# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_150509e
_database_code_depnum_ccdc_archive 'CCDC 1402587'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2017-01-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H24 Cd N6 O4'
_chemical_formula_weight         705.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3405(15)
_cell_length_b                   13.6821(11)
_cell_length_c                   25.213(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.982(2)
_cell_angle_gamma                90.00
_cell_volume                     5621.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4699
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      21.069

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8382
_exptl_absorpt_correction_T_max  0.8681
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27885
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9891
_reflns_number_gt                4924
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0484P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9891
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.45139(2) 0.27461(3) 0.821184(13) 0.04473(15) Uani 1 1 d . . .
N1 N 0.4447(3) 0.5993(3) 0.84017(16) 0.0590(13) Uani 1 1 d . . .
N2 N 0.4312(3) 0.4425(3) 0.81917(17) 0.0589(13) Uani 1 1 d . . .
N3 N 0.5759(3) 0.7744(3) 1.01338(15) 0.0484(11) Uani 1 1 d . . .
C5 C 0.6504(4) 0.8096(4) 1.0990(2) 0.0724(18) Uani 1 1 d . . .
H5 H 0.6918 0.8360 1.1297 0.087 Uiso 1 1 calc R . .
N5 N 0.4642(3) 0.1058(3) 0.81715(18) 0.0574(13) Uani 1 1 d . . .
N6 N 0.4817(3) -0.0504(3) 0.83639(17) 0.0564(13) Uani 1 1 d . . .
O1 O 0.3000(2) 0.2523(3) 0.75825(16) 0.0845(13) Uani 1 1 d . . .
O2 O 0.3974(2) 0.2709(3) 0.72336(12) 0.0608(10) Uani 1 1 d . . .
O3 O 0.5894(3) 0.2982(4) 0.8975(2) 0.1123(18) Uani 1 1 d . . .
O4 O 0.5817(2) 0.2872(3) 0.81008(16) 0.0765(12) Uani 1 1 d . . .
C1 C 0.4730(3) 0.5089(4) 0.8540(2) 0.0510(15) Uani 1 1 d . . .
H1 H 0.5184 0.4947 0.8856 0.061 Uiso 1 1 calc R . .
C2 C 0.3712(4) 0.4914(5) 0.7805(3) 0.110(3) Uani 1 1 d . . .
H2 H 0.3310 0.4636 0.7496 0.133 Uiso 1 1 calc R . .
C3 C 0.3784(4) 0.5881(5) 0.7935(3) 0.111(3) Uani 1 1 d . . .
H3 H 0.3437 0.6376 0.7737 0.134 Uiso 1 1 calc R . .
C6 C 0.6409(4) 0.8266(4) 1.0444(2) 0.0723(18) Uani 1 1 d . . .
H6 H 0.6733 0.8669 1.0309 0.087 Uiso 1 1 calc R . .
N4 N 0.5912(3) 0.7485(3) 1.10251(15) 0.0527(12) Uani 1 1 d . . .
C4 C 0.5481(3) 0.7298(4) 1.0501(2) 0.0545(14) Uani 1 1 d . . .
H4 H 0.5023 0.6892 1.0394 0.065 Uiso 1 1 calc R . .
C7 C 0.4790(3) 0.0389(4) 0.8552(2) 0.0531(15) Uani 1 1 d . A .
H7 H 0.4870 0.0525 0.8928 0.064 Uiso 1 1 calc R . .
C8 C 0.491(3) -0.0363(19) 0.7871(12) 0.062(7) Uani 0.54(6) 1 d P A 1
H8 H 0.5031 -0.0839 0.7648 0.075 Uiso 0.54(6) 1 calc PR A 1
C9 C 0.479(2) 0.059(2) 0.7749(11) 0.057(6) Uani 0.54(6) 1 d P A 1
H9 H 0.4817 0.0884 0.7422 0.068 Uiso 0.54(6) 1 calc PR A 1
C10 C 0.4748(3) 0.6888(4) 0.8686(2) 0.0461(14) Uani 1 1 d . . .
C11 C 0.5109(3) 0.6873(4) 0.9255(2) 0.0486(14) Uani 1 1 d . . .
H11 H 0.5165 0.6289 0.9453 0.058 Uiso 1 1 calc R . .
C12 C 0.5396(3) 0.7741(4) 0.95383(18) 0.0454(12) Uani 1 1 d . . .
C13 C 0.5309(3) 0.8612(4) 0.92427(19) 0.0469(14) Uani 1 1 d . . .
H13 H 0.5502 0.9194 0.9432 0.056 Uiso 1 1 calc R . .
C14 C 0.4933(3) 0.8603(4) 0.8665(2) 0.0436(13) Uani 1 1 d . . .
C15 C 0.4662(3) 0.7739(4) 0.83849(18) 0.0467(13) Uani 1 1 d . . .
H15 H 0.4423 0.7732 0.7994 0.056 Uiso 1 1 calc R . .
C16 C 0.3252(4) 0.2537(5) 0.7176(2) 0.0709(19) Uani 1 1 d . . .
C17 C 0.267(4) 0.212(2) 0.662(2) 0.086(11) Uani 0.571(4) 1 d P . 1
C18 C 0.1901(9) 0.1870(13) 0.6524(5) 0.085(4) Uani 0.571(4) 1 d P . 1
H18 H 0.1710 0.1861 0.6827 0.102 Uiso 0.571(4) 1 calc PR . 1
C19 C 0.1370(7) 0.1620(11) 0.6003(5) 0.094(4) Uani 0.571(4) 1 d P . 1
H19 H 0.0822 0.1499 0.5954 0.113 Uiso 0.571(4) 1 calc PR . 1
C20 C 0.1630(8) 0.1545(12) 0.5561(5) 0.095(5) Uani 0.571(4) 1 d P . 1
C21 C 0.2435(10) 0.1795(13) 0.5647(6) 0.093(5) Uani 0.571(4) 1 d P . 1
H21 H 0.2624 0.1778 0.5344 0.111 Uiso 0.571(4) 1 calc PR . 1
C22 C 0.297(4) 0.207(2) 0.618(2) 0.089(10) Uani 0.571(4) 1 d P . 1
H22 H 0.3517 0.2218 0.6230 0.107 Uiso 0.571(4) 1 calc PR . 1
C23 C 0.6207(4) 0.2967(5) 0.8598(3) 0.087(2) Uani 1 1 d . . .
C24 C 0.7117(19) 0.3308(19) 0.8794(13) 0.101(9) Uani 0.571(4) 1 d P . 1
C25 C 0.7614(8) 0.3443(13) 0.9328(6) 0.102(5) Uani 0.571(4) 1 d P . 1
H25 H 0.7378 0.3437 0.9608 0.122 Uiso 0.571(4) 1 calc PR . 1
C26 C 0.8438(9) 0.3589(12) 0.9491(6) 0.114(5) Uani 0.571(4) 1 d P . 1
H26 H 0.8742 0.3642 0.9874 0.136 Uiso 0.571(4) 1 calc PR . 1
C27 C 0.8804(8) 0.3654(12) 0.9132(5) 0.099(5) Uani 0.571(4) 1 d P . 1
C28 C 0.8308(10) 0.3494(13) 0.8567(5) 0.110(5) Uani 0.571(4) 1 d P . 1
H28 H 0.8552 0.3476 0.8291 0.132 Uiso 0.571(4) 1 calc PR . 1
C29 C 0.7511(13) 0.3370(16) 0.8416(9) 0.104(7) Uani 0.571(4) 1 d P . 1
H29 H 0.7206 0.3323 0.8034 0.124 Uiso 0.571(4) 1 calc PR . 1
C30 C 0.1077(8) 0.1196(11) 0.4993(5) 0.105(5) Uani 0.571(4) 1 d P . 1
C31 C 0.0250(7) 0.1404(11) 0.4827(4) 0.105(5) Uani 0.571(4) 1 d P . 1
H31 H 0.0052 0.1756 0.5069 0.126 Uiso 0.571(4) 1 calc PR . 1
C32 C -0.0291(8) 0.1103(12) 0.4312(5) 0.118(5) Uani 0.571(4) 1 d P . 1
C33 C 0.0006(8) 0.0573(12) 0.3955(6) 0.129(6) Uani 0.571(4) 1 d P . 1
H33 H -0.0349 0.0353 0.3608 0.155 Uiso 0.571(4) 1 calc PR . 1
C34 C 0.0840(9) 0.0375(11) 0.4121(5) 0.139(6) Uani 0.571(4) 1 d P . 1
H34 H 0.1040 0.0032 0.3876 0.167 Uiso 0.571(4) 1 calc PR . 1
C35 C 0.1383(8) 0.0671(11) 0.4638(5) 0.119(5) Uani 0.571(4) 1 d P . 1
H35 H 0.1939 0.0521 0.4745 0.143 Uiso 0.571(4) 1 calc PR . 1
C8' C 0.448(3) -0.044(2) 0.7744(12) 0.059(8) Uani 0.46(6) 1 d P A 2
H8' H 0.4368 -0.0953 0.7484 0.071 Uiso 0.46(6) 1 calc PR A 2
C9' C 0.436(3) 0.053(2) 0.7641(12) 0.062(8) Uani 0.46(6) 1 d P A 2
H9' H 0.4137 0.0818 0.7286 0.075 Uiso 0.46(6) 1 calc PR A 2
C17' C 0.268(5) 0.259(3) 0.658(3) 0.081(12) Uani 0.429(4) 1 d P . 2
C18' C 0.1872(11) 0.2845(17) 0.6459(6) 0.090(6) Uani 0.429(4) 1 d P . 2
H18' H 0.1671 0.2970 0.6750 0.107 Uiso 0.429(4) 1 calc PR . 2
C19' C 0.1346(9) 0.2917(15) 0.5895(7) 0.102(6) Uani 0.429(4) 1 d P . 2
H19' H 0.0794 0.3057 0.5823 0.123 Uiso 0.429(4) 1 calc PR . 2
C20' C 0.1610(10) 0.2790(17) 0.5452(6) 0.100(6) Uani 0.429(4) 1 d P . 2
C21' C 0.2449(13) 0.2624(17) 0.5574(8) 0.099(7) Uani 0.429(4) 1 d P . 2
H21' H 0.2664 0.2570 0.5284 0.118 Uiso 0.429(4) 1 calc PR . 2
C22' C 0.295(5) 0.254(3) 0.613(3) 0.088(12) Uani 0.429(4) 1 d P . 2
H22' H 0.3509 0.2443 0.6203 0.105 Uiso 0.429(4) 1 calc PR . 2
C24' C 0.710(3) 0.271(2) 0.8735(17) 0.099(12) Uani 0.429(4) 1 d P . 2
C25' C 0.7588(11) 0.2485(17) 0.9292(7) 0.101(7) Uani 0.429(4) 1 d P . 2
H25' H 0.7354 0.2481 0.9573 0.121 Uiso 0.429(4) 1 calc PR . 2
C26' C 0.8414(10) 0.2271(15) 0.9426(6) 0.104(6) Uani 0.429(4) 1 d P . 2
H26' H 0.8722 0.2068 0.9789 0.125 Uiso 0.429(4) 1 calc PR . 2
C27' C 0.8779(10) 0.2360(16) 0.9018(7) 0.103(6) Uani 0.429(4) 1 d P . 2
C28' C 0.8317(11) 0.2457(17) 0.8485(7) 0.102(7) Uani 0.429(4) 1 d P . 2
H28' H 0.8551 0.2392 0.8206 0.122 Uiso 0.429(4) 1 calc PR . 2
C29' C 0.7487(16) 0.265(2) 0.8334(11) 0.095(9) Uani 0.429(4) 1 d P . 2
H29' H 0.7179 0.2750 0.7956 0.114 Uiso 0.429(4) 1 calc PR . 2
C30' C 0.1033(10) 0.2921(15) 0.4854(7) 0.109(7) Uani 0.429(4) 1 d P . 2
C31' C 0.0204(10) 0.2758(16) 0.4705(6) 0.112(7) Uani 0.429(4) 1 d P . 2
H31' H -0.0011 0.2555 0.4978 0.134 Uiso 0.429(4) 1 calc PR . 2
C32' C -0.0316(10) 0.2892(16) 0.4153(7) 0.117(7) Uani 0.429(4) 1 d P . 2
C33' C -0.0004(12) 0.3197(16) 0.3744(8) 0.133(8) Uani 0.429(4) 1 d P . 2
H33' H -0.0352 0.3291 0.3375 0.160 Uiso 0.429(4) 1 calc PR . 2
C34' C 0.0828(11) 0.3363(16) 0.3888(7) 0.129(8) Uani 0.429(4) 1 d P . 2
H34' H 0.1044 0.3568 0.3616 0.155 Uiso 0.429(4) 1 calc PR . 2
C35' C 0.1340(10) 0.3220(15) 0.4441(8) 0.122(7) Uani 0.429(4) 1 d P . 2
H35' H 0.1901 0.3328 0.4536 0.146 Uiso 0.429(4) 1 calc PR . 2


_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 N4 2.306(4) 3_667 ?
Cd1 O2 2.320(3) . ?
Cd1 N2 2.322(4) . ?
Cd1 N5 2.326(4) . ?
Cd1 O4 2.376(4) . ?
Cd1 O3 2.527(4) . ?
Cd1 O1 2.580(4) . ?
N1 C1 1.332(6) . ?
N1 C3 1.344(6) . ?
N1 C10 1.424(6) . ?
N2 C1 1.299(6) . ?
N2 C2 1.337(6) . ?
N3 C4 1.329(6) . ?
N3 C6 1.338(6) . ?
N3 C12 1.416(5) . ?
C5 C6 1.349(6) . ?
C5 N4 1.351(6) . ?
C5 H5 0.9300 . ?
N5 C7 1.285(5) . ?
N5 C9 1.34(2) . ?
N5 C9' 1.45(3) . ?
N6 C7 1.318(6) . ?
N6 C8 1.32(2) . ?
N6 C14 1.416(5) 1_545 ?
N6 C8' 1.47(3) . ?
O1 C16 1.244(7) . ?
O2 C16 1.233(6) . ?
O3 C23 1.244(7) . ?
O4 C23 1.211(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
N4 C4 1.303(5) . ?
N4 Cd1 2.306(4) 3_667 ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.34(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.354(6) . ?
C10 C15 1.371(6) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(6) . ?
C13 C14 1.378(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(6) . ?
C14 N6 1.416(5) 1_565 ?
C15 H15 0.9300 . ?
C16 C17' 1.49(7) . ?
C16 C17 1.53(5) . ?
C17 C18 1.31(6) . ?
C17 C22 1.40(8) . ?
C18 C19 1.367(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.341(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(17) . ?
C20 C30 1.504(14) . ?
C21 C22 1.39(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24' 1.51(4) . ?
C23 C24 1.56(3) . ?
C24 C25 1.34(3) . ?
C24 C29 1.35(4) . ?
C25 C26 1.360(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.274(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.406(16) . ?
C27 C32 1.514(16) 4_666 ?
C28 C29 1.31(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.380(14) . ?
C30 C35 1.387(15) . ?
C31 C32 1.379(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(16) . ?
C32 C27 1.514(16) 4_465 ?
C33 C34 1.389(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(14) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C8' C9' 1.36(4) . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
C17' C18' 1.37(8) . ?
C17' C22' 1.38(10) . ?
C18' C19' 1.406(19) . ?
C18' H18' 0.9300 . ?
C19' C20' 1.357(19) . ?
C19' H19' 0.9300 . ?
C20' C21' 1.40(2) . ?
C20' C30' 1.51(2) . ?
C21' C22' 1.38(7) . ?
C21' H21' 0.9300 . ?
C22' H22' 0.9300 . ?
C24' C29' 1.39(5) . ?
C24' C25' 1.40(4) . ?
C25' C26' 1.39(2) . ?
C25' H25' 0.9300 . ?
C26' C27' 1.39(2) . ?
C26' H26' 0.9300 . ?
C27' C28' 1.314(19) . ?
C27' C32' 1.53(2) 4_666 ?
C28' C29' 1.38(3) . ?
C28' H28' 0.9300 . ?
C29' H29' 0.9300 . ?
C30' C31' 1.37(2) . ?
C30' C35' 1.38(2) . ?
C31' C32' 1.39(2) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.38(2) . ?
C32' C27' 1.53(2) 4_465 ?
C33' C34' 1.38(2) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.388(19) . ?
C34' H34' 0.9300 . ?
C35' H35' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 O2 139.11(16) 3_667 . ?
N4 Cd1 N2 93.72(14) 3_667 . ?
O2 Cd1 N2 89.72(13) . . ?
N4 Cd1 N5 87.88(15) 3_667 . ?
O2 Cd1 N5 86.67(14) . . ?
N2 Cd1 N5 175.99(14) . . ?
N4 Cd1 O4 134.16(14) 3_667 . ?
O2 Cd1 O4 86.04(14) . . ?
N2 Cd1 O4 93.91(15) . . ?
N5 Cd1 O4 87.59(15) . . ?
N4 Cd1 O3 82.66(17) 3_667 . ?
O2 Cd1 O3 138.17(17) . . ?
N2 Cd1 O3 89.24(16) . . ?
N5 Cd1 O3 94.61(16) . . ?
O4 Cd1 O3 52.34(15) . . ?
N4 Cd1 O1 87.04(15) 3_667 . ?
O2 Cd1 O1 52.23(13) . . ?
N2 Cd1 O1 89.40(14) . . ?
N5 Cd1 O1 87.01(14) . . ?
O4 Cd1 O1 138.15(14) . . ?
O3 Cd1 O1 169.50(15) . . ?
C1 N1 C3 104.6(5) . . ?
C1 N1 C10 128.8(4) . . ?
C3 N1 C10 126.5(5) . . ?
C1 N2 C2 105.0(5) . . ?
C1 N2 Cd1 129.2(4) . . ?
C2 N2 Cd1 125.8(4) . . ?
C4 N3 C6 105.8(4) . . ?
C4 N3 C12 126.9(4) . . ?
C6 N3 C12 127.0(4) . . ?
C6 C5 N4 110.1(5) . . ?
C6 C5 H5 124.9 . . ?
N4 C5 H5 124.9 . . ?
C7 N5 C9 102.1(12) . . ?
C7 N5 C9' 104.8(13) . . ?
C9 N5 C9' 29.2(12) . . ?
C7 N5 Cd1 132.2(4) . . ?
C9 N5 Cd1 123.7(11) . . ?
C9' N5 Cd1 121.7(13) . . ?
C7 N6 C8 103.5(12) . . ?
C7 N6 C14 128.6(5) . 1_545 ?
C8 N6 C14 126.2(12) . 1_545 ?
C7 N6 C8' 106.2(12) . . ?
C8 N6 C8' 29.0(13) . . ?
C14 N6 C8' 123.3(13) 1_545 . ?
C16 O1 Cd1 86.3(4) . . ?
C16 O2 Cd1 98.9(3) . . ?
C23 O3 Cd1 87.9(4) . . ?
C23 O4 Cd1 95.9(4) . . ?
N2 C1 N1 113.7(5) . . ?
N2 C1 H1 123.1 . . ?
N1 C1 H1 123.1 . . ?
N2 C2 C3 109.1(5) . . ?
N2 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
N1 C3 C2 107.6(5) . . ?
N1 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N3 C6 C5 106.7(5) . . ?
N3 C6 H6 126.6 . . ?
C5 C6 H6 126.6 . . ?
C4 N4 C5 103.9(4) . . ?
C4 N4 Cd1 125.7(4) . 3_667 ?
C5 N4 Cd1 127.4(3) . 3_667 ?
N4 C4 N3 113.4(5) . . ?
N4 C4 H4 123.3 . . ?
N3 C4 H4 123.3 . . ?
N5 C7 N6 114.5(5) . . ?
N5 C7 H7 122.8 . . ?
N6 C7 H7 122.8 . . ?
N6 C8 C9 108(2) . . ?
N6 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
C8 C9 N5 110(2) . . ?
C8 C9 H9 125.2 . . ?
N5 C9 H9 125.2 . . ?
C11 C10 C15 121.5(4) . . ?
C11 C10 N1 118.6(5) . . ?
C15 C10 N1 119.9(4) . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 N3 119.7(5) . . ?
C11 C12 N3 120.0(5) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 N6 120.4(5) . 1_565 ?
C13 C14 N6 119.3(5) . 1_565 ?
C10 C15 C14 119.5(4) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
O2 C16 O1 122.3(5) . . ?
O2 C16 C17' 114(3) . . ?
O1 C16 C17' 122(3) . . ?
O2 C16 C17 121(2) . . ?
O1 C16 C17 116(2) . . ?
C17' C16 C17 25(2) . . ?
C18 C17 C22 118(5) . . ?
C18 C17 C16 125(4) . . ?
C22 C17 C16 116(5) . . ?
C17 C18 C19 123(3) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C20 C19 C18 120.7(12) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 117.4(11) . . ?
C19 C20 C30 121.9(12) . . ?
C21 C20 C30 120.7(12) . . ?
C20 C21 C22 122(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118(5) . . ?
C21 C22 H22 120.9 . . ?
C17 C22 H22 120.9 . . ?
O4 C23 O3 123.9(7) . . ?
O4 C23 C24' 112.1(17) . . ?
O3 C23 C24' 120.7(17) . . ?
O4 C23 C24 120.5(14) . . ?
O3 C23 C24 114.4(13) . . ?
C24' C23 C24 31.5(15) . . ?
C25 C24 C29 113(3) . . ?
C25 C24 C23 127(3) . . ?
C29 C24 C23 120(2) . . ?
C24 C25 C26 125(2) . . ?
C24 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C27 C26 C25 121.5(13) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 115.4(13) . . ?
C26 C27 C32 121.2(13) . 4_666 ?
C28 C27 C32 123.4(13) . 4_666 ?
C29 C28 C27 122.2(17) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C24 123(2) . . ?
C28 C29 H29 118.7 . . ?
C24 C29 H29 118.7 . . ?
C31 C30 C35 119.9(11) . . ?
C31 C30 C20 118.8(12) . . ?
C35 C30 C20 121.2(12) . . ?
C32 C31 C30 121.8(12) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 118.9(13) . . ?
C31 C32 C27 121.3(13) . 4_465 ?
C33 C32 C27 119.8(11) . 4_465 ?
C32 C33 C34 119.2(12) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 122.0(13) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C30 118.2(12) . . ?
C34 C35 H35 120.9 . . ?
C30 C35 H35 120.9 . . ?
C9' C8' N6 104(2) . . ?
C9' C8' H8' 128.2 . . ?
N6 C8' H8' 128.2 . . ?
C8' C9' N5 109(2) . . ?
C8' C9' H9' 125.4 . . ?
N5 C9' H9' 125.4 . . ?
C18' C17' C22' 116(6) . . ?
C18' C17' C16 122(5) . . ?
C22' C17' C16 122(7) . . ?
C17' C18' C19' 121(3) . . ?
C17' C18' H18' 119.7 . . ?
C19' C18' H18' 119.7 . . ?
C20' C19' C18' 122.6(15) . . ?
C20' C19' H19' 118.7 . . ?
C18' C19' H19' 118.7 . . ?
C19' C20' C21' 117.3(15) . . ?
C19' C20' C30' 120.9(16) . . ?
C21' C20' C30' 121.6(17) . . ?
C22' C21' C20' 119(4) . . ?
C22' C21' H21' 120.4 . . ?
C20' C21' H21' 120.4 . . ?
C21' C22' C17' 124(7) . . ?
C21' C22' H22' 118.0 . . ?
C17' C22' H22' 118.0 . . ?
C29' C24' C25' 116(3) . . ?
C29' C24' C23 124(3) . . ?
C25' C24' C23 120(3) . . ?
C26' C25' C24' 121(2) . . ?
C26' C25' H25' 119.7 . . ?
C24' C25' H25' 119.7 . . ?
C27' C26' C25' 119.7(14) . . ?
C27' C26' H26' 120.1 . . ?
C25' C26' H26' 120.1 . . ?
C28' C27' C26' 119.6(16) . . ?
C28' C27' C32' 118.2(17) . 4_666 ?
C26' C27' C32' 120.6(15) . 4_666 ?
C27' C28' C29' 121.0(19) . . ?
C27' C28' H28' 119.5 . . ?
C29' C28' H28' 119.5 . . ?
C28' C29' C24' 121(3) . . ?
C28' C29' H29' 119.3 . . ?
C24' C29' H29' 119.3 . . ?
C31' C30' C35' 118.6(15) . . ?
C31' C30' C20' 121.9(17) . . ?
C35' C30' C20' 119.5(16) . . ?
C30' C31' C32' 120.8(17) . . ?
C30' C31' H31' 119.6 . . ?
C32' C31' H31' 119.6 . . ?
C33' C32' C31' 120.1(17) . . ?
C33' C32' C27' 122.4(16) . 4_465 ?
C31' C32' C27' 117.4(17) . 4_465 ?
C34' C33' C32' 119.7(16) . . ?
C34' C33' H33' 120.2 . . ?
C32' C33' H33' 120.2 . . ?
C33' C34' C35' 119.5(17) . . ?
C33' C34' H34' 120.2 . . ?
C35' C34' H34' 120.2 . . ?
C30' C35' C34' 121.3(17) . . ?
C30' C35' H35' 119.4 . . ?
C34' C35' H35' 119.4 . . ?

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
N4 Cd1 N2 C1 71.5(5) 3_667 . . . ?
O2 Cd1 N2 C1 -149.3(5) . . . . ?
N5 Cd1 N2 C1 -175(2) . . . . ?
O4 Cd1 N2 C1 -63.3(5) . . . . ?
O3 Cd1 N2 C1 -11.1(5) . . . . ?
O1 Cd1 N2 C1 158.5(5) . . . . ?
N4 Cd1 N2 C2 -107.9(6) 3_667 . . . ?
O2 Cd1 N2 C2 31.3(6) . . . . ?
N5 Cd1 N2 C2 6(3) . . . . ?
O4 Cd1 N2 C2 117.4(6) . . . . ?
O3 Cd1 N2 C2 169.5(6) . . . . ?
O1 Cd1 N2 C2 -20.9(6) . . . . ?
N4 Cd1 N5 C7 -27.7(5) 3_667 . . . ?
O2 Cd1 N5 C7 -167.1(5) . . . . ?
N2 Cd1 N5 C7 -141(2) . . . . ?
O4 Cd1 N5 C7 106.7(5) . . . . ?
O3 Cd1 N5 C7 54.8(5) . . . . ?
O1 Cd1 N5 C7 -114.8(5) . . . . ?
N4 Cd1 N5 C9 172(2) 3_667 . . . ?
O2 Cd1 N5 C9 32(2) . . . . ?
N2 Cd1 N5 C9 58(3) . . . . ?
O4 Cd1 N5 C9 -54(2) . . . . ?
O3 Cd1 N5 C9 -106(2) . . . . ?
O1 Cd1 N5 C9 84(2) . . . . ?
N4 Cd1 N5 C9' 137(2) 3_667 . . . ?
O2 Cd1 N5 C9' -3(2) . . . . ?
N2 Cd1 N5 C9' 23(4) . . . . ?
O4 Cd1 N5 C9' -89(2) . . . . ?
O3 Cd1 N5 C9' -141(2) . . . . ?
O1 Cd1 N5 C9' 50(2) . . . . ?
N4 Cd1 O1 C16 -172.9(4) 3_667 . . . ?
O2 Cd1 O1 C16 3.3(3) . . . . ?
N2 Cd1 O1 C16 93.4(4) . . . . ?
N5 Cd1 O1 C16 -84.8(4) . . . . ?
O4 Cd1 O1 C16 -1.8(5) . . . . ?
O3 Cd1 O1 C16 176.0(8) . . . . ?
N4 Cd1 O2 C16 2.6(5) 3_667 . . . ?
N2 Cd1 O2 C16 -92.8(4) . . . . ?
N5 Cd1 O2 C16 85.5(4) . . . . ?
O4 Cd1 O2 C16 173.3(4) . . . . ?
O3 Cd1 O2 C16 178.7(4) . . . . ?
O1 Cd1 O2 C16 -3.3(4) . . . . ?
N4 Cd1 O3 C23 170.4(5) 3_667 . . . ?
O2 Cd1 O3 C23 -7.0(6) . . . . ?
N2 Cd1 O3 C23 -95.8(5) . . . . ?
N5 Cd1 O3 C23 83.1(5) . . . . ?
O4 Cd1 O3 C23 -0.3(4) . . . . ?
O1 Cd1 O3 C23 -178.4(7) . . . . ?
N4 Cd1 O4 C23 -12.7(5) 3_667 . . . ?
O2 Cd1 O4 C23 175.7(4) . . . . ?
N2 Cd1 O4 C23 86.3(4) . . . . ?
N5 Cd1 O4 C23 -97.4(4) . . . . ?
O3 Cd1 O4 C23 0.3(4) . . . . ?
O1 Cd1 O4 C23 179.7(4) . . . . ?
C2 N2 C1 N1 -0.8(7) . . . . ?
Cd1 N2 C1 N1 179.7(3) . . . . ?
C3 N1 C1 N2 1.6(7) . . . . ?
C10 N1 C1 N2 179.5(5) . . . . ?
C1 N2 C2 C3 -0.3(8) . . . . ?
Cd1 N2 C2 C3 179.2(5) . . . . ?
C1 N1 C3 C2 -1.7(8) . . . . ?
C10 N1 C3 C2 -179.7(6) . . . . ?
N2 C2 C3 N1 1.3(9) . . . . ?
C4 N3 C6 C5 1.1(7) . . . . ?
C12 N3 C6 C5 175.7(5) . . . . ?
N4 C5 C6 N3 -1.0(7) . . . . ?
C6 C5 N4 C4 0.5(6) . . . . ?
C6 C5 N4 Cd1 -160.6(4) . . . 3_667 ?
C5 N4 C4 N3 0.2(6) . . . . ?
Cd1 N4 C4 N3 161.7(3) 3_667 . . . ?
C6 N3 C4 N4 -0.8(6) . . . . ?
C12 N3 C4 N4 -175.5(5) . . . . ?
C9 N5 C7 N6 -16.2(18) . . . . ?
C9' N5 C7 N6 14(2) . . . . ?
Cd1 N5 C7 N6 -179.9(3) . . . . ?
C8 N6 C7 N5 17(2) . . . . ?
C14 N6 C7 N5 -177.2(5) 1_545 . . . ?
C8' N6 C7 N5 -13(2) . . . . ?
C7 N6 C8 C9 -10.1(18) . . . . ?
C14 N6 C8 C9 -176.2(11) 1_545 . . . ?
C8' N6 C8 C9 89(5) . . . . ?
N6 C8 C9 N5 1.0(18) . . . . ?
C7 N5 C9 C8 8.8(16) . . . . ?
C9' N5 C9 C8 -90(5) . . . . ?
Cd1 N5 C9 C8 174.3(11) . . . . ?
C1 N1 C10 C11 -30.9(8) . . . . ?
C3 N1 C10 C11 146.6(6) . . . . ?
C1 N1 C10 C15 149.5(5) . . . . ?
C3 N1 C10 C15 -33.0(9) . . . . ?
C15 C10 C11 C12 0.4(8) . . . . ?
N1 C10 C11 C12 -179.2(4) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C10 C11 C12 N3 178.5(5) . . . . ?
C4 N3 C12 C13 133.0(5) . . . . ?
C6 N3 C12 C13 -40.6(8) . . . . ?
C4 N3 C12 C11 -45.3(7) . . . . ?
C6 N3 C12 C11 141.1(6) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
N3 C12 C13 C14 -178.1(4) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C12 C13 C14 N6 177.9(4) . . . 1_565 ?
C11 C10 C15 C14 -1.5(8) . . . . ?
N1 C10 C15 C14 178.1(5) . . . . ?
C13 C14 C15 C10 1.9(7) . . . . ?
N6 C14 C15 C10 -177.2(5) 1_565 . . . ?
Cd1 O2 C16 O1 6.5(7) . . . . ?
Cd1 O2 C16 C17' 172(2) . . . . ?
Cd1 O2 C16 C17 -160.7(16) . . . . ?
Cd1 O1 C16 O2 -5.8(6) . . . . ?
Cd1 O1 C16 C17' -170(2) . . . . ?
Cd1 O1 C16 C17 162.0(18) . . . . ?
O2 C16 C17 C18 177(3) . . . . ?
O1 C16 C17 C18 9(4) . . . . ?
C17' C16 C17 C18 -101(14) . . . . ?
O2 C16 C17 C22 -7(4) . . . . ?
O1 C16 C17 C22 -175(2) . . . . ?
C17' C16 C17 C22 75(11) . . . . ?
C22 C17 C18 C19 -4(5) . . . . ?
C16 C17 C18 C19 172(2) . . . . ?
C17 C18 C19 C20 5(4) . . . . ?
C18 C19 C20 C21 -4(3) . . . . ?
C18 C19 C20 C30 175.2(15) . . . . ?
C19 C20 C21 C22 3(3) . . . . ?
C30 C20 C21 C22 -177(2) . . . . ?
C20 C21 C22 C17 -2(4) . . . . ?
C18 C17 C22 C21 3(5) . . . . ?
C16 C17 C22 C21 -174(2) . . . . ?
Cd1 O4 C23 O3 -0.5(8) . . . . ?
Cd1 O4 C23 C24' 159.0(15) . . . . ?
Cd1 O4 C23 C24 -167.0(13) . . . . ?
Cd1 O3 C23 O4 0.5(8) . . . . ?
Cd1 O3 C23 C24' -157.3(16) . . . . ?
Cd1 O3 C23 C24 167.7(12) . . . . ?
O4 C23 C24 C25 179.9(19) . . . . ?
O3 C23 C24 C25 12(3) . . . . ?
C24' C23 C24 C25 -97(6) . . . . ?
O4 C23 C24 C29 -9(3) . . . . ?
O3 C23 C24 C29 -177(2) . . . . ?
C24' C23 C24 C29 74(5) . . . . ?
C29 C24 C25 C26 -3(4) . . . . ?
C23 C24 C25 C26 168.9(18) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C25 C26 C27 C28 -4(3) . . . . ?
C25 C26 C27 C32 175.0(16) . . . 4_666 ?
C26 C27 C28 C29 6(3) . . . . ?
C32 C27 C28 C29 -173.8(18) 4_666 . . . ?
C27 C28 C29 C24 -5(4) . . . . ?
C25 C24 C29 C28 4(4) . . . . ?
C23 C24 C29 C28 -168.5(19) . . . . ?
C19 C20 C30 C31 32(2) . . . . ?
C21 C20 C30 C31 -148.4(17) . . . . ?
C19 C20 C30 C35 -147.6(17) . . . . ?
C21 C20 C30 C35 32(2) . . . . ?
C35 C30 C31 C32 0(2) . . . . ?
C20 C30 C31 C32 -179.9(14) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C30 C31 C32 C27 -179.2(14) . . . 4_465 ?
C31 C32 C33 C34 -1(2) . . . . ?
C27 C32 C33 C34 178.5(15) 4_465 . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C30 -1(2) . . . . ?
C31 C30 C35 C34 0(2) . . . . ?
C20 C30 C35 C34 -179.8(14) . . . . ?
C7 N6 C8' C9' 6(2) . . . . ?
C8 N6 C8' C9' -83(4) . . . . ?
C14 N6 C8' C9' 171.3(15) 1_545 . . . ?
N6 C8' C9' N5 2(2) . . . . ?
C7 N5 C9' C8' -9(2) . . . . ?
C9 N5 C9' C8' 79(4) . . . . ?
Cd1 N5 C9' C8' -177.3(14) . . . . ?
O2 C16 C17' C18' -151(3) . . . . ?
O1 C16 C17' C18' 15(5) . . . . ?
C17 C16 C17' C18' 99(14) . . . . ?
O2 C16 C17' C22' 19(5) . . . . ?
O1 C16 C17' C22' -176(3) . . . . ?
C17 C16 C17' C22' -92(13) . . . . ?
C22' C17' C18' C19' 8(6) . . . . ?
C16 C17' C18' C19' 178(2) . . . . ?
C17' C18' C19' C20' -3(5) . . . . ?
C18' C19' C20' C21' -3(4) . . . . ?
C18' C19' C20' C30' -177(2) . . . . ?
C19' C20' C21' C22' 4(4) . . . . ?
C30' C20' C21' C22' 178(3) . . . . ?
C20' C21' C22' C17' 1(6) . . . . ?
C18' C17' C22' C21' -7(7) . . . . ?
C16 C17' C22' C21' -178(3) . . . . ?
O4 C23 C24' C29' 18(4) . . . . ?
O3 C23 C24' C29' 178(2) . . . . ?
C24 C23 C24' C29' -94(6) . . . . ?
O4 C23 C24' C25' -161(2) . . . . ?
O3 C23 C24' C25' 0(3) . . . . ?
C24 C23 C24' C25' 87(5) . . . . ?
C29' C24' C25' C26' 3(4) . . . . ?
C23 C24' C25' C26' -178(2) . . . . ?
C24' C25' C26' C27' 6(4) . . . . ?
C25' C26' C27' C28' -13(4) . . . . ?
C25' C26' C27' C32' -179(2) . . . 4_666 ?
C26' C27' C28' C29' 12(4) . . . . ?
C32' C27' C28' C29' 178(2) 4_666 . . . ?
C27' C28' C29' C24' -3(5) . . . . ?
C25' C24' C29' C28' -4(5) . . . . ?
C23 C24' C29' C28' 177(2) . . . . ?
C19' C20' C30' C31' -28(3) . . . . ?
C21' C20' C30' C31' 158(2) . . . . ?
C19' C20' C30' C35' 151(2) . . . . ?
C21' C20' C30' C35' -23(3) . . . . ?
C35' C30' C31' C32' 0(3) . . . . ?
C20' C30' C31' C32' 179.4(19) . . . . ?
C30' C31' C32' C33' 0(3) . . . . ?
C30' C31' C32' C27' 176.7(18) . . . 4_465 ?
C31' C32' C33' C34' 0(3) . . . . ?
C27' C32' C33' C34' -176.4(19) 4_465 . . . ?
C32' C33' C34' C35' 0(3) . . . . ?
C31' C30' C35' C34' 0(3) . . . . ?
C20' C30' C35' C34' -179(2) . . . . ?
C33' C34' C35' C30' 0(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.014 -0.004 2654.9 206.8
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_160401d
_database_code_depnum_ccdc_archive 'CCDC 1479858'
_audit_update_record             
;
2016-05-15 deposited with the CCDC.
2017-01-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 Cd N4 O4'
_chemical_formula_weight         652.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.7764(15)
_cell_length_b                   13.6685(12)
_cell_length_c                   15.2008(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.863(2)
_cell_angle_gamma                90.00
_cell_volume                     3600.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2982
_cell_measurement_theta_min      2.492
_cell_measurement_theta_max      21.258

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17884
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6336
_reflns_number_gt                3999
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0989P)²+16.8871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6336
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.56281(3) 0.60633(5) 0.66066(4) 0.0346(3) Uani 1 1 d . . .
N1 N 0.5504(4) 0.2838(5) 0.6626(5) 0.0356(17) Uani 1 1 d . . .
N2 N 0.5693(4) 0.4439(5) 0.6747(5) 0.0370(18) Uani 1 1 d . . .
N3 N 0.5772(4) 0.7727(6) 0.6872(6) 0.047(2) Uani 1 1 d . . .
N4 N 0.5542(5) 0.9279(6) 0.6719(6) 0.049(2) Uani 1 1 d . . .
O1 O 0.4506(3) 0.6451(5) 0.5564(4) 0.0492(17) Uani 1 1 d . . .
O2 O 0.4199(3) 0.5945(5) 0.6792(4) 0.0439(16) Uani 1 1 d . . .
O3 O 0.6269(3) 0.6163(5) 0.5414(4) 0.0461(16) Uani 1 1 d . . .
O4 O 0.7053(4) 0.6027(5) 0.6738(5) 0.0502(17) Uani 1 1 d . . .
C1 C 0.4022(5) 0.6242(7) 0.5998(6) 0.042(2) Uani 1 1 d . . .
C2 C 0.3173(5) 0.6336(8) 0.5525(7) 0.052(3) Uani 1 1 d . . .
C3 C 0.2605(5) 0.6190(9) 0.6006(7) 0.058(3) Uani 1 1 d . . .
H3 H 0.2715 0.5901 0.6574 0.070 Uiso 1 1 calc R A 1
C4 C 0.186(5) 0.650(4) 0.560(6) 0.063(15) Uani 0.50 1 d P . 1
H4 H 0.1476 0.6407 0.5916 0.076 Uiso 0.50 1 calc PR . 1
C5 C 0.1657(12) 0.692(2) 0.4748(16) 0.062(7) Uani 0.50 1 d P . 1
C6 C 0.2239(13) 0.705(2) 0.4283(16) 0.062(7) Uani 0.50 1 d P . 1
H6 H 0.2128 0.7318 0.3708 0.074 Uiso 0.50 1 calc PR . 1
C7 C 0.299(5) 0.676(4) 0.468(6) 0.056(14) Uani 0.50 1 d P . 1
H7 H 0.3374 0.6851 0.4360 0.067 Uiso 0.50 1 calc PR . 1
C4' C 0.185(5) 0.607(4) 0.551(6) 0.064(15) Uani 0.50 1 d P . 2
H4' H 0.1470 0.5963 0.5827 0.077 Uiso 0.50 1 calc PR . 2
C5' C 0.1616(12) 0.611(2) 0.4566(15) 0.061(6) Uani 0.50 1 d P . 2
C6' C 0.2213(13) 0.627(2) 0.4135(17) 0.059(6) Uani 0.50 1 d P . 2
H6' H 0.2096 0.6320 0.3509 0.071 Uiso 0.50 1 calc PR . 2
C7' C 0.297(5) 0.636(4) 0.459(6) 0.055(14) Uani 0.50 1 d P . 2
H7' H 0.3356 0.6436 0.4267 0.066 Uiso 0.50 1 calc PR . 2
C8 C 0.6929(5) 0.6125(7) 0.5903(7) 0.043(2) Uani 1 1 d . . .
C9 C 0.7591(6) 0.6244(8) 0.5466(7) 0.055(3) Uani 1 1 d . . .
C10 C 0.7492(6) 0.6442(8) 0.4554(7) 0.055(3) Uani 1 1 d . . .
H10 H 0.7009 0.6351 0.4175 0.066 Uiso 1 1 calc R B 1
C11 C 0.810(3) 0.677(2) 0.419(3) 0.050(9) Uani 0.50 1 d P . 1
H11 H 0.8003 0.6904 0.3578 0.060 Uiso 0.50 1 calc PR . 1
C12 C 0.8842(11) 0.6919(19) 0.4703(15) 0.056(6) Uani 0.50 1 d P . 1
C13 C 0.8942(11) 0.6735(18) 0.5619(15) 0.058(6) Uani 0.50 1 d P . 1
H13 H 0.9426 0.6822 0.5998 0.070 Uiso 0.50 1 calc PR . 1
C14 C 0.8333(19) 0.643(2) 0.598(2) 0.055(8) Uani 0.50 1 d P . 1
H14 H 0.8423 0.6332 0.6601 0.066 Uiso 0.50 1 calc PR . 1
C15 C 0.0869(12) 0.725(2) 0.4371(15) 0.065(7) Uani 0.50 1 d P . 1
C16 C 0.0232(12) 0.692(2) 0.4667(16) 0.067(7) Uani 0.50 1 d P . 1
H16 H 0.0321 0.6471 0.5136 0.081 Uiso 0.50 1 calc PR . 1
C17 C -0.0526(12) 0.721(2) 0.4332(16) 0.069(7) Uani 0.50 1 d P . 1
C18 C -0.0639(13) 0.789(2) 0.3633(16) 0.077(8) Uani 0.50 1 d P . 1
H18 H -0.1135 0.8109 0.3383 0.093 Uiso 0.50 1 calc PR . 1
C19 C -0.0021(13) 0.824(2) 0.3304(17) 0.080(8) Uani 0.50 1 d P . 1
H19' H -0.0110 0.8690 0.2834 0.096 Uiso 0.50 1 calc PR . 1
C20 C 0.0730(12) 0.793(2) 0.3669(16) 0.073(7) Uani 0.50 1 d P . 1
H20 H 0.1139 0.8169 0.3444 0.088 Uiso 0.50 1 calc PR . 1
C11' C 0.808(3) 0.630(2) 0.410(3) 0.053(9) Uani 0.50 1 d P . 2
H11' H 0.7977 0.6443 0.3483 0.063 Uiso 0.50 1 calc PR . 2
C12' C 0.8808(11) 0.5967(18) 0.4506(14) 0.054(6) Uani 0.50 1 d P . 2
C13' C 0.8916(11) 0.5757(17) 0.5424(14) 0.053(5) Uani 0.50 1 d P . 2
H13' H 0.9395 0.5533 0.5739 0.064 Uiso 0.50 1 calc PR . 2
C14' C 0.832(2) 0.588(2) 0.588(2) 0.056(8) Uani 0.50 1 d P . 2
H14' H 0.8418 0.5702 0.6482 0.068 Uiso 0.50 1 calc PR . 2
C15' C 0.0831(12) 0.595(2) 0.4075(15) 0.065(7) Uani 0.50 1 d P . 2
C16' C 0.0211(12) 0.608(2) 0.4478(16) 0.063(6) Uani 0.50 1 d P . 2
H16' H 0.0308 0.6282 0.5077 0.076 Uiso 0.50 1 calc PR . 2
C17' C -0.0550(12) 0.593(2) 0.4024(15) 0.066(7) Uani 0.50 1 d P . 2
C18' C -0.0703(12) 0.563(2) 0.3126(16) 0.071(7) Uani 0.50 1 d P . 2
H18' H -0.1207 0.5530 0.2805 0.085 Uiso 0.50 1 d PR . 2
C19' C -0.0087(18) 0.550(2) 0.272(2) 0.074(8) Uani 0.50 1 d P . 2
H20' H -0.0189 0.5279 0.2104 0.089 Uiso 0.50 1 d PR . 2
C20' C 0.0670(12) 0.566(2) 0.3171(15) 0.069(7) Uani 0.50 1 d P . 2
H21' H 0.1083 0.5574 0.2865 0.083 Uiso 0.50 1 d PR . 2
C21 C 0.5239(5) 0.3737(6) 0.6345(6) 0.035(2) Uani 1 1 d . . .
H21 H 0.4785 0.3847 0.5916 0.042 Uiso 1 1 calc R . .
C22 C 0.6272(5) 0.3958(7) 0.7341(6) 0.044(2) Uani 1 1 d . . .
H22 H 0.6682 0.4265 0.7730 0.053 Uiso 1 1 calc R . .
C23 C 0.6166(5) 0.2989(7) 0.7284(7) 0.047(2) Uani 1 1 d . . .
H23 H 0.6476 0.2512 0.7621 0.056 Uiso 1 1 calc R . .
C24 C 0.5306(5) 0.8381(7) 0.6433(7) 0.044(2) Uani 1 1 d . . .
H24 H 0.4870 0.8245 0.5985 0.053 Uiso 1 1 calc R . .
C25 C 0.6325(6) 0.8223(7) 0.7459(7) 0.056(3) Uani 1 1 d . . .
H25 H 0.6735 0.7941 0.7867 0.067 Uiso 1 1 calc R . .
C26 C 0.6188(6) 0.9181(6) 0.7360(7) 0.054(3) Uani 1 1 d . . .
H26 H 0.6484 0.9682 0.7676 0.065 Uiso 1 1 calc R . .
C27 C 0.5126(5) 0.1948(7) 0.6335(6) 0.038(2) Uani 1 1 d . . .
C28 C 0.4419(5) 0.1904(7) 0.5785(6) 0.041(2) Uani 1 1 d . . .
H28 H 0.4162 0.2484 0.5590 0.050 Uiso 1 1 calc R . .
C29 C 0.4064(6) 0.1025(7) 0.5501(7) 0.048(2) Uani 1 1 d . . .
C30 C 0.4423(6) 0.0151(7) 0.5820(7) 0.056(3) Uani 1 1 d . . .
H30 H 0.4180 -0.0447 0.5665 0.067 Uiso 1 1 calc R . .
C31 C 0.5162(5) 0.0199(6) 0.6381(6) 0.040(2) Uani 1 1 d . . .
C32 C 0.5529(5) 0.1093(7) 0.6627(6) 0.041(2) Uani 1 1 d . . .
H32 H 0.6029 0.1116 0.6977 0.049 Uiso 1 1 calc R . .
C33 C 0.3266(7) 0.1001(9) 0.4892(9) 0.074(4) Uani 1 1 d . . .
H33A H 0.3025 0.1628 0.4901 0.111 Uiso 1 1 calc R . .
H33B H 0.2962 0.0510 0.5101 0.111 Uiso 1 1 calc R . .
H33C H 0.3306 0.0851 0.4287 0.111 Uiso 1 1 calc R . .


_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 N2 2.231(7) . ?
Cd1 N3 2.314(8) . ?
Cd1 O1 2.316(6) . ?
Cd1 O3 2.351(6) . ?
Cd1 O2 2.390(6) 2_656 ?
Cd1 O4 2.496(6) . ?
Cd1 O2 2.622(6) . ?
Cd1 C8 2.757(9) . ?
N1 C21 1.351(10) . ?
N1 C23 1.381(11) . ?
N1 C27 1.412(11) . ?
N2 C21 1.313(11) . ?
N2 C22 1.376(11) . ?
N3 C24 1.298(11) . ?
N3 C25 1.352(12) . ?
N4 C26 1.337(12) . ?
N4 C24 1.338(12) . ?
N4 C31 1.465(11) 1_565 ?
O1 C1 1.229(11) . ?
O2 C1 1.247(11) . ?
O2 Cd1 2.390(6) 2_656 ?
O3 C8 1.242(11) . ?
O4 C8 1.247(11) . ?
C1 C2 1.526(12) . ?
C2 C7' 1.39(9) . ?
C2 C3 1.385(13) . ?
C2 C7 1.39(9) . ?
C3 C4 1.39(8) . ?
C3 C4' 1.40(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.39(3) . ?
C5 C15 1.46(3) . ?
C6 C7 1.39(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C4' C5' 1.40(9) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.38(3) . ?
C5' C15' 1.45(3) . ?
C6' C7' 1.38(9) . ?
C6' H6' 0.9300 . ?
C7' H7' 0.9300 . ?
C8 C9 1.483(14) . ?
C9 C10 1.384(14) . ?
C9 C14 1.40(4) . ?
C9 C14' 1.41(4) . ?
C10 C11' 1.39(5) . ?
C10 C11 1.39(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(3) . ?
C12 C17 1.42(3) 1_655 ?
C13 C14 1.38(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.38(3) . ?
C15 C20 1.39(3) . ?
C16 C17 1.39(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(3) . ?
C17 C12 1.42(3) 1_455 ?
C18 C19 1.39(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.40(3) . ?
C19 H19' 0.9300 . ?
C20 H20 0.9300 . ?
C11' C12' 1.39(5) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.39(3) . ?
C12' C17' 1.49(3) 1_655 ?
C13' C14' 1.39(4) . ?
C13' H13' 0.9300 . ?
C14' H14' 0.9300 . ?
C15' C16' 1.39(3) . ?
C15' C20' 1.40(3) . ?
C16' C17' 1.39(3) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.39(3) . ?
C17' C12' 1.49(3) 1_455 ?
C18' C19' 1.38(3) . ?
C18' C20' 1.99(3) 2 ?
C18' H18' 0.9300 . ?
C19' C19' 0.80(4) 2 ?
C19' C20' 1.39(4) . ?
C19' C20' 1.53(4) 2 ?
C19' H20' 0.9599 . ?
C20' C19' 1.53(4) 2 ?
C20' C18' 1.99(3) 2 ?
C20' H21' 0.9600 . ?
C21 H21 0.9300 . ?
C22 C23 1.338(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.333(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.347(12) . ?
C27 C32 1.390(12) . ?
C28 C29 1.380(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(13) . ?
C29 C33 1.512(13) . ?
C30 C31 1.400(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(12) . ?
C31 N4 1.465(11) 1_545 ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
N2 Cd1 N3 163.8(3) . . ?
N2 Cd1 O1 108.1(2) . . ?
N3 Cd1 O1 86.5(3) . . ?
N2 Cd1 O3 96.2(2) . . ?
N3 Cd1 O3 91.4(3) . . ?
O1 Cd1 O3 87.1(2) . . ?
N2 Cd1 O2 81.0(2) . 2_656 ?
N3 Cd1 O2 84.6(3) . 2_656 ?
O1 Cd1 O2 127.5(2) . 2_656 ?
O3 Cd1 O2 144.6(2) . 2_656 ?
N2 Cd1 O4 86.7(2) . . ?
N3 Cd1 O4 86.2(3) . . ?
O1 Cd1 O4 139.8(2) . . ?
O3 Cd1 O4 53.5(2) . . ?
O2 Cd1 O4 91.1(2) 2_656 . ?
N2 Cd1 O2 87.6(2) . . ?
N3 Cd1 O2 96.6(2) . . ?
O1 Cd1 O2 51.7(2) . . ?
O3 Cd1 O2 137.2(2) . . ?
O2 Cd1 O2 78.1(2) 2_656 . ?
O4 Cd1 O2 168.5(2) . . ?
N2 Cd1 C8 92.2(3) . . ?
N3 Cd1 C8 88.1(3) . . ?
O1 Cd1 C8 113.3(3) . . ?
O3 Cd1 C8 26.7(2) . . ?
O2 Cd1 C8 118.0(2) 2_656 . ?
O4 Cd1 C8 26.9(2) . . ?
O2 Cd1 C8 163.7(2) . . ?
C21 N1 C23 105.9(7) . . ?
C21 N1 C27 125.3(7) . . ?
C23 N1 C27 128.7(7) . . ?
C21 N2 C22 104.4(7) . . ?
C21 N2 Cd1 132.0(6) . . ?
C22 N2 Cd1 123.6(6) . . ?
C24 N3 C25 106.2(8) . . ?
C24 N3 Cd1 123.7(7) . . ?
C25 N3 Cd1 130.1(6) . . ?
C26 N4 C24 107.5(8) . . ?
C26 N4 C31 126.6(8) . 1_565 ?
C24 N4 C31 125.9(8) . 1_565 ?
C1 O1 Cd1 100.3(6) . . ?
C1 O2 Cd1 155.8(6) . 2_656 ?
C1 O2 Cd1 85.3(5) . . ?
Cd1 O2 Cd1 101.4(2) 2_656 . ?
C8 O3 Cd1 95.2(6) . . ?
C8 O4 Cd1 88.3(5) . . ?
O1 C1 O2 122.7(8) . . ?
O1 C1 C2 117.7(8) . . ?
O2 C1 C2 119.6(8) . . ?
C7' C2 C3 120(4) . . ?
C7' C2 C7 23(3) . . ?
C3 C2 C7 120(4) . . ?
C7' C2 C1 119(4) . . ?
C3 C2 C1 120.0(9) . . ?
C7 C2 C1 119(4) . . ?
C2 C3 C4 117(4) . . ?
C2 C3 C4' 117(4) . . ?
C4 C3 C4' 25(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C4' C3 H3 115.8 . . ?
C5 C4 C3 124(6) . . ?
C5 C4 H4 117.8 . . ?
C3 C4 H4 117.8 . . ?
C6 C5 C4 117(4) . . ?
C6 C5 C15 122(2) . . ?
C4 C5 C15 122(4) . . ?
C5 C6 C7 120(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 122(6) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C3 C4' C5' 126(6) . . ?
C3 C4' H4' 117.1 . . ?
C5' C4' H4' 117.1 . . ?
C6' C5' C4' 114(4) . . ?
C6' C5' C15' 122(2) . . ?
C4' C5' C15' 124(4) . . ?
C7' C6' C5' 123(4) . . ?
C7' C6' H6' 118.5 . . ?
C5' C6' H6' 118.5 . . ?
C6' C7' C2 121(6) . . ?
C6' C7' H7' 119.6 . . ?
C2 C7' H7' 119.6 . . ?
O3 C8 O4 122.9(9) . . ?
O3 C8 C9 117.7(9) . . ?
O4 C8 C9 119.3(8) . . ?
O3 C8 Cd1 58.1(5) . . ?
O4 C8 Cd1 64.8(5) . . ?
C9 C8 Cd1 174.1(7) . . ?
C10 C9 C14 114.8(17) . . ?
C10 C9 C14' 114.3(17) . . ?
C14 C9 C14' 31.8(12) . . ?
C10 C9 C8 122.2(9) . . ?
C14 C9 C8 120.8(17) . . ?
C14' C9 C8 120.8(16) . . ?
C9 C10 C11' 122(2) . . ?
C9 C10 C11 121(2) . . ?
C11' C10 C11 27.4(16) . . ?
C9 C10 H10 119.3 . . ?
C11' C10 H10 111.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 124(4) . . ?
C12 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C13 C12 C11 115(3) . . ?
C13 C12 C17 120.9(19) . 1_655 ?
C11 C12 C17 124(3) . 1_655 ?
C14 C13 C12 121(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 124(3) . . ?
C13 C14 H14 118.1 . . ?
C9 C14 H14 118.1 . . ?
C16 C15 C20 116(2) . . ?
C16 C15 C5 124(2) . . ?
C20 C15 C5 120(2) . . ?
C15 C16 C17 126(2) . . ?
C15 C16 H16 116.9 . . ?
C17 C16 H16 116.9 . . ?
C16 C17 C18 115(2) . . ?
C16 C17 C12 125(2) . 1_455 ?
C18 C17 C12 120(2) . 1_455 ?
C19 C18 C17 121(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121(2) . . ?
C18 C19 H19' 119.5 . . ?
C20 C19 H19' 119.5 . . ?
C15 C20 C19 120(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C12' C11' C10 123(4) . . ?
C12' C11' H11' 118.3 . . ?
C10 C11' H11' 118.3 . . ?
C11' C12' C13' 115(3) . . ?
C11' C12' C17' 122(3) . 1_655 ?
C13' C12' C17' 122.4(18) . 1_655 ?
C14' C13' C12' 121(2) . . ?
C14' C13' H13' 119.4 . . ?
C12' C13' H13' 119.4 . . ?
C13' C14' C9 124(3) . . ?
C13' C14' H14' 118.2 . . ?
C9 C14' H14' 118.2 . . ?
C16' C15' C20' 118(2) . . ?
C16' C15' C5' 122(2) . . ?
C20' C15' C5' 121(2) . . ?
C15' C16' C17' 123(2) . . ?
C15' C16' H16' 118.6 . . ?
C17' C16' H16' 118.6 . . ?
C16' C17' C18' 119(2) . . ?
C16' C17' C12' 121(2) . 1_455 ?
C18' C17' C12' 119(2) . 1_455 ?
C19' C18' C17' 118(2) . . ?
C19' C18' C20' 50.1(17) . 2 ?
C17' C18' C20' 158(2) . 2 ?
C19' C18' H18' 120.7 . . ?
C17' C18' H18' 120.9 . . ?
C20' C18' H18' 73.8 2 . ?
C19' C19' C18' 150(6) 2 . ?
C19' C19' C20' 84(5) 2 . ?
C18' C19' C20' 122(3) . . ?
C19' C19' C20' 65(5) 2 2 ?
C18' C19' C20' 86(2) . 2 ?
C20' C19' C20' 144(2) . 2 ?
C19' C19' H20' 37.5 2 . ?
C18' C19' H20' 118.8 . . ?
C20' C19' H20' 118.9 . . ?
C20' C19' H20' 40.3 2 . ?
C19' C20' C15' 120(2) . . ?
C19' C20' C19' 31.3(17) . 2 ?
C15' C20' C19' 150(2) . 2 ?
C19' C20' C18' 75.3(15) . 2 ?
C15' C20' C18' 160(2) . 2 ?
C19' C20' C18' 44.0(12) 2 2 ?
C19' C20' H21' 120.2 . . ?
C15' C20' H21' 120.0 . . ?
C19' C20' H21' 89.6 2 . ?
C18' C20' H21' 47.3 2 . ?
N2 C21 N1 112.5(7) . . ?
N2 C21 H21 123.7 . . ?
N1 C21 H21 123.7 . . ?
C23 C22 N2 110.9(8) . . ?
C23 C22 H22 124.6 . . ?
N2 C22 H22 124.6 . . ?
C22 C23 N1 106.3(8) . . ?
C22 C23 H23 126.9 . . ?
N1 C23 H23 126.9 . . ?
N3 C24 N4 110.3(9) . . ?
N3 C24 H24 124.8 . . ?
N4 C24 H24 124.8 . . ?
C26 C25 N3 109.3(9) . . ?
C26 C25 H25 125.3 . . ?
N3 C25 H25 125.3 . . ?
C25 C26 N4 106.6(9) . . ?
C25 C26 H26 126.7 . . ?
N4 C26 H26 126.7 . . ?
C28 C27 C32 120.2(9) . . ?
C28 C27 N1 123.1(8) . . ?
C32 C27 N1 116.7(7) . . ?
C27 C28 C29 122.1(9) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 119.8(9) . . ?
C28 C29 C33 120.8(9) . . ?
C30 C29 C33 119.3(9) . . ?
C29 C30 C31 117.9(9) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C32 C31 C30 121.6(8) . . ?
C32 C31 N4 120.4(8) . 1_545 ?
C30 C31 N4 118.0(8) . 1_545 ?
C27 C32 C31 118.3(8) . . ?
C27 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
N3 Cd1 N2 C21 155.5(9) . . . . ?
O1 Cd1 N2 C21 1.7(9) . . . . ?
O3 Cd1 N2 C21 -87.3(8) . . . . ?
O2 Cd1 N2 C21 128.3(8) 2_656 . . . ?
O4 Cd1 N2 C21 -140.0(8) . . . . ?
O2 Cd1 N2 C21 50.0(8) . . . . ?
C8 Cd1 N2 C21 -113.7(8) . . . . ?
N3 Cd1 N2 C22 -23.5(14) . . . . ?
O1 Cd1 N2 C22 -177.2(7) . . . . ?
O3 Cd1 N2 C22 93.7(7) . . . . ?
O2 Cd1 N2 C22 -50.7(7) 2_656 . . . ?
O4 Cd1 N2 C22 41.0(7) . . . . ?
O2 Cd1 N2 C22 -129.0(7) . . . . ?
C8 Cd1 N2 C22 67.3(7) . . . . ?
N2 Cd1 N3 C24 -158.1(9) . . . . ?
O1 Cd1 N3 C24 -3.0(8) . . . . ?
O3 Cd1 N3 C24 84.1(8) . . . . ?
O2 Cd1 N3 C24 -131.1(8) 2_656 . . . ?
O4 Cd1 N3 C24 137.4(8) . . . . ?
O2 Cd1 N3 C24 -53.8(8) . . . . ?
C8 Cd1 N3 C24 110.6(8) . . . . ?
N2 Cd1 N3 C25 23.4(16) . . . . ?
O1 Cd1 N3 C25 178.5(9) . . . . ?
O3 Cd1 N3 C25 -94.4(9) . . . . ?
O2 Cd1 N3 C25 50.3(9) 2_656 . . . ?
O4 Cd1 N3 C25 -41.1(9) . . . . ?
O2 Cd1 N3 C25 127.7(9) . . . . ?
C8 Cd1 N3 C25 -68.0(9) . . . . ?
N2 Cd1 O1 C1 70.6(6) . . . . ?
N3 Cd1 O1 C1 -102.3(6) . . . . ?
O3 Cd1 O1 C1 166.2(6) . . . . ?
O2 Cd1 O1 C1 -21.9(7) 2_656 . . . ?
O4 Cd1 O1 C1 177.7(5) . . . . ?
O2 Cd1 O1 C1 -1.1(6) . . . . ?
C8 Cd1 O1 C1 171.2(6) . . . . ?
N2 Cd1 O2 C1 -114.4(6) . . . . ?
N3 Cd1 O2 C1 81.4(6) . . . . ?
O1 Cd1 O2 C1 1.1(5) . . . . ?
O3 Cd1 O2 C1 -17.8(7) . . . . ?
O2 Cd1 O2 C1 164.4(5) 2_656 . . . ?
O4 Cd1 O2 C1 -175.0(10) . . . . ?
C8 Cd1 O2 C1 -24.8(11) . . . . ?
N2 Cd1 O2 Cd1 89.2(3) . . . 2_656 ?
N3 Cd1 O2 Cd1 -75.1(3) . . . 2_656 ?
O1 Cd1 O2 Cd1 -155.4(4) . . . 2_656 ?
O3 Cd1 O2 Cd1 -174.3(2) . . . 2_656 ?
O2 Cd1 O2 Cd1 7.9(3) 2_656 . . 2_656 ?
O4 Cd1 O2 Cd1 28.6(12) . . . 2_656 ?
C8 Cd1 O2 Cd1 178.8(8) . . . 2_656 ?
N2 Cd1 O3 C8 -82.4(6) . . . . ?
N3 Cd1 O3 C8 83.1(6) . . . . ?
O1 Cd1 O3 C8 169.6(6) . . . . ?
O2 Cd1 O3 C8 0.7(8) 2_656 . . . ?
O4 Cd1 O3 C8 -1.2(5) . . . . ?
O2 Cd1 O3 C8 -175.6(5) . . . . ?
N2 Cd1 O4 C8 101.3(6) . . . . ?
N3 Cd1 O4 C8 -93.3(6) . . . . ?
O1 Cd1 O4 C8 -13.2(7) . . . . ?
O3 Cd1 O4 C8 1.2(5) . . . . ?
O2 Cd1 O4 C8 -177.8(6) 2_656 . . . ?
O2 Cd1 O4 C8 162.1(10) . . . . ?
Cd1 O1 C1 O2 2.2(11) . . . . ?
Cd1 O1 C1 C2 -176.5(7) . . . . ?
Cd1 O2 C1 O1 105.5(15) 2_656 . . . ?
Cd1 O2 C1 O1 -1.9(9) . . . . ?
Cd1 O2 C1 C2 -75.8(18) 2_656 . . . ?
Cd1 O2 C1 C2 176.7(9) . . . . ?
O1 C1 C2 C7' 19(3) . . . . ?
O2 C1 C2 C7' -160(2) . . . . ?
O1 C1 C2 C3 -174.6(10) . . . . ?
O2 C1 C2 C3 6.7(16) . . . . ?
O1 C1 C2 C7 -8(3) . . . . ?
O2 C1 C2 C7 174(2) . . . . ?
C7' C2 C3 C4 -28(4) . . . . ?
C7 C2 C3 C4 -1(4) . . . . ?
C1 C2 C3 C4 166(3) . . . . ?
C7' C2 C3 C4' 0(4) . . . . ?
C7 C2 C3 C4' 27(4) . . . . ?
C1 C2 C3 C4' -166(3) . . . . ?
C2 C3 C4 C5 1(6) . . . . ?
C4' C3 C4 C5 -96(17) . . . . ?
C3 C4 C5 C6 0(6) . . . . ?
C3 C4 C5 C15 -179(3) . . . . ?
C4 C5 C6 C7 -1(6) . . . . ?
C15 C5 C6 C7 178(3) . . . . ?
C7' C2 C7 C6 96(19) . . . . ?
C3 C2 C7 C6 0(5) . . . . ?
C1 C2 C7 C6 -167(3) . . . . ?
C5 C6 C7 C2 1(6) . . . . ?
C2 C3 C4' C5' -1(6) . . . . ?
C4 C3 C4' C5' 95(18) . . . . ?
C3 C4' C5' C6' 0(6) . . . . ?
C3 C4' C5' C15' 178(3) . . . . ?
C4' C5' C6' C7' 2(5) . . . . ?
C15' C5' C6' C7' -176(3) . . . . ?
C5' C6' C7' C2 -3(6) . . . . ?
C3 C2 C7' C6' 2(5) . . . . ?
C7 C2 C7' C6' -96(18) . . . . ?
C1 C2 C7' C6' 168(3) . . . . ?
Cd1 O3 C8 O4 2.3(11) . . . . ?
Cd1 O3 C8 C9 -175.1(8) . . . . ?
Cd1 O4 C8 O3 -2.1(10) . . . . ?
Cd1 O4 C8 C9 175.2(9) . . . . ?
N2 Cd1 C8 O3 99.5(6) . . . . ?
N3 Cd1 C8 O3 -96.7(6) . . . . ?
O1 Cd1 C8 O3 -11.3(6) . . . . ?
O2 Cd1 C8 O3 -179.6(5) 2_656 . . . ?
O4 Cd1 C8 O3 177.9(10) . . . . ?
O2 Cd1 C8 O3 10.6(13) . . . . ?
N2 Cd1 C8 O4 -78.4(6) . . . . ?
N3 Cd1 C8 O4 85.4(6) . . . . ?
O1 Cd1 C8 O4 170.8(5) . . . . ?
O3 Cd1 C8 O4 -177.9(10) . . . . ?
O2 Cd1 C8 O4 2.5(7) 2_656 . . . ?
O2 Cd1 C8 O4 -167.3(7) . . . . ?
N2 Cd1 C8 C9 146(7) . . . . ?
N3 Cd1 C8 C9 -50(7) . . . . ?
O1 Cd1 C8 C9 35(7) . . . . ?
O3 Cd1 C8 C9 47(7) . . . . ?
O2 Cd1 C8 C9 -133(7) 2_656 . . . ?
O4 Cd1 C8 C9 -135(8) . . . . ?
O2 Cd1 C8 C9 57(8) . . . . ?
O3 C8 C9 C10 3.2(16) . . . . ?
O4 C8 C9 C10 -174.2(10) . . . . ?
Cd1 C8 C9 C10 -41(8) . . . . ?
O3 C8 C9 C14 165.8(16) . . . . ?
O4 C8 C9 C14 -12(2) . . . . ?
Cd1 C8 C9 C14 122(7) . . . . ?
O3 C8 C9 C14' -157.0(16) . . . . ?
O4 C8 C9 C14' 25(2) . . . . ?
Cd1 C8 C9 C14' 159(7) . . . . ?
C14 C9 C10 C11' 34(3) . . . . ?
C14' C9 C10 C11' -1(3) . . . . ?
C8 C9 C10 C11' -162.7(18) . . . . ?
C14 C9 C10 C11 1(3) . . . . ?
C14' C9 C10 C11 -34(3) . . . . ?
C8 C9 C10 C11 164.9(18) . . . . ?
C9 C10 C11 C12 1(4) . . . . ?
C11' C10 C11 C12 -99(9) . . . . ?
C10 C11 C12 C13 -2(4) . . . . ?
C10 C11 C12 C17 177(2) . . . 1_655 ?
C11 C12 C13 C14 0(4) . . . . ?
C17 C12 C13 C14 -178(3) 1_655 . . . ?
C12 C13 C14 C9 2(4) . . . . ?
C10 C9 C14 C13 -3(3) . . . . ?
C14' C9 C14 C13 94(6) . . . . ?
C8 C9 C14 C13 -167(2) . . . . ?
C6 C5 C15 C16 162(3) . . . . ?
C4 C5 C15 C16 -19(5) . . . . ?
C6 C5 C15 C20 -19(4) . . . . ?
C4 C5 C15 C20 160(4) . . . . ?
C20 C15 C16 C17 0(5) . . . . ?
C5 C15 C16 C17 180(3) . . . . ?
C15 C16 C17 C18 0(5) . . . . ?
C15 C16 C17 C12 -175(3) . . . 1_455 ?
C16 C17 C18 C19 0(4) . . . . ?
C12 C17 C18 C19 175(3) 1_455 . . . ?
C17 C18 C19 C20 0(5) . . . . ?
C16 C15 C20 C19 0(4) . . . . ?
C5 C15 C20 C19 -180(3) . . . . ?
C18 C19 C20 C15 0(4) . . . . ?
C9 C10 C11' C12' -1(4) . . . . ?
C11 C10 C11' C12' 97(9) . . . . ?
C10 C11' C12' C13' 1(4) . . . . ?
C10 C11' C12' C17' -173(2) . . . 1_655 ?
C11' C12' C13' C14' 0(4) . . . . ?
C17' C12' C13' C14' 174(2) 1_655 . . . ?
C12' C13' C14' C9 -2(4) . . . . ?
C10 C9 C14' C13' 3(3) . . . . ?
C14 C9 C14' C13' -96(5) . . . . ?
C8 C9 C14' C13' 165(2) . . . . ?
C6' C5' C15' C16' -160(3) . . . . ?
C4' C5' C15' C16' 23(5) . . . . ?
C6' C5' C15' C20' 19(4) . . . . ?
C4' C5' C15' C20' -158(4) . . . . ?
C20' C15' C16' C17' 1(4) . . . . ?
C5' C15' C16' C17' -180(3) . . . . ?
C15' C16' C17' C18' 0(4) . . . . ?
C15' C16' C17' C12' 173(2) . . . 1_455 ?
C16' C17' C18' C19' 0(4) . . . . ?
C12' C17' C18' C19' -173(2) 1_455 . . . ?
C16' C17' C18' C20' -52(7) . . . 2 ?
C12' C17' C18' C20' 135(5) 1_455 . . 2 ?
C17' C18' C19' C19' -151(4) . . . 2 ?
C20' C18' C19' C19' 6(4) 2 . . 2 ?
C17' C18' C19' C20' -1(4) . . . . ?
C20' C18' C19' C20' 156(4) 2 . . . ?
C17' C18' C19' C20' -157(3) . . . 2 ?
C19' C19' C20' C15' 167(3) 2 . . . ?
C18' C19' C20' C15' 2(4) . . . . ?
C20' C19' C20' C15' 138(3) 2 . . . ?
C18' C19' C20' C19' -166(3) . . . 2 ?
C20' C19' C20' C19' -29(5) 2 . . 2 ?
C19' C19' C20' C18' 2.3(13) 2 . . 2 ?
C18' C19' C20' C18' -163(3) . . . 2 ?
C20' C19' C20' C18' -27(4) 2 . . 2 ?
C16' C15' C20' C19' -2(4) . . . . ?
C5' C15' C20' C19' 179(3) . . . . ?
C16' C15' C20' C19' 11(6) . . . 2 ?
C5' C15' C20' C19' -168(4) . . . 2 ?
C16' C15' C20' C18' 132(5) . . . 2 ?
C5' C15' C20' C18' -47(7) . . . 2 ?
C22 N2 C21 N1 -1.9(10) . . . . ?
Cd1 N2 C21 N1 179.0(6) . . . . ?
C23 N1 C21 N2 2.4(10) . . . . ?
C27 N1 C21 N2 177.9(8) . . . . ?
C21 N2 C22 C23 0.7(11) . . . . ?
Cd1 N2 C22 C23 179.9(7) . . . . ?
N2 C22 C23 N1 0.7(11) . . . . ?
C21 N1 C23 C22 -1.8(10) . . . . ?
C27 N1 C23 C22 -177.1(9) . . . . ?
C25 N3 C24 N4 0.1(12) . . . . ?
Cd1 N3 C24 N4 -178.7(6) . . . . ?
C26 N4 C24 N3 0.4(12) . . . . ?
C31 N4 C24 N3 -180.0(9) 1_565 . . . ?
C24 N3 C25 C26 -0.6(13) . . . . ?
Cd1 N3 C25 C26 178.1(8) . . . . ?
N3 C25 C26 N4 0.9(13) . . . . ?
C24 N4 C26 C25 -0.8(13) . . . . ?
C31 N4 C26 C25 179.6(10) 1_565 . . . ?
C21 N1 C27 C28 -5.1(14) . . . . ?
C23 N1 C27 C28 169.4(9) . . . . ?
C21 N1 C27 C32 173.4(8) . . . . ?
C23 N1 C27 C32 -12.2(14) . . . . ?
C32 C27 C28 C29 0.9(15) . . . . ?
N1 C27 C28 C29 179.3(9) . . . . ?
C27 C28 C29 C30 3.1(16) . . . . ?
C27 C28 C29 C33 179.3(10) . . . . ?
C28 C29 C30 C31 -3.9(16) . . . . ?
C33 C29 C30 C31 179.9(10) . . . . ?
C29 C30 C31 C32 0.9(15) . . . . ?
C29 C30 C31 N4 180.0(9) . . . 1_545 ?
C28 C27 C32 C31 -3.9(14) . . . . ?
N1 C27 C32 C31 177.6(8) . . . . ?
C30 C31 C32 C27 3.0(14) . . . . ?
N4 C31 C32 C27 -176.1(8) 1_545 . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.176 986.7 20.8
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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_150420d
_database_code_depnum_ccdc_archive 'CCDC 1061113'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2017-01-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H40 N4 O8 Zn'
_chemical_formula_weight         986.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.919(3)
_cell_length_b                   6.8673(5)
_cell_length_c                   21.6901(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.515(2)
_cell_angle_gamma                90.00
_cell_volume                     4461.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2495
_cell_measurement_theta_min      2.646
_cell_measurement_theta_max      25.832

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8969
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10537
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3913
_reflns_number_gt                2633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.5124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3913
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.59280(7) 0.7500 0.03156(17) Uani 1 2 d S . .
N1 N 0.59689(8) 0.9743(4) 0.88152(13) 0.0343(6) Uani 1 1 d . . .
N2 N 0.54154(8) 0.7842(4) 0.81737(12) 0.0341(6) Uani 1 1 d . . .
O1 O 0.52188(7) 0.4354(3) 0.69597(11) 0.0449(6) Uani 1 1 d . . .
O2 O 0.58855(7) 0.4152(3) 0.78140(11) 0.0482(6) Uani 1 1 d . . .
O3 O 0.83195(7) -0.9513(3) 0.69514(13) 0.0620(7) Uani 1 1 d . . .
H3 H 0.8532 -1.0265 0.7070 0.093 Uiso 1 1 calc R . .
O4 O 0.79394(8) -1.2249(4) 0.68487(14) 0.0665(8) Uani 1 1 d . . .
C1 C 0.58499(10) 0.8111(5) 0.84405(15) 0.0343(8) Uani 1 1 d . . .
H1 H 0.6051 0.7271 0.8377 0.041 Uiso 1 1 calc R . .
C2 C 0.52525(11) 0.9383(6) 0.8399(2) 0.0655(12) Uani 1 1 d . . .
H2 H 0.4953 0.9587 0.8302 0.079 Uiso 1 1 calc R . .
C3 C 0.55897(12) 1.0565(6) 0.8784(2) 0.0663(13) Uani 1 1 d . . .
H3A H 0.5565 1.1723 0.8988 0.080 Uiso 1 1 calc R . .
C4 C 0.64139(10) 1.0518(4) 0.91612(15) 0.0330(8) Uani 1 1 d . . .
C5 C 0.64705(11) 1.2371(5) 0.93986(19) 0.0511(10) Uani 1 1 d . . .
H5 H 0.6223 1.3128 0.9339 0.061 Uiso 1 1 calc R . .
C6 C 0.68947(11) 1.3139(5) 0.97289(18) 0.0562(11) Uani 1 1 d . . .
H6 H 0.6926 1.4409 0.9891 0.067 Uiso 1 1 calc R . .
C7 C 0.72721(9) 1.2079(5) 0.98258(15) 0.0347(8) Uani 1 1 d . . .
C8 C 0.71995(11) 1.0213(5) 0.95819(19) 0.0542(10) Uani 1 1 d . . .
H8 H 0.7445 0.9446 0.9638 0.065 Uiso 1 1 calc R . .
C9 C 0.67807(11) 0.9420(5) 0.92578(19) 0.0559(11) Uani 1 1 d . . .
H9 H 0.6747 0.8140 0.9105 0.067 Uiso 1 1 calc R . .
C10 C 0.56114(10) 0.3641(4) 0.72481(16) 0.0340(8) Uani 1 1 d . . .
C11 C 0.57209(9) 0.2052(4) 0.68755(15) 0.0306(7) Uani 1 1 d . . .
C12 C 0.55006(10) 0.1861(5) 0.61822(16) 0.0399(8) Uani 1 1 d . . .
H12 H 0.5301 0.2822 0.5933 0.048 Uiso 1 1 calc R . .
C13 C 0.55714(10) 0.0267(5) 0.58512(16) 0.0393(8) Uani 1 1 d . . .
H13 H 0.5425 0.0191 0.5382 0.047 Uiso 1 1 calc R . .
C14 C 0.58573(9) -0.1223(4) 0.62056(15) 0.0323(7) Uani 1 1 d . . .
C15 C 0.60934(10) -0.0968(5) 0.69038(15) 0.0398(8) Uani 1 1 d . . .
H15 H 0.6296 -0.1917 0.7156 0.048 Uiso 1 1 calc R . .
C16 C 0.60329(10) 0.0663(5) 0.72269(16) 0.0387(8) Uani 1 1 d . . .
H16 H 0.6205 0.0828 0.7688 0.046 Uiso 1 1 calc R . .
C17 C 0.79483(11) -1.0508(5) 0.68207(17) 0.0416(8) Uani 1 1 d . . .
C18 C 0.75445(10) -0.9246(5) 0.65984(16) 0.0387(8) Uani 1 1 d . . .
C19 C 0.75718(11) -0.7245(5) 0.67137(18) 0.0481(9) Uani 1 1 d . . .
H19 H 0.7848 -0.6663 0.6955 0.058 Uiso 1 1 calc R . .
C20 C 0.71895(11) -0.6129(5) 0.64698(16) 0.0449(9) Uani 1 1 d . . .
H20 H 0.7211 -0.4800 0.6561 0.054 Uiso 1 1 calc R . .
C21 C 0.67730(10) -0.6941(5) 0.60907(15) 0.0340(8) Uani 1 1 d . . .
C22 C 0.67555(10) -0.8934(5) 0.59921(17) 0.0429(8) Uani 1 1 d . . .
H22 H 0.6481 -0.9522 0.5748 0.052 Uiso 1 1 calc R . .
C23 C 0.71324(11) -1.0066(5) 0.62443(17) 0.0438(9) Uani 1 1 d . . .
H23 H 0.7108 -1.1405 0.6175 0.053 Uiso 1 1 calc R . .
C24 C 0.59162(10) -0.2976(5) 0.58529(15) 0.0336(8) Uani 1 1 d . . .
C25 C 0.63054(9) -0.4091(5) 0.61180(15) 0.0348(7) Uani 1 1 d . . .
H25 H 0.6534 -0.3718 0.6527 0.042 Uiso 1 1 calc R . .
C26 C 0.63637(10) -0.5735(5) 0.57932(15) 0.0340(7) Uani 1 1 d . . .
C27 C 0.60226(11) -0.6244(5) 0.51708(16) 0.0417(8) Uani 1 1 d . . .
H27 H 0.6057 -0.7320 0.4937 0.050 Uiso 1 1 calc R . .
C28 C 0.56349(11) -0.5168(5) 0.48992(16) 0.0440(9) Uani 1 1 d . . .
H28 H 0.5410 -0.5522 0.4484 0.053 Uiso 1 1 calc R . .
C29 C 0.55801(10) -0.3565(5) 0.52418(15) 0.0413(9) Uani 1 1 d . . .
H29 H 0.5314 -0.2869 0.5060 0.050 Uiso 1 1 calc R . .


_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
Zn1 O1 1.940(2) . ?
Zn1 O1 1.940(2) 2_656 ?
Zn1 N2 2.019(2) . ?
Zn1 N2 2.019(2) 2_656 ?
N1 C1 1.344(4) . ?
N1 C3 1.346(4) . ?
N1 C4 1.442(4) . ?
N2 C1 1.314(3) . ?
N2 C2 1.365(4) . ?
O1 C10 1.277(3) . ?
O2 C10 1.235(3) . ?
O3 C17 1.324(4) . ?
O3 H3 0.8200 . ?
O4 C17 1.198(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(5) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.356(4) . ?
C4 C9 1.364(4) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(5) . ?
C7 C7 1.488(6) 7_677 ?
C8 C9 1.374(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.489(4) . ?
C11 C16 1.377(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(4) . ?
C14 C24 1.482(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.490(4) . ?
C18 C23 1.372(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.378(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(4) . ?
C21 C26 1.482(4) . ?
C22 C23 1.371(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.388(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(4) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 112.25(14) . 2_656 ?
O1 Zn1 N2 119.38(9) . . ?
O1 Zn1 N2 103.61(9) 2_656 . ?
O1 Zn1 N2 103.61(9) . 2_656 ?
O1 Zn1 N2 119.38(9) 2_656 2_656 ?
N2 Zn1 N2 98.74(14) . 2_656 ?
C1 N1 C3 106.7(3) . . ?
C1 N1 C4 126.9(3) . . ?
C3 N1 C4 126.3(3) . . ?
C1 N2 C2 104.5(3) . . ?
C1 N2 Zn1 134.2(2) . . ?
C2 N2 Zn1 121.0(2) . . ?
C10 O1 Zn1 118.1(2) . . ?
C17 O3 H3 109.5 . . ?
N2 C1 N1 112.0(3) . . ?
N2 C1 H1 124.0 . . ?
N1 C1 H1 124.0 . . ?
C3 C2 N2 110.1(3) . . ?
C3 C2 H2 125.0 . . ?
N2 C2 H2 125.0 . . ?
N1 C3 C2 106.7(3) . . ?
N1 C3 H3A 126.7 . . ?
C2 C3 H3A 126.7 . . ?
C5 C4 C9 119.1(3) . . ?
C5 C4 N1 119.6(3) . . ?
C9 C4 N1 121.3(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C6 115.7(3) . . ?
C8 C7 C7 122.5(4) . 7_677 ?
C6 C7 C7 121.8(4) . 7_677 ?
C7 C8 C9 123.1(3) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C4 C9 C8 119.7(3) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
O2 C10 O1 123.5(3) . . ?
O2 C10 C11 120.4(3) . . ?
O1 C10 C11 116.0(3) . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 C10 120.0(3) . . ?
C12 C11 C10 121.7(3) . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C24 121.2(3) . . ?
C15 C14 C24 121.9(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C11 C16 C15 120.9(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O4 C17 O3 122.9(3) . . ?
O4 C17 C18 124.0(3) . . ?
O3 C17 C18 112.9(3) . . ?
C23 C18 C19 118.7(3) . . ?
C23 C18 C17 119.0(3) . . ?
C19 C18 C17 122.2(3) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 117.1(3) . . ?
C22 C21 C26 120.9(3) . . ?
C20 C21 C26 121.9(3) . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C29 C24 C25 117.7(3) . . ?
C29 C24 C14 120.4(3) . . ?
C25 C24 C14 121.9(3) . . ?
C26 C25 C24 122.3(3) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 C21 121.8(3) . . ?
C27 C26 C21 120.2(3) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?

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
O1 Zn1 N2 C1 -14.0(3) . . . . ?
O1 Zn1 N2 C1 111.7(3) 2_656 . . . ?
N2 Zn1 N2 C1 -125.1(3) 2_656 . . . ?
O1 Zn1 N2 C2 158.6(3) . . . . ?
O1 Zn1 N2 C2 -75.7(3) 2_656 . . . ?
N2 Zn1 N2 C2 47.5(3) 2_656 . . . ?
O1 Zn1 O1 C10 -80.5(2) 2_656 . . . ?
N2 Zn1 O1 C10 40.9(3) . . . . ?
N2 Zn1 O1 C10 149.3(2) 2_656 . . . ?
C2 N2 C1 N1 -0.6(4) . . . . ?
Zn1 N2 C1 N1 172.8(2) . . . . ?
C3 N1 C1 N2 -0.2(4) . . . . ?
C4 N1 C1 N2 -177.8(3) . . . . ?
C1 N2 C2 C3 1.3(4) . . . . ?
Zn1 N2 C2 C3 -173.3(3) . . . . ?
C1 N1 C3 C2 1.0(4) . . . . ?
C4 N1 C3 C2 178.6(3) . . . . ?
N2 C2 C3 N1 -1.4(5) . . . . ?
C1 N1 C4 C5 166.2(3) . . . . ?
C3 N1 C4 C5 -10.9(5) . . . . ?
C1 N1 C4 C9 -14.1(5) . . . . ?
C3 N1 C4 C9 168.8(4) . . . . ?
C9 C4 C5 C6 0.6(5) . . . . ?
N1 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C7 179.2(4) . . . 7_677 ?
C6 C7 C8 C9 0.2(6) . . . . ?
C7 C7 C8 C9 -179.8(4) 7_677 . . . ?
C5 C4 C9 C8 -1.1(6) . . . . ?
N1 C4 C9 C8 179.2(3) . . . . ?
C7 C8 C9 C4 0.7(6) . . . . ?
Zn1 O1 C10 O2 -12.5(4) . . . . ?
Zn1 O1 C10 C11 164.6(2) . . . . ?
O2 C10 C11 C16 25.1(4) . . . . ?
O1 C10 C11 C16 -152.2(3) . . . . ?
O2 C10 C11 C12 -158.4(3) . . . . ?
O1 C10 C11 C12 24.4(4) . . . . ?
C16 C11 C12 C13 3.6(5) . . . . ?
C10 C11 C12 C13 -173.0(3) . . . . ?
C11 C12 C13 C14 1.7(5) . . . . ?
C12 C13 C14 C15 -4.5(5) . . . . ?
C12 C13 C14 C24 177.0(3) . . . . ?
C13 C14 C15 C16 2.1(5) . . . . ?
C24 C14 C15 C16 -179.5(3) . . . . ?
C12 C11 C16 C15 -6.0(5) . . . . ?
C10 C11 C16 C15 170.7(3) . . . . ?
C14 C15 C16 C11 3.2(5) . . . . ?
O4 C17 C18 C23 -17.4(5) . . . . ?
O3 C17 C18 C23 159.2(3) . . . . ?
O4 C17 C18 C19 165.3(4) . . . . ?
O3 C17 C18 C19 -18.1(5) . . . . ?
C23 C18 C19 C20 -0.4(5) . . . . ?
C17 C18 C19 C20 177.0(3) . . . . ?
C18 C19 C20 C21 -1.9(5) . . . . ?
C19 C20 C21 C22 2.7(5) . . . . ?
C19 C20 C21 C26 -176.4(3) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C26 C21 C22 C23 177.8(3) . . . . ?
C21 C22 C23 C18 -0.9(5) . . . . ?
C19 C18 C23 C22 1.8(5) . . . . ?
C17 C18 C23 C22 -175.7(3) . . . . ?
C13 C14 C24 C29 -25.7(4) . . . . ?
C15 C14 C24 C29 155.9(3) . . . . ?
C13 C14 C24 C25 154.5(3) . . . . ?
C15 C14 C24 C25 -23.8(5) . . . . ?
C29 C24 C25 C26 0.1(5) . . . . ?
C14 C24 C25 C26 179.9(3) . . . . ?
C24 C25 C26 C27 1.7(5) . . . . ?
C24 C25 C26 C21 -178.1(3) . . . . ?
C22 C21 C26 C25 146.6(3) . . . . ?
C20 C21 C26 C25 -34.4(4) . . . . ?
C22 C21 C26 C27 -33.2(4) . . . . ?
C20 C21 C26 C27 145.9(3) . . . . ?
C25 C26 C27 C28 -1.8(5) . . . . ?
C21 C26 C27 C28 178.0(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C24 1.7(5) . . . . ?
C25 C24 C29 C28 -1.8(5) . . . . ?
C14 C24 C29 C28 178.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_151003c
_database_code_depnum_ccdc_archive 'CCDC 1430347'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2017-01-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H27 Cd N4 O4.50'
_chemical_formula_weight         676.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   I2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'

_cell_length_a                   14.0719(13)
_cell_length_b                   21.6271(19)
_cell_length_c                   9.9750(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3035.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2476
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      25.949

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7612
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2697
_reflns_number_gt                1967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_number_reflns         2697
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.7500 0.72594(2) 0.5000 0.0423(2) Uani 1 2 d S . .
N1 N 0.5380(5) 0.8331(3) 0.2744(8) 0.048(2) Uani 1 1 d . A .
N2 N 0.6607(3) 0.7825(2) 0.3535(5) 0.0437(13) Uani 1 1 d . A .
O1 O 0.6100(3) 0.7065(2) 0.6000(5) 0.0768(17) Uani 1 1 d . A .
O2 O 0.720(3) 0.653(3) 0.712(17) 0.057(17) Uani 0.6(3) 1 d P A 1
O2' O 0.713(3) 0.643(4) 0.65(2) 0.06(2) Uani 0.4(3) 1 d P A 2
O3 O 0.7500 0.6769(8) 1.0000 0.148(7) Uani 0.50 2 d SP . .
H3C H 0.7429 0.6541 0.9313 0.177 Uiso 0.50 1 d PR . .
C1 C 0.6347(5) 0.6648(3) 0.6792(8) 0.0479(18) Uani 1 1 d . . .
C2 C 0.5565(6) 0.6331(4) 0.7587(10) 0.043(2) Uani 1 1 d . A .
C3 C 0.4653(6) 0.6566(4) 0.7575(9) 0.048(2) Uani 1 1 d . . .
H3 H 0.4529 0.6938 0.7139 0.057 Uiso 1 1 calc R A .
C4 C 0.3930(5) 0.6257(3) 0.8200(7) 0.0463(17) Uani 1 1 d . A .
H4 H 0.3320 0.6421 0.8179 0.056 Uiso 1 1 calc R . .
C5 C 0.4087(4) 0.5700(3) 0.8866(6) 0.0384(16) Uani 1 1 d . . .
C6 C 0.5015(5) 0.5478(3) 0.8940(8) 0.057(2) Uani 1 1 d . A .
H6 H 0.5146 0.5119 0.9421 0.068 Uiso 1 1 calc R . .
C7 C 0.5748(5) 0.5793(3) 0.8295(8) 0.056(2) Uani 1 1 d . . .
H7 H 0.6365 0.5641 0.8340 0.067 Uiso 1 1 calc R A .
C8 C 0.2500 0.5664(3) 1.0000 0.0424(19) Uani 1 2 d S . .
H8 H 0.2500 0.6094 1.0000 0.051 Uiso 1 2 calc SR A .
C9 C 0.3282(4) 0.5360(3) 0.9478(5) 0.0380(16) Uani 1 1 d . A .
C10 C 0.3280(5) 0.4709(3) 0.9485(6) 0.0481(18) Uani 1 1 d . . .
H10 H 0.3794 0.4487 0.9150 0.058 Uiso 1 1 calc R A .
C11 C 0.2500 0.4409(4) 1.0000 0.061(2) Uani 1 2 d S . .
H11 H 0.2500 0.3979 1.0000 0.073 Uiso 1 2 calc SR . .
C12 C 0.5837(5) 0.8122(3) 0.3829(7) 0.0465(17) Uani 1 1 d . . .
H12 H 0.5623 0.8184 0.4701 0.056 Uiso 1 1 calc R A .
C13 C 0.6655(5) 0.7847(3) 0.2167(7) 0.0553(18) Uani 1 1 d . . .
H13 H 0.7140 0.7678 0.1652 0.066 Uiso 1 1 calc R A .
C14 C 0.5893(6) 0.8150(3) 0.1675(9) 0.065(2) Uani 1 1 d . A .
H14 H 0.5751 0.8221 0.0778 0.078 Uiso 1 1 calc R . .
C15 C 0.4466(7) 0.8659(4) 0.2747(14) 0.076(4) Uani 1 1 d . . .
H15A H 0.4136 0.8566 0.3577 0.092 Uiso 1 1 calc R A .
H15B H 0.4081 0.8504 0.2015 0.092 Uiso 1 1 calc R . .
C16 C 0.4557(5) 0.9362(3) 0.2609(9) 0.051(2) Uani 1 1 d . A .
C17 C 0.5387(4) 0.9672(3) 0.2558(7) 0.0435(17) Uani 1 1 d . . .
H17 H 0.5959 0.9458 0.2597 0.052 Uiso 1 1 calc R A .
C18 C 0.3719(5) 0.9683(3) 0.2572(11) 0.088(3) Uani 1 1 d . . .
H18 H 0.3145 0.9472 0.2646 0.106 Uiso 1 1 calc R A .


_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 O1 2.248(5) 8_645 ?
Cd1 O1 2.248(5) . ?
Cd1 N2 2.283(5) 8_645 ?
Cd1 N2 2.283(5) . ?
Cd1 O2' 2.41(7) 8_645 ?
Cd1 O2' 2.41(7) . ?
Cd1 O2 2.66(9) . ?
Cd1 C1 2.753(7) 8_645 ?
N1 C12 1.337(9) . ?
N1 C14 1.345(11) . ?
N1 C15 1.468(10) . ?
N2 C12 1.293(7) . ?
N2 C13 1.366(8) . ?
O1 C1 1.248(7) . ?
O2 C1 1.27(6) . ?
O2' C1 1.23(6) . ?
O3 H3C 0.8500 . ?
C1 C2 1.520(11) . ?
C2 C3 1.382(10) . ?
C2 C7 1.384(11) . ?
C3 C4 1.368(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(8) . ?
C5 C9 1.483(8) . ?
C6 C7 1.393(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.384(7) 8_546 ?
C8 C9 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(8) . ?
C10 C11 1.375(7) . ?
C10 H10 0.9300 . ?
C11 C10 1.375(7) 8_546 ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.349(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.532(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.347(8) . ?
C16 C18 1.370(9) . ?
C17 C17 1.422(12) 3_575 ?
C17 H17 0.9300 . ?
C18 C18 1.378(13) 3_575 ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 158.4(3) 8_645 . ?
O1 Cd1 N2 84.38(18) 8_645 8_645 ?
O1 Cd1 N2 107.4(2) . 8_645 ?
O1 Cd1 N2 107.37(19) 8_645 . ?
O1 Cd1 N2 84.38(18) . . ?
N2 Cd1 N2 115.2(3) 8_645 . ?
O1 Cd1 O2' 52.5(8) 8_645 8_645 ?
O1 Cd1 O2' 109.2(17) . 8_645 ?
N2 Cd1 O2' 133(2) 8_645 8_645 ?
N2 Cd1 O2' 97(5) . 8_645 ?
O1 Cd1 O2' 109.2(17) 8_645 . ?
O1 Cd1 O2' 52.5(8) . . ?
N2 Cd1 O2' 97(5) 8_645 . ?
N2 Cd1 O2' 133(2) . . ?
O2' Cd1 O2' 83(10) 8_645 . ?
O1 Cd1 O2 112.2(8) 8_645 . ?
O1 Cd1 O2 53.2(7) . . ?
N2 Cd1 O2 84(3) 8_645 . ?
N2 Cd1 O2 137.5(9) . . ?
O2' Cd1 O2 95(8) 8_645 . ?
O2' Cd1 O2 14(2) . . ?
O1 Cd1 C1 26.53(17) 8_645 8_645 ?
O1 Cd1 C1 135.6(2) . 8_645 ?
N2 Cd1 C1 110.4(2) 8_645 8_645 ?
N2 Cd1 C1 99.6(2) . 8_645 ?
O2' Cd1 C1 26.5(14) 8_645 8_645 ?
O2' Cd1 C1 100(4) . 8_645 ?
O2 Cd1 C1 109(2) . 8_645 ?
C12 N1 C14 106.6(7) . . ?
C12 N1 C15 125.6(9) . . ?
C14 N1 C15 127.7(9) . . ?
C12 N2 C13 104.5(6) . . ?
C12 N2 Cd1 125.6(5) . . ?
C13 N2 Cd1 129.1(5) . . ?
C1 O1 Cd1 99.9(4) . . ?
C1 O2 Cd1 80(5) . . ?
C1 O2' Cd1 92(3) . . ?
O2' C1 O1 113(6) . . ?
O2' C1 O2 30(3) . . ?
O1 C1 O2 124(2) . . ?
O2' C1 C2 126(2) . . ?
O1 C1 C2 117.1(7) . . ?
O2 C1 C2 118(3) . . ?
C3 C2 C7 119.1(8) . . ?
C3 C2 C1 120.1(9) . . ?
C7 C2 C1 120.7(7) . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.5(7) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 C9 120.3(6) . . ?
C6 C5 C9 121.5(6) . . ?
C7 C6 C5 120.0(7) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2 C7 C6 120.6(7) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C9 123.2(7) 8_546 . ?
C9 C8 H8 118.4 8_546 . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 C5 121.7(5) . . ?
C10 C9 C5 120.0(5) . . ?
C11 C10 C9 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C10 123.7(8) . 8_546 ?
C10 C11 H11 118.1 . . ?
C10 C11 H11 118.1 8_546 . ?
N2 C12 N1 112.8(7) . . ?
N2 C12 H12 123.6 . . ?
N1 C12 H12 123.6 . . ?
C14 C13 N2 109.9(7) . . ?
C14 C13 H13 125.0 . . ?
N2 C13 H13 125.0 . . ?
N1 C14 C13 106.2(7) . . ?
N1 C14 H14 126.9 . . ?
C13 C14 H14 126.9 . . ?
N1 C15 C16 114.0(7) . . ?
N1 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C18 119.5(6) . . ?
C17 C16 C15 124.7(7) . . ?
C18 C16 C15 115.7(7) . . ?
C16 C17 C17 120.0(4) . 3_575 ?
C16 C17 H17 120.0 . . ?
C17 C17 H17 120.0 3_575 . ?
C16 C18 C18 120.5(4) . 3_575 ?
C16 C18 H18 119.8 . . ?
C18 C18 H18 119.8 3_575 . ?

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
O1 Cd1 N2 C12 -166.3(5) 8_645 . . . ?
O1 Cd1 N2 C12 32.2(5) . . . . ?
N2 Cd1 N2 C12 -74.4(5) 8_645 . . . ?
O2' Cd1 N2 C12 141(2) 8_645 . . . ?
O2' Cd1 N2 C12 54(7) . . . . ?
O2 Cd1 N2 C12 35(5) . . . . ?
C1 Cd1 N2 C12 167.5(5) 8_645 . . . ?
O1 Cd1 N2 C13 25.7(6) 8_645 . . . ?
O1 Cd1 N2 C13 -135.8(6) . . . . ?
N2 Cd1 N2 C13 117.6(6) 8_645 . . . ?
O2' Cd1 N2 C13 -27(2) 8_645 . . . ?
O2' Cd1 N2 C13 -114(7) . . . . ?
O2 Cd1 N2 C13 -133(5) . . . . ?
C1 Cd1 N2 C13 -0.5(6) 8_645 . . . ?
O1 Cd1 O1 C1 44.5(4) 8_645 . . . ?
N2 Cd1 O1 C1 -76.3(5) 8_645 . . . ?
N2 Cd1 O1 C1 169.0(5) . . . . ?
O2' Cd1 O1 C1 74(6) 8_645 . . . ?
O2' Cd1 O1 C1 9(7) . . . . ?
O2 Cd1 O1 C1 -8(4) . . . . ?
C1 Cd1 O1 C1 71.1(6) 8_645 . . . ?
O1 Cd1 O2 C1 -154(5) 8_645 . . . ?
O1 Cd1 O2 C1 8(4) . . . . ?
N2 Cd1 O2 C1 125(7) 8_645 . . . ?
N2 Cd1 O2 C1 4(10) . . . . ?
O2' Cd1 O2 C1 -102(9) 8_645 . . . ?
O2' Cd1 O2 C1 -74(8) . . . . ?
C1 Cd1 O2 C1 -125(6) 8_645 . . . ?
O1 Cd1 O2' C1 -176(9) 8_645 . . . ?
O1 Cd1 O2' C1 -9(7) . . . . ?
N2 Cd1 O2' C1 98(11) 8_645 . . . ?
N2 Cd1 O2' C1 -36(16) . . . . ?
O2' Cd1 O2' C1 -129(14) 8_645 . . . ?
O2 Cd1 O2' C1 79(12) . . . . ?
C1 Cd1 O2' C1 -150(10) 8_645 . . . ?
Cd1 O2' C1 O1 14(10) . . . . ?
Cd1 O2' C1 O2 -106(7) . . . . ?
Cd1 O2' C1 C2 170(2) . . . . ?
Cd1 O1 C1 O2' -15(11) . . . . ?
Cd1 O1 C1 O2 17(9) . . . . ?
Cd1 O1 C1 C2 -173.8(6) . . . . ?
Cd1 O2 C1 O2' 62(5) . . . . ?
Cd1 O2 C1 O1 -14(8) . . . . ?
Cd1 O2 C1 C2 176.6(17) . . . . ?
O2' C1 C2 C3 -166(14) . . . . ?
O1 C1 C2 C3 -9.8(13) . . . . ?
O2 C1 C2 C3 160(8) . . . . ?
O2' C1 C2 C7 12(14) . . . . ?
O1 C1 C2 C7 168.0(8) . . . . ?
O2 C1 C2 C7 -22(8) . . . . ?
C7 C2 C3 C4 -3.1(16) . . . . ?
C1 C2 C3 C4 174.8(7) . . . . ?
C2 C3 C4 C5 0.2(14) . . . . ?
C3 C4 C5 C6 3.1(10) . . . . ?
C3 C4 C5 C9 -177.0(7) . . . . ?
C4 C5 C6 C7 -3.4(10) . . . . ?
C9 C5 C6 C7 176.7(6) . . . . ?
C3 C2 C7 C6 2.7(14) . . . . ?
C1 C2 C7 C6 -175.2(8) . . . . ?
C5 C6 C7 C2 0.6(12) . . . . ?
C9 C8 C9 C10 -0.3(4) 8_546 . . . ?
C9 C8 C9 C5 177.0(6) 8_546 . . . ?
C4 C5 C9 C8 -32.0(8) . . . . ?
C6 C5 C9 C8 147.9(6) . . . . ?
C4 C5 C9 C10 145.2(6) . . . . ?
C6 C5 C9 C10 -34.9(9) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C5 C9 C10 C11 -176.8(5) . . . . ?
C9 C10 C11 C10 -0.3(4) . . . 8_546 ?
C13 N2 C12 N1 0.4(8) . . . . ?
Cd1 N2 C12 N1 -170.0(4) . . . . ?
C14 N1 C12 N2 0.4(8) . . . . ?
C15 N1 C12 N2 177.1(7) . . . . ?
C12 N2 C13 C14 -1.1(7) . . . . ?
Cd1 N2 C13 C14 168.8(4) . . . . ?
C12 N1 C14 C13 -1.1(8) . . . . ?
C15 N1 C14 C13 -177.7(7) . . . . ?
N2 C13 C14 N1 1.4(8) . . . . ?
C12 N1 C15 C16 100.2(11) . . . . ?
C14 N1 C15 C16 -83.9(13) . . . . ?
N1 C15 C16 C17 -3.3(17) . . . . ?
N1 C15 C16 C18 178.3(10) . . . . ?
C18 C16 C17 C17 -1.1(15) . . . 3_575 ?
C15 C16 C17 C17 -179.3(10) . . . 3_575 ?
C17 C16 C18 C18 2.7(19) . . . 3_575 ?
C15 C16 C18 C18 -178.9(13) . . . 3_575 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.083
