 C 0.4995(4) 0.4800(4) 0.3138(3) 0.0235(10) Uani 1 1 d . . . . .
H4A H 0.561024 0.507059 0.366196 0.028 Uiso 1 1 calc R U . . .
N4 N 1.1246(5) 0.6081(4) 0.7307(3) 0.0484(13) Uani 1 1 d . . . . .
C5 C 0.4915(4) 0.5471(4) 0.2468(3) 0.0232(10) Uani 1 1 d . . . . .
H5A H 0.550021 0.620168 0.254101 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4162(5) 0.2886(4) 0.3662(3) 0.0267(10) Uani 1 1 d . . . . .
H6A H 0.361804 0.213815 0.347006 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4841(4) 0.3053(4) 0.4474(3) 0.0224(9) Uani 1 1 d . . . . .
H7A H 0.542046 0.378114 0.467664 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4746(4) 0.2177(4) 0.5074(3) 0.0211(9) Uani 1 1 d . . . . .
C9 C 0.3654(4) 0.1277(4) 0.4958(3) 0.0234(10) Uani 1 1 d . . . . .
H9A H 0.299535 0.122646 0.446663 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3477(4) 0.0452(4) 0.5520(3) 0.0220(9) Uani 1 1 d . . . . .
C11 C 0.4462(4) 0.0530(4) 0.6249(3) 0.0212(9) Uani 1 1 d . . . . .
C12 C 0.5553(4) 0.1422(4) 0.6370(3) 0.0252(10) Uani 1 1 d . . . . .
H12A H 0.621257 0.146691 0.686015 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5729(4) 0.2254(4) 0.5807(3) 0.0220(9) Uani 1 1 d . . . . .
C14 C 0.2259(5) -0.0429(4) 0.5382(3) 0.0257(10) Uani 1 1 d . . . . .
H14A H 0.197830 -0.071047 0.589216 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1515(5) -0.0866(4) 0.4603(3) 0.0286(11) Uani 1 1 d . . . . .
H15A H 0.181735 -0.060195 0.409334 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0281(5) -0.1712(4) 0.4455(3) 0.0285(11) Uani 1 1 d . . . . .
C17 C -0.0418(5) -0.2055(5) 0.3609(4) 0.0414(13) Uani 1 1 d . . . . .
H17A H -0.009364 -0.174285 0.312229 0.050 Uiso 1 1 calc R U . . .
C18 C -0.1594(6) -0.2858(5) 0.3473(4) 0.0485(15) Uani 1 1 d . . . . .
H18A H -0.204859 -0.307192 0.288440 0.058 Uiso 1 1 calc R U . . .
C19 C -0.1448(5) -0.3014(5) 0.4920(4) 0.0399(13) Uani 1 1 d . . . . .
H19A H -0.179204 -0.334929 0.539269 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0277(5) -0.2217(4) 0.5119(3) 0.0319(11) Uani 1 1 d . . . . .
H20A H 0.014816 -0.201399 0.571556 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4349(4) -0.0344(4) 0.6850(3) 0.0243(10) Uani 1 1 d . . . . .
H21A H 0.378655 -0.107694 0.663040 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4972(4) -0.0194(4) 0.7682(3) 0.0266(10) Uani 1 1 d . . . . .
H22A H 0.553301 0.053779 0.790569 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4851(4) -0.1075(4) 0.8271(3) 0.0232(10) Uani 1 1 d . . . . .
C24 C 0.4017(4) -0.2176(4) 0.8044(3) 0.0242(10) Uani 1 1 d . . . . .
H24A H 0.351656 -0.239999 0.747045 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3930(4) -0.2927(4) 0.8655(3) 0.0239(10) Uani 1 1 d . . . . .
H25A H 0.337883 -0.367495 0.848251 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5384(5) -0.1618(4) 0.9703(3) 0.0270(10) Uani 1 1 d . . . . .
H26A H 0.586485 -0.141836 1.028347 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5546(5) -0.0815(4) 0.9121(3) 0.0257(10) Uani 1 1 d . . . . .
H27A H 0.613400 -0.008716 0.930589 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6937(4) 0.3154(4) 0.5966(3) 0.0243(10) Uani 1 1 d . . . . .
H28A H 0.720476 0.348144 0.546887 0.029 Uiso 1 1 calc R U . . .
C29 C 0.7681(4) 0.3544(4) 0.6746(3) 0.0245(10) Uani 1 1 d . . . . .
H29A H 0.740559 0.321615 0.724105 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8882(5) 0.4430(4) 0.6915(3) 0.0286(11) Uani 1 1 d . . . . .
C31 C 0.9461(5) 0.4888(5) 0.7783(3) 0.0364(12) Uani 1 1 d . . . . .
H31A H 0.905715 0.464703 0.826618 0.044 Uiso 1 1 calc R U . . .
C32 C 1.0617(5) 0.5690(5) 0.7940(4) 0.0447(14) Uani 1 1 d . . . . .
H32A H 1.098900 0.598348 0.853956 0.054 Uiso 1 1 calc R U . . .
C33 C 1.0685(6) 0.5652(5) 0.6480(4) 0.0462(15) Uani 1 1 d . . . . .
H33A H 1.110555 0.592216 0.601141 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9533(5) 0.4840(4) 0.6254(3) 0.0347(12) Uani 1 1 d . . . . .
H34A H 0.918726 0.456423 0.564844 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8347(5) 0.7280(5) 0.0992(3) 0.0364(12) Uani 1 1 d D . . . .
C36 C 0.9440(5) 0.6825(5) 0.0787(4) 0.0373(12) Uani 1 1 d . . . . .
H36A H 0.934457 0.603104 0.052775 0.045 Uiso 1 1 calc R U . . .
C37 C 1.0689(5) 0.7569(5) 0.0974(3) 0.0370(12) Uani 1 1 d . . . . .
C38 C 1.0809(5) 0.8743(5) 0.1303(4) 0.0396(13) Uani 1 1 d . . . . .
H38A H 1.164843 0.923640 0.141977 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9705(5) 0.9219(5) 0.1465(4) 0.0388(13) Uani 1 1 d . . . . .
C40 C 0.8517(6) 0.8485(5) 0.1328(4) 0.0429(14) Uani 1 1 d . . . . .
H40A H 0.777585 0.879346 0.146202 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6969(5) 0.6483(5) 0.0857(3) 0.0350(12) Uani 1 1 d D . . . .
C42 C 1.1928(5) 0.7115(5) 0.0815(4) 0.0359(12) Uani 1 1 d . . . . .
C43 C 0.9851(5) 1.0527(5) 0.1778(4) 0.0415(13) Uani 1 1 d . . . . .
C44 C 0.8574(7) 1.0869(7) 0.1934(7) 0.091(3) Uani 1 1 d . . . . .
H44A H 0.871950 1.171354 0.213279 0.136 Uiso 1 1 calc R U . . .
H44B H 0.795635 1.066153 0.138109 0.136 Uiso 1 1 calc R U . . .
H44C H 0.821615 1.045454 0.238999 0.136 Uiso 1 1 calc R U . . .
C45 C 1.0431(7) 1.1208(6) 0.1081(4) 0.0589(18) Uani 1 1 d . . . . .
H45A H 1.126220 1.098725 0.097764 0.088 Uiso 1 1 calc R U . . .
H45B H 0.982102 1.102190 0.052410 0.088 Uiso 1 1 calc R U . . .
H45C H 1.057971 1.204865 0.129691 0.088 Uiso 1 1 calc R U . . .
C46 C 1.0815(7) 1.0883(5) 0.2669(4) 0.0562(18) Uani 1 1 d . . . . .
H46A H 1.165431 1.066832 0.258249 0.084 Uiso 1 1 calc R U . . .
H46B H 1.094561 1.172874 0.285680 0.084 Uiso 1 1 calc R U . . .
H46C H 1.044880 1.047520 0.312517 0.084 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 N1 2.303(3) . ?
Cd1 O2 2.313(4) 2_665 ?
Cd1 N3 2.319(3) 1_564 ?
Cd1 O1 2.321(4) . ?
Cd1 O3 2.365(4) 1_455 ?
Cd1 O4 2.426(3) 1_455 ?
Cd1 C42 2.717(5) 1_455 ?
O1 C41 1.237(6) . ?
N1 C1 1.345(6) . ?
N1 C5 1.347(6) . ?
C1 C2 1.371(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(6) . ?
C2 H2A 0.9500 . ?
O2 C41 1.197(7) . ?
N2 C18 1.323(8) . ?
N2 C19 1.333(7) . ?
N3 C25 1.338(6) . ?
N3 C26 1.338(6) . ?
O3 C42 1.235(7) . ?
C3 C4 1.397(6) . ?
C3 C6 1.469(6) . ?
O4 C42 1.260(6) . ?
C4 C5 1.381(6) . ?
C4 H4A 0.9500 . ?
N4 C32 1.329(7) . ?
N4 C33 1.328(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.333(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.470(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(6) . ?
C8 C13 1.416(6) . ?
C9 C10 1.385(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.413(6) . ?
C10 C14 1.473(6) . ?
C11 C12 1.387(6) . ?
C11 C21 1.471(6) . ?
C12 C13 1.393(6) . ?
C12 H12A 0.9500 . ?
C13 C28 1.476(6) . ?
C14 C15 1.334(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.463(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(7) . ?
C16 C20 1.386(7) . ?
C17 C18 1.393(8) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.338(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.462(6) . ?
C22 H22A 0.9500 . ?
C23 C27 1.387(6) . ?
C23 C24 1.406(6) . ?
C24 C25 1.372(6) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.328(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.461(7) . ?
C29 H29A 0.9500 . ?
C30 C34 1.384(7) . ?
C30 C31 1.393(7) . ?
C31 C32 1.375(8) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.404(8) . ?
C35 C40 1.416(8) . ?
C35 C41 1.555(6) . ?
C36 C37 1.418(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(8) . ?
C37 C42 1.528(8) . ?
C38 C39 1.410(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.364(8) . ?
C39 C43 1.527(8) . ?
C40 H40A 0.9500 . ?
C43 C44 1.507(9) . ?
C43 C45 1.541(9) . ?
C43 C46 1.563(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
N1 Cd1 O2 90.36(14) . 2_665 ?
N1 Cd1 N3 167.15(13) . 1_564 ?
O2 Cd1 N3 95.30(14) 2_665 1_564 ?
N1 Cd1 O1 85.24(12) . . ?
O2 Cd1 O1 129.57(18) 2_665 . ?
N3 Cd1 O1 82.26(12) 1_564 . ?
N1 Cd1 O3 95.24(13) . 1_455 ?
O2 Cd1 O3 78.15(18) 2_665 1_455 ?
N3 Cd1 O3 97.20(14) 1_564 1_455 ?
O1 Cd1 O3 152.28(14) . 1_455 ?
N1 Cd1 O4 97.31(12) . 1_455 ?
O2 Cd1 O4 132.59(18) 2_665 1_455 ?
N3 Cd1 O4 87.35(12) 1_564 1_455 ?
O1 Cd1 O4 97.75(14) . 1_455 ?
O3 Cd1 O4 54.63(13) 1_455 1_455 ?
N1 Cd1 C42 97.12(14) . 1_455 ?
O2 Cd1 C42 105.07(19) 2_665 1_455 ?
N3 Cd1 C42 92.55(14) 1_564 1_455 ?
O1 Cd1 C42 125.35(15) . 1_455 ?
O3 Cd1 C42 27.01(15) 1_455 1_455 ?
O4 Cd1 C42 27.63(15) 1_455 1_455 ?
C41 O1 Cd1 110.4(3) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Cd1 119.4(3) . . ?
C5 N1 Cd1 122.8(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C41 O2 Cd1 167.7(5) . 2_665 ?
C18 N2 C19 115.6(5) . . ?
C25 N3 C26 117.3(4) . . ?
C25 N3 Cd1 120.9(3) . 1_546 ?
C26 N3 Cd1 120.9(3) . 1_546 ?
C42 O3 Cd1 92.6(3) . 1_655 ?
C2 C3 C4 117.8(4) . . ?
C2 C3 C6 117.5(4) . . ?
C4 C3 C6 124.7(4) . . ?
C42 O4 Cd1 89.1(3) . 1_655 ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C32 N4 C33 115.8(5) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C7 C6 C3 128.0(4) . . ?
C7 C6 H6A 116.0 . . ?
C3 C6 H6A 116.0 . . ?
C6 C7 C8 123.9(4) . . ?
C6 C7 H7A 118.0 . . ?
C8 C7 H7A 118.0 . . ?
C9 C8 C13 118.2(4) . . ?
C9 C8 C7 120.6(4) . . ?
C13 C8 C7 121.1(4) . . ?
C10 C9 C8 123.7(4) . . ?
C10 C9 H9A 118.2 . . ?
C8 C9 H9A 118.2 . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 C14 120.3(4) . . ?
C11 C10 C14 121.7(4) . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 C21 120.7(4) . . ?
C10 C11 C21 120.4(4) . . ?
C11 C12 C13 123.2(4) . . ?
C11 C12 H12A 118.4 . . ?
C13 C12 H12A 118.4 . . ?
C12 C13 C8 118.1(4) . . ?
C12 C13 C28 119.9(4) . . ?
C8 C13 C28 122.0(4) . . ?
C15 C14 C10 125.7(4) . . ?
C15 C14 H14A 117.1 . . ?
C10 C14 H14A 117.1 . . ?
C14 C15 C16 126.6(4) . . ?
C14 C15 H15A 116.7 . . ?
C16 C15 H15A 116.7 . . ?
C17 C16 C20 115.4(5) . . ?
C17 C16 C15 120.3(5) . . ?
C20 C16 C15 124.2(5) . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
N2 C18 C17 124.3(5) . . ?
N2 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
N2 C19 C20 124.1(5) . . ?
N2 C19 H19A 118.0 . . ?
C20 C19 H19A 118.0 . . ?
C19 C20 C16 120.5(5) . . ?
C19 C20 H20A 119.8 . . ?
C16 C20 H20A 119.8 . . ?
C22 C21 C11 125.5(4) . . ?
C22 C21 H21A 117.3 . . ?
C11 C21 H21A 117.3 . . ?
C21 C22 C23 124.8(4) . . ?
C21 C22 H22A 117.6 . . ?
C23 C22 H22A 117.6 . . ?
C27 C23 C24 116.5(4) . . ?
C27 C23 C22 119.5(4) . . ?
C24 C23 C22 124.0(4) . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
N3 C25 C24 123.4(4) . . ?
N3 C25 H25A 118.3 . . ?
C24 C25 H25A 118.3 . . ?
N3 C26 C27 123.0(4) . . ?
N3 C26 H26A 118.5 . . ?
C27 C26 H26A 118.5 . . ?
C26 C27 C23 120.0(4) . . ?
C26 C27 H27A 120.0 . . ?
C23 C27 H27A 120.0 . . ?
C29 C28 C13 125.3(4) . . ?
C29 C28 H28A 117.3 . . ?
C13 C28 H28A 117.3 . . ?
C28 C29 C30 126.1(4) . . ?
C28 C29 H29A 116.9 . . ?
C30 C29 H29A 116.9 . . ?
C34 C30 C31 116.0(5) . . ?
C34 C30 C29 123.9(4) . . ?
C31 C30 C29 120.1(4) . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
N4 C32 C31 124.1(5) . . ?
N4 C32 H32A 117.9 . . ?
C31 C32 H32A 117.9 . . ?
N4 C33 C34 124.4(5) . . ?
N4 C33 H33A 117.8 . . ?
C34 C33 H33A 117.8 . . ?
C33 C34 C30 119.7(5) . . ?
C33 C34 H34A 120.1 . . ?
C30 C34 H34A 120.1 . . ?
C36 C35 C40 118.8(5) . . ?
C36 C35 C41 121.0(5) . . ?
C40 C35 C41 120.1(5) . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 C42 118.3(5) . . ?
C36 C37 C42 121.7(5) . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C40 C39 C38 118.4(5) . . ?
C40 C39 C43 121.4(5) . . ?
C38 C39 C43 120.2(5) . . ?
C39 C40 C35 122.4(5) . . ?
C39 C40 H40A 118.8 . . ?
C35 C40 H40A 118.8 . . ?
O2 C41 O1 127.1(5) . . ?
O2 C41 C35 122.9(5) . . ?
O1 C41 C35 109.9(5) . . ?
O3 C42 O4 123.7(5) . . ?
O3 C42 C37 117.4(5) . . ?
O4 C42 C37 118.9(5) . . ?
O3 C42 Cd1 60.4(3) . 1_655 ?
O4 C42 Cd1 63.3(3) . 1_655 ?
C37 C42 Cd1 176.7(4) . 1_655 ?
C44 C43 C39 112.6(5) . . ?
C44 C43 C45 109.3(6) . . ?
C39 C43 C45 109.3(5) . . ?
C44 C43 C46 108.0(6) . . ?
C39 C43 C46 109.2(5) . . ?
C45 C43 C46 108.3(5) . . ?
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 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         1.524
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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 1570947'
_audit_update_record             
;
2017-11-04 deposited with the CCDC.
2017-11-14 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         'C46 H32 Cd N4 O4'
_chemical_formula_sum            'C46 H32 Cd N4 O4'
_chemical_formula_weight         817.13

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4896(9)
_cell_length_b                   9.5318(10)
_cell_length_c                   11.2454(10)
_cell_angle_alpha                82.451(8)
_cell_angle_beta                 88.668(8)
_cell_angle_gamma                81.155(9)
_cell_volume                     891.37(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1664
_cell_measurement_theta_min      3.0510
_cell_measurement_theta_max      28.9330

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             414
_exptl_transmission_factor_min   0.909
_exptl_transmission_factor_max   0.961
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS,(Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7044
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             3130
_reflns_number_gt                1919
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0453P)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         3130
_refine_ls_number_parameters     262
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.975
_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 0.500000 0.000000 0.000000 0.0618(3) Uani 1 2 d S . P . .
N1 N 0.7228(5) 0.1164(5) -0.0141(4) 0.0456(14) Uani 1 1 d . . . . .
N2 N 1.1762(10) 0.5708(8) 0.6693(5) 0.104(3) Uani 1 1 d . . . . .
C1 C 0.7576(6) 0.1947(6) 0.0699(4) 0.0437(16) Uani 1 1 d . . . . .
H1A H 0.685299 0.207258 0.134745 0.052 Uiso 1 1 calc R U . . .
C2 C 0.8935(6) 0.2575(6) 0.0661(4) 0.0387(14) Uani 1 1 d . . . . .
H2A H 0.913461 0.310359 0.128700 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0016(7) 0.2449(6) -0.0273(4) 0.0402(15) Uani 1 1 d . . . . .
C4 C 0.9619(8) 0.1650(7) -0.1159(5) 0.061(2) Uani 1 1 d . . . . .
H4A H 1.028860 0.154120 -0.183973 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8254(8) 0.1027(7) -0.1034(5) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.803582 0.046338 -0.162990 0.073 Uiso 1 1 calc R U . . .
C6 C 1.1497(6) 0.3060(6) -0.0407(5) 0.0446(16) Uani 1 1 d . . . . .
H6A H 1.207252 0.294982 -0.113236 0.054 Uiso 1 1 calc R U . . .
C7 C 1.2119(6) 0.3736(6) 0.0351(4) 0.0398(15) Uani 1 1 d . . . . .
H7A H 1.155130 0.384111 0.107958 0.048 Uiso 1 1 calc R U . . .
C8 C 1.3598(6) 0.4353(5) 0.0205(4) 0.0352(14) Uani 1 1 d . . . . .
C9 C 1.4374(6) 0.4440(6) -0.0901(4) 0.0398(15) Uani 1 1 d . . . . .
H9A H 1.394443 0.404283 -0.153013 0.048 Uiso 1 1 calc R U . . .
C10 C 1.4263(6) 0.4929(6) 0.1144(4) 0.0374(14) Uani 1 1 d . . . . .
C11 C 1.3537(6) 0.4872(6) 0.2351(4) 0.0426(16) Uani 1 1 d . . . . .
H11A H 1.295402 0.410939 0.259869 0.051 Uiso 1 1 calc R U . . .
C12 C 1.3634(7) 0.5799(6) 0.3118(5) 0.0515(18) Uani 1 1 d . . . . .
H12A H 1.415660 0.659375 0.284213 0.062 Uiso 1 1 calc R U . . .
C13 C 1.3024(8) 0.5723(7) 0.4331(5) 0.0541(18) Uani 1 1 d . . . . .
C14 C 1.2310(9) 0.4634(8) 0.4929(5) 0.076(2) Uani 1 1 d . . . . .
H14A H 1.222553 0.381723 0.454797 0.092 Uiso 1 1 calc R U . . .
C15 C 1.1722(10) 0.4707(9) 0.6062(6) 0.084(3) Uani 1 1 d . . . . .
H15A H 1.122856 0.392289 0.641511 0.101 Uiso 1 1 calc R U . . .
C16 C 1.188(5) 0.689(2) 0.6066(17) 0.124(13) Uani 0.55(3) 1 d . . P A 1
H16A H 1.147715 0.775285 0.637551 0.149 Uiso 0.55(3) 1 calc R U P A 1
C17 C 1.261(5) 0.696(3) 0.4907(17) 0.109(11) Uani 0.55(3) 1 d . . P A 1
H17A H 1.282537 0.786226 0.451643 0.131 Uiso 0.55(3) 1 calc R U P A 1
C17A C 1.350(2) 0.665(2) 0.5089(18) 0.046(5) Uiso 0.45(3) 1 d . . P A 2
H17B H 1.419355 0.732014 0.480759 0.055 Uiso 0.45(3) 1 calc R U P A 2
C16A C 1.295(2) 0.656(2) 0.6221(15) 0.048(5) Uiso 0.45(3) 1 d . . P A 2
H16B H 1.338194 0.709155 0.675440 0.058 Uiso 0.45(3) 1 calc R U P A 2
O1 O 0.4241(5) 0.1016(4) 0.1758(3) 0.0530(12) Uani 1 1 d . . . B -1
O2 O 0.5816(5) -0.1063(5) 0.1985(3) 0.0511(12) Uani 1 1 d . . . B -1
C18 C 0.5040(7) 0.0016(6) 0.2408(5) 0.0423(17) Uani 1 1 d . . . B -1
C19 C 0.5019(7) 0.0046(5) 0.3733(4) 0.0367(15) Uani 1 1 d . . . B -1
C20 C 0.3617(7) 0.0501(4) 0.4313(4) 0.0414(15) Uani 1 1 d . . . B -1
C21 C 0.2211(13) 0.1004(10) 0.3663(9) 0.043(3) Uani 0.5 1 d . . P B -1
H21A H 0.224871 0.107262 0.281240 0.052 Uiso 0.5 1 calc R U P B -1
C22 C 0.0814(17) 0.1391(12) 0.4198(11) 0.063(3) Uiso 0.5 1 d . . P B -1
H22A H -0.012324 0.169389 0.372978 0.075 Uiso 0.5 1 calc R U P B -1
C23 C 0.0734(18) 0.1349(12) 0.5477(12) 0.077(4) Uiso 0.5 1 d . . P B -1
H23A H -0.024732 0.161040 0.587267 0.093 Uiso 0.5 1 calc R U P B -1
C24 C 0.2165(13) 0.0906(10) 0.6127(10) 0.045(3) Uiso 0.5 1 d . . P B -1
H24A H 0.213389 0.088151 0.697429 0.054 Uiso 0.5 1 calc R U P B -1
C25 C 0.3590(6) 0.0513(5) 0.5588(4) 0.0381(14) Uani 1 1 d . . . 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 N1 2.328(4) 2_655 ?
Cd1 N1 2.328(4) . ?
Cd1 O1 2.348(4) . ?
Cd1 O2 2.399(3) . ?
Cd1 C18 2.711(5) . ?
N1 C5 1.321(7) . ?
N1 C1 1.342(6) . ?
N2 C16 1.264(19) . ?
N2 C15 1.267(9) . ?
N2 C16A 1.437(19) . ?
C1 C2 1.377(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.383(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(7) . ?
C3 C6 1.462(7) . ?
C4 C5 1.377(7) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.300(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.463(7) . ?
C7 H7A 0.9500 . ?
C8 C10 1.418(6) . ?
C8 C9 1.393(7) . ?
C9 C10 1.390(7) 2_865 ?
C9 H9A 0.9500 . ?
C10 C11 1.475(7) . ?
C11 C12 1.325(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.444(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.374(8) . ?
C13 C17A 1.42(2) . ?
C13 C17 1.42(2) . ?
C14 C15 1.363(9) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.43(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C17A C16A 1.34(3) . ?
C17A H17B 0.9500 . ?
C16A H16B 0.9500 . ?
O1 C18 1.243(6) . ?
O2 C18 1.275(7) . ?
C18 C19 1.493(7) . ?
C19 C20 1.382(8) . ?
C20 C21 1.401(11) . ?
C20 C25 1.435(6) . ?
C21 C22 1.340(17) . ?
C21 H21A 0.9500 . ?
C22 C23 1.434(18) . ?
C22 H22A 0.9500 . ?
C23 C24 1.411(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(13) . ?
C24 H24A 0.9500 . ?

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
N1 Cd1 N1 180.0 2_655 . ?
N1 Cd1 O1 90.74(15) 2_655 . ?
N1 Cd1 O1 89.26(15) . . ?
N1 Cd1 O2 91.01(13) 2_655 . ?
N1 Cd1 O2 88.99(13) . . ?
O1 Cd1 O2 55.27(14) . . ?
N1 Cd1 C18 91.60(14) 2_655 . ?
N1 Cd1 C18 88.40(14) . . ?
O1 Cd1 C18 27.24(16) . . ?
O2 Cd1 C18 28.04(15) . . ?
C5 N1 C1 116.7(4) . . ?
C5 N1 Cd1 121.0(3) . . ?
C1 N1 Cd1 122.2(4) . . ?
C16 N2 C15 112.6(9) . . ?
C15 N2 C16A 109.5(10) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 115.4(5) . . ?
C2 C3 C6 126.0(5) . . ?
C4 C3 C6 118.5(5) . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
N1 C5 C4 124.2(5) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C7 C6 C3 127.5(5) . . ?
C7 C6 H6A 116.2 . . ?
C3 C6 H6A 116.2 . . ?
C6 C7 C8 127.1(5) . . ?
C6 C7 H7A 116.4 . . ?
C8 C7 H7A 116.4 . . ?
C10 C8 C7 122.5(5) . . ?
C10 C8 C9 117.5(4) . . ?
C7 C8 C9 120.0(4) . . ?
C10 C9 C8 124.3(4) 2_865 . ?
C10 C9 H9A 117.9 2_865 . ?
C8 C9 H9A 117.9 . . ?
C9 C10 C8 118.2(5) 2_865 . ?
C9 C10 C11 120.3(4) 2_865 . ?
C8 C10 C11 121.5(4) . . ?
C12 C11 C10 125.3(5) . . ?
C12 C11 H11A 117.4 . . ?
C10 C11 H11A 117.4 . . ?
C11 C12 C13 126.6(5) . . ?
C11 C12 H12A 116.7 . . ?
C13 C12 H12A 116.7 . . ?
C14 C13 C17A 113.7(10) . . ?
C14 C13 C12 126.4(6) . . ?
C17A C13 C12 118.2(10) . . ?
C14 C13 C17 109.0(9) . . ?
C12 C13 C17 121.7(9) . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
N2 C15 C14 127.0(7) . . ?
N2 C15 H15A 116.5 . . ?
C14 C15 H15A 116.5 . . ?
N2 C16 C17 122.2(17) . . ?
N2 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C16 C17 C13 121.0(14) . . ?
C16 C17 H17A 119.5 . . ?
C13 C17 H17A 119.5 . . ?
C16A C17A C13 117.7(17) . . ?
C16A C17A H17B 121.1 . . ?
C13 C17A H17B 121.1 . . ?
C17A C16A N2 125.4(15) . . ?
C17A C16A H16B 117.3 . . ?
N2 C16A H16B 117.3 . . ?
C18 O1 Cd1 92.9(4) . . ?
C18 O2 Cd1 89.8(3) . . ?
O1 C18 O2 122.0(5) . . ?
O1 C18 C19 118.8(6) . . ?
O2 C18 C19 119.1(5) . . ?
O1 C18 Cd1 59.9(3) . . ?
O2 C18 Cd1 62.2(3) . . ?
C19 C18 Cd1 178.5(5) . . ?
C20 C19 C18 120.4(5) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 C25 118.8(7) . . ?
C19 C20 C25 120.5(5) . . ?
C22 C21 C20 122.3(9) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 120.0(12) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 117.6(14) . . ?
C24 C23 H23A 121.2 . . ?
C22 C23 H23A 121.2 . . ?
C23 C24 C25 122.6(10) . . ?
C23 C24 H24A 118.7 . . ?
C25 C24 H24A 118.7 . . ?
C24 C25 C20 118.3(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
C5 N1 C1 C2 -0.8(8) . . . . ?
Cd1 N1 C1 C2 176.3(4) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C6 -179.7(5) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C6 C3 C4 C5 178.0(5) . . . . ?
C1 N1 C5 C4 -1.0(9) . . . . ?
Cd1 N1 C5 C4 -178.1(5) . . . . ?
C3 C4 C5 N1 2.4(10) . . . . ?
C2 C3 C6 C7 5.1(10) . . . . ?
C4 C3 C6 C7 -174.7(6) . . . . ?
C3 C6 C7 C8 -179.5(5) . . . . ?
C6 C7 C8 C10 -172.7(5) . . . . ?
C6 C7 C8 C9 9.8(9) . . . . ?
C10 C8 C9 C10 -1.0(9) . . . 2_865 ?
C7 C8 C9 C10 176.6(5) . . . 2_865 ?
C7 C8 C10 C9 -176.6(5) . . . 2_865 ?
C9 C8 C10 C9 0.9(8) . . . 2_865 ?
C7 C8 C10 C11 3.1(8) . . . . ?
C9 C8 C10 C11 -179.3(5) . . . . ?
C9 C10 C11 C12 27.6(9) 2_865 . . . ?
C8 C10 C11 C12 -152.1(6) . . . . ?
C10 C11 C12 C13 -175.8(5) . . . . ?
C11 C12 C13 C14 3.8(11) . . . . ?
C11 C12 C13 C17A 168.0(10) . . . . ?
C11 C12 C13 C17 -154.6(19) . . . . ?
C17A C13 C14 C15 17.8(13) . . . . ?
C12 C13 C14 C15 -177.3(7) . . . . ?
C17 C13 C14 C15 -16.7(19) . . . . ?
C16 N2 C15 C14 24(3) . . . . ?
C16A N2 C15 C14 -18.4(15) . . . . ?
C13 C14 C15 N2 -1.0(15) . . . . ?
C15 N2 C16 C17 -27(3) . . . . ?
N2 C16 C17 C13 9(4) . . . . ?
C14 C13 C17 C16 13(3) . . . . ?
C12 C13 C17 C16 174.5(16) . . . . ?
C14 C13 C17A C16A -12.8(18) . . . . ?
C12 C13 C17A C16A -178.9(12) . . . . ?
C13 C17A C16A N2 -8(2) . . . . ?
C15 N2 C16A C17A 23(2) . . . . ?
Cd1 O1 C18 O2 -2.4(5) . . . . ?
Cd1 O1 C18 C19 -179.2(3) . . . . ?
Cd1 O2 C18 O1 2.4(5) . . . . ?
Cd1 O2 C18 C19 179.1(4) . . . . ?
O1 C18 C19 C20 40.0(5) . . . . ?
O2 C18 C19 C20 -136.8(4) . . . . ?
C18 C19 C20 C21 -3.0(4) . . . . ?
C18 C19 C20 C25 179.1(3) . . . . ?
C19 C20 C21 C22 176.8(6) . . . . ?
C25 C20 C21 C22 -5.3(10) . . . . ?
C20 C21 C22 C23 2.3(13) . . . . ?
C21 C22 C23 C24 0.7(13) . . . . ?
C22 C23 C24 C25 -0.6(12) . . . . ?
C23 C24 C25 C20 -2.3(10) . . . . ?
C21 C20 C25 C24 5.1(8) . . . . ?
C19 C20 C25 C24 -176.9(5) . . . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.484
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1570950'
_audit_update_record             
;
2017-11-04 deposited with the CCDC.
2017-11-14 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         'C43 H30 Cd N4 O6, C1.5 H3.5 N0.5 O0.5'
_chemical_formula_sum            'C44.5 H33.5 Cd N4.5 O6.5'

_chemical_formula_weight         847.67

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3534(10)
_cell_length_b                   11.1962(6)
_cell_length_c                   17.0285(12)
_cell_angle_alpha                91.043(5)
_cell_angle_beta                 99.268(7)
_cell_angle_gamma                101.857(6)
_cell_volume                     1903.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2486
_cell_measurement_theta_min      3.1130
_cell_measurement_theta_max      22.4980

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             859
_exptl_transmission_factor_min   0.893
_exptl_transmission_factor_max   0.939
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16350
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             6700
_reflns_number_gt                4128
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_publication_material  'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)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         6700
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_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 0.60120(5) -0.10544(4) 0.45011(3) 0.04186(19) Uani 1 1 d . . . . .
O1 O 0.6746(5) 0.0569(4) 0.5428(3) 0.0581(13) Uani 1 1 d . . . . .
O2 O 0.6069(5) 0.2057(3) 0.6017(3) 0.0525(12) Uani 1 1 d . . . . .
O3 O 0.9194(5) 0.5435(4) 0.7563(4) 0.0865(19) Uani 1 1 d . . . . .
H3A H 0.942788 0.605929 0.786555 0.130 Uiso 1 1 calc R U . . .
O4 O 1.1345(6) 0.5369(4) 0.7894(3) 0.0818(18) Uani 1 1 d . . . . .
O5 O 1.3144(5) 0.2461(4) 0.6345(3) 0.0733(16) Uani 1 1 d . . . . .
O6 O 1.1762(5) 0.1011(4) 0.5557(3) 0.0591(13) Uani 1 1 d . . . . .
N1 N 0.5869(6) 0.0268(4) 0.3493(3) 0.0463(14) Uani 1 1 d . . . . .
N2 N 1.2051(9) 0.9129(7) 0.1158(6) 0.117(3) Uani 1 1 d . . . . .
N3 N 0.5911(6) 0.7647(4) -0.4465(3) 0.0478(14) Uani 1 1 d . . . . .
N4 N 0.0145(7) -0.2255(6) -0.1948(5) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.6681(7) 0.1374(6) 0.3527(4) 0.0545(19) Uani 1 1 d . . . . .
H1A H 0.728877 0.163986 0.399976 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6666(7) 0.2140(6) 0.2903(4) 0.0550(19) Uani 1 1 d . . . . .
H2B H 0.723658 0.291796 0.296140 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5821(7) 0.1768(6) 0.2197(4) 0.0517(18) Uani 1 1 d . . . . .
C4 C 0.4959(8) 0.0633(6) 0.2143(4) 0.058(2) Uani 1 1 d . . . . .
H4B H 0.434190 0.034938 0.167660 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5046(8) -0.0055(6) 0.2796(4) 0.058(2) Uani 1 1 d . . . . .
H5A H 0.447241 -0.083037 0.275208 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5878(8) 0.2552(6) 0.1519(5) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.640285 0.334635 0.162911 0.082 Uiso 1 1 calc R U . . .
C7 C 0.5293(8) 0.2288(6) 0.0781(5) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.469570 0.152652 0.067260 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5474(8) 0.3064(6) 0.0100(4) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.6419(8) 0.4152(6) 0.0203(4) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.690944 0.438555 0.071589 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6678(8) 0.4907(6) -0.0403(5) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.5916(8) 0.4604(6) -0.1173(4) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.4943(8) 0.3524(6) -0.1276(4) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.441551 0.331135 -0.178101 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4722(8) 0.2750(5) -0.0663(5) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.7776(9) 0.6038(6) -0.0207(5) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.770445 0.674158 -0.049000 0.080 Uiso 1 1 calc R U . . .
C15 C 0.8832(9) 0.6071(6) 0.0346(5) 0.073(2) Uani 1 1 d . . . . .
H15A H 0.889300 0.533828 0.059658 0.087 Uiso 1 1 calc R U . . .
C16 C 0.9928(9) 0.7134(7) 0.0615(5) 0.072(2) Uani 1 1 d . . . . .
C17 C 1.1160(10) 0.6973(8) 0.0985(6) 0.092(3) Uani 1 1 d . . . . .
H17A H 1.131506 0.618240 0.106557 0.111 Uiso 1 1 calc R U . . .
C18 C 1.2172(10) 0.7993(9) 0.1237(6) 0.108(4) Uani 1 1 d . . . . .
H18A H 1.300659 0.785866 0.148363 0.130 Uiso 1 1 calc R U . . .
C19 C 1.0883(11) 0.9264(8) 0.0836(7) 0.117(4) Uani 1 1 d . . . . .
H19A H 1.074780 1.006567 0.078441 0.140 Uiso 1 1 calc R U . . .
C20 C 0.9800(10) 0.8305(8) 0.0558(6) 0.095(3) Uani 1 1 d . . . . .
H20A H 0.897461 0.847757 0.032817 0.114 Uiso 1 1 calc R U . . .
C21 C 0.6122(8) 0.5381(6) -0.1848(5) 0.067(2) Uani 1 1 d . . . . .
H21A H 0.672597 0.613494 -0.172147 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5577(9) 0.5168(7) -0.2604(5) 0.070(2) Uani 1 1 d . . . . .
H22A H 0.502814 0.439383 -0.275797 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5758(8) 0.6025(6) -0.3208(4) 0.058(2) Uani 1 1 d . . . . .
C24 C 0.6624(8) 0.7161(7) -0.3110(5) 0.068(2) Uani 1 1 d . . . . .
H24A H 0.717424 0.741780 -0.261663 0.081 Uiso 1 1 calc R U . . .
C25 C 0.6671(8) 0.7933(6) -0.3761(5) 0.063(2) Uani 1 1 d . . . . .
H25A H 0.727785 0.869152 -0.368613 0.075 Uiso 1 1 calc R U . . .
C26 C 0.5056(8) 0.6578(6) -0.4556(4) 0.062(2) Uani 1 1 d . . . . .
H26A H 0.449200 0.636226 -0.504983 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4955(8) 0.5751(6) -0.3946(5) 0.067(2) Uani 1 1 d . . . . .
H27A H 0.433305 0.500197 -0.404156 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3730(8) 0.1596(6) -0.0841(5) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.369787 0.106094 -0.042212 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2884(8) 0.1201(6) -0.1495(5) 0.068(2) Uani 1 1 d . . . . .
H29A H 0.287294 0.172730 -0.191919 0.081 Uiso 1 1 calc R U . . .
C30 C 0.1947(8) 0.0003(7) -0.1626(5) 0.067(2) Uani 1 1 d . . . . .
C31 C 0.1071(9) -0.0290(7) -0.2328(5) 0.085(3) Uani 1 1 d . . . . .
H31A H 0.106609 0.027676 -0.272815 0.102 Uiso 1 1 calc R U . . .
C32 C 0.0203(9) -0.1403(8) -0.2451(6) 0.089(3) Uani 1 1 d . . . . .
H32A H -0.039381 -0.155915 -0.293731 0.107 Uiso 1 1 calc R U . . .
C33 C 0.0983(10) -0.1998(6) -0.1244(6) 0.083(3) Uani 1 1 d . . . . .
H33A H 0.093840 -0.259315 -0.086188 0.100 Uiso 1 1 calc R U . . .
C34 C 0.1908(9) -0.0900(6) -0.1053(5) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.248893 -0.076284 -0.056086 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6960(7) 0.1544(5) 0.5844(4) 0.0428(16) Uani 1 1 d . . . . .
C36 C 0.8401(6) 0.2160(5) 0.6190(4) 0.0429(16) Uani 1 1 d . . . . .
C37 C 0.8638(7) 0.3208(5) 0.6709(4) 0.0460(17) Uani 1 1 d . . . . .
H37A H 0.791442 0.350437 0.684870 0.055 Uiso 1 1 calc R U . . .
C38 C 0.9944(7) 0.3798(5) 0.7014(4) 0.0485(18) Uani 1 1 d . . . . .
C39 C 1.1002(7) 0.3348(5) 0.6813(4) 0.0490(18) Uani 1 1 d . . . . .
H39A H 1.188225 0.374271 0.703146 0.059 Uiso 1 1 calc R U . . .
C40 C 1.0795(7) 0.2322(5) 0.6295(4) 0.0482(18) Uani 1 1 d . . . . .
C41 C 0.9469(7) 0.1721(5) 0.5999(4) 0.0465(17) Uani 1 1 d . . . . .
H41A H 0.930845 0.100909 0.566518 0.056 Uiso 1 1 calc R U . . .
C42 C 1.0254(8) 0.4923(6) 0.7534(5) 0.062(2) Uani 1 1 d . . . . .
C43 C 1.1980(7) 0.1908(6) 0.6056(4) 0.0477(17) 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
Cd1 O2 2.245(4) 2_656 ?
Cd1 N1 2.294(5) . ?
Cd1 O6 2.313(5) 2_756 ?
Cd1 N3 2.305(5) 1_546 ?
Cd1 O1 2.305(4) . ?
Cd1 O5 2.492(5) 2_756 ?
Cd1 C43 2.748(7) 2_756 ?
O1 C35 1.250(7) . ?
O2 C35 1.252(7) . ?
O3 C42 1.346(9) . ?
O3 H3A 0.8300 . ?
O4 C42 1.197(8) . ?
O5 C43 1.252(8) . ?
O6 C43 1.263(8) . ?
N1 C5 1.341(8) . ?
N1 C1 1.340(7) . ?
N2 C19 1.284(12) . ?
N2 C18 1.310(10) . ?
N3 C26 1.325(8) . ?
N3 C25 1.318(8) . ?
N4 C33 1.350(10) . ?
N4 C32 1.292(10) . ?
C1 C2 1.378(8) . ?
C1 H1A 0.9400 . ?
C2 C3 1.369(9) . ?
C2 H2B 0.9400 . ?
C3 C4 1.387(9) . ?
C3 C6 1.465(9) . ?
C4 C5 1.365(9) . ?
C4 H4B 0.9400 . ?
C5 H5A 0.9400 . ?
C6 C7 1.304(9) . ?
C6 H6A 0.9400 . ?
C7 C8 1.474(9) . ?
C7 H7A 0.9400 . ?
C8 C9 1.386(9) . ?
C8 C13 1.401(9) . ?
C9 C10 1.370(9) . ?
C9 H9A 0.9400 . ?
C10 C11 1.414(9) . ?
C10 C14 1.509(9) . ?
C11 C12 1.394(9) . ?
C11 C21 1.469(9) . ?
C12 C13 1.386(9) . ?
C12 H12A 0.9400 . ?
C13 C28 1.468(9) . ?
C14 C15 1.318(10) . ?
C14 H14A 0.9400 . ?
C15 C16 1.473(10) . ?
C15 H15A 0.9400 . ?
C16 C17 1.378(11) . ?
C16 C20 1.348(10) . ?
C17 C18 1.391(11) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C19 C20 1.397(11) . ?
C19 H19A 0.9400 . ?
C20 H20A 0.9400 . ?
C21 C22 1.317(10) . ?
C21 H21A 0.9400 . ?
C22 C23 1.428(9) . ?
C22 H22A 0.9400 . ?
C23 C24 1.387(9) . ?
C23 C27 1.382(9) . ?
C24 C25 1.419(9) . ?
C24 H24A 0.9400 . ?
C25 H25A 0.9400 . ?
C26 C27 1.406(9) . ?
C26 H26A 0.9400 . ?
C27 H27A 0.9400 . ?
C28 C29 1.309(10) . ?
C28 H28A 0.9400 . ?
C29 C30 1.475(9) . ?
C29 H29A 0.9400 . ?
C30 C31 1.368(10) . ?
C30 C34 1.416(10) . ?
C31 C32 1.369(10) . ?
C31 H31A 0.9400 . ?
C32 H32A 0.9400 . ?
C33 C34 1.391(10) . ?
C33 H33A 0.9400 . ?
C34 H34 0.9400 . ?
C35 C36 1.526(8) . ?
C36 C41 1.380(8) . ?
C36 C37 1.412(8) . ?
C37 C38 1.389(9) . ?
C37 H37A 0.9400 . ?
C38 C39 1.383(9) . ?
C38 C42 1.475(9) . ?
C39 C40 1.394(9) . ?
C39 H39A 0.9400 . ?
C40 C41 1.406(9) . ?
C40 C43 1.508(9) . ?
C41 H41A 0.9400 . ?

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
O2 Cd1 N1 88.17(17) 2_656 . ?
O2 Cd1 O6 141.92(17) 2_656 2_756 ?
N1 Cd1 O6 91.72(19) . 2_756 ?
O2 Cd1 N3 87.29(17) 2_656 1_546 ?
N1 Cd1 N3 173.3(2) . 1_546 ?
O6 Cd1 N3 94.90(18) 2_756 1_546 ?
O2 Cd1 O1 130.68(18) 2_656 . ?
N1 Cd1 O1 90.47(17) . . ?
O6 Cd1 O1 87.39(17) 2_756 . ?
N3 Cd1 O1 88.74(17) 1_546 . ?
O2 Cd1 O5 87.64(17) 2_656 2_756 ?
N1 Cd1 O5 91.03(18) . 2_756 ?
O6 Cd1 O5 54.29(15) 2_756 2_756 ?
N3 Cd1 O5 93.71(18) 1_546 2_756 ?
O1 Cd1 O5 141.68(17) . 2_756 ?
O2 Cd1 C43 114.7(2) 2_656 2_756 ?
N1 Cd1 C43 91.88(19) . 2_756 ?
O6 Cd1 C43 27.20(17) 2_756 2_756 ?
N3 Cd1 C43 94.51(19) 1_546 2_756 ?
O1 Cd1 C43 114.6(2) . 2_756 ?
O5 Cd1 C43 27.09(17) 2_756 2_756 ?
C35 O1 Cd1 167.9(5) . . ?
C35 O2 Cd1 113.2(4) . 2_656 ?
C42 O3 H3A 109.5 . . ?
C43 O5 Cd1 87.9(4) . 2_756 ?
C43 O6 Cd1 96.0(4) . 2_756 ?
C5 N1 C1 115.0(5) . . ?
C5 N1 Cd1 122.1(4) . . ?
C1 N1 Cd1 122.7(4) . . ?
C19 N2 C18 115.1(8) . . ?
C26 N3 C25 117.1(6) . . ?
C26 N3 Cd1 120.6(5) . 1_564 ?
C25 N3 Cd1 122.3(4) . 1_564 ?
C33 N4 C32 116.6(7) . . ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2B 120.0 . . ?
C1 C2 H2B 120.0 . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 C6 119.7(6) . . ?
C4 C3 C6 121.9(7) . . ?
C3 C4 C5 117.1(7) . . ?
C3 C4 H4B 121.4 . . ?
C5 C4 H4B 121.4 . . ?
N1 C5 C4 126.4(6) . . ?
N1 C5 H5A 116.8 . . ?
C4 C5 H5A 116.8 . . ?
C7 C6 C3 128.2(7) . . ?
C7 C6 H6A 115.9 . . ?
C3 C6 H6A 115.9 . . ?
C6 C7 C8 126.5(7) . . ?
C6 C7 H7A 116.8 . . ?
C8 C7 H7A 116.8 . . ?
C9 C8 C13 117.4(6) . . ?
C9 C8 C7 119.9(7) . . ?
C13 C8 C7 122.7(6) . . ?
C10 C9 C8 123.6(7) . . ?
C10 C9 H9A 118.2 . . ?
C8 C9 H9A 118.2 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 C14 117.6(7) . . ?
C11 C10 C14 123.0(6) . . ?
C12 C11 C10 117.2(6) . . ?
C12 C11 C21 120.4(7) . . ?
C10 C11 C21 122.4(6) . . ?
C13 C12 C11 122.7(7) . . ?
C13 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C12 C13 C8 119.6(6) . . ?
C12 C13 C28 118.7(7) . . ?
C8 C13 C28 121.7(6) . . ?
C15 C14 C10 122.1(7) . . ?
C15 C14 H14A 119.0 . . ?
C10 C14 H14A 119.0 . . ?
C14 C15 C16 126.9(7) . . ?
C14 C15 H15A 116.6 . . ?
C16 C15 H15A 116.6 . . ?
C17 C16 C20 115.4(8) . . ?
C17 C16 C15 120.5(7) . . ?
C20 C16 C15 124.0(8) . . ?
C16 C17 C18 119.2(9) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
N2 C18 C17 124.9(9) . . ?
N2 C18 H18A 117.6 . . ?
C17 C18 H18A 117.6 . . ?
N2 C19 C20 124.7(10) . . ?
N2 C19 H19A 117.7 . . ?
C20 C19 H19A 117.7 . . ?
C16 C20 C19 120.6(10) . . ?
C16 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C11 129.0(7) . . ?
C22 C21 H21A 115.5 . . ?
C11 C21 H21A 115.5 . . ?
C21 C22 C23 124.8(7) . . ?
C21 C22 H22A 117.6 . . ?
C23 C22 H22A 117.6 . . ?
C24 C23 C27 115.9(6) . . ?
C24 C23 C22 125.7(7) . . ?
C27 C23 C22 118.2(6) . . ?
C23 C24 C25 119.5(7) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
N3 C25 C24 123.7(6) . . ?
N3 C25 H25A 118.1 . . ?
C24 C25 H25A 118.1 . . ?
N3 C26 C27 122.9(7) . . ?
N3 C26 H26A 118.5 . . ?
C27 C26 H26A 118.5 . . ?
C26 C27 C23 120.8(6) . . ?
C26 C27 H27A 119.6 . . ?
C23 C27 H27A 119.6 . . ?
C29 C28 C13 129.7(7) . . ?
C29 C28 H28A 115.2 . . ?
C13 C28 H28A 115.2 . . ?
C28 C29 C30 125.7(7) . . ?
C28 C29 H29A 117.2 . . ?
C30 C29 H29A 117.2 . . ?
C31 C30 C34 116.7(7) . . ?
C31 C30 C29 120.4(8) . . ?
C34 C30 C29 123.0(7) . . ?
C30 C31 C32 120.5(8) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
N4 C32 C31 124.8(9) . . ?
N4 C32 H32A 117.6 . . ?
C31 C32 H32A 117.6 . . ?
N4 C33 C34 123.6(8) . . ?
N4 C33 H33A 118.2 . . ?
C34 C33 H33A 118.2 . . ?
C33 C34 C30 117.8(8) . . ?
C33 C34 H34 121.1 . . ?
C30 C34 H34 121.1 . . ?
O1 C35 O2 124.9(6) . . ?
O1 C35 C36 118.9(6) . . ?
O2 C35 C36 116.2(6) . . ?
C41 C36 C37 119.7(6) . . ?
C41 C36 C35 121.4(6) . . ?
C37 C36 C35 118.9(6) . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 C42 118.0(6) . . ?
C37 C38 C42 122.1(7) . . ?
C40 C39 C38 121.6(6) . . ?
C40 C39 H39A 119.2 . . ?
C38 C39 H39A 119.2 . . ?
C39 C40 C41 118.2(7) . . ?
C39 C40 C43 119.7(6) . . ?
C41 C40 C43 122.1(6) . . ?
C40 C41 C36 121.0(6) . . ?
C40 C41 H41A 119.5 . . ?
C36 C41 H41A 119.5 . . ?
O4 C42 O3 121.9(6) . . ?
O4 C42 C38 124.2(8) . . ?
O3 C42 C38 113.9(7) . . ?
O5 C43 O6 121.8(7) . . ?
O5 C43 C40 119.8(6) . . ?
O6 C43 C40 118.4(6) . . ?
O5 C43 Cd1 65.0(4) . 2_756 ?
O6 C43 Cd1 56.8(3) . 2_756 ?
C40 C43 Cd1 174.8(5) . 2_756 ?

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
C5 N1 C1 C2 1.1(10) . . . . ?
Cd1 N1 C1 C2 175.3(5) . . . . ?
N1 C1 C2 C3 -1.9(11) . . . . ?
C1 C2 C3 C4 2.4(11) . . . . ?
C1 C2 C3 C6 -175.7(7) . . . . ?
C2 C3 C4 C5 -2.0(11) . . . . ?
C6 C3 C4 C5 176.1(7) . . . . ?
C1 N1 C5 C4 -0.8(11) . . . . ?
Cd1 N1 C5 C4 -175.0(6) . . . . ?
C3 C4 C5 N1 1.3(12) . . . . ?
C2 C3 C6 C7 169.9(9) . . . . ?
C4 C3 C6 C7 -8.1(13) . . . . ?
C3 C6 C7 C8 -173.9(8) . . . . ?
C6 C7 C8 C9 5.3(13) . . . . ?
C6 C7 C8 C13 -174.7(8) . . . . ?
C13 C8 C9 C10 -2.0(12) . . . . ?
C7 C8 C9 C10 178.0(7) . . . . ?
C8 C9 C10 C11 2.7(12) . . . . ?
C8 C9 C10 C14 -177.6(7) . . . . ?
C9 C10 C11 C12 -1.1(11) . . . . ?
C14 C10 C11 C12 179.2(7) . . . . ?
C9 C10 C11 C21 178.9(7) . . . . ?
C14 C10 C11 C21 -0.9(12) . . . . ?
C10 C11 C12 C13 -1.0(12) . . . . ?
C21 C11 C12 C13 179.0(7) . . . . ?
C11 C12 C13 C8 1.6(12) . . . . ?
C11 C12 C13 C28 -176.4(8) . . . . ?
C9 C8 C13 C12 -0.1(11) . . . . ?
C7 C8 C13 C12 179.9(7) . . . . ?
C9 C8 C13 C28 177.8(7) . . . . ?
C7 C8 C13 C28 -2.2(12) . . . . ?
C9 C10 C14 C15 31.3(12) . . . . ?
C11 C10 C14 C15 -148.9(9) . . . . ?
C10 C14 C15 C16 -176.7(8) . . . . ?
C14 C15 C16 C17 -157.9(10) . . . . ?
C14 C15 C16 C20 25.4(15) . . . . ?
C20 C16 C17 C18 -2.5(15) . . . . ?
C15 C16 C17 C18 -179.5(9) . . . . ?
C19 N2 C18 C17 1.6(18) . . . . ?
C16 C17 C18 N2 0.6(18) . . . . ?
C18 N2 C19 C20 -2.0(19) . . . . ?
C17 C16 C20 C19 2.2(15) . . . . ?
C15 C16 C20 C19 179.1(9) . . . . ?
N2 C19 C20 C16 0.1(19) . . . . ?
C12 C11 C21 C22 -6.5(13) . . . . ?
C10 C11 C21 C22 173.5(9) . . . . ?
C11 C21 C22 C23 174.6(8) . . . . ?
C21 C22 C23 C24 6.4(14) . . . . ?
C21 C22 C23 C27 -169.5(8) . . . . ?
C27 C23 C24 C25 -2.3(12) . . . . ?
C22 C23 C24 C25 -178.3(8) . . . . ?
C26 N3 C25 C24 0.5(11) . . . . ?
Cd1 N3 C25 C24 179.3(6) 1_564 . . . ?
C23 C24 C25 N3 1.4(12) . . . . ?
C25 N3 C26 C27 -1.3(11) . . . . ?
Cd1 N3 C26 C27 179.9(6) 1_564 . . . ?
N3 C26 C27 C23 0.2(12) . . . . ?
C24 C23 C27 C26 1.6(12) . . . . ?
C22 C23 C27 C26 177.9(7) . . . . ?
C12 C13 C28 C29 -7.5(13) . . . . ?
C8 C13 C28 C29 174.6(9) . . . . ?
C13 C28 C29 C30 178.0(8) . . . . ?
C28 C29 C30 C31 177.5(9) . . . . ?
C28 C29 C30 C34 -3.4(14) . . . . ?
C34 C30 C31 C32 0.6(14) . . . . ?
C29 C30 C31 C32 179.8(9) . . . . ?
C33 N4 C32 C31 2.0(15) . . . . ?
C30 C31 C32 N4 -1.4(16) . . . . ?
C32 N4 C33 C34 -2.0(14) . . . . ?
N4 C33 C34 C30 1.5(13) . . . . ?
C31 C30 C34 C33 -0.7(12) . . . . ?
C29 C30 C34 C33 -179.8(8) . . . . ?
Cd1 O1 C35 O2 41(3) . . . . ?
Cd1 O1 C35 C36 -140.7(19) . . . . ?
Cd1 O2 C35 O1 -0.2(8) 2_656 . . . ?
Cd1 O2 C35 C36 -178.8(4) 2_656 . . . ?
O1 C35 C36 C41 5.5(9) . . . . ?
O2 C35 C36 C41 -175.9(6) . . . . ?
O1 C35 C36 C37 -175.1(6) . . . . ?
O2 C35 C36 C37 3.5(9) . . . . ?
C41 C36 C37 C38 1.0(10) . . . . ?
C35 C36 C37 C38 -178.4(6) . . . . ?
C36 C37 C38 C39 -0.7(10) . . . . ?
C36 C37 C38 C42 177.5(6) . . . . ?
C37 C38 C39 C40 1.4(10) . . . . ?
C42 C38 C39 C40 -176.9(6) . . . . ?
C38 C39 C40 C41 -2.2(10) . . . . ?
C38 C39 C40 C43 176.5(6) . . . . ?
C39 C40 C41 C36 2.5(10) . . . . ?
C43 C40 C41 C36 -176.2(6) . . . . ?
C37 C36 C41 C40 -1.9(10) . . . . ?
C35 C36 C41 C40 177.5(6) . . . . ?
C39 C38 C42 O4 -12.2(12) . . . . ?
C37 C38 C42 O4 169.6(7) . . . . ?
C39 C38 C42 O3 166.8(6) . . . . ?
C37 C38 C42 O3 -11.5(10) . . . . ?
Cd1 O5 C43 O6 1.3(7) 2_756 . . . ?
Cd1 O5 C43 C40 -177.8(5) 2_756 . . . ?
Cd1 O6 C43 O5 -1.4(7) 2_756 . . . ?
Cd1 O6 C43 C40 177.8(5) 2_756 . . . ?
C39 C40 C43 O5 2.4(10) . . . . ?
C41 C40 C43 O5 -178.9(6) . . . . ?
C39 C40 C43 O6 -176.7(6) . . . . ?
C41 C40 C43 O6 1.9(10) . . . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.098



