# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_exp_1169
_database_code_depnum_ccdc_archive 'CCDC 1447185'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Cd N8 O4'
_chemical_formula_weight         975.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8932(10)
_cell_length_b                   11.8369(5)
_cell_length_c                   15.1942(8)
_cell_angle_alpha                72.926(4)
_cell_angle_beta                 88.754(6)
_cell_angle_gamma                88.696(6)
_cell_volume                     1528.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.03(10)
_cell_measurement_reflns_used    2515
_cell_measurement_theta_min      3.9090
_cell_measurement_theta_max      70.5760

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.3300
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_min  0.85798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.03(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         10477
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  1.0000
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9989
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         67.06
_reflns_number_total             5457
_reflns_number_gt                4143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_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)+(0.1164P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5457
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1886
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
C1 C 0.5185(7) 0.7113(5) 0.0762(5) 0.0491(15) Uani 1 1 d . . .
H1 H 0.6179 0.7267 0.0571 0.059 Uiso 1 1 calc R . .
C2 C 0.4763(7) 0.5973(5) 0.1086(5) 0.0516(16) Uani 1 1 d . . .
H2 H 0.5475 0.5376 0.1114 0.062 Uiso 1 1 calc R . .
C3 C 0.3317(6) 0.5673(5) 0.1374(3) 0.0347(12) Uani 1 1 d . . .
C4 C 0.2333(7) 0.6635(5) 0.1339(4) 0.0434(13) Uani 1 1 d . . .
H4 H 0.1341 0.6507 0.1545 0.052 Uiso 1 1 calc R . .
C5 C 0.2852(7) 0.7751(5) 0.0999(4) 0.0422(14) Uani 1 1 d . . .
H5 H 0.2172 0.8368 0.0974 0.051 Uiso 1 1 calc R . .
C6 C 0.2802(6) 0.4445(4) 0.1685(3) 0.0319(11) Uani 1 1 d . . .
C7 C 0.3496(8) 0.3602(6) 0.1360(6) 0.064(2) Uani 1 1 d . . .
H7 H 0.4340 0.3800 0.0978 0.077 Uiso 1 1 calc R . .
C8 C 0.2978(8) 0.2474(6) 0.1585(5) 0.0598(19) Uani 1 1 d . . .
H8 H 0.3458 0.1933 0.1332 0.072 Uiso 1 1 calc R . .
C9 C 0.1771(6) 0.2111(4) 0.2171(3) 0.0301(11) Uani 1 1 d . . .
C10 C 0.1122(9) 0.2924(6) 0.2530(6) 0.068(2) Uani 1 1 d . . .
H10 H 0.0321 0.2702 0.2945 0.081 Uiso 1 1 calc R . .
C11 C 0.1612(8) 0.4079(6) 0.2299(5) 0.064(2) Uani 1 1 d . . .
H11 H 0.1136 0.4615 0.2559 0.077 Uiso 1 1 calc R . .
C12 C 0.1234(6) 0.0885(5) 0.2406(3) 0.0337(12) Uani 1 1 d . . .
C13 C 0.1267(6) -0.0052(5) 0.3192(4) 0.0362(12) Uani 1 1 d . . .
C14 C 0.0192(6) -0.0669(5) 0.2183(3) 0.0356(12) Uani 1 1 d . . .
H14 H -0.0289 -0.1148 0.1894 0.043 Uiso 1 1 calc R . .
C15 C 0.0216(6) 0.1119(5) 0.0805(3) 0.0385(13) Uani 1 1 d . . .
H15A H -0.0059 0.1925 0.0782 0.046 Uiso 1 1 calc R . .
H15B H -0.0645 0.0774 0.0606 0.046 Uiso 1 1 calc R . .
C16 C 0.1516(6) 0.1150(5) 0.0126(3) 0.0355(12) Uani 1 1 d . . .
C17 C 0.1866(7) -0.0117(5) 0.4102(4) 0.0418(13) Uani 1 1 d . . .
C18 C 0.1539(12) -0.1012(8) 0.4850(5) 0.093(3) Uani 1 1 d . . .
H18 H 0.0953 -0.1622 0.4785 0.111 Uiso 1 1 calc R . .
C19 C 0.2042(12) -0.1061(8) 0.5719(5) 0.095(3) Uani 1 1 d . . .
H19 H 0.1806 -0.1714 0.6214 0.114 Uiso 1 1 calc R . .
C20 C 0.2866(8) -0.0191(6) 0.5872(4) 0.0494(16) Uani 1 1 d . A .
C21 C 0.3245(11) 0.0682(7) 0.5111(5) 0.087(3) Uani 1 1 d . . .
H21 H 0.3837 0.1287 0.5182 0.104 Uiso 1 1 calc R . .
C22 C 0.2803(10) 0.0734(7) 0.4227(5) 0.083(3) Uani 1 1 d . . .
H22 H 0.3138 0.1338 0.3723 0.099 Uiso 1 1 calc R . .
C23 C 0.3348(8) -0.0211(5) 0.6794(4) 0.0501(16) Uani 1 1 d . . .
C24 C 0.3088(7) -0.1118(6) 0.7573(4) 0.0481(15) Uani 1 1 d . A .
H24 H 0.2613 -0.1792 0.7531 0.058 Uiso 1 1 calc R . .
C25 C 0.3526(7) -0.1051(5) 0.8434(4) 0.0423(14) Uani 1 1 d . . .
H25 H 0.3321 -0.1689 0.8947 0.051 Uiso 1 1 calc R A .
C26 C 0.388(3) 0.083(2) 0.7885(17) 0.051(6) Uani 0.34(3) 1 d P A 1
H26 H 0.3929 0.1550 0.8019 0.062 Uiso 0.34(3) 1 calc PR A 1
C27 C 0.348(3) 0.0875(19) 0.6998(15) 0.046(6) Uani 0.34(3) 1 d P A 1
H27 H 0.3312 0.1593 0.6552 0.055 Uiso 0.34(3) 1 calc PR A 1
C26' C 0.480(3) 0.0627(15) 0.7790(9) 0.085(8) Uani 0.66(3) 1 d P A 2
H26' H 0.5454 0.1198 0.7861 0.101 Uiso 0.66(3) 1 calc PR A 2
C27' C 0.450(4) 0.0604(16) 0.6909(9) 0.092(9) Uani 0.66(3) 1 d P A 2
H27' H 0.5004 0.1092 0.6402 0.110 Uiso 0.66(3) 1 calc PR A 2
Cd1 Cd 0.5000 0.0000 1.0000 0.0395(2) Uani 1 2 d S . .
N1 N 0.4243(5) 0.8037(4) 0.0702(3) 0.0372(11) Uani 1 1 d . . .
N2 N 0.4205(6) -0.0145(4) 0.8563(3) 0.0488(13) Uani 1 1 d . A .
N3 N 0.0534(5) 0.0452(4) 0.1764(3) 0.0324(10) Uani 1 1 d . . .
N4 N 0.0599(5) -0.1022(4) 0.3035(3) 0.0386(11) Uani 1 1 d . . .
O1 O 0.2669(5) 0.0494(3) 0.0448(3) 0.0442(10) Uani 1 1 d . . .
O2 O 0.1325(5) 0.1764(4) -0.0666(2) 0.0491(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.344(8) . ?
C1 C2 1.353(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(8) . ?
C3 C6 1.472(7) . ?
C4 C5 1.356(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.325(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(8) . ?
C6 C11 1.385(8) . ?
C7 C8 1.366(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.351(8) . ?
C9 C12 1.478(7) . ?
C10 C11 1.386(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.370(7) . ?
C12 N3 1.391(6) . ?
C13 N4 1.388(7) . ?
C13 C17 1.473(7) . ?
C14 N4 1.296(7) . ?
C14 N3 1.331(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.469(6) . ?
C15 C16 1.526(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O2 1.223(6) . ?
C16 O1 1.286(7) . ?
C17 C18 1.338(9) . ?
C17 C22 1.379(9) . ?
C18 C19 1.389(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.347(9) . ?
C20 C23 1.467(8) . ?
C21 C22 1.393(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.364(8) . ?
C23 C27 1.42(2) . ?
C23 C27' 1.469(17) . ?
C24 C25 1.398(7) . ?
C24 H24 0.9300 . ?
C25 N2 1.309(7) . ?
C25 H25 0.9300 . ?
C26 N2 1.33(2) . ?
C26 C27 1.39(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C26' N2 1.365(15) . ?
C26' C27' 1.381(18) . ?
C26' H26' 0.9300 . ?
C27' H27' 0.9300 . ?
Cd1 O1 2.285(4) 2_656 ?
Cd1 O1 2.285(4) 1_556 ?
Cd1 N1 2.361(4) 2_666 ?
Cd1 N1 2.361(4) 1_546 ?
Cd1 N2 2.363(5) . ?
Cd1 N2 2.363(5) 2_657 ?
N1 Cd1 2.361(4) 1_564 ?
O1 Cd1 2.285(4) 1_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 121.8(6) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 115.0(5) . . ?
C2 C3 C6 123.2(5) . . ?
C4 C3 C6 121.7(5) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 125.7(6) . . ?
N1 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C7 C6 C11 116.7(5) . . ?
C7 C6 C3 120.1(5) . . ?
C11 C6 C3 123.2(5) . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 116.7(5) . . ?
C10 C9 C12 122.0(5) . . ?
C8 C9 C12 121.3(5) . . ?
C9 C10 C11 122.0(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C10 120.8(6) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 N3 104.6(4) . . ?
C13 C12 C9 133.6(5) . . ?
N3 C12 C9 121.9(4) . . ?
C12 C13 N4 109.8(4) . . ?
C12 C13 C17 129.2(5) . . ?
N4 C13 C17 121.0(5) . . ?
N4 C14 N3 113.1(4) . . ?
N4 C14 H14 123.5 . . ?
N3 C14 H14 123.5 . . ?
N3 C15 C16 114.8(4) . . ?
N3 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N3 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
O2 C16 O1 127.5(6) . . ?
O2 C16 C15 116.4(5) . . ?
O1 C16 C15 116.1(4) . . ?
C18 C17 C22 116.5(6) . . ?
C18 C17 C13 121.7(6) . . ?
C22 C17 C13 121.8(5) . . ?
C17 C18 C19 122.4(7) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 122.2(7) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 115.1(6) . . ?
C21 C20 C23 122.2(6) . . ?
C19 C20 C23 122.6(6) . . ?
C20 C21 C22 123.9(7) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C17 C22 C21 119.6(7) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C27 111.2(11) . . ?
C24 C23 C20 124.3(6) . . ?
C27 C23 C20 118.8(10) . . ?
C24 C23 C27' 113.2(7) . . ?
C27 C23 C27' 39.2(9) . . ?
C20 C23 C27' 120.6(7) . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N2 C25 C24 124.0(5) . . ?
N2 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
N2 C26 C27 126(2) . . ?
N2 C26 H26 117.1 . . ?
C27 C26 H26 117.1 . . ?
C26 C27 C23 117.8(19) . . ?
C26 C27 H27 121.1 . . ?
C23 C27 H27 121.1 . . ?
N2 C26' C27' 123.5(12) . . ?
N2 C26' H26' 118.3 . . ?
C27' C26' H26' 118.3 . . ?
C26' C27' C23 118.2(12) . . ?
C26' C27' H27' 120.9 . . ?
C23 C27' H27' 120.9 . . ?
O1 Cd1 O1 180.000(1) 2_656 1_556 ?
O1 Cd1 N1 84.43(15) 2_656 2_666 ?
O1 Cd1 N1 95.57(15) 1_556 2_666 ?
O1 Cd1 N1 95.57(15) 2_656 1_546 ?
O1 Cd1 N1 84.43(15) 1_556 1_546 ?
N1 Cd1 N1 180.000(1) 2_666 1_546 ?
O1 Cd1 N2 85.30(17) 2_656 . ?
O1 Cd1 N2 94.70(17) 1_556 . ?
N1 Cd1 N2 90.38(15) 2_666 . ?
N1 Cd1 N2 89.62(15) 1_546 . ?
O1 Cd1 N2 94.70(17) 2_656 2_657 ?
O1 Cd1 N2 85.30(17) 1_556 2_657 ?
N1 Cd1 N2 89.62(15) 2_666 2_657 ?
N1 Cd1 N2 90.38(15) 1_546 2_657 ?
N2 Cd1 N2 180.000(1) . 2_657 ?
C5 N1 C1 114.8(5) . . ?
C5 N1 Cd1 123.4(4) . 1_564 ?
C1 N1 Cd1 121.5(4) . 1_564 ?
C25 N2 C26 110.2(12) . . ?
C25 N2 C26' 115.4(7) . . ?
C26 N2 C26' 37.6(9) . . ?
C25 N2 Cd1 125.3(4) . . ?
C26 N2 Cd1 120.0(11) . . ?
C26' N2 Cd1 117.3(7) . . ?
C14 N3 C12 107.3(4) . . ?
C14 N3 C15 126.6(4) . . ?
C12 N3 C15 126.1(4) . . ?
C14 N4 C13 105.2(4) . . ?
C16 O1 Cd1 140.7(3) . 1_554 ?

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
N1 C1 C2 C3 0.6(11) . . . . ?
C1 C2 C3 C4 -2.3(9) . . . . ?
C1 C2 C3 C6 176.7(6) . . . . ?
C2 C3 C4 C5 2.6(8) . . . . ?
C6 C3 C4 C5 -176.5(5) . . . . ?
C3 C4 C5 N1 -1.2(9) . . . . ?
C2 C3 C6 C7 -27.4(9) . . . . ?
C4 C3 C6 C7 151.6(6) . . . . ?
C2 C3 C6 C11 153.2(7) . . . . ?
C4 C3 C6 C11 -27.7(8) . . . . ?
C11 C6 C7 C8 4.1(11) . . . . ?
C3 C6 C7 C8 -175.3(7) . . . . ?
C6 C7 C8 C9 -2.3(13) . . . . ?
C7 C8 C9 C10 -0.8(11) . . . . ?
C7 C8 C9 C12 -179.8(7) . . . . ?
C8 C9 C10 C11 2.0(11) . . . . ?
C12 C9 C10 C11 -179.0(7) . . . . ?
C7 C6 C11 C10 -2.9(11) . . . . ?
C3 C6 C11 C10 176.5(7) . . . . ?
C9 C10 C11 C6 -0.1(13) . . . . ?
C10 C9 C12 C13 -69.2(9) . . . . ?
C8 C9 C12 C13 109.7(8) . . . . ?
C10 C9 C12 N3 111.6(7) . . . . ?
C8 C9 C12 N3 -69.4(8) . . . . ?
N3 C12 C13 N4 -0.4(6) . . . . ?
C9 C12 C13 N4 -179.7(6) . . . . ?
N3 C12 C13 C17 -179.5(6) . . . . ?
C9 C12 C13 C17 1.2(11) . . . . ?
N3 C15 C16 O2 -175.2(4) . . . . ?
N3 C15 C16 O1 7.1(6) . . . . ?
C12 C13 C17 C18 165.8(8) . . . . ?
N4 C13 C17 C18 -13.2(11) . . . . ?
C12 C13 C17 C22 -14.9(11) . . . . ?
N4 C13 C17 C22 166.1(7) . . . . ?
C22 C17 C18 C19 3.3(15) . . . . ?
C13 C17 C18 C19 -177.3(9) . . . . ?
C17 C18 C19 C20 1.8(18) . . . . ?
C18 C19 C20 C21 -4.3(16) . . . . ?
C18 C19 C20 C23 177.3(9) . . . . ?
C19 C20 C21 C22 1.9(15) . . . . ?
C23 C20 C21 C22 -179.7(9) . . . . ?
C18 C17 C22 C21 -5.6(14) . . . . ?
C13 C17 C22 C21 175.0(8) . . . . ?
C20 C21 C22 C17 3.1(16) . . . . ?
C21 C20 C23 C24 -174.9(8) . . . . ?
C19 C20 C23 C24 3.4(13) . . . . ?
C21 C20 C23 C27 34.0(17) . . . . ?
C19 C20 C23 C27 -147.8(16) . . . . ?
C21 C20 C23 C27' -11.4(19) . . . . ?
C19 C20 C23 C27' 166.8(17) . . . . ?
C27 C23 C24 C25 -24.1(15) . . . . ?
C20 C23 C24 C25 -177.2(6) . . . . ?
C27' C23 C24 C25 18.3(17) . . . . ?
C23 C24 C25 N2 -0.3(11) . . . . ?
N2 C26 C27 C23 3(3) . . . . ?
C24 C23 C27 C26 23(2) . . . . ?
C20 C23 C27 C26 177.4(14) . . . . ?
C27' C23 C27 C26 -78(2) . . . . ?
N2 C26' C27' C23 7(3) . . . . ?
C24 C23 C27' C26' -21(2) . . . . ?
C27 C23 C27' C26' 75(2) . . . . ?
C20 C23 C27' C26' 173.9(13) . . . . ?
C4 C5 N1 C1 -0.6(8) . . . . ?
C4 C5 N1 Cd1 174.4(4) . . . 1_564 ?
C2 C1 N1 C5 1.0(9) . . . . ?
C2 C1 N1 Cd1 -174.2(5) . . . 1_564 ?
C24 C25 N2 C26 25.2(16) . . . . ?
C24 C25 N2 C26' -15.4(18) . . . . ?
C24 C25 N2 Cd1 -179.0(5) . . . . ?
C27 C26 N2 C25 -26(3) . . . . ?
C27 C26 N2 C26' 79(3) . . . . ?
C27 C26 N2 Cd1 176.3(15) . . . . ?
C27' C26' N2 C25 12(3) . . . . ?
C27' C26' N2 C26 -79(3) . . . . ?
C27' C26' N2 Cd1 176.7(15) . . . . ?
O1 Cd1 N2 C25 100.2(5) 2_656 . . . ?
O1 Cd1 N2 C25 -79.8(5) 1_556 . . . ?
N1 Cd1 N2 C25 -175.5(5) 2_666 . . . ?
N1 Cd1 N2 C25 4.5(5) 1_546 . . . ?
N2 Cd1 N2 C25 -25(100) 2_657 . . . ?
O1 Cd1 N2 C26 -106.2(15) 2_656 . . . ?
O1 Cd1 N2 C26 73.8(15) 1_556 . . . ?
N1 Cd1 N2 C26 -21.8(15) 2_666 . . . ?
N1 Cd1 N2 C26 158.2(15) 1_546 . . . ?
N2 Cd1 N2 C26 129(100) 2_657 . . . ?
O1 Cd1 N2 C26' -63.1(15) 2_656 . . . ?
O1 Cd1 N2 C26' 116.9(15) 1_556 . . . ?
N1 Cd1 N2 C26' 21.2(15) 2_666 . . . ?
N1 Cd1 N2 C26' -158.8(15) 1_546 . . . ?
N2 Cd1 N2 C26' 172(100) 2_657 . . . ?
N4 C14 N3 C12 -0.3(7) . . . . ?
N4 C14 N3 C15 -179.5(5) . . . . ?
C13 C12 N3 C14 0.4(6) . . . . ?
C9 C12 N3 C14 179.8(5) . . . . ?
C13 C12 N3 C15 179.6(5) . . . . ?
C9 C12 N3 C15 -1.0(8) . . . . ?
C16 C15 N3 C14 -96.0(6) . . . . ?
C16 C15 N3 C12 85.0(7) . . . . ?
N3 C14 N4 C13 0.0(7) . . . . ?
C12 C13 N4 C14 0.3(7) . . . . ?
C17 C13 N4 C14 179.5(5) . . . . ?
O2 C16 O1 Cd1 3.4(9) . . . 1_554 ?
C15 C16 O1 Cd1 -179.2(3) . . . 1_554 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.500 0.498 624 215 ' '

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.107
