# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_MOF1
_database_code_depnum_ccdc_archive 'CCDC 993259'
_audit_update_record             
;
2014-03-24 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H116 Cd2 N24 O25'
_chemical_formula_weight         2062.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   30.664(5)
_cell_length_b                   17.225(5)
_cell_length_c                   27.371(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.900(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     13904(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.332
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23752
_diffrn_reflns_av_unetI/netI     0.1736
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.369
_diffrn_reflns_theta_max         23.185
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.757
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.757
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.757
_reflns_number_total             9511
_reflns_number_gt                3623
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9511
_refine_ls_number_parameters     232
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.178
_refine_ls_shift/su_mean         0.009

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.37079(2) 0.76297(3) 0.14349(2) 0.0801(3) Uani 1 1 d . . . . .
C1 C 0.28802(19) 0.9509(3) 0.2270(2) 0.126(3) Uani 1 1 d G U . . .
N1 N 0.26840(15) 0.9262(3) 0.1792(2) 0.112(2) Uani 1 1 d G . . A .
C2 C 0.29248(17) 0.8837(3) 0.15426(17) 0.100(3) Uani 1 1 d G . . A .
N2 N 0.33618(16) 0.8660(2) 0.1771(2) 0.0825(19) Uani 1 1 d G . . A .
C3 C 0.35581(14) 0.8906(3) 0.2249(2) 0.104(3) Uani 1 1 d G . . A .
N3 N 0.33172(19) 0.9331(3) 0.24982(18) 0.123(3) Uani 1 1 d G . . A .
C4A C 0.2309(4) 0.8794(6) 0.0732(4) 0.116(3) Uiso 0.5 1 d G . P A 1
C5A C 0.2086(4) 0.9526(5) 0.0787(4) 0.188(6) Uiso 0.8 1 d G . P A 1
H5AA H 0.2196 0.9843 0.1069 0.226 Uiso 0.8 1 calc R U P A 1
C6A C 0.1694(4) 0.9735(5) 0.0391(5) 0.162(6) Uiso 0.7 1 d G . P A 1
H6AA H 0.1554 1.0211 0.0400 0.194 Uiso 0.7 1 calc R U P A 1
C7A C 0.1516(3) 0.9211(6) -0.0020(5) 0.119(5) Uiso 0.6 1 d G . P A 1
H7AA H 0.1260 0.9347 -0.0278 0.143 Uiso 0.6 1 calc R U P A 1
C8A C 0.1730(3) 0.8479(6) -0.0035(4) 0.102(3) Uiso 0.5 1 d G . P A 1
C9A C 0.2123(3) 0.8271(6) 0.0361(4) 0.038(3) Uiso 0.5 1 d G . P A 1
H9AA H 0.2250 0.7780 0.0365 0.046 Uiso 0.5 1 calc R U P A 1
C4B C 0.2294(5) 0.8793(8) 0.0730(6) 0.116(3) Uiso 0.5 1 d G . P A 2
C5B C 0.1946(7) 0.9119(11) 0.0941(8) 0.130(16) Uiso 0.2 1 d G . P A 2
H5BA H 0.2023 0.9298 0.1274 0.156 Uiso 0.2 1 calc R U P A 2
C6B C 0.1478(7) 0.9165(12) 0.0629(9) 0.199(16) Uiso 0.3 1 d G . P A 2
H6BA H 0.1256 0.9373 0.0764 0.239 Uiso 0.3 1 calc R U P A 2
C7B C 0.1357(6) 0.8885(10) 0.0107(8) 0.165(11) Uiso 0.4 1 d G . P A 2
H7BA H 0.1067 0.8924 -0.0111 0.198 Uiso 0.4 1 calc R U P A 2
C8B C 0.1748(5) 0.8524(7) -0.0047(5) 0.102(3) Uiso 0.5 1 d G . P A 2
C9B C 0.2173(5) 0.8513(7) 0.0207(6) 0.097(6) Uiso 0.5 1 d G . P A 2
H9BA H 0.2394 0.8332 0.0061 0.117 Uiso 0.5 1 calc R U P A 2
C10 C 0.1577(3) 0.8018(5) -0.0520(4) 0.093(3) Uani 1 1 d . . . . .
C11A C 0.2228(4) 1.0364(8) 0.2324(5) 0.107(6) Uiso 0.5 1 d G . P B 1
C12A C 0.1891(5) 1.0014(7) 0.1926(5) 0.147(7) Uiso 0.5 1 d G . P B 1
H12A H 0.1970 0.9618 0.1734 0.177 Uiso 0.5 1 calc R U P B 1
C13A C 0.1435(5) 1.0265(8) 0.1819(5) 0.139(7) Uiso 0.5 1 d G . P B 1
H13A H 0.1214 1.0035 0.1557 0.167 Uiso 0.5 1 calc R U P B 1
C14A C 0.1316(4) 1.0867(9) 0.2110(6) 0.163(8) Uiso 0.5 1 d G . P B 1
H14A H 0.1017 1.1032 0.2040 0.196 Uiso 0.5 1 calc R U P B 1
C15A C 0.1653(5) 1.1218(8) 0.2508(6) 0.096(3) Uiso 0.3 1 d G . P B 1
C16A C 0.2109(5) 1.0966(8) 0.2615(6) 0.068(3) Uiso 0.3 1 d G . P B 1
H16A H 0.2330 1.1197 0.2877 0.081 Uiso 0.3 1 calc R U P B 1
C11B C 0.2178(3) 0.9965(5) 0.2491(4) 0.055(4) Uiso 0.5 1 d G . P B 2
C12B C 0.1824(4) 0.9577(6) 0.2132(4) 0.122(6) Uiso 0.5 1 d G . P B 2
H12B H 0.1889 0.9153 0.1953 0.146 Uiso 0.5 1 calc R U P B 2
C13B C 0.1370(4) 0.9834(7) 0.2044(5) 0.157(8) Uiso 0.5 1 d G . P B 2
H13B H 0.1138 0.9579 0.1808 0.189 Uiso 0.5 1 calc R U P B 2
C14B C 0.1271(3) 1.0479(6) 0.2316(4) 0.103(6) Uiso 0.5 1 d G . P B 2
H14B H 0.0973 1.0648 0.2259 0.124 Uiso 0.5 1 calc R U P B 2
C15B C 0.1625(3) 1.0867(4) 0.2675(3) 0.096(3) Uiso 0.7 1 d G . P B 2
C16B C 0.2078(3) 1.0610(4) 0.2763(3) 0.068(3) Uiso 0.7 1 d G . P B 2
H16B H 0.2311 1.0864 0.2999 0.081 Uiso 0.7 1 calc R U P B 2
C17 C 0.1544(4) 1.1599(5) 0.2962(4) 0.112(3) Uani 1 1 d . . . . .
C18A C 0.4315(3) 0.9132(6) 0.2888(4) 0.078(5) Uiso 0.5 1 d G . P A 1
C19A C 0.4239(3) 0.9713(6) 0.3201(4) 0.105(6) Uiso 0.5 1 d G . P A 1
H19A H 0.3956 0.9950 0.3132 0.126 Uiso 0.5 1 calc R U P A 1
C20A C 0.4582(4) 0.9942(6) 0.3616(4) 0.100(6) Uiso 0.4 1 d G . P A 1
H20A H 0.4531 1.0334 0.3827 0.120 Uiso 0.4 1 calc R U P A 1
C21A C 0.5001(4) 0.9591(6) 0.3717(4) 0.094(5) Uiso 0.5 1 d G . P A 1
H21A H 0.5233 0.9747 0.3998 0.112 Uiso 0.5 1 calc R U P A 1
C22A C 0.5077(3) 0.9011(6) 0.3404(4) 0.088(6) Uiso 0.5 1 d G . P A 1
C23A C 0.4734(3) 0.8781(5) 0.2989(4) 0.054(4) Uiso 0.5 1 d G . P A 1
H23A H 0.4785 0.8389 0.2778 0.065 Uiso 0.5 1 calc R U P A 1
C18B C 0.4253(3) 0.8799(6) 0.2971(3) 0.067(4) Uiso 0.5 1 d G . P A 2
C19B C 0.4134(3) 0.9296(6) 0.3359(4) 0.074(4) Uiso 0.5 1 d G . P A 2
H19B H 0.3842 0.9481 0.3322 0.089 Uiso 0.5 1 calc R U P A 2
C20B C 0.4510(3) 0.9473(5) 0.3804(3) 0.117(5) Uiso 0.6 1 d G . P A 2
H20B H 0.4452 0.9819 0.4040 0.140 Uiso 0.6 1 calc R U P A 2
C21B C 0.4922(3) 0.9188(6) 0.3903(3) 0.079(4) Uiso 0.5 1 d G . P A 2
H21B H 0.5141 0.9288 0.4206 0.095 Uiso 0.5 1 calc R U P A 2
C22B C 0.5012(3) 0.8716(5) 0.3514(4) 0.057(4) Uiso 0.5 1 d G . P A 2
C23B C 0.4675(3) 0.8470(5) 0.3090(4) 0.069(5) Uiso 0.5 1 d G . P A 2
H23B H 0.4737 0.8078 0.2885 0.082 Uiso 0.5 1 calc R U P A 2
C24 C 0.5514(3) 0.8474(6) 0.3545(4) 0.112(3) Uani 1 1 d . . . . .
N4A N 0.2780(4) 0.8785(6) 0.0999(4) 0.059(4) Uiso 0.5 1 d . . P A 1
N5A N 0.2710(5) 1.0097(8) 0.2488(5) 0.101(5) Uiso 0.5 1 d . . P B 1
N6A N 0.4016(4) 0.8918(6) 0.2370(4) 0.059(4) Uiso 0.5 1 d . . P A 1
N4B N 0.2707(4) 0.8441(7) 0.1114(5) 0.069(4) Uiso 0.5 1 d . . P A 2
N5B N 0.2624(4) 0.9698(7) 0.2620(4) 0.065(4) Uiso 0.5 1 d . . P B 2
N6B N 0.3960(3) 0.8568(6) 0.2492(4) 0.048(3) Uiso 0.5 1 d . . P A 2
O1 O 0.18082(16) 0.7473(3) -0.05792(17) 0.0926(16) Uani 1 1 d . . . . .
O2 O 0.12168(18) 0.8254(3) -0.0830(2) 0.117(2) Uani 1 1 d . . . . .
O3 O 0.11373(17) 1.1812(3) 0.2857(2) 0.121(2) Uani 1 1 d . . . . .
O4 O 0.18500(17) 1.1820(3) 0.3317(2) 0.1095(19) Uani 1 1 d . . . . .
O5 O 0.55650(15) 0.8012(3) 0.3221(2) 0.0906(17) Uani 1 1 d . . . . .
O6 O 0.58090(16) 0.8640(4) 0.3937(2) 0.147(3) 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 O5 2.268(4) 2_655 ?
Cd1 O2 2.307(5) 7_565 ?
Cd1 O3 2.338(6) 4_545 ?
Cd1 N2 2.378(4) . ?
Cd1 O4 2.443(5) 4_545 ?
Cd1 O1 2.448(4) 7_565 ?
Cd1 C17 2.679(10) 4_545 ?
Cd1 C10 2.662(9) 7_565 ?
C1 N5A 1.352(14) . ?
C1 N3 1.350(2) . ?
C1 N1 1.350(2) . ?
C1 N5B 1.434(12) . ?
N1 C2 1.350(2) . ?
C2 N4B 1.363(12) . ?
C2 N2 1.350(2) . ?
C2 N4A 1.433(12) . ?
N2 C3 1.350(2) . ?
C3 N6A 1.351(11) . ?
C3 N3 1.350(2) . ?
C3 N6B 1.361(10) . ?
C4A C9A 1.361(6) . ?
C4A N4A 1.429(15) . ?
C4A C5A 1.462(7) . ?
C5A C6A 1.428(7) . ?
C6A C7A 1.428(7) . ?
C7A C8A 1.428(7) . ?
C8A C9A 1.428(7) . ?
C8A C10 1.506(13) . ?
C4B C5B 1.457(11) . ?
C4B C9B 1.457(11) . ?
C4B N4B 1.532(19) . ?
C5B C6B 1.457(11) . ?
C6B C7B 1.457(11) . ?
C7B C8B 1.508(11) . ?
C8B C9B 1.300(10) . ?
C8B C10 1.528(16) . ?
C10 O1 1.214(7) . ?
C10 O2 1.262(8) . ?
C10 Cd1 2.662(9) 7_565 ?
C11A C12A 1.415(8) . ?
C11A C16A 1.416(8) . ?
C11A N5A 1.494(15) . ?
C12A C13A 1.416(8) . ?
C13A C14A 1.415(8) . ?
C14A C15A 1.415(8) . ?
C15A C16A 1.415(8) . ?
C15A C17 1.520(17) . ?
C11B N5B 1.392(12) . ?
C11B C16B 1.417(5) . ?
C11B C12B 1.417(5) . ?
C12B C13B 1.417(5) . ?
C13B C14B 1.417(5) . ?
C14B C15B 1.417(5) . ?
C15B C16B 1.416(5) . ?
C15B C17 1.540(11) . ?
C17 O4 1.213(9) . ?
C17 O3 1.256(9) . ?
C17 Cd1 2.679(10) 4 ?
C18A C19A 1.378(6) . ?
C18A C23A 1.378(6) . ?
C18A N6A 1.508(13) . ?
C19A C20A 1.378(6) . ?
C20A C21A 1.378(6) . ?
C21A C22A 1.378(6) . ?
C22A C23A 1.378(6) . ?
C22A C24 1.587(12) . ?
C18B C23B 1.368(5) . ?
C18B N6B 1.427(12) . ?
C18B C19B 1.485(6) . ?
C19B C20B 1.462(6) . ?
C20B C21B 1.311(5) . ?
C21B C22B 1.426(5) . ?
C22B C23B 1.392(5) . ?
C22B C24 1.576(12) . ?
C24 O5 1.233(9) . ?
C24 O6 1.232(9) . ?
O1 Cd1 2.448(4) 7_565 ?
O2 Cd1 2.307(5) 7_565 ?
O3 Cd1 2.338(6) 4 ?
O4 Cd1 2.443(5) 4 ?
O5 Cd1 2.268(4) 2_655 ?

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
O5 Cd1 O2 102.10(18) 2_655 7_565 ?
O5 Cd1 O3 82.9(2) 2_655 4_545 ?
O2 Cd1 O3 99.2(2) 7_565 4_545 ?
O5 Cd1 N2 96.59(18) 2_655 . ?
O2 Cd1 N2 155.93(19) 7_565 . ?
O3 Cd1 N2 98.02(19) 4_545 . ?
O5 Cd1 O4 137.2(2) 2_655 4_545 ?
O2 Cd1 O4 92.2(2) 7_565 4_545 ?
O3 Cd1 O4 54.85(17) 4_545 4_545 ?
N2 Cd1 O4 84.12(18) . 4_545 ?
O5 Cd1 O1 136.31(19) 2_655 7_565 ?
O2 Cd1 O1 55.31(17) 7_565 7_565 ?
O3 Cd1 O1 132.94(18) 4_545 7_565 ?
N2 Cd1 O1 100.62(19) . 7_565 ?
O4 Cd1 O1 84.62(18) 4_545 7_565 ?
O5 Cd1 C17 110.7(3) 2_655 4_545 ?
O2 Cd1 C17 96.2(3) 7_565 4_545 ?
O3 Cd1 C17 28.0(2) 4_545 4_545 ?
N2 Cd1 C17 91.2(2) . 4_545 ?
O4 Cd1 C17 26.9(2) 4_545 4_545 ?
O1 Cd1 C17 108.8(3) 7_565 4_545 ?
O5 Cd1 C10 123.0(2) 2_655 7_565 ?
O2 Cd1 C10 28.29(18) 7_565 7_565 ?
O3 Cd1 C10 117.9(3) 4_545 7_565 ?
N2 Cd1 C10 127.6(2) . 7_565 ?
O4 Cd1 C10 87.0(2) 4_545 7_565 ?
O1 Cd1 C10 27.07(17) 7_565 7_565 ?
C17 Cd1 C10 103.1(3) 4_545 7_565 ?
N5A C1 N3 114.9(7) . . ?
N5A C1 N1 122.7(7) . . ?
N3 C1 N1 120.0 . . ?
N3 C1 N5B 113.5(6) . . ?
N1 C1 N5B 122.6(6) . . ?
C1 N1 C2 120.0 . . ?
N4B C2 N2 118.4(6) . . ?
N4B C2 N1 119.9(6) . . ?
N2 C2 N1 120.0 . . ?
N2 C2 N4A 116.9(6) . . ?
N1 C2 N4A 120.1(5) . . ?
C3 N2 C2 120.0 . . ?
C3 N2 Cd1 118.8(3) . . ?
C2 N2 Cd1 118.8(3) . . ?
N6A C3 N2 113.6(6) . . ?
N6A C3 N3 123.0(6) . . ?
N2 C3 N3 120.0 . . ?
N2 C3 N6B 116.3(6) . . ?
N3 C3 N6B 122.1(6) . . ?
C1 N3 C3 120.0 . . ?
C9A C4A N4A 122.3(8) . . ?
C9A C4A C5A 122.4 . . ?
N4A C4A C5A 113.0(8) . . ?
C6A C5A C4A 117.4 . . ?
C5A C6A C7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A C10 122.0(7) . . ?
C7A C8A C10 117.1(7) . . ?
C4A C9A C8A 119.6 . . ?
C5B C4B C9B 120.0 . . ?
C5B C4B N4B 115.9(12) . . ?
C9B C4B N4B 118.8(11) . . ?
C4B C5B C6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C6B C7B C8B 113.8 . . ?
C9B C8B C7B 127.8 . . ?
C9B C8B C10 120.4(11) . . ?
C7B C8B C10 110.9(11) . . ?
C8B C9B C4B 117.9 . . ?
O1 C10 O2 126.5(9) . . ?
O1 C10 C8A 118.3(8) . . ?
O2 C10 C8A 115.3(8) . . ?
O1 C10 C8B 118.5(9) . . ?
O2 C10 C8B 114.8(9) . . ?
O1 C10 Cd1 66.6(5) . 7_565 ?
O2 C10 Cd1 60.0(5) . 7_565 ?
C8A C10 Cd1 173.0(7) . 7_565 ?
C8B C10 Cd1 169.6(7) . 7_565 ?
C12A C11A C16A 120.0 . . ?
C12A C11A N5A 123.5(12) . . ?
C16A C11A N5A 116.3(12) . . ?
C11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A C17 112.8(11) . . ?
C14A C15A C17 122.4(11) . . ?
C15A C16A C11A 120.0 . . ?
N5B C11B C16B 117.6(8) . . ?
N5B C11B C12B 122.2(8) . . ?
C16B C11B C12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B C17 117.2(7) . . ?
C14B C15B C17 122.7(7) . . ?
C15B C16B C11B 120.0 . . ?
O4 C17 O3 126.4(9) . . ?
O4 C17 C15A 119.8(11) . . ?
O3 C17 C15A 111.4(10) . . ?
O4 C17 C15B 118.0(9) . . ?
O3 C17 C15B 114.2(8) . . ?
O4 C17 Cd1 65.6(5) . 4 ?
O3 C17 Cd1 60.7(5) . 4 ?
C15A C17 Cd1 162.7(8) . 4 ?
C15B C17 Cd1 166.0(6) . 4 ?
C19A C18A C23A 120.0 . . ?
C19A C18A N6A 126.8(9) . . ?
C23A C18A N6A 112.1(8) . . ?
C18A C19A C20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C24 123.2(8) . . ?
C23A C22A C24 115.9(8) . . ?
C22A C23A C18A 120.0 . . ?
C23B C18B N6B 114.7(8) . . ?
C23B C18B C19B 118.1 . . ?
N6B C18B C19B 127.0(8) . . ?
C20B C19B C18B 115.1 . . ?
C21B C20B C19B 126.1 . . ?
C20B C21B C22B 115.6 . . ?
C23B C22B C21B 123.0 . . ?
C23B C22B C24 117.2(7) . . ?
C21B C22B C24 119.8(7) . . ?
C18B C23B C22B 120.7 . . ?
O5 C24 O6 124.8(9) . . ?
O5 C24 C22A 117.7(8) . . ?
O6 C24 C22A 116.4(9) . . ?
O5 C24 C22B 116.4(8) . . ?
O6 C24 C22B 117.3(9) . . ?
C2 N4A C4A 120.9(9) . . ?
C1 N5A C11A 124.6(12) . . ?
C3 N6A C18A 123.9(9) . . ?
C2 N4B C4B 120.7(10) . . ?
C11B N5B C1 125.8(9) . . ?
C3 N6B C18B 126.0(9) . . ?
C10 O1 Cd1 86.3(5) . 7_565 ?
C10 O2 Cd1 91.7(5) . 7_565 ?
C17 O3 Cd1 91.3(5) . 4 ?
C17 O4 Cd1 87.5(6) . 4 ?
C24 O5 Cd1 101.0(5) . 2_655 ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

