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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_DG1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H34 Cd2 N12 O11'
_chemical_formula_weight         1155.65

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.2812(4)
_cell_length_b                   13.6284(5)
_cell_length_c                   16.8750(7)
_cell_angle_alpha                85.265(2)
_cell_angle_beta                 75.138(2)
_cell_angle_gamma                81.491(2)
_cell_volume                     2257.75(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;

_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            37096
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10293
_reflns_number_gt                5765
_reflns_threshold_expression     >2σ(I)

__computing_data_collection      'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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 > 2σ(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)+(0.0386P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10293
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0882
_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 0.6799(5) 0.3732(4) 0.1162(3) 0.0278(12) Uani 1 1 d . . .
C2 C 0.8260(5) 0.3676(4) 0.0674(3) 0.0289(12) Uani 1 1 d . . .
C3 C 0.9280(5) 0.3809(4) 0.1041(3) 0.0286(12) Uani 1 1 d . . .
H3 H 0.9066 0.3935 0.1596 0.034 Uiso 1 1 calc R . .
C4 C 1.0614(5) 0.3755(4) 0.0586(3) 0.0267(12) Uani 1 1 d . . .
C5 C 1.0923(5) 0.3558(4) -0.0248(3) 0.0350(14) Uani 1 1 d . . .
H5 H 1.1814 0.3534 -0.0562 0.042 Uiso 1 1 calc R . .
C6 C 0.9921(5) 0.3400(4) -0.0604(3) 0.0373(14) Uani 1 1 d . . .
C7 C 0.8579(5) 0.3474(4) -0.0146(3) 0.0368(14) Uani 1 1 d . . .
H7 H 0.7896 0.3388 -0.0394 0.044 Uiso 1 1 calc R . .
C8 C 1.1760(5) 0.3857(4) 0.0963(3) 0.0315(13) Uani 1 1 d . . .
C9 C 0.8171(5) 0.3631(4) 0.3972(3) 0.0355(14) Uani 1 1 d . . .
C10 C 0.9323(5) 0.3611(4) 0.4371(3) 0.0281(12) Uani 1 1 d . . .
C11 C 0.9051(5) 0.3543(4) 0.5216(3) 0.0352(14) Uani 1 1 d . . .
H11 H 0.8176 0.3468 0.5520 0.042 Uiso 1 1 calc R . .
C12 C 1.0041(5) 0.3582(4) 0.5615(3) 0.0363(14) Uani 1 1 d . . .
C13 C 1.1342(5) 0.3692(4) 0.5173(3) 0.0336(13) Uani 1 1 d . . .
H13 H 1.2013 0.3728 0.5445 0.040 Uiso 1 1 calc R . .
C14 C 1.1653(5) 0.3749(4) 0.4322(3) 0.0263(12) Uani 1 1 d . . .
C15 C 1.0647(4) 0.3704(4) 0.3919(3) 0.0270(12) Uani 1 1 d . . .
H15 H 1.0854 0.3735 0.3349 0.032 Uiso 1 1 calc R . .
C16 C 1.3091(5) 0.3821(4) 0.3852(3) 0.0286(12) Uani 1 1 d . . .
C17 C 0.4742(5) 0.5950(4) 0.1015(3) 0.0352(14) Uani 1 1 d . . .
H17 H 0.5323 0.5559 0.0610 0.042 Uiso 1 1 calc R . .
C18 C 0.4805(5) 0.6951(4) 0.0964(3) 0.0385(14) Uani 1 1 d . . .
H18 H 0.5402 0.7232 0.0524 0.046 Uiso 1 1 calc R . .
C19 C 0.3969(5) 0.7541(4) 0.1576(3) 0.0366(14) Uani 1 1 d . . .
C20 C 0.3064(5) 0.7089(4) 0.2198(3) 0.0435(15) Uani 1 1 d . . .
H20 H 0.2460 0.7461 0.2608 0.052 Uiso 1 1 calc R . .
C21 C 0.3072(5) 0.6088(4) 0.2201(3) 0.0401(14) Uani 1 1 d . . .
H21 H 0.2478 0.5787 0.2631 0.048 Uiso 1 1 calc R . .
C22 C 0.3722(5) 1.0078(4) 0.1995(4) 0.0394(14) Uani 1 1 d . . .
C23 C 0.4464(6) 1.0512(4) 0.1287(3) 0.0460(16) Uani 1 1 d . . .
H23 H 0.4924 1.0135 0.0840 0.055 Uiso 1 1 calc R . .
C24 C 0.4500(6) 1.1519(4) 0.1264(3) 0.0436(15) Uani 1 1 d . . .
H24 H 0.5018 1.1814 0.0795 0.052 Uiso 1 1 calc R . .
C25 C 0.3121(5) 1.1656(4) 0.2560(3) 0.0453(16) Uani 1 1 d . . .
H25 H 0.2662 1.2047 0.2998 0.054 Uiso 1 1 calc R . .
C26 C 0.3035(6) 1.0659(5) 0.2647(4) 0.0493(16) Uani 1 1 d . . .
H26 H 0.2531 1.0381 0.3128 0.059 Uiso 1 1 calc R . .
C27 C 0.6449(5) 0.6061(4) 0.2654(3) 0.0410(15) Uani 1 1 d . . .
H27 H 0.6932 0.5745 0.2179 0.049 Uiso 1 1 calc R . .
C28 C 0.6485(5) 0.7061(4) 0.2689(3) 0.0436(15) Uani 1 1 d . . .
H28 H 0.6994 0.7408 0.2249 0.052 Uiso 1 1 calc R . .
C29 C 0.5759(6) 0.7541(4) 0.3383(3) 0.0398(15) Uani 1 1 d . . .
C30 C 0.5023(6) 0.7004(4) 0.4019(3) 0.0467(16) Uani 1 1 d . . .
H30 H 0.4513 0.7309 0.4494 0.056 Uiso 1 1 calc R . .
C31 C 0.5055(5) 0.5999(4) 0.3937(3) 0.0393(14) Uani 1 1 d . . .
H31 H 0.4560 0.5636 0.4372 0.047 Uiso 1 1 calc R . .
C32 C 0.6844(5) 0.1632(4) 0.2506(4) 0.0439(15) Uani 1 1 d . . .
H32 H 0.7351 0.1995 0.2076 0.053 Uiso 1 1 calc R . .
C33 C 0.6861(6) 0.0639(5) 0.2419(4) 0.0479(16) Uani 1 1 d . . .
H33 H 0.7330 0.0349 0.1929 0.057 Uiso 1 1 calc R . .
C34 C 0.6183(6) 0.0079(5) 0.3057(4) 0.0459(16) Uani 1 1 d . . .
C35 C 0.5469(6) 0.0545(5) 0.3767(4) 0.0522(17) Uani 1 1 d . . .
H35 H 0.4993 0.0187 0.4212 0.063 Uiso 1 1 calc R . .
C36 C 0.5476(6) 0.1553(4) 0.3803(3) 0.0438(15) Uani 1 1 d . . .
H36 H 0.5000 0.1862 0.4283 0.053 Uiso 1 1 calc R . .
C37 C 0.8417(9) -0.0886(7) 0.4771(5) 0.092(3) Uani 1 1 d . . .
H37 H 0.8200 -0.1472 0.5065 0.111 Uiso 1 1 calc R . .
C38 C 0.9061(8) -0.0938(7) 0.3959(5) 0.086(2) Uani 1 1 d . . .
H38 H 0.9298 -0.1548 0.3715 0.103 Uiso 1 1 calc R . .
C39 C 0.9356(7) -0.0072(8) 0.3504(5) 0.076(2) Uani 1 1 d . . .
C40 C 0.9005(8) 0.0794(7) 0.3894(6) 0.083(3) Uani 1 1 d . . .
H40 H 0.9194 0.1392 0.3612 0.100 Uiso 1 1 calc R . .
C41 C 0.8366(8) 0.0770(7) 0.4714(6) 0.090(3) Uani 1 1 d . . .
H41 H 0.8115 0.1371 0.4971 0.107 Uiso 1 1 calc R . .
C42 C 1.0789(7) 0.0111(8) 0.1355(5) 0.080(3) Uani 1 1 d . . .
C43 C 1.1143(9) 0.0944(8) 0.0902(7) 0.102(3) Uani 1 1 d . . .
H43 H 1.0969 0.1559 0.1136 0.122 Uiso 1 1 calc R . .
C44 C 1.1772(8) 0.0838(8) 0.0081(6) 0.098(3) Uani 1 1 d . . .
H44 H 1.2025 0.1406 -0.0231 0.118 Uiso 1 1 calc R . .
C45 C 1.1668(8) -0.0790(6) 0.0165(5) 0.083(2) Uani 1 1 d . . .
H45 H 1.1857 -0.1396 -0.0085 0.099 Uiso 1 1 calc R . .
C46 C 1.1012(7) -0.0780(7) 0.0997(5) 0.080(2) Uani 1 1 d . . .
H46 H 1.0740 -0.1352 0.1294 0.096 Uiso 1 1 calc R . .
N1 N 0.3885(4) 0.5516(3) 0.1619(2) 0.0295(10) Uani 1 1 d . . .
N2 N 0.4092(5) 0.8574(4) 0.1480(3) 0.0480(13) Uani 1 1 d . . .
N3 N 0.3586(4) 0.9033(4) 0.2101(3) 0.0466(13) Uani 1 1 d . . .
N4 N 0.3819(4) 1.2102(3) 0.1887(3) 0.0375(11) Uani 1 1 d . . .
N5 N 0.5754(4) 0.5524(3) 0.3271(2) 0.0312(11) Uani 1 1 d . . .
N6 N 0.5698(5) 0.8583(4) 0.3533(3) 0.0564(15) Uani 1 1 d . . .
N7 N 0.6221(5) -0.0967(4) 0.2920(3) 0.0506(13) Uani 1 1 d . . .
N8 N 0.6139(4) 0.2105(3) 0.3176(3) 0.0392(12) Uani 1 1 d . . .
N9 N 0.8082(7) -0.0047(6) 0.5165(4) 0.087(2) Uani 1 1 d . . .
N10 N 1.0061(7) -0.0366(6) 0.2554(5) 0.097(3) Uani 1 1 d . . .
N11 N 1.0084(7) 0.0379(6) 0.2305(7) 0.119(3) Uani 1 1 d . . .
N12 N 1.2037(6) 0.0000(6) -0.0292(4) 0.086(2) Uani 1 1 d . . .
O1 O 0.6498(3) 0.3981(3) 0.1887(2) 0.0403(10) Uani 1 1 d . . .
O2 O 0.5948(3) 0.3535(3) 0.0810(2) 0.0412(10) Uani 1 1 d . . .
O1W O 1.0420(4) 0.4574(3) -0.2539(2) 0.0552(11) Uani 1 1 d G . .
H1WA H 1.0955 0.4941 -0.2853 0.083 Uiso 1 1 d G . .
H1WB H 0.9674 0.4924 -0.2329 0.083 Uiso 1 1 d G . .
O3 O 1.1497(3) 0.4080(3) 0.1705(2) 0.0411(10) Uani 1 1 d . . .
O4 O 1.2936(3) 0.3692(3) 0.0548(2) 0.0473(11) Uani 1 1 d . . .
O5 O 1.0216(4) 0.3109(3) -0.1406(2) 0.0622(13) Uani 1 1 d . . .
H5A H 1.1038 0.3062 -0.1603 0.093 Uiso 1 1 calc R . .
O6 O 0.8347(3) 0.3848(3) 0.3210(2) 0.0468(11) Uani 1 1 d . . .
O7 O 0.7051(3) 0.3450(3) 0.4388(2) 0.0504(11) Uani 1 1 d . . .
O8 O 1.3963(3) 0.3818(3) 0.4259(2) 0.0387(10) Uani 1 1 d . . .
O9 O 1.3392(3) 0.3864(3) 0.30866(19) 0.0395(10) Uani 1 1 d . . .
O10 O 0.9668(3) 0.3479(3) 0.64551(19) 0.0545(12) Uani 1 1 d . . .
H10 H 1.0325 0.3509 0.6639 0.082 Uiso 1 1 calc R . .
Cd1 Cd 0.59799(3) 0.38043(3) 0.32923(2) 0.02865(12) Uani 1 1 d . . .
Cd2 Cd 0.38630(3) 0.38178(3) 0.16800(2) 0.02849(12) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 1.245(5) . ?
C1 O2 1.246(5) . ?
C1 C2 1.510(6) . ?
C2 C7 1.379(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.384(6) . ?
C4 C5 1.401(6) . ?
C4 C8 1.504(6) . ?
C5 C6 1.368(6) . ?
C6 O5 1.386(5) . ?
C6 C7 1.391(6) . ?
C8 O4 1.231(5) . ?
C8 O3 1.263(5) . ?
C8 Cd2 2.727(5) 1_655 ?
C9 O7 1.233(5) . ?
C9 O6 1.268(6) . ?
C9 C10 1.501(7) . ?
C9 Cd1 2.751(5) . ?
C10 C11 1.379(6) . ?
C10 C15 1.398(6) . ?
C11 C12 1.366(6) . ?
C12 O10 1.371(5) . ?
C12 C13 1.378(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.386(6) . ?
C14 C16 1.501(6) . ?
C16 O9 1.247(5) . ?
C16 O8 1.260(5) . ?
C17 N1 1.326(6) . ?
C17 C18 1.369(7) . ?
C18 C19 1.390(7) . ?
C19 C20 1.382(7) . ?
C19 N2 1.424(7) . ?
C20 C21 1.362(7) . ?
C21 N1 1.335(6) . ?
C22 C23 1.382(7) . ?
C22 C26 1.383(7) . ?
C22 N3 1.444(7) . ?
C23 C24 1.376(7) . ?
C24 N4 1.350(6) . ?
C25 N4 1.330(6) . ?
C25 C26 1.368(7) . ?
C27 N5 1.334(6) . ?
C27 C28 1.375(7) . ?
C28 C29 1.374(7) . ?
C29 C30 1.370(7) . ?
C29 N6 1.452(7) . ?
C30 C31 1.382(7) . ?
C31 N5 1.329(6) . ?
C32 N8 1.334(6) . ?
C32 C33 1.370(7) . ?
C33 C34 1.366(7) . ?
C34 C35 1.384(7) . ?
C34 N7 1.456(7) . ?
C35 C36 1.380(7) . ?
C36 N8 1.342(6) . ?
C37 N9 1.327(9) . ?
C37 C38 1.362(9) . ?
C38 C39 1.384(10) . ?
C39 C40 1.355(10) . ?
C39 N10 1.636(11) . ?
C40 C41 1.371(10) . ?
C41 N9 1.322(10) . ?
C42 C43 1.357(11) . ?
C42 C46 1.363(10) . ?
C42 N11 1.629(11) . ?
C43 C44 1.380(10) . ?
C44 N12 1.310(10) . ?
C45 N12 1.315(9) . ?
C45 C46 1.394(9) . ?
N1 Cd2 2.312(4) . ?
N2 N3 1.221(5) . ?
N4 Cd2 2.341(4) 1_565 ?
N5 Cd1 2.319(4) . ?
N6 N7 1.200(6) 1_565 ?
N7 N6 1.200(6) 1_545 ?
N8 Cd1 2.319(4) . ?
N10 N11 1.067(8) . ?
O1 Cd1 2.293(3) . ?
O2 Cd2 2.265(3) . ?
O3 Cd2 2.396(3) 1_655 ?
O4 Cd2 2.371(3) 1_655 ?
O6 Cd1 2.411(3) . ?
O7 Cd1 2.368(3) . ?
O8 Cd1 2.284(3) 1_655 ?
O9 Cd2 2.302(3) 1_655 ?
Cd1 O8 2.284(3) 1_455 ?
Cd2 O9 2.302(3) 1_455 ?
Cd2 N4 2.341(4) 1_545 ?
Cd2 O4 2.371(3) 1_455 ?
Cd2 O3 2.396(3) 1_455 ?
Cd2 C8 2.727(5) 1_455 ?

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 C1 O2 123.2(4) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 C2 117.7(4) . . ?
C7 C2 C3 119.8(4) . . ?
C7 C2 C1 119.2(4) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C8 122.3(4) . . ?
C5 C4 C8 118.5(4) . . ?
C6 C5 C4 120.3(4) . . ?
C5 C6 O5 121.5(4) . . ?
C5 C6 C7 120.1(5) . . ?
O5 C6 C7 118.4(5) . . ?
C2 C7 C6 120.2(5) . . ?
O4 C8 O3 121.5(5) . . ?
O4 C8 C4 119.0(5) . . ?
O3 C8 C4 119.4(4) . . ?
O4 C8 Cd2 60.3(3) . 1_655 ?
O3 C8 Cd2 61.5(2) . 1_655 ?
C4 C8 Cd2 173.6(4) . 1_655 ?
O7 C9 O6 120.2(5) . . ?
O7 C9 C10 119.9(5) . . ?
O6 C9 C10 119.9(4) . . ?
O7 C9 Cd1 59.1(3) . . ?
O6 C9 Cd1 61.2(3) . . ?
C10 C9 Cd1 175.6(4) . . ?
C11 C10 C15 118.9(4) . . ?
C11 C10 C9 118.7(4) . . ?
C15 C10 C9 122.4(4) . . ?
C12 C11 C10 121.3(5) . . ?
C11 C12 O10 116.5(4) . . ?
C11 C12 C13 120.0(5) . . ?
O10 C12 C13 123.5(5) . . ?
C12 C13 C14 120.1(5) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 C16 121.1(4) . . ?
C13 C14 C16 119.1(4) . . ?
C14 C15 C10 120.0(4) . . ?
O9 C16 O8 122.3(4) . . ?
O9 C16 C14 120.0(4) . . ?
O8 C16 C14 117.6(4) . . ?
N1 C17 C18 122.6(5) . . ?
C17 C18 C19 119.4(5) . . ?
C20 C19 C18 117.8(5) . . ?
C20 C19 N2 126.0(5) . . ?
C18 C19 N2 116.1(5) . . ?
C21 C20 C19 118.8(5) . . ?
N1 C21 C20 123.5(5) . . ?
C23 C22 C26 119.8(6) . . ?
C23 C22 N3 123.7(5) . . ?
C26 C22 N3 116.4(5) . . ?
C24 C23 C22 117.8(5) . . ?
N4 C24 C23 123.3(5) . . ?
N4 C25 C26 124.1(6) . . ?
C25 C26 C22 117.9(6) . . ?
N5 C27 C28 123.0(5) . . ?
C29 C28 C27 119.1(5) . . ?
C30 C29 C28 118.8(5) . . ?
C30 C29 N6 114.6(5) . . ?
C28 C29 N6 126.7(5) . . ?
C29 C30 C31 118.4(5) . . ?
N5 C31 C30 123.6(5) . . ?
N8 C32 C33 123.4(6) . . ?
C34 C33 C32 119.4(6) . . ?
C33 C34 C35 118.4(6) . . ?
C33 C34 N7 116.7(6) . . ?
C35 C34 N7 124.8(6) . . ?
C36 C35 C34 118.8(6) . . ?
N8 C36 C35 122.9(5) . . ?
N9 C37 C38 123.8(8) . . ?
C37 C38 C39 119.0(9) . . ?
C40 C39 C38 117.9(8) . . ?
C40 C39 N10 134.3(9) . . ?
C38 C39 N10 107.7(9) . . ?
C39 C40 C41 118.7(8) . . ?
N9 C41 C40 124.6(9) . . ?
C43 C42 C46 120.7(9) . . ?
C43 C42 N11 110.0(9) . . ?
C46 C42 N11 129.3(9) . . ?
C42 C43 C44 117.1(9) . . ?
N12 C44 C43 124.9(9) . . ?
N12 C45 C46 124.4(8) . . ?
C42 C46 C45 116.6(8) . . ?
C17 N1 C21 117.8(5) . . ?
C17 N1 Cd2 120.7(3) . . ?
C21 N1 Cd2 121.4(3) . . ?
N3 N2 C19 114.3(5) . . ?
N2 N3 C22 113.7(5) . . ?
C25 N4 C24 117.0(5) . . ?
C25 N4 Cd2 125.1(4) . 1_565 ?
C24 N4 Cd2 117.8(4) . 1_565 ?
C31 N5 C27 117.1(5) . . ?
C31 N5 Cd1 119.7(3) . . ?
C27 N5 Cd1 122.5(3) . . ?
N7 N6 C29 111.1(5) 1_565 . ?
N6 N7 C34 112.1(5) 1_545 . ?
C32 N8 C36 117.0(5) . . ?
C32 N8 Cd1 123.6(4) . . ?
C36 N8 Cd1 119.4(4) . . ?
C41 N9 C37 115.8(8) . . ?
N11 N10 C39 96.0(11) . . ?
N10 N11 C42 97.2(10) . . ?
C44 N12 C45 116.2(8) . . ?
C1 O1 Cd1 158.4(4) . . ?
C1 O2 Cd2 108.2(3) . . ?
C8 O3 Cd2 90.9(3) . 1_655 ?
C8 O4 Cd2 92.9(3) . 1_655 ?
C9 O6 Cd1 91.4(3) . . ?
C9 O7 Cd1 94.3(3) . . ?
C16 O8 Cd1 104.6(3) . 1_655 ?
C16 O9 Cd2 175.0(3) . 1_655 ?
O8 Cd1 O1 132.30(12) 1_455 . ?
O8 Cd1 N8 91.44(15) 1_455 . ?
O1 Cd1 N8 88.45(15) . . ?
O8 Cd1 N5 90.15(13) 1_455 . ?
O1 Cd1 N5 85.94(14) . . ?
N8 Cd1 N5 173.66(14) . . ?
O8 Cd1 O7 86.94(12) 1_455 . ?
O1 Cd1 O7 140.65(11) . . ?
N8 Cd1 O7 87.68(14) . . ?
N5 Cd1 O7 98.54(14) . . ?
O8 Cd1 O6 139.45(12) 1_455 . ?
O1 Cd1 O6 87.72(11) . . ?
N8 Cd1 O6 96.66(14) . . ?
N5 Cd1 O6 86.09(14) . . ?
O7 Cd1 O6 53.97(11) . . ?
O8 Cd1 C9 112.70(14) 1_455 . ?
O1 Cd1 C9 114.92(13) . . ?
N8 Cd1 C9 93.30(15) . . ?
N5 Cd1 C9 91.75(15) . . ?
O7 Cd1 C9 26.55(12) . . ?
O6 Cd1 C9 27.45(12) . . ?
O2 Cd2 O9 126.39(12) . 1_455 ?
O2 Cd2 N1 93.30(14) . . ?
O9 Cd2 N1 87.78(13) 1_455 . ?
O2 Cd2 N4 89.65(14) . 1_545 ?
O9 Cd2 N4 86.33(14) 1_455 1_545 ?
N1 Cd2 N4 174.07(14) . 1_545 ?
O2 Cd2 O4 87.70(12) . 1_455 ?
O9 Cd2 O4 144.90(11) 1_455 1_455 ?
N1 Cd2 O4 99.46(14) . 1_455 ?
N4 Cd2 O4 85.79(14) 1_545 1_455 ?
O2 Cd2 O3 141.84(12) . 1_455 ?
O9 Cd2 O3 91.71(11) 1_455 1_455 ?
N1 Cd2 O3 89.95(13) . 1_455 ?
N4 Cd2 O3 90.91(14) 1_545 1_455 ?
O4 Cd2 O3 54.32(11) 1_455 1_455 ?
O2 Cd2 C8 114.48(14) . 1_455 ?
O9 Cd2 C8 118.61(13) 1_455 1_455 ?
N1 Cd2 C8 96.60(14) . 1_455 ?
N4 Cd2 C8 86.84(15) 1_545 1_455 ?
O4 Cd2 C8 26.79(12) 1_455 1_455 ?
O3 Cd2 C8 27.59(12) 1_455 1_455 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 959154'
