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

data_1B
_publ_requested_journal          'Chem. Commun.'
_publ_contact_author_name        'David R. Turner'
_publ_contact_author_address     
;School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
_publ_contact_author_email       david.turner@monash.edu
_publ_contact_author_phone       '+61 3 9905 6293'
loop_
_publ_author_name
_publ_author_address
'Turner, David R.'
;School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
'Hawes, Chris S.'
;School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
'Batten, Stuart R.'
;School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
'Knowles, Gregory P.'
;School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
'Chaffee, Alan L.'
;School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
'Nolvachai, Yada'
;Australian Centre for Separation Science
School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
'Kulsing, Chadin'
;Australian Centre for Research on Separation Science
School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
'Marriott, Philip J.'
;Australian Centre for Research on Separation Science
School of Chemistry
Monash University
Clayton, VIC 3800
Australia
;
_audit_creation_date             2014-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;

_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
 
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C160 H160 Cd8 N16 O32)'
_chemical_formula_sum            'C40 H40 Cd2 N4 O8'
_chemical_formula_weight         929.56
_chemical_melting_point          ?
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'
Cd Cd -0.7840 1.1970 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 'x, -y, -z'
4 '-x, y+1/2, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1, -z+1/2'
9 '-x, -y, -z'
10 'x, y-1/2, -z-1/2'
11 '-x, y, z'
12 'x, -y-1/2, z-1/2'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y, -z-1/2'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -y, z-1/2'

_cell_length_a                   21.722(4)
_cell_length_b                   39.084(8)
_cell_length_c                   17.966(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15253(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    273
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 Crystals were found to crack and undergo a symmetry lowering partial
 phase transition on rapid cooling in the cold stream of the
 diffractometer. Crystal structure was collected at 273K under
 a protective N2 blanket.
;
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         1.56
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71080
_diffrn_source                   'Australian Synchrotron'
_reflns_number_gt                5513
_reflns_number_total             8251
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.738
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1775P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2524
_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.
 
Structure was modelled taking into account disorder on the central macrocyclic
ring, which was split over two equivalent positions with equal occupancy and
accounted for with a PART -1 command and DFIX commands where neccesary. Hydrogen
atoms attached to methylene carbon atoms C13, C20 and C30 were located manually
to avoid difficuly modelling with standard AFIX commands due to attached PART -1
atoms. The SQUEEZE routine was used to account for diffuse electron density
within the solvent channels (see below).
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.053 -0.008 -0.005 9212 1298 ' '
_platon_squeeze_details          '8 H2O, 5.5 DMF per Cd2, bulk dry material'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C22-H22B
 0.97 with sigma of 0.02
 H22A-C22
 0.97 with sigma of 0.02
 H32-C32
 0.97 with sigma of 0.02
 H15-C15
 0.97 with sigma of 0.02
 C37-O38
 1.25 with sigma of 0.02
 C37-O39
 1.25 with sigma of 0.02
 O39-O38
 0.8 with sigma of 0.02
 H15-H15_$1
 1.5 with sigma of 0.04
 H32-H32_$1
 1.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N3(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 N6(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) N9(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) N12(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) O38(0.5) O39(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,
 H11B), C13(H13A,H13B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C24(H24), C25(H25), C27(H27), C28(H28), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.5000 0.656938(13) 0.53724(2) 0.0724(2) Uani 1 2 d . . S T
Cd2 Cd 0.0000 0.578761(17) 0.65755(4) 0.0933(2) Uani 1 2 d . . S T
N3 N 0.5098(6) 0.5991(2) 0.5047(4) 0.074(3) Uani 0.50 1 d A -1 . .
C4 C 0.4600(7) 0.5795(4) 0.5496(8) 0.097(3) Uani 0.50 1 d A -1 . .
H4A H 0.4555 0.5566 0.5298 0.117 Uiso 0.50 1 calc A -1 R .
H4B H 0.4727 0.5776 0.6012 0.117 Uiso 0.50 1 calc A -1 R .
C5 C 0.3986(7) 0.5980(4) 0.5454(10) 0.097(4) Uani 0.50 1 d A -1 . .
H5A H 0.3844 0.5980 0.4942 0.116 Uiso 0.50 1 calc A -1 R .
H5B H 0.3685 0.5857 0.5750 0.116 Uiso 0.50 1 calc A -1 R .
N6 N 0.4021(8) 0.6339(4) 0.5723(8) 0.072(3) Uani 0.50 1 d A -1 . U
C7 C 0.4029(4) 0.6374(4) 0.6559(6) 0.076(2) Uani 0.50 1 d A -1 . .
H7A H 0.4294 0.6198 0.6766 0.091 Uiso 0.50 1 calc A -1 R .
H7B H 0.3617 0.6336 0.6749 0.091 Uiso 0.50 1 calc A -1 R .
C8 C 0.4256(10) 0.6725(5) 0.6821(13) 0.101(6) Uani 0.50 1 d A -1 . .
H8A H 0.3984 0.6901 0.6629 0.122 Uiso 0.50 1 calc A -1 R .
H8B H 0.4241 0.6734 0.7360 0.122 Uiso 0.50 1 calc A -1 R .
N9 N 0.4866(4) 0.6791(2) 0.6578(4) 0.076(3) Uani 0.50 1 d A -1 . .
C10 C 0.5301(5) 0.6610(3) 0.7025(6) 0.086(3) Uani 0.50 1 d A -1 . .
H10A H 0.5167 0.6375 0.7079 0.103 Uiso 0.50 1 calc A -1 R .
H10B H 0.5312 0.6712 0.7517 0.103 Uiso 0.50 1 calc A -1 R .
C11 C 0.5920(8) 0.6613(5) 0.6713(11) 0.082(4) Uani 0.50 1 d A -1 . U
H11A H 0.6199 0.6500 0.7055 0.098 Uiso 0.50 1 calc A -1 R .
H11B H 0.6056 0.6849 0.6661 0.098 Uiso 0.50 1 calc A -1 R .
N12 N 0.5956(9) 0.6430(4) 0.5923(8) 0.083(4) Uani 0.50 1 d . -1 . U
C13 C 0.5941(5) 0.6060(4) 0.6011(10) 0.103(4) Uani 0.50 1 d A -1 . .
H13A H 0.5661 0.6000 0.6412 0.123 Uiso 0.50 1 calc A -1 R .
H13B H 0.6348 0.5978 0.6145 0.123 Uiso 0.50 1 calc A -1 R .
C14 C 0.5729(8) 0.5883(4) 0.5280(10) 0.096(4) Uani 0.50 1 d A -1 . .
H14A H 0.6018 0.5938 0.4886 0.116 Uiso 0.50 1 calc A -1 R .
H14B H 0.5734 0.5637 0.5350 0.116 Uiso 0.50 1 calc A -1 R .
C15 C 0.5000 0.5959(2) 0.4240(5) 0.099(2) Uani 1 2 d . . DS T
H15 H 0.5371(9) 0.6075(12) 0.414(4) 0.119 Uiso 1 1 d . . DR .
C16 C 0.5000 0.5597(2) 0.3899(5) 0.095(2) Uani 1 2 d . . S T
C17 C 0.4460(4) 0.5452(3) 0.3716(6) 0.158(3) Uani 1 1 d . . . U
H17 H 0.4089 0.5567 0.3777 0.189 Uiso 1 1 calc A . R .
C18 C 0.4482(5) 0.5111(3) 0.3421(7) 0.175(4) Uani 1 1 d A . . U
H18 H 0.4124 0.4980 0.3420 0.210 Uiso 1 1 calc . . R .
C19 C 0.5000 0.4973(3) 0.3147(8) 0.142(4) Uani 1 2 d . . S T
C20 C 0.5000 0.4634(5) 0.2725(7) 0.148(4) Uani 1 2 d . . S TU
O21 O 0.5462(6) 0.4505(3) 0.2618(6) 0.255(5) Uani 1 1 d . . . U
C22 C 0.3520(2) 0.65447(18) 0.5420(3) 0.0953(17) Uani 1 1 d . . D .
H22A H 0.360(3) 0.6488(16) 0.4916(16) 0.114 Uiso 1 1 d . . DR .
H22B H 0.354(3) 0.6793(6) 0.543(3) 0.114 Uiso 1 1 d . . DR .
C23 C 0.2877(2) 0.64284(18) 0.5610(3) 0.0952(15) Uani 1 1 d A . . .
C24 C 0.2590(3) 0.6187(2) 0.5189(4) 0.122(3) Uani 1 1 d . . . .
H24 H 0.2790 0.6099 0.4772 0.146 Uiso 1 1 calc A . R .
C25 C 0.2002(3) 0.6067(2) 0.5367(4) 0.118(2) Uani 1 1 d A . . .
H25 H 0.1817 0.5898 0.5079 0.141 Uiso 1 1 calc . . R .
C26 C 0.1697(2) 0.62023(16) 0.5974(3) 0.0932(15) Uani 1 1 d . . . .
C27 C 0.1981(2) 0.64479(17) 0.6403(3) 0.0984(16) Uani 1 1 d A . . .
H27 H 0.1776 0.6538 0.6813 0.118 Uiso 1 1 calc . . R .
C28 C 0.2571(2) 0.65639(17) 0.6232(4) 0.1028(17) Uani 1 1 d . . . .
H28 H 0.2759 0.6729 0.6526 0.123 Uiso 1 1 calc A . R .
C29 C 0.1073(2) 0.60721(18) 0.6176(4) 0.0968(16) Uani 1 1 d A . . .
O30 O 0.0824(2) 0.58419(16) 0.5774(3) 0.1309(18) Uani 1 1 d . . . .
O31 O 0.08101(19) 0.61850(12) 0.6738(3) 0.1105(13) Uani 1 1 d . . . .
C32 C 0.5000 0.7161(2) 0.6526(4) 0.093(2) Uani 1 2 d . . DS T
H32 H 0.5327(9) 0.7329(10) 0.640(3) 0.111 Uiso 1 1 d . . DR .
C33 C 0.5000 0.7358(2) 0.7273(5) 0.103(2) Uani 1 2 d . . S T
C34 C 0.5542(4) 0.7457(2) 0.7616(6) 0.149(3) Uani 1 1 d . . . .
H34 H 0.5917 0.7392 0.7412 0.179 Uiso 1 1 calc A . R .
C35 C 0.4469(4) 0.7348(3) 0.3266(5) 0.156(4) Uani 1 1 d . . . .
H35 H 0.4100 0.7297 0.3505 0.188 Uiso 1 1 calc . . R .
C36 C 0.5000 0.7230(2) 0.3554(4) 0.094(2) Uani 1 2 d . . S T
C37 C 0.5000 0.7004(2) 0.4237(4) 0.093(2) Uani 1 2 d . . DS T
O38 O 0.5454(7) 0.6990(5) 0.4644(8) 0.140(6) Uani 0.50 1 d A -1 D .
O39 O 0.5451(7) 0.6837(4) 0.4351(9) 0.135(5) Uani 0.50 1 d A -2 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 N3 2.345(8) 11_655 ?
Cd1 N3 2.345(8) . ?
Cd1 N6 2.394(17) . ?
Cd1 N6 2.393(17) 11_655 ?
Cd1 N9 2.350(7) 11_655 ?
Cd1 N9 2.350(7) . ?
Cd1 N12 2.365(18) . ?
Cd1 N12 2.365(18) 11_655 ?
Cd1 O38 2.32(2) 11_655 ?
Cd1 O38 2.32(2) . ?
Cd1 O39 2.328(17) 11_655 ?
Cd1 O39 2.328(17) . ?
Cd2 C20 2.642(15) 6 ?
Cd2 O21 2.413(10) 16_466 ?
Cd2 O21 2.413(10) 6 ?
Cd2 C29 2.679(6) . ?
Cd2 C29 2.679(6) 11 ?
Cd2 O30 2.307(5) 11 ?
Cd2 O30 2.307(5) . ?
Cd2 O31 2.365(4) 11 ?
Cd2 O31 2.365(4) . ?
N3 C4 1.551(17) . ?
N3 C14 1.493(19) . ?
N3 C15 1.471(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.52(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N6 1.48(2) . ?
N6 C7 1.510(15) . ?
N6 C22 1.458(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.53(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N9 1.42(2) . ?
N9 C10 1.428(13) . ?
N9 C32 1.478(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.46(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N12 1.59(2) . ?
N12 C13 1.45(2) . ?
N12 C22 1.522(18) 11_655 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.55(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.471(12) 11_655 ?
C15 H15 0.940(19) . ?
C15 C16 1.544(12) . ?
C16 C17 1.344(9) 11_655 ?
C16 C17 1.344(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.434(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.341(12) . ?
C19 C18 1.341(12) 11_655 ?
C19 C20 1.527(19) . ?
C20 Cd2 2.642(15) 6_554 ?
C20 O21 1.140(12) 11_655 ?
C20 O21 1.140(12) . ?
O21 Cd2 2.413(10) 6_554 ?
C22 N12 1.522(19) 11_655 ?
C22 H22A 0.95(2) . ?
C22 H22B 0.97(2) . ?
C22 C23 1.508(8) . ?
C23 C24 1.363(9) . ?
C23 C28 1.403(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(8) . ?
C26 C27 1.377(8) . ?
C26 C29 1.495(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(8) . ?
C28 H28 0.9300 . ?
C29 O30 1.275(8) . ?
C29 O31 1.240(7) . ?
C32 N9 1.478(12) 11_655 ?
C32 H32 0.99(2) . ?
C32 C33 1.547(11) . ?
C33 C34 1.384(9) 11_655 ?
C33 C34 1.384(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(10) 2_665 ?
C35 C34 1.396(10) 2_664 ?
C35 H35 0.9300 . ?
C35 C36 1.345(9) . ?
C36 C35 1.345(9) 11_655 ?
C36 C37 1.513(10) . ?
C37 O38 1.228(14) 11_655 ?
C37 O38 1.228(14) . ?
C37 O39 1.196(12) . ?
C37 O39 1.196(12) 11_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
N3 Cd1 N3 10.4(7) . 11_655 ?
N3 Cd1 N6 77.5(5) 11_655 11_655 ?
N3 Cd1 N6 67.8(5) . 11_655 ?
N3 Cd1 N6 67.8(5) 11_655 . ?
N3 Cd1 N6 77.5(5) . . ?
N3 Cd1 N9 126.5(3) 11_655 11_655 ?
N3 Cd1 N9 125.0(3) 11_655 . ?
N3 Cd1 N9 126.5(3) . . ?
N3 Cd1 N9 125.0(3) . 11_655 ?
N3 Cd1 N12 78.6(5) 11_655 11_655 ?
N3 Cd1 N12 87.8(5) 11_655 . ?
N3 Cd1 N12 87.8(5) . 11_655 ?
N3 Cd1 N12 78.6(5) . . ?
N6 Cd1 N6 125.4(8) 11_655 . ?
N9 Cd1 N6 90.3(4) . 11_655 ?
N9 Cd1 N6 90.3(4) 11_655 . ?
N9 Cd1 N6 77.6(4) . . ?
N9 Cd1 N6 77.6(4) 11_655 11_655 ?
N9 Cd1 N9 14.2(4) . 11_655 ?
N9 Cd1 N12 65.8(4) 11_655 . ?
N9 Cd1 N12 65.8(4) . 11_655 ?
N9 Cd1 N12 78.9(4) . . ?
N9 Cd1 N12 78.9(4) 11_655 11_655 ?
N12 Cd1 N6 12.2(4) 11_655 . ?
N12 Cd1 N6 125.7(3) . . ?
N12 Cd1 N6 12.2(4) . 11_655 ?
N12 Cd1 N6 125.7(3) 11_655 11_655 ?
N12 Cd1 N12 122.9(8) 11_655 . ?
O38 Cd1 N3 120.3(4) 11_655 11_655 ?
O38 Cd1 N3 125.5(4) . 11_655 ?
O38 Cd1 N3 125.5(4) 11_655 . ?
O38 Cd1 N3 120.2(4) . . ?
O38 Cd1 N6 142.4(5) . . ?
O38 Cd1 N6 142.4(5) 11_655 11_655 ?
O38 Cd1 N6 92.1(5) . 11_655 ?
O38 Cd1 N6 92.1(5) 11_655 . ?
O38 Cd1 N9 108.2(4) 11_655 11_655 ?
O38 Cd1 N9 101.9(4) . 11_655 ?
O38 Cd1 N9 108.2(4) . . ?
O38 Cd1 N9 101.9(4) 11_655 . ?
O38 Cd1 N12 91.5(6) . . ?
O38 Cd1 N12 91.5(6) 11_655 11_655 ?
O38 Cd1 N12 140.6(6) 11_655 . ?
O38 Cd1 N12 140.6(6) . 11_655 ?
O38 Cd1 O38 50.3(7) . 11_655 ?
O38 Cd1 O39 54.3(3) 11_655 . ?
O38 Cd1 O39 54.3(3) . 11_655 ?
O38 Cd1 O39 19.7(4) 11_655 11_655 ?
O38 Cd1 O39 19.7(4) . . ?
O39 Cd1 N3 106.0(4) 11_655 . ?
O39 Cd1 N3 101.5(4) 11_655 11_655 ?
O39 Cd1 N3 101.5(4) . . ?
O39 Cd1 N3 106.0(4) . 11_655 ?
O39 Cd1 N6 90.1(5) . 11_655 ?
O39 Cd1 N6 138.6(5) 11_655 11_655 ?
O39 Cd1 N6 90.1(5) 11_655 . ?
O39 Cd1 N6 138.6(5) . . ?
O39 Cd1 N9 127.8(5) 11_655 11_655 ?
O39 Cd1 N9 127.8(5) . . ?
O39 Cd1 N9 120.6(5) . 11_655 ?
O39 Cd1 N9 120.6(5) 11_655 . ?
O39 Cd1 N12 93.7(5) 11_655 11_655 ?
O39 Cd1 N12 143.4(5) . 11_655 ?
O39 Cd1 N12 143.4(5) 11_655 . ?
O39 Cd1 N12 93.7(5) . . ?
O39 Cd1 O39 49.8(7) 11_655 . ?
C20 Cd2 C29 117.90(15) 6 . ?
C20 Cd2 C29 117.90(15) 6 11 ?
O21 Cd2 C20 25.5(3) 16_466 6 ?
O21 Cd2 C20 25.5(3) 6 6 ?
O21 Cd2 O21 49.2(6) 16_466 6 ?
O21 Cd2 C29 92.4(3) 16_466 . ?
O21 Cd2 C29 140.0(3) 6 . ?
O21 Cd2 C29 140.0(3) 16_466 11 ?
O21 Cd2 C29 92.4(3) 6 11 ?
C29 Cd2 C29 120.8(3) 11 . ?
O30 Cd2 C20 123.1(2) 11 6 ?
O30 Cd2 C20 123.1(2) . 6 ?
O30 Cd2 O21 148.3(3) . 6 ?
O30 Cd2 O21 101.8(4) 11 6 ?
O30 Cd2 O21 101.8(4) . 16_466 ?
O30 Cd2 O21 148.3(3) 11 16_466 ?
O30 Cd2 C29 118.0(2) . 11 ?
O30 Cd2 C29 28.38(18) 11 11 ?
O30 Cd2 C29 28.38(18) . . ?
O30 Cd2 C29 118.0(2) 11 . ?
O30 Cd2 O30 101.7(3) . 11 ?
O30 Cd2 O31 126.4(2) . 11 ?
O30 Cd2 O31 55.91(17) 11 11 ?
O30 Cd2 O31 55.91(17) . . ?
O30 Cd2 O31 126.4(2) 11 . ?
O31 Cd2 C20 108.2(3) 11 6 ?
O31 Cd2 C20 108.2(3) . 6 ?
O31 Cd2 O21 84.6(3) 11 6 ?
O31 Cd2 O21 121.7(4) 11 16_466 ?
O31 Cd2 O21 121.7(4) . 6 ?
O31 Cd2 O21 84.6(3) . 16_466 ?
O31 Cd2 C29 27.57(17) 11 11 ?
O31 Cd2 C29 27.57(17) . . ?
O31 Cd2 C29 114.04(19) 11 . ?
O31 Cd2 C29 114.04(19) . 11 ?
O31 Cd2 O31 96.1(2) 11 . ?
C4 N3 Cd1 106.4(7) . . ?
C14 N3 Cd1 106.6(9) . . ?
C14 N3 C4 110.8(13) . . ?
C15 N3 Cd1 108.3(6) . . ?
C15 N3 C4 111.7(9) . . ?
C15 N3 C14 112.7(9) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 N3 110.6(12) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N6 C5 C4 112.9(13) . . ?
N6 C5 H5A 109.0 . . ?
N6 C5 H5B 109.0 . . ?
C5 N6 Cd1 108.4(10) . . ?
C5 N6 C7 114.1(14) . . ?
C7 N6 Cd1 102.6(9) . . ?
C22 N6 Cd1 110.9(9) . . ?
C22 N6 C5 111.1(12) . . ?
C22 N6 C7 109.4(11) . . ?
N6 C7 H7A 109.0 . . ?
N6 C7 H7B 109.0 . . ?
N6 C7 C8 112.9(13) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N9 C8 C7 111.6(15) . . ?
N9 C8 H8A 109.3 . . ?
N9 C8 H8B 109.3 . . ?
C8 N9 Cd1 109.4(10) . . ?
C8 N9 C10 110.8(13) . . ?
C8 N9 C32 112.4(10) . . ?
C10 N9 Cd1 104.8(6) . . ?
C10 N9 C32 112.9(7) . . ?
C32 N9 Cd1 106.1(5) . . ?
N9 C10 H10A 109.0 . . ?
N9 C10 H10B 109.0 . . ?
N9 C10 C11 112.9(11) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 N12 112.6(13) . . ?
H11A C11 H11B 107.8 . . ?
N12 C11 H11A 109.1 . . ?
N12 C11 H11B 109.1 . . ?
C11 N12 Cd1 103.1(11) . . ?
C13 N12 Cd1 104.8(10) . . ?
C13 N12 C11 110.5(15) . . ?
C13 N12 C22 112.0(13) . 11_655 ?
C22 N12 Cd1 109.8(9) 11_655 . ?
C22 N12 C11 115.7(12) 11_655 . ?
N12 C13 H13A 109.5 . . ?
N12 C13 H13B 109.5 . . ?
N12 C13 C14 110.9(13) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N3 C14 C13 112.6(11) . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 N3 16.6(10) . 11_655 ?
N3 C15 H15 106(4) 11_655 . ?
N3 C15 H15 91(4) . . ?
N3 C15 C16 117.9(8) 11_655 . ?
N3 C15 C16 117.9(8) . . ?
C16 C15 H15 112(4) . . ?
C17 C16 C15 119.0(5) 11_655 . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 C17 121.6(10) 11_655 . ?
C16 C17 H17 121.5 . . ?
C16 C17 C18 117.0(9) . . ?
C18 C17 H17 121.5 . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.4(9) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C18 114.1(12) . 11_655 ?
C18 C19 C20 122.0(6) . . ?
C18 C19 C20 122.0(6) 11_655 . ?
C19 C20 Cd2 158.3(11) . 6_554 ?
O21 C20 Cd2 65.9(9) 11_655 6_554 ?
O21 C20 Cd2 65.9(9) . 6_554 ?
O21 C20 C19 117.9(10) 11_655 . ?
O21 C20 C19 117.9(10) . . ?
O21 C20 O21 124(2) 11_655 . ?
C20 O21 Cd2 88.5(10) . 6_554 ?
N6 C22 N12 19.5(7) . 11_655 ?
N6 C22 H22A 95(4) . . ?
N6 C22 H22B 120(4) . . ?
N6 C22 C23 116.1(8) . . ?
N12 C22 H22A 111(4) 11_655 . ?
N12 C22 H22B 104(4) 11_655 . ?
H22A C22 H22B 104(5) . . ?
C23 C22 N12 117.9(8) . 11_655 ?
C23 C22 H22A 109(4) . . ?
C23 C22 H22B 110(4) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 C28 119.1(5) . . ?
C28 C23 C22 120.5(6) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(5) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C29 119.8(6) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 C29 120.5(5) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 120.3 . . ?
C27 C28 C23 119.3(6) . . ?
C27 C28 H28 120.3 . . ?
C26 C29 Cd2 175.0(4) . . ?
O30 C29 Cd2 59.4(3) . . ?
O30 C29 C26 119.1(5) . . ?
O31 C29 Cd2 62.0(3) . . ?
O31 C29 C26 119.6(6) . . ?
O31 C29 O30 121.2(5) . . ?
C29 O30 Cd2 92.3(4) . . ?
C29 O31 Cd2 90.5(4) . . ?
N9 C32 N9 22.7(7) 11_655 . ?
N9 C32 H32 121(2) 11_655 . ?
N9 C32 H32 143(2) . . ?
N9 C32 C33 115.6(7) 11_655 . ?
N9 C32 C33 115.6(7) . . ?
C33 C32 H32 82(4) . . ?
C34 C33 C32 121.7(4) 11_655 . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 C34 116.5(8) 11_655 . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(7) . 2_665 ?
C35 C34 H34 119.6 2_665 . ?
C34 C35 H35 119.3 2_664 . ?
C36 C35 C34 121.5(7) . 2_664 ?
C36 C35 H35 119.3 . . ?
C35 C36 C35 118.2(8) . 11_655 ?
C35 C36 C37 120.7(4) 11_655 . ?
C35 C36 C37 120.7(4) . . ?
C36 C37 Cd1 176.0(6) . . ?
O38 C37 Cd1 60.9(10) . . ?
O38 C37 Cd1 60.9(10) 11_655 . ?
O38 C37 C36 120.6(10) 11_655 . ?
O38 C37 C36 120.6(10) . . ?
O38 C37 O38 106.8(16) 11_655 . ?
O39 C37 Cd1 61.2(9) 11_655 . ?
O39 C37 Cd1 61.2(9) . . ?
O39 C37 C36 117.3(9) 11_655 . ?
O39 C37 C36 117.3(9) . . ?
O39 C37 O38 38.3(7) . . ?
O39 C37 O38 122.1(9) 11_655 . ?
O39 C37 O38 122.1(9) . 11_655 ?
O39 C37 O38 38.3(7) 11_655 11_655 ?
O39 C37 O39 110.0(19) . 11_655 ?
C37 O38 Cd1 91.5(11) . . ?
C37 O39 Cd1 92.1(9) . . ?

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
Cd1 N3 C4 C5 45.8(13) . . . . ?
Cd1 N3 C14 C13 35.4(15) . . . . ?
Cd1 N3 C15 N3 -81.7(5) . . . 11_655 ?
Cd1 N3 C15 C16 -176.1(3) . . . . ?
Cd1 N6 C7 C8 45.8(14) . . . . ?
Cd1 N6 C22 N12 -79(4) . . . 11_655 ?
Cd1 N6 C22 C23 -179.2(5) . . . . ?
Cd1 N9 C10 C11 50.6(13) . . . . ?
Cd1 N9 C32 N9 -79.1(3) . . . 11_655 ?
Cd1 N9 C32 C33 -174.6(2) . . . . ?
Cd1 N12 C13 C14 48.1(14) . . . . ?
N3 Cd1 N3 C4 -40.8(8) 11_655 . . . ?
N3 Cd1 N3 C14 -159.1(8) 11_655 . . . ?
N3 Cd1 N3 C15 79.5(7) 11_655 . . . ?
N3 Cd1 N6 C5 -7.5(11) . . . . ?
N3 Cd1 N6 C5 -3.5(10) 11_655 . . . ?
N3 Cd1 N6 C7 117.5(10) 11_655 . . . ?
N3 Cd1 N6 C7 113.5(9) . . . . ?
N3 Cd1 N6 C22 -125.8(8) 11_655 . . . ?
N3 Cd1 N6 C22 -129.8(8) . . . . ?
N3 Cd1 N9 C8 -73.8(12) . . . . ?
N3 Cd1 N9 C8 -61.1(12) 11_655 . . . ?
N3 Cd1 N9 C10 45.1(8) . . . . ?
N3 Cd1 N9 C10 57.8(8) 11_655 . . . ?
N3 Cd1 N9 C32 164.7(5) . . . . ?
N3 Cd1 N9 C32 177.4(5) 11_655 . . . ?
N3 Cd1 N12 C11 -137.7(11) . . . . ?
N3 Cd1 N12 C11 -132.8(10) 11_655 . . . ?
N3 Cd1 N12 C13 -22.0(10) . . . . ?
N3 Cd1 N12 C13 -17.1(11) 11_655 . . . ?
N3 Cd1 N12 C22 98.5(8) . . . 11_655 ?
N3 Cd1 N12 C22 103.4(8) 11_655 . . 11_655 ?
N3 Cd1 C37 C36 5.8(4) . . . . ?
N3 Cd1 C37 C36 -5.8(4) 11_655 . . . ?
N3 Cd1 C37 O38 107.5(10) 11_655 . . 11_655 ?
N3 Cd1 C37 O38 -107.5(10) . . . . ?
N3 Cd1 C37 O38 -119.1(9) 11_655 . . . ?
N3 Cd1 C37 O38 119.1(9) . . . 11_655 ?
N3 Cd1 C37 O39 -75.0(11) 11_655 . . . ?
N3 Cd1 C37 O39 -63.5(11) . . . . ?
N3 Cd1 C37 O39 75.0(11) . . . 11_655 ?
N3 Cd1 C37 O39 63.5(11) 11_655 . . 11_655 ?
N3 Cd1 O38 C37 76.3(10) 11_655 . . . ?
N3 Cd1 O38 C37 87.0(9) . . . . ?
N3 Cd1 O39 C37 114.6(10) 11_655 . . . ?
N3 Cd1 O39 C37 124.3(10) . . . . ?
N3 C4 C5 N6 -57.1(16) . . . . ?
N3 C15 C16 C17 -103.2(10) 11_655 . . 11_655 ?
N3 C15 C16 C17 103.2(10) . . . . ?
N3 C15 C16 C17 84.4(12) 11_655 . . . ?
N3 C15 C16 C17 -84.4(12) . . . 11_655 ?
C4 N3 C14 C13 -80.0(15) . . . . ?
C4 N3 C15 N3 35.2(9) . . . 11_655 ?
C4 N3 C15 C16 -59.3(11) . . . . ?
C4 C5 N6 Cd1 35.7(15) . . . . ?
C4 C5 N6 C7 -77.9(17) . . . . ?
C4 C5 N6 C22 157.9(12) . . . . ?
C5 N6 C7 C8 162.8(15) . . . . ?
C5 N6 C22 N12 160(4) . . . 11_655 ?
C5 N6 C22 C23 60.1(13) . . . . ?
N6 Cd1 N3 C4 117.1(9) 11_655 . . . ?
N6 Cd1 N3 C4 -19.9(9) . . . . ?
N6 Cd1 N3 C14 -1.2(9) 11_655 . . . ?
N6 Cd1 N3 C14 -138.2(9) . . . . ?
N6 Cd1 N3 C15 100.4(8) . . . . ?
N6 Cd1 N3 C15 -122.7(8) 11_655 . . . ?
N6 Cd1 N6 C5 -58.3(14) 11_655 . . . ?
N6 Cd1 N6 C7 62.7(12) 11_655 . . . ?
N6 Cd1 N6 C22 179.4(3) 11_655 . . . ?
N6 Cd1 N9 C8 -136.1(11) 11_655 . . . ?
N6 Cd1 N9 C8 -9.8(11) . . . . ?
N6 Cd1 N9 C10 109.1(8) . . . . ?
N6 Cd1 N9 C10 -17.2(8) 11_655 . . . ?
N6 Cd1 N9 C32 -131.2(6) . . . . ?
N6 Cd1 N9 C32 102.5(6) 11_655 . . . ?
N6 Cd1 N12 C11 -165(4) 11_655 . . . ?
N6 Cd1 N12 C11 -72.3(11) . . . . ?
N6 Cd1 N12 C13 43.3(13) . . . . ?
N6 Cd1 N12 C13 -50(3) 11_655 . . . ?
N6 Cd1 N12 C22 163.8(7) . . . 11_655 ?
N6 Cd1 N12 C22 71(3) 11_655 . . 11_655 ?
N6 Cd1 C37 C36 -82.3(4) . . . . ?
N6 Cd1 C37 C36 82.3(4) 11_655 . . . ?
N6 Cd1 C37 O38 -31.0(10) 11_655 . . . ?
N6 Cd1 C37 O38 -164.4(9) 11_655 . . 11_655 ?
N6 Cd1 C37 O38 31.0(10) . . . 11_655 ?
N6 Cd1 C37 O38 164.4(9) . . . . ?
N6 Cd1 C37 O39 -151.5(11) . . . . ?
N6 Cd1 C37 O39 151.5(11) 11_655 . . 11_655 ?
N6 Cd1 C37 O39 -13.0(12) . . . 11_655 ?
N6 Cd1 C37 O39 13.0(12) 11_655 . . . ?
N6 Cd1 O38 C37 152.5(9) 11_655 . . . ?
N6 Cd1 O38 C37 -23.2(13) . . . . ?
N6 Cd1 O39 C37 -168.3(10) 11_655 . . . ?
N6 Cd1 O39 C37 40.3(14) . . . . ?
N6 C7 C8 N9 -60(2) . . . . ?
N6 C22 C23 C24 -85.9(9) . . . . ?
N6 C22 C23 C28 93.1(9) . . . . ?
C7 N6 C22 N12 33(3) . . . 11_655 ?
C7 N6 C22 C23 -66.8(12) . . . . ?
C7 C8 N9 Cd1 37.6(18) . . . . ?
C7 C8 N9 C10 -77.5(17) . . . . ?
C7 C8 N9 C32 155.2(12) . . . . ?
C8 N9 C10 C11 168.5(14) . . . . ?
C8 N9 C32 N9 161.4(11) . . . 11_655 ?
C8 N9 C32 C33 65.8(12) . . . . ?
N9 Cd1 N3 C4 61.6(10) 11_655 . . . ?
N9 Cd1 N3 C4 44.2(10) . . . . ?
N9 Cd1 N3 C14 -56.7(10) 11_655 . . . ?
N9 Cd1 N3 C14 -74.1(10) . . . . ?
N9 Cd1 N3 C15 -178.1(5) 11_655 . . . ?
N9 Cd1 N3 C15 164.4(5) . . . . ?
N9 Cd1 N6 C5 -139.8(12) . . . . ?
N9 Cd1 N6 C5 -133.3(11) 11_655 . . . ?
N9 Cd1 N6 C7 -12.3(9) 11_655 . . . ?
N9 Cd1 N6 C7 -18.8(8) . . . . ?
N9 Cd1 N6 C22 97.9(8) . . . . ?
N9 Cd1 N6 C22 104.4(7) 11_655 . . . ?
N9 Cd1 N9 C8 -162.6(11) 11_655 . . . ?
N9 Cd1 N9 C10 -43.7(7) 11_655 . . . ?
N9 Cd1 N9 C32 76.0(4) 11_655 . . . ?
N9 Cd1 N12 C11 -0.7(9) 11_655 . . . ?
N9 Cd1 N12 C11 -6.5(9) . . . . ?
N9 Cd1 N12 C13 115.0(12) 11_655 . . . ?
N9 Cd1 N12 C13 109.2(11) . . . . ?
N9 Cd1 N12 C22 -124.5(10) 11_655 . . 11_655 ?
N9 Cd1 N12 C22 -130.3(9) . . . 11_655 ?
N9 Cd1 C37 C36 -171.9(3) . . . . ?
N9 Cd1 C37 C36 171.9(3) 11_655 . . . ?
N9 Cd1 C37 O38 58.6(9) 11_655 . . . ?
N9 Cd1 C37 O38 74.8(9) . . . . ?
N9 Cd1 C37 O38 -58.6(9) . . . 11_655 ?
N9 Cd1 C37 O38 -74.8(9) 11_655 . . 11_655 ?
N9 Cd1 C37 O39 -118.8(11) 11_655 . . 11_655 ?
N9 Cd1 C37 O39 118.8(11) . . . . ?
N9 Cd1 C37 O39 102.7(11) 11_655 . . . ?
N9 Cd1 C37 O39 -102.7(11) . . . 11_655 ?
N9 Cd1 O38 C37 -116.5(8) . . . . ?
N9 Cd1 O38 C37 -129.7(8) 11_655 . . . ?
N9 Cd1 O39 C37 -77.8(11) . . . . ?
N9 Cd1 O39 C37 -92.6(10) 11_655 . . . ?
N9 C10 C11 N12 -62.3(18) . . . . ?
N9 C32 C33 C34 104.0(10) . . . . ?
N9 C32 C33 C34 -104.0(10) 11_655 . . 11_655 ?
N9 C32 C33 C34 78.8(11) 11_655 . . . ?
N9 C32 C33 C34 -78.8(11) . . . 11_655 ?
C10 N9 C32 N9 35.1(7) . . . 11_655 ?
C10 N9 C32 C33 -60.4(8) . . . . ?
C10 C11 N12 Cd1 35.3(16) . . . . ?
C10 C11 N12 C13 -76.2(19) . . . . ?
C10 C11 N12 C22 155.2(14) . . . 11_655 ?
C11 N12 C13 C14 158.5(14) . . . . ?
N12 Cd1 N3 C4 -13.2(9) 11_655 . . . ?
N12 Cd1 N3 C4 111.0(9) . . . . ?
N12 Cd1 N3 C14 -131.5(9) 11_655 . . . ?
N12 Cd1 N3 C14 -7.3(9) . . . . ?
N12 Cd1 N3 C15 107.1(8) 11_655 . . . ?
N12 Cd1 N3 C15 -128.7(8) . . . . ?
N12 Cd1 N6 C5 -154(4) 11_655 . . . ?
N12 Cd1 N6 C5 -73.3(12) . . . . ?
N12 Cd1 N6 C7 47.7(11) . . . . ?
N12 Cd1 N6 C7 -33(3) 11_655 . . . ?
N12 Cd1 N6 C22 84(4) 11_655 . . . ?
N12 Cd1 N6 C22 164.4(6) . . . . ?
N12 Cd1 N9 C8 -140.5(12) . . . . ?
N12 Cd1 N9 C8 -6.5(11) 11_655 . . . ?
N12 Cd1 N9 C10 112.4(8) 11_655 . . . ?
N12 Cd1 N9 C10 -21.6(8) . . . . ?
N12 Cd1 N9 C32 -128.0(7) 11_655 . . . ?
N12 Cd1 N9 C32 98.1(6) . . . . ?
N12 Cd1 N12 C11 -57.9(14) 11_655 . . . ?
N12 Cd1 N12 C13 57.8(14) 11_655 . . . ?
N12 Cd1 N12 C22 178.3(3) 11_655 . . 11_655 ?
N12 Cd1 C37 C36 95.9(4) . . . . ?
N12 Cd1 C37 C36 -95.9(4) 11_655 . . . ?
N12 Cd1 C37 O38 150.8(9) 11_655 . . . ?
N12 Cd1 C37 O38 -150.8(9) . . . 11_655 ?
N12 Cd1 C37 O38 17.4(10) 11_655 . . 11_655 ?
N12 Cd1 C37 O38 -17.4(10) . . . . ?
N12 Cd1 C37 O39 165.1(11) . . . 11_655 ?
N12 Cd1 C37 O39 -26.7(12) 11_655 . . 11_655 ?
N12 Cd1 C37 O39 -165.1(11) 11_655 . . . ?
N12 Cd1 C37 O39 26.7(12) . . . . ?
N12 Cd1 O38 C37 164.7(9) . . . . ?
N12 Cd1 O38 C37 -42.7(13) 11_655 . . . ?
N12 Cd1 O39 C37 -156.6(10) . . . . ?
N12 Cd1 O39 C37 22.4(16) 11_655 . . . ?
N12 C13 C14 N3 -60.3(18) . . . . ?
N12 C22 C23 C24 -107.7(10) 11_655 . . . ?
N12 C22 C23 C28 71.3(10) 11_655 . . . ?
C14 N3 C4 C5 161.3(13) . . . . ?
C14 N3 C15 N3 160.7(9) . . . 11_655 ?
C14 N3 C15 C16 66.3(11) . . . . ?
C15 N3 C4 C5 -72.2(12) . . . . ?
C15 N3 C14 C13 154.0(11) . . . . ?
C15 C16 C17 C18 -178.2(10) . . . . ?
C16 C17 C18 C19 -17.8(19) . . . . ?
C17 C16 C17 C18 10(2) 11_655 . . . ?
C17 C18 C19 C18 25(2) . . . 11_655 ?
C17 C18 C19 C20 -170.2(13) . . . . ?
C18 C19 C20 Cd2 -98.0(14) 11_655 . . 6_554 ?
C18 C19 C20 Cd2 98.1(14) . . . 6_554 ?
C18 C19 C20 O21 167.3(17) 11_655 . . 11_655 ?
C18 C19 C20 O21 -167.3(17) . . . . ?
C18 C19 C20 O21 -3(2) 11_655 . . . ?
C18 C19 C20 O21 3(2) . . . 11_655 ?
C19 C20 O21 Cd2 -156.2(13) . . . 6_554 ?
C20 Cd2 C29 C26 35(5) 6 . . . ?
C20 Cd2 C29 O30 108.6(6) 6 . . . ?
C20 Cd2 C29 O31 -75.6(6) 6 . . . ?
C20 Cd2 O30 C29 -88.3(6) 6 . . . ?
C20 Cd2 O31 C29 115.7(5) 6 . . . ?
O21 Cd2 C29 C26 37(5) 16_466 . . . ?
O21 Cd2 C29 C26 51(5) 6 . . . ?
O21 Cd2 C29 O30 110.7(5) 16_466 . . . ?
O21 Cd2 C29 O30 125.4(6) 6 . . . ?
O21 Cd2 C29 O31 -58.8(6) 6 . . . ?
O21 Cd2 C29 O31 -73.5(5) 16_466 . . . ?
O21 Cd2 O30 C29 -72.7(5) 16_466 . . . ?
O21 Cd2 O30 C29 -94.1(8) 6 . . . ?
O21 Cd2 O31 C29 105.9(5) 16_466 . . . ?
O21 Cd2 O31 C29 139.8(4) 6 . . . ?
O21 C20 O21 Cd2 34(2) 11_655 . . 6_554 ?
C22 N6 C7 C8 -72.0(15) . . . . ?
C22 N12 C13 C14 -70.9(15) 11_655 . . . ?
C22 C23 C24 C25 178.1(7) . . . . ?
C22 C23 C28 C27 -178.9(6) . . . . ?
C23 C24 C25 C26 1.5(13) . . . . ?
C24 C23 C28 C27 0.1(10) . . . . ?
C24 C25 C26 C27 -1.2(11) . . . . ?
C24 C25 C26 C29 -179.0(7) . . . . ?
C25 C26 C27 C28 0.3(10) . . . . ?
C25 C26 C29 Cd2 70(5) . . . . ?
C25 C26 C29 O30 -1.5(9) . . . . ?
C25 C26 C29 O31 177.3(6) . . . . ?
C26 C27 C28 C23 0.2(10) . . . . ?
C26 C29 O30 Cd2 174.5(5) . . . . ?
C26 C29 O31 Cd2 -174.6(5) . . . . ?
C27 C26 C29 Cd2 -108(5) . . . . ?
C27 C26 C29 O30 -179.2(6) . . . . ?
C27 C26 C29 O31 -0.4(9) . . . . ?
C28 C23 C24 C25 -1.0(12) . . . . ?
C29 Cd2 C29 C26 -167(5) 11 . . . ?
C29 Cd2 C29 O30 -92.6(5) 11 . . . ?
C29 Cd2 C29 O31 83.2(5) 11 . . . ?
C29 Cd2 O30 C29 103.7(5) 11 . . . ?
C29 Cd2 O31 C29 -111.0(4) 11 . . . ?
C29 C26 C27 C28 178.1(6) . . . . ?
O30 Cd2 C29 C26 -74(5) . . . . ?
O30 Cd2 C29 C26 -134(5) 11 . . . ?
O30 Cd2 C29 O30 -60.1(4) 11 . . . ?
O30 Cd2 C29 O31 115.8(4) 11 . . . ?
O30 Cd2 C29 O31 175.9(7) . . . . ?
O30 Cd2 O30 C29 128.6(3) 11 . . . ?
O30 Cd2 O31 C29 -2.4(4) . . . . ?
O30 Cd2 O31 C29 -81.2(4) 11 . . . ?
O30 C29 O31 Cd2 4.2(7) . . . . ?
O31 Cd2 C29 C26 163(5) 11 . . . ?
O31 Cd2 C29 C26 110(5) . . . . ?
O31 Cd2 C29 O30 -122.8(4) 11 . . . ?
O31 Cd2 C29 O30 -175.9(7) . . . . ?
O31 Cd2 C29 O31 53.0(4) 11 . . . ?
O31 Cd2 O30 C29 72.5(5) 11 . . . ?
O31 Cd2 O30 C29 2.3(4) . . . . ?
O31 Cd2 O31 C29 -132.8(3) 11 . . . ?
O31 C29 O30 Cd2 -4.3(7) . . . . ?
C32 N9 C10 C11 -64.4(13) . . . . ?
C32 C33 C34 C35 176.0(10) . . . 2_665 ?
C34 C33 C34 C35 -1(2) 11_655 . . 2_665 ?
C34 C35 C36 C35 10(2) 2_664 . . 11_655 ?
C34 C35 C36 C37 -177.0(10) 2_664 . . . ?
C35 C36 C37 Cd1 93.4(9) . . . . ?
C35 C36 C37 Cd1 -93.4(9) 11_655 . . . ?
C35 C36 C37 O38 155.4(12) 11_655 . . 11_655 ?
C35 C36 C37 O38 -17.8(16) . . . 11_655 ?
C35 C36 C37 O38 -155.4(12) . . . . ?
C35 C36 C37 O38 17.8(16) 11_655 . . . ?
C35 C36 C37 O39 26.2(16) . . . 11_655 ?
C35 C36 C37 O39 -160.6(13) 11_655 . . 11_655 ?
C35 C36 C37 O39 160.6(13) . . . . ?
C35 C36 C37 O39 -26.2(16) 11_655 . . . ?
C36 C37 O38 Cd1 -175.7(7) . . . . ?
C36 C37 O39 Cd1 -175.8(6) . . . . ?
O38 Cd1 N3 C4 -163.9(8) . . . . ?
O38 Cd1 N3 C4 -103.5(9) 11_655 . . . ?
O38 Cd1 N3 C14 138.2(9) 11_655 . . . ?
O38 Cd1 N3 C14 77.7(9) . . . . ?
O38 Cd1 N3 C15 16.8(10) 11_655 . . . ?
O38 Cd1 N3 C15 -43.7(9) . . . . ?
O38 Cd1 N6 C5 116.4(12) . . . . ?
O38 Cd1 N6 C5 118.5(11) 11_655 . . . ?
O38 Cd1 N6 C7 -120.5(9) 11_655 . . . ?
O38 Cd1 N6 C7 -122.6(10) . . . . ?
O38 Cd1 N6 C22 -3.8(8) 11_655 . . . ?
O38 Cd1 N6 C22 -5.9(12) . . . . ?
O38 Cd1 N9 C8 131.6(11) . . . . ?
O38 Cd1 N9 C8 79.8(11) 11_655 . . . ?
O38 Cd1 N9 C10 -161.3(7) 11_655 . . . ?
O38 Cd1 N9 C10 -109.5(7) . . . . ?
O38 Cd1 N9 C32 10.1(6) . . . . ?
O38 Cd1 N9 C32 -41.7(6) 11_655 . . . ?
O38 Cd1 N12 C11 88.9(12) 11_655 . . . ?
O38 Cd1 N12 C11 101.7(10) . . . . ?
O38 Cd1 N12 C13 -142.6(11) . . . . ?
O38 Cd1 N12 C13 -155.4(10) 11_655 . . . ?
O38 Cd1 N12 C22 -22.1(9) . . . 11_655 ?
O38 Cd1 N12 C22 -34.9(13) 11_655 . . 11_655 ?
O38 Cd1 C37 C36 -113.3(9) 11_655 . . . ?
O38 Cd1 C37 C36 113.3(9) . . . . ?
O38 Cd1 C37 O38 -133.4(18) . . . 11_655 ?
O38 Cd1 C37 O38 133.4(18) 11_655 . . . ?
O38 Cd1 C37 O39 -44.1(8) 11_655 . . 11_655 ?
O38 Cd1 C37 O39 -177.5(18) . . . 11_655 ?
O38 Cd1 C37 O39 177.5(18) 11_655 . . . ?
O38 Cd1 C37 O39 44.1(8) . . . . ?
O38 Cd1 O38 C37 -25.9(10) 11_655 . . . ?
O38 Cd1 O39 C37 -72.4(15) . . . . ?
O38 Cd1 O39 C37 -1.4(10) 11_655 . . . ?
O38 C37 O38 Cd1 41.5(16) 11_655 . . . ?
O38 C37 O39 Cd1 79(2) . . . . ?
O38 C37 O39 Cd1 2.6(18) 11_655 . . . ?
O39 Cd1 N3 C4 -106.4(9) 11_655 . . . ?
O39 Cd1 N3 C4 -157.5(9) . . . . ?
O39 Cd1 N3 C14 135.3(9) 11_655 . . . ?
O39 Cd1 N3 C14 84.2(9) . . . . ?
O39 Cd1 N3 C15 -37.3(8) . . . . ?
O39 Cd1 N3 C15 13.9(8) 11_655 . . . ?
O39 Cd1 N6 C5 85.7(13) . . . . ?
O39 Cd1 N6 C5 98.8(12) 11_655 . . . ?
O39 Cd1 N6 C7 -140.1(10) 11_655 . . . ?
O39 Cd1 N6 C7 -153.3(8) . . . . ?
O39 Cd1 N6 C22 -23.5(8) 11_655 . . . ?
O39 Cd1 N6 C22 -36.6(11) . . . . ?
O39 Cd1 N9 C8 72.9(11) 11_655 . . . ?
O39 Cd1 N9 C8 133.5(11) . . . . ?
O39 Cd1 N9 C10 -168.2(7) 11_655 . . . ?
O39 Cd1 N9 C10 -107.6(7) . . . . ?
O39 Cd1 N9 C32 -48.5(6) 11_655 . . . ?
O39 Cd1 N9 C32 12.1(7) . . . . ?
O39 Cd1 N12 C11 121.4(11) . . . . ?
O39 Cd1 N12 C11 120.9(11) 11_655 . . . ?
O39 Cd1 N12 C13 -123.0(11) . . . . ?
O39 Cd1 N12 C13 -123.4(12) 11_655 . . . ?
O39 Cd1 N12 C22 -2.5(9) . . . 11_655 ?
O39 Cd1 N12 C22 -2.9(14) 11_655 . . 11_655 ?
O39 Cd1 C37 C36 69.2(11) . . . . ?
O39 Cd1 C37 C36 -69.2(11) 11_655 . . . ?
O39 Cd1 C37 O38 177.5(18) 11_655 . . . ?
O39 Cd1 C37 O38 -44.1(8) . . . . ?
O39 Cd1 C37 O38 44.1(8) 11_655 . . 11_655 ?
O39 Cd1 C37 O38 -177.5(18) . . . 11_655 ?
O39 Cd1 C37 O39 -138(2) 11_655 . . . ?
O39 Cd1 C37 O39 138(2) . . . 11_655 ?
O39 Cd1 O38 C37 68.0(16) . . . . ?
O39 Cd1 O38 C37 -1.4(10) 11_655 . . . ?
O39 Cd1 O39 C37 23.0(11) 11_655 . . . ?
O39 C37 O38 Cd1 2.6(18) 11_655 . . . ?
O39 C37 O38 Cd1 -79(2) . . . . ?
O39 C37 O39 Cd1 -38.2(16) 11_655 . . . ?

_database_code_depnum_ccdc_archive 'CCDC 977250'
