# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-sr
_database_code_depnum_ccdc_archive 'CCDC 1017377'
_audit_update_record             
;
2014-07-31 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H92 Cd3 N8 O23'
_chemical_formula_weight         1966.90

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

_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                   31.136(9)
_cell_length_b                   20.048(6)
_cell_length_c                   15.849(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.347(5)
_cell_angle_gamma                90.00
_cell_volume                     9390(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      25.17

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4016
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'Bruker Apex II CCD diffractometer '
_diffrn_measurement_method       'Mode of intensity measurement and scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23749
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.17
_reflns_number_total             8371
_reflns_number_gt                4758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1738P)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     SHELXL
_refine_ls_extinction_coef       0.00010(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8371
_refine_ls_number_parameters     499
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2854
_refine_ls_wR_factor_gt          0.2592
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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 0.23369(2) 0.07571(4) -0.04346(5) 0.0517(3) Uani 1 1 d . . .
Cd2 Cd 0.2500 0.2500 0.0000 0.0383(3) Uani 1 2 d S . .
N1 N 0.2434(4) -0.0356(4) -0.0758(8) 0.085(3) Uani 1 1 d . . .
N2 N 0.1910(4) 0.0489(5) -0.1935(7) 0.092(4) Uani 1 1 d . . .
N3 N 0.5848(8) 0.0406(9) 0.491(2) 0.185(11) Uani 1 1 d . . .
C1 C 0.4579(3) 0.1915(6) 0.5989(7) 0.058(3) Uani 1 1 d . . .
C2 C 0.4373(3) 0.1503(5) 0.5161(6) 0.053(2) Uani 1 1 d . . .
H2A H 0.4187 0.1152 0.5267 0.064 Uiso 1 1 d R . .
H2B H 0.4610 0.1307 0.4973 0.064 Uiso 1 1 d R . .
C3 C 0.4202(3) 0.2251(5) 0.6249(7) 0.060(3) Uani 1 1 d . . .
H3A H 0.4045 0.2568 0.5805 0.072 Uiso 1 1 d R . .
H3B H 0.4322 0.2479 0.6807 0.072 Uiso 1 1 d R . .
C4 C 0.4837(4) 0.1440(5) 0.6718(6) 0.057(3) Uani 1 1 d . . .
H4A H 0.5115 0.1304 0.6628 0.068 Uiso 1 1 d R . .
H4B H 0.4661 0.1050 0.6732 0.068 Uiso 1 1 d R . .
C5 C 0.4897(4) 0.2475(4) 0.5836(7) 0.055(2) Uani 1 1 d . . .
H5A H 0.5052 0.2703 0.6379 0.066 Uiso 1 1 d R . .
H5B H 0.4720 0.2792 0.5416 0.066 Uiso 1 1 d R . .
C6 C 0.3836(4) 0.1712(5) 0.3732(7) 0.060(3) Uani 1 1 d . . .
C7 C 0.3564(5) 0.2169(6) 0.3110(7) 0.080(4) Uani 1 1 d . . .
H7A H 0.3589 0.2622 0.3240 0.096 Uiso 1 1 calc R . .
C8 C 0.3276(4) 0.1965(5) 0.2347(7) 0.069(3) Uani 1 1 d . . .
H8A H 0.3097 0.2280 0.1963 0.083 Uiso 1 1 calc R . .
C9 C 0.3229(4) 0.1304(5) 0.2101(6) 0.060(3) Uani 1 1 d . . .
C10 C 0.3486(5) 0.0819(6) 0.2687(9) 0.078(4) Uani 1 1 d . . .
H10A H 0.3462 0.0370 0.2533 0.094 Uiso 1 1 calc R . .
C11 C 0.3776(4) 0.1029(6) 0.3504(8) 0.073(3) Uani 1 1 d . . .
H11A H 0.3935 0.0712 0.3911 0.088 Uiso 1 1 calc R . .
C12 C 0.2926(3) 0.1066(5) 0.1229(7) 0.054(2) Uani 1 1 d . . .
C13 C 0.3660(4) 0.1774(6) 0.6884(7) 0.069(3) Uani 1 1 d . . .
C14 C 0.3441(4) 0.1197(6) 0.6977(7) 0.070(3) Uani 1 1 d . . .
H14A H 0.3473 0.0812 0.6675 0.084 Uiso 1 1 calc R . .
C15 C 0.3170(4) 0.1194(6) 0.7529(8) 0.075(3) Uani 1 1 d . . .
H15A H 0.3019 0.0805 0.7587 0.090 Uiso 1 1 calc R . .
C16 C 0.3124(4) 0.1745(5) 0.7982(8) 0.063(3) Uani 1 1 d . . .
C17 C 0.3345(4) 0.2329(5) 0.7879(8) 0.066(3) Uani 1 1 d . . .
H17A H 0.3325 0.2708 0.8204 0.079 Uiso 1 1 calc R . .
C18 C 0.3592(4) 0.2346(5) 0.7297(8) 0.067(3) Uani 1 1 d . . .
H18A H 0.3714 0.2747 0.7184 0.080 Uiso 1 1 calc R . .
C19 C 0.2864(4) 0.1725(6) 0.8633(8) 0.069(3) Uani 1 1 d . . .
C20 C 0.5531(4) 0.2522(5) 0.5291(8) 0.064(3) Uani 1 1 d . . .
C21 C 0.5626(4) 0.3171(6) 0.5527(8) 0.068(3) Uani 1 1 d . . .
H21A H 0.5453 0.3401 0.5815 0.082 Uiso 1 1 calc R . .
C22 C 0.5975(4) 0.3486(6) 0.5340(8) 0.067(3) Uani 1 1 d . . .
H22A H 0.6039 0.3929 0.5508 0.080 Uiso 1 1 calc R . .
C23 C 0.6237(3) 0.3152(5) 0.4902(6) 0.050(2) Uani 1 1 d . . .
C24 C 0.6125(4) 0.2514(5) 0.4664(8) 0.068(3) Uani 1 1 d . . .
H24A H 0.6291 0.2280 0.4366 0.082 Uiso 1 1 calc R . .
C25 C 0.5771(4) 0.2199(6) 0.4848(9) 0.077(4) Uani 1 1 d . . .
H25A H 0.5698 0.1761 0.4665 0.092 Uiso 1 1 calc R . .
C26 C 0.6622(3) 0.3483(5) 0.4733(6) 0.049(2) Uani 1 1 d . . .
C27 C 0.2631(6) -0.0811(7) -0.0177(10) 0.138(9) Uani 1 1 d . . .
H27A H 0.2719 -0.0675 0.0414 0.165 Uiso 1 1 calc R . .
C28 C 0.2719(8) -0.1406(10) -0.0302(14) 0.165(9) Uani 1 1 d U . .
H28A H 0.2862 -0.1687 0.0171 0.198 Uiso 1 1 calc R . .
C29 C 0.2587(6) -0.1646(9) -0.1239(15) 0.132(6) Uani 1 1 d U . .
H29A H 0.2659 -0.2070 -0.1391 0.158 Uiso 1 1 calc R . .
C30 C 0.2355(6) -0.1203(8) -0.1849(13) 0.111(5) Uani 1 1 d . . .
H30A H 0.2239 -0.1325 -0.2444 0.134 Uiso 1 1 calc R . .
C31 C 0.2289(5) -0.0566(7) -0.1584(11) 0.088(4) Uani 1 1 d . . .
C32 C 0.2016(5) -0.0051(8) -0.2269(10) 0.095(4) Uani 1 1 d . . .
C33 C 0.1898(8) -0.0178(10) -0.3207(11) 0.150(8) Uani 1 1 d . . .
H33A H 0.1988 -0.0564 -0.3431 0.180 Uiso 1 1 calc R . .
C34 C 0.1649(11) 0.0298(12) -0.3739(13) 0.233(16) Uani 1 1 d . . .
H34A H 0.1565 0.0243 -0.4353 0.280 Uiso 1 1 calc R . .
C35 C 0.1518(11) 0.0850(10) -0.3404(12) 0.207(14) Uani 1 1 d . . .
H35A H 0.1331 0.1162 -0.3779 0.248 Uiso 1 1 calc R . .
C36 C 0.1665(7) 0.0946(8) -0.2505(10) 0.126(7) Uani 1 1 d . . .
H36A H 0.1592 0.1343 -0.2278 0.151 Uiso 1 1 calc R . .
C37 C 0.5638(9) 0.0499(12) 0.5662(18) 0.202(14) Uani 1 1 d . . .
H37A H 0.5314 0.0470 0.5442 0.303 Uiso 1 1 d R . .
H37B H 0.5754 0.0158 0.6099 0.303 Uiso 1 1 d R . .
H37C H 0.5724 0.0929 0.5928 0.303 Uiso 1 1 d R . .
C38 C 0.6307(7) 0.0435(13) 0.499(2) 0.215(14) Uani 1 1 d . . .
H38A H 0.6341 0.0365 0.4414 0.323 Uiso 1 1 d R . .
H38B H 0.6433 0.0861 0.5217 0.323 Uiso 1 1 d R . .
H38C H 0.6463 0.0089 0.5387 0.323 Uiso 1 1 d R . .
C39 C 0.5525(12) 0.0381(12) 0.417(3) 0.187(13) Uani 1 1 d . . .
C40 C 0.5718(12) 0.0359(9) 0.326(3) 0.27(2) Uani 1 1 d . . .
H40A H 0.5469 0.0338 0.2714 0.405 Uiso 1 1 d R . .
H40B H 0.5892 0.0754 0.3255 0.405 Uiso 1 1 d R . .
H40C H 0.5906 -0.0027 0.3301 0.405 Uiso 1 1 d R . .
O1 O 0.5000 0.1835(5) 0.7500 0.072(3) Uani 1 2 d S . .
O2 O 0.4111(2) 0.1962(4) 0.4466(4) 0.067(2) Uani 1 1 d . . .
O3 O 0.3905(3) 0.1731(4) 0.6308(5) 0.078(2) Uani 1 1 d . . .
O4 O 0.5199(3) 0.2161(4) 0.5465(6) 0.075(2) Uani 1 1 d . . .
O5 O 0.2735(3) 0.1497(4) 0.0686(5) 0.082(3) Uani 1 1 d . . .
O6 O 0.2855(3) 0.0464(4) 0.1051(5) 0.076(2) Uani 1 1 d . . .
O7 O 0.2762(3) 0.1184(5) 0.8816(7) 0.105(3) Uani 1 1 d . . .
O8 O 0.2768(3) 0.2277(4) 0.8926(5) 0.067(2) Uani 1 1 d . . .
O9 O 0.6701(3) 0.4095(3) 0.4952(5) 0.067(2) Uani 1 1 d . . .
O10 O 0.6857(2) 0.3165(3) 0.4345(4) 0.0534(16) Uani 1 1 d . . .
O11 O 0.5101(6) 0.0434(10) 0.394(2) 0.288(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.211(8) 1_554 ?
Cd1 O9 2.268(7) 8_455 ?
Cd1 N1 2.330(9) . ?
Cd1 O5 2.347(7) . ?
Cd1 N2 2.392(11) . ?
Cd1 O6 2.469(7) . ?
Cd1 O10 2.587(6) 8_455 ?
Cd2 O8 2.166(7) 1_554 ?
Cd2 O8 2.166(7) 7_556 ?
Cd2 O5 2.293(8) . ?
Cd2 O5 2.293(8) 7 ?
Cd2 O10 2.356(6) 2_655 ?
Cd2 O10 2.356(6) 8_455 ?
N1 C27 1.305(16) . ?
N1 C31 1.312(17) . ?
N2 C32 1.291(17) . ?
N2 C36 1.341(18) . ?
N3 C39 1.28(4) . ?
N3 C38 1.40(3) . ?
N3 C37 1.54(3) . ?
C1 C2 1.512(13) . ?
C1 C4 1.517(14) . ?
C1 C3 1.520(13) . ?
C1 C5 1.563(13) . ?
C2 O2 1.470(12) . ?
C2 H2A 0.9601 . ?
C2 H2B 0.9601 . ?
C3 O3 1.416(12) . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9601 . ?
C4 O1 1.423(11) . ?
C4 H4A 0.9598 . ?
C4 H4B 0.9599 . ?
C5 O4 1.405(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 O2 1.307(12) . ?
C6 C11 1.413(14) . ?
C6 C7 1.414(15) . ?
C7 C8 1.324(15) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(15) . ?
C8 H8A 0.9300 . ?
C9 C10 1.407(16) . ?
C9 C12 1.486(14) . ?
C10 C11 1.389(17) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 O5 1.232(12) . ?
C12 O6 1.243(12) . ?
C13 O3 1.366(12) . ?
C13 C18 1.369(14) . ?
C13 C14 1.374(15) . ?
C14 C15 1.391(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.350(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.392(14) . ?
C16 C19 1.500(14) . ?
C17 C18 1.375(14) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 O7 1.191(13) . ?
C19 O8 1.271(12) . ?
C20 C25 1.341(14) . ?
C20 C21 1.360(14) . ?
C20 O4 1.361(12) . ?
C21 C22 1.368(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.396(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.347(13) . ?
C23 C26 1.467(13) . ?
C24 C25 1.379(14) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 O10 1.268(10) . ?
C26 O9 1.278(11) . ?
C27 C28 1.25(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.49(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.34(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.380(19) . ?
C30 H30A 0.9300 . ?
C31 C32 1.55(2) . ?
C32 C33 1.44(2) . ?
C33 C34 1.35(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.35(2) . ?
C34 H34A 0.9300 . ?
C35 C36 1.37(2) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9602 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9599 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O11 1.26(3) . ?
C39 C40 1.73(4) . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9601 . ?
C40 H40C 0.9601 . ?
O1 C4 1.423(11) 2_656 ?
O7 Cd1 2.211(8) 1_556 ?
O8 Cd2 2.166(7) 1_556 ?
O9 Cd1 2.268(7) 8_556 ?
O10 Cd2 2.356(6) 2_655 ?
O10 Cd1 2.587(6) 8_556 ?

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
O7 Cd1 O9 144.7(3) 1_554 8_455 ?
O7 Cd1 N1 96.4(4) 1_554 . ?
O9 Cd1 N1 111.6(3) 8_455 . ?
O7 Cd1 O5 84.2(4) 1_554 . ?
O9 Cd1 O5 90.6(3) 8_455 . ?
N1 Cd1 O5 134.3(4) . . ?
O7 Cd1 N2 78.0(4) 1_554 . ?
O9 Cd1 N2 92.3(4) 8_455 . ?
N1 Cd1 N2 68.7(4) . . ?
O5 Cd1 N2 152.9(3) . . ?
O7 Cd1 O6 106.4(4) 1_554 . ?
O9 Cd1 O6 97.9(3) 8_455 . ?
N1 Cd1 O6 83.8(4) . . ?
O5 Cd1 O6 53.0(2) . . ?
N2 Cd1 O6 152.4(3) . . ?
O7 Cd1 O10 91.3(3) 1_554 8_455 ?
O9 Cd1 O10 54.0(2) 8_455 8_455 ?
N1 Cd1 O10 151.5(3) . 8_455 ?
O5 Cd1 O10 73.7(2) . 8_455 ?
N2 Cd1 O10 86.4(3) . 8_455 ?
O6 Cd1 O10 120.2(2) . 8_455 ?
O8 Cd2 O8 180.0(3) 1_554 7_556 ?
O8 Cd2 O5 92.7(3) 1_554 . ?
O8 Cd2 O5 87.3(3) 7_556 . ?
O8 Cd2 O5 87.3(3) 1_554 7 ?
O8 Cd2 O5 92.7(3) 7_556 7 ?
O5 Cd2 O5 180.0(5) . 7 ?
O8 Cd2 O10 88.8(3) 1_554 2_655 ?
O8 Cd2 O10 91.2(3) 7_556 2_655 ?
O5 Cd2 O10 100.8(3) . 2_655 ?
O5 Cd2 O10 79.2(3) 7 2_655 ?
O8 Cd2 O10 91.2(3) 1_554 8_455 ?
O8 Cd2 O10 88.8(3) 7_556 8_455 ?
O5 Cd2 O10 79.2(3) . 8_455 ?
O5 Cd2 O10 100.8(3) 7 8_455 ?
O10 Cd2 O10 180.0(3) 2_655 8_455 ?
C27 N1 C31 114.6(11) . . ?
C27 N1 Cd1 125.4(9) . . ?
C31 N1 Cd1 120.0(10) . . ?
C32 N2 C36 117.4(13) . . ?
C32 N2 Cd1 117.5(10) . . ?
C36 N2 Cd1 122.4(8) . . ?
C39 N3 C38 125(3) . . ?
C39 N3 C37 108(2) . . ?
C38 N3 C37 126(3) . . ?
C2 C1 C4 107.2(9) . . ?
C2 C1 C3 109.0(8) . . ?
C4 C1 C3 109.9(8) . . ?
C2 C1 C5 112.0(8) . . ?
C4 C1 C5 111.1(8) . . ?
C3 C1 C5 107.6(8) . . ?
O2 C2 C1 107.0(8) . . ?
O2 C2 H2A 111.4 . . ?
C1 C2 H2A 111.3 . . ?
O2 C2 H2B 108.9 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.6 . . ?
O3 C3 C1 105.5(8) . . ?
O3 C3 H3A 109.9 . . ?
C1 C3 H3A 110.8 . . ?
O3 C3 H3B 111.2 . . ?
C1 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
O1 C4 C1 105.8(8) . . ?
O1 C4 H4A 101.3 . . ?
C1 C4 H4A 110.6 . . ?
O1 C4 H4B 118.8 . . ?
C1 C4 H4B 111.1 . . ?
H4A C4 H4B 108.8 . . ?
O4 C5 C1 106.4(7) . . ?
O4 C5 H5A 112.0 . . ?
C1 C5 H5A 111.5 . . ?
O4 C5 H5B 108.6 . . ?
C1 C5 H5B 109.4 . . ?
H5A C5 H5B 108.8 . . ?
O2 C6 C11 126.5(10) . . ?
O2 C6 C7 116.9(9) . . ?
C11 C6 C7 116.5(10) . . ?
C8 C7 C6 121.5(11) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C7 C8 C9 122.4(11) . . ?
C7 C8 H8A 118.8 . . ?
C9 C8 H8A 118.8 . . ?
C8 C9 C10 119.4(10) . . ?
C8 C9 C12 123.5(10) . . ?
C10 C9 C12 117.1(10) . . ?
C11 C10 C9 118.2(10) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C6 121.8(11) . . ?
C10 C11 H11A 119.1 . . ?
C6 C11 H11A 119.1 . . ?
O5 C12 O6 120.7(10) . . ?
O5 C12 C9 116.7(9) . . ?
O6 C12 C9 122.6(10) . . ?
O3 C13 C18 125.1(10) . . ?
O3 C13 C14 114.9(10) . . ?
C18 C13 C14 119.8(9) . . ?
C13 C14 C15 119.4(10) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 121.1(11) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 119.1(10) . . ?
C15 C16 C19 120.9(10) . . ?
C17 C16 C19 119.8(9) . . ?
C18 C17 C16 120.1(10) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C13 C18 C17 120.2(10) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
O7 C19 O8 126.3(10) . . ?
O7 C19 C16 115.8(10) . . ?
O8 C19 C16 117.9(10) . . ?
C25 C20 C21 119.9(10) . . ?
C25 C20 O4 115.7(9) . . ?
C21 C20 O4 124.4(9) . . ?
C20 C21 C22 120.0(10) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 121.0(10) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 117.0(9) . . ?
C24 C23 C26 122.2(9) . . ?
C22 C23 C26 120.8(9) . . ?
C23 C24 C25 121.9(10) . . ?
C23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
C20 C25 C24 120.2(10) . . ?
C20 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
O10 C26 O9 121.5(9) . . ?
O10 C26 C23 119.4(9) . . ?
O9 C26 C23 119.0(8) . . ?
C28 C27 N1 129.2(16) . . ?
C28 C27 H27A 115.4 . . ?
N1 C27 H27A 115.4 . . ?
C27 C28 C29 117.2(18) . . ?
C27 C28 H28A 121.4 . . ?
C29 C28 H28A 121.4 . . ?
C30 C29 C28 115.0(17) . . ?
C30 C29 H29A 122.5 . . ?
C28 C29 H29A 122.5 . . ?
C29 C30 C31 119.3(18) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
N1 C31 C30 124.4(16) . . ?
N1 C31 C32 115.2(11) . . ?
C30 C31 C32 120.4(15) . . ?
N2 C32 C33 123.9(16) . . ?
N2 C32 C31 115.3(13) . . ?
C33 C32 C31 120.8(15) . . ?
C34 C33 C32 115.6(17) . . ?
C34 C33 H33A 122.2 . . ?
C32 C33 H33A 122.2 . . ?
C35 C34 C33 121.5(18) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C34 C35 C36 118.9(19) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
N2 C36 C35 122.6(15) . . ?
N2 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
N3 C37 H37A 111.3 . . ?
N3 C37 H37B 108.4 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 108.7 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 108.6 . . ?
N3 C38 H38B 111.0 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 108.8 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O11 C39 N3 135(4) . . ?
O11 C39 C40 112(4) . . ?
N3 C39 C40 113(3) . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 108.8 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 O1 C4 112.4(11) 2_656 . ?
C6 O2 C2 118.8(8) . . ?
C13 O3 C3 120.8(8) . . ?
C20 O4 C5 119.9(8) . . ?
C12 O5 Cd2 163.3(7) . . ?
C12 O5 Cd1 96.2(6) . . ?
Cd2 O5 Cd1 100.5(3) . . ?
C12 O6 Cd1 90.1(6) . . ?
C19 O7 Cd1 137.2(8) . 1_556 ?
C19 O8 Cd2 131.3(7) . 1_556 ?
C26 O9 Cd1 99.4(6) . 8_556 ?
C26 O10 Cd2 127.7(6) . 2_655 ?
C26 O10 Cd1 84.9(6) . 8_556 ?
Cd2 O10 Cd1 92.2(2) 2_655 8_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.653
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.184
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.004 1247 692 ' '
2 0.500 0.500 0.090 1247 692 ' '
_platon_squeeze_details          
;
;
