# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1021084'
_audit_update_record             
;
2014-08-25 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C155 H112 Cd4 N12 O19'
_chemical_formula_sum            'C155 H112 Cd4 N12 O19'
_chemical_formula_weight         2896.17

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 -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2   '
_symmetry_space_group_name_hall  ' C 2y '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.950(2)
_cell_length_b                   39.508(3)
_cell_length_c                   10.2785(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7370(10)
_cell_angle_gamma                90.00
_cell_volume                     11697.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14671
_cell_measurement_theta_min      2.217
_cell_measurement_theta_max      25.399

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2940
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8893
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            42952
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         0.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             20441
_reflns_number_gt                18400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(1)
_refine_ls_number_reflns         20441
_refine_ls_number_parameters     848
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.093
_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
Cd1 Cd 0.239664(8) 0.676039(6) -0.05537(2) 0.03727(8) Uani 1 1 d . . .
Cd2 Cd 0.232163(7) 0.686339(6) 0.45716(2) 0.03665(8) Uani 1 1 d . . .
O1 O 0.30626(7) 0.67952(9) 0.5723(2) 0.0492(7) Uani 1 1 d . . .
O2 O 0.30185(7) 0.66966(8) 0.3629(2) 0.0529(7) Uani 1 1 d . . .
O3 O 0.17394(8) 0.68258(11) 0.3028(3) 0.0651(9) Uani 1 1 d . . .
O4 O 0.19887(8) 0.69567(8) 0.1108(3) 0.0559(8) Uani 1 1 d . . .
O5 O 0.17733(8) 0.67064(8) -0.2054(3) 0.0496(7) Uani 1 1 d . . .
O6 O 0.19766(8) 0.70381(7) -0.3660(3) 0.0475(6) Uani 1 1 d . . .
N1 N 0.22594(12) 0.62129(8) 0.0134(3) 0.0467(8) Uani 1 1 d . . .
N2 N 0.13824(11) 0.42779(8) 0.2448(3) 0.0464(8) Uani 1 1 d . . .
N3 N 0.23753(11) 0.23044(8) 0.0936(4) 0.0497(8) Uani 1 1 d . . .
N4 N 0.21525(10) 0.62965(8) 0.5002(3) 0.0435(7) Uani 1 1 d U . .
N5 N 0.13690(11) 0.43360(8) 0.7441(3) 0.0479(8) Uani 1 1 d . . .
N6 N 0.25320(13) 0.24201(9) 0.5889(4) 0.0527(9) Uani 1 1 d . . .
C1 C 0.22947(16) 0.61289(11) 0.1387(4) 0.0557(11) Uani 1 1 d . . .
H1 H 0.2384 0.6296 0.2000 0.067 Uiso 1 1 calc R . .
C2 C 0.22084(15) 0.58161(10) 0.1828(4) 0.0538(10) Uani 1 1 d . . .
H2 H 0.2242 0.5773 0.2722 0.065 Uiso 1 1 calc R . .
C3 C 0.20707(15) 0.55583(10) 0.0962(4) 0.0518(10) Uani 1 1 d . . .
C4 C 0.2030(2) 0.56477(12) -0.0354(4) 0.0787(16) Uani 1 1 d . . .
H4 H 0.1943 0.5486 -0.0987 0.094 Uiso 1 1 calc R . .
C5 C 0.2118(2) 0.59758(12) -0.0727(5) 0.0727(15) Uani 1 1 d . . .
H5 H 0.2077 0.6032 -0.1610 0.087 Uiso 1 1 calc R . .
C6 C 0.19288(15) 0.52138(10) 0.1387(4) 0.0487(10) Uani 1 1 d . . .
C7 C 0.17803(15) 0.51673(10) 0.2606(4) 0.0518(10) Uani 1 1 d . . .
H7 H 0.1789 0.5349 0.3182 0.062 Uiso 1 1 calc R . .
C8 C 0.16192(14) 0.48592(10) 0.3002(4) 0.0503(10) Uani 1 1 d . . .
H8 H 0.1526 0.4835 0.3837 0.060 Uiso 1 1 calc R . .
C9 C 0.15957(13) 0.45811(9) 0.2142(4) 0.0448(9) Uani 1 1 d . . .
C10 C 0.17828(13) 0.46247(10) 0.0943(4) 0.0489(10) Uani 1 1 d . . .
H10 H 0.1796 0.4441 0.0385 0.059 Uiso 1 1 calc R . .
C11 C 0.19463(14) 0.49341(10) 0.0576(4) 0.0498(10) Uani 1 1 d . . .
H11 H 0.2069 0.4956 -0.0222 0.060 Uiso 1 1 calc R . .
C12 C 0.15561(13) 0.39637(9) 0.2082(4) 0.0441(9) Uani 1 1 d . . .
C13 C 0.20178(14) 0.38910(10) 0.2290(4) 0.0478(9) Uani 1 1 d . . .
H13 H 0.2223 0.4059 0.2621 0.057 Uiso 1 1 calc R . .
C14 C 0.21904(14) 0.35735(10) 0.2022(4) 0.0489(10) Uani 1 1 d . . .
H14 H 0.2507 0.3530 0.2162 0.059 Uiso 1 1 calc R . .
C15 C 0.18862(13) 0.33212(9) 0.1545(4) 0.0425(9) Uani 1 1 d . . .
C16 C 0.14242(13) 0.33968(10) 0.1282(4) 0.0479(9) Uani 1 1 d . . .
H16 H 0.1221 0.3230 0.0933 0.057 Uiso 1 1 calc R . .
C17 C 0.12551(13) 0.37135(9) 0.1524(4) 0.0450(9) Uani 1 1 d . . .
H17 H 0.0942 0.3762 0.1318 0.054 Uiso 1 1 calc R . .
C18 C 0.20606(13) 0.29673(10) 0.1333(4) 0.0461(9) Uani 1 1 d . . .
C19 C 0.25242(14) 0.28957(11) 0.1190(5) 0.0599(12) Uani 1 1 d . . .
H19 H 0.2742 0.3069 0.1229 0.072 Uiso 1 1 calc R . .
C20 C 0.26562(14) 0.25718(11) 0.0993(6) 0.0635(13) Uani 1 1 d . . .
H20 H 0.2967 0.2534 0.0889 0.076 Uiso 1 1 calc R . .
C21 C 0.19454(15) 0.23729(11) 0.1115(6) 0.0706(15) Uani 1 1 d . . .
H21 H 0.1739 0.2192 0.1110 0.085 Uiso 1 1 calc R . .
C22 C 0.17759(15) 0.26842(11) 0.1307(5) 0.0620(12) Uani 1 1 d . . .
H22 H 0.1463 0.2710 0.1424 0.074 Uiso 1 1 calc R . .
C23 C 0.09787(13) 0.42898(9) 0.3163(4) 0.0432(9) Uani 1 1 d . . .
C24 C 0.06706(13) 0.45563(9) 0.3077(4) 0.0457(9) Uani 1 1 d . . .
H24 H 0.0715 0.4735 0.2514 0.055 Uiso 1 1 calc R . .
C25 C 0.02924(14) 0.45635(9) 0.3818(4) 0.0461(9) Uani 1 1 d . . .
H25 H 0.0101 0.4753 0.3777 0.055 Uiso 1 1 calc R . .
C26 C 0.01963(12) 0.42985(10) 0.4606(4) 0.0437(9) Uani 1 1 d . . .
C27 C 0.04945(14) 0.40212(10) 0.4629(4) 0.0509(10) Uani 1 1 d . . .
H27 H 0.0428 0.3831 0.5111 0.061 Uiso 1 1 calc R . .
C28 C 0.08811(14) 0.40193(10) 0.3968(4) 0.0499(10) Uani 1 1 d . . .
H28 H 0.1082 0.3835 0.4054 0.060 Uiso 1 1 calc R . .
C29 C 0.24652(14) 0.60699(11) 0.5491(4) 0.0524(10) Uani 1 1 d U . .
H29 H 0.2776 0.6134 0.5599 0.063 Uiso 1 1 calc R . .
C30 C 0.23535(13) 0.57474(10) 0.5843(4) 0.0511(10) Uani 1 1 d . . .
H30 H 0.2587 0.5601 0.6180 0.061 Uiso 1 1 calc R . .
C31 C 0.18985(12) 0.56361(9) 0.5703(4) 0.0402(9) Uani 1 1 d . . .
C32 C 0.15758(13) 0.58702(9) 0.5180(4) 0.0483(10) Uani 1 1 d . . .
H32 H 0.1263 0.5813 0.5063 0.058 Uiso 1 1 calc R . .
C33 C 0.17147(13) 0.61844(10) 0.4835(4) 0.0539(11) Uani 1 1 d . . .
H33 H 0.1489 0.6331 0.4456 0.065 Uiso 1 1 calc R . .
C34 C 0.17758(12) 0.52912(10) 0.6116(4) 0.0426(9) Uani 1 1 d . . .
C35 C 0.21003(13) 0.50572(9) 0.6606(4) 0.0452(9) Uani 1 1 d . . .
H35 H 0.2414 0.5112 0.6659 0.054 Uiso 1 1 calc R . .
C36 C 0.19682(13) 0.47454(10) 0.7016(4) 0.0474(9) Uani 1 1 d . . .
H36 H 0.2195 0.4594 0.7357 0.057 Uiso 1 1 calc R . .
C37 C 0.15079(13) 0.46487(9) 0.6937(4) 0.0439(9) Uani 1 1 d . . .
C38 C 0.11721(12) 0.48726(9) 0.6394(4) 0.0442(9) Uani 1 1 d . . .
H38 H 0.0862 0.4808 0.6295 0.053 Uiso 1 1 calc R . .
C39 C 0.12966(13) 0.51855(10) 0.6006(4) 0.0459(9) Uani 1 1 d . . .
H39 H 0.1068 0.5335 0.5663 0.055 Uiso 1 1 calc R . .
C40 C 0.16413(14) 0.40370(10) 0.7245(4) 0.0468(9) Uani 1 1 d . . .
C41 C 0.17052(14) 0.37877(10) 0.8246(4) 0.0514(10) Uani 1 1 d . . .
H41 H 0.1605 0.3827 0.9064 0.062 Uiso 1 1 calc R . .
C42 C 0.19157(16) 0.34905(11) 0.7985(4) 0.0583(11) Uani 1 1 d . . .
H42 H 0.1955 0.3328 0.8643 0.070 Uiso 1 1 calc R . .
C43 C 0.20751(15) 0.34178(10) 0.6786(4) 0.0528(11) Uani 1 1 d . . .
C44 C 0.20334(15) 0.36794(10) 0.5835(4) 0.0521(10) Uani 1 1 d . . .
H44 H 0.2148 0.3645 0.5032 0.063 Uiso 1 1 calc R . .
C45 C 0.18288(14) 0.39784(10) 0.6082(4) 0.0506(10) Uani 1 1 d . . .
H45 H 0.1815 0.4148 0.5453 0.061 Uiso 1 1 calc R . .
C46 C 0.22567(16) 0.30848(10) 0.6486(4) 0.0530(11) Uani 1 1 d . . .
C47 C 0.2256(2) 0.28164(12) 0.7373(5) 0.0744(15) Uani 1 1 d . . .
H47 H 0.2159 0.2856 0.8195 0.089 Uiso 1 1 calc R . .
C48 C 0.23944(19) 0.24964(13) 0.7063(5) 0.0768(15) Uani 1 1 d . . .
H48 H 0.2393 0.2327 0.7689 0.092 Uiso 1 1 calc R . .
C49 C 0.2517(2) 0.26694(12) 0.5027(6) 0.0793(17) Uani 1 1 d . . .
H49 H 0.2611 0.2621 0.4208 0.095 Uiso 1 1 calc R . .
C50 C 0.2374(2) 0.29909(13) 0.5246(5) 0.0839(17) Uani 1 1 d . . .
H50 H 0.2355 0.3149 0.4571 0.101 Uiso 1 1 calc R . .
C51 C 0.09712(13) 0.43185(10) 0.8143(4) 0.0471(9) Uani 1 1 d . . .
C52 C 0.08577(13) 0.45918(11) 0.8895(4) 0.0502(10) Uani 1 1 d . . .
H52 H 0.1045 0.4784 0.8936 0.060 Uiso 1 1 calc R . .
C53 C 0.04740(13) 0.45848(12) 0.9581(4) 0.0548(11) Uani 1 1 d . . .
H53 H 0.0396 0.4777 1.0035 0.066 Uiso 1 1 calc R . .
C54 C 0.02022(13) 0.42985(11) 0.9610(4) 0.0514(10) Uani 1 1 d . . .
C55 C 0.03232(14) 0.40277(11) 0.8889(4) 0.0530(10) Uani 1 1 d . . .
H55 H 0.0145 0.3832 0.8892 0.064 Uiso 1 1 calc R . .
C56 C 0.07028(14) 0.40324(11) 0.8147(4) 0.0515(10) Uani 1 1 d . . .
H56 H 0.0772 0.3844 0.7661 0.062 Uiso 1 1 calc R . .
C57 C 0.32494(11) 0.67280(12) 0.4725(4) 0.0489(9) Uani 1 1 d . . .
C58 C 0.37727(11) 0.66897(14) 0.4802(4) 0.0594(12) Uani 1 1 d . . .
C59 C 0.40002(12) 0.66138(15) 0.3729(4) 0.0732(15) Uani 1 1 d . . .
H59 H 0.3825 0.6577 0.2933 0.088 Uiso 1 1 calc R . .
C60 C 0.44696(13) 0.65907(16) 0.3780(5) 0.0775(17) Uani 1 1 d . . .
H60 H 0.4608 0.6540 0.3024 0.093 Uiso 1 1 calc R . .
C61 C 0.47492(12) 0.66420(15) 0.4963(4) 0.0690(14) Uani 1 1 d . . .
C62 C 0.45155(13) 0.67270(18) 0.6065(4) 0.0901(19) Uani 1 1 d . . .
H62 H 0.4688 0.6767 0.6863 0.108 Uiso 1 1 calc R . .
C63 C 0.40348(12) 0.67521(18) 0.5982(4) 0.0851(18) Uani 1 1 d . . .
H63 H 0.3889 0.6811 0.6716 0.102 Uiso 1 1 calc R . .
C64 C 0.16776(11) 0.69027(13) 0.1835(4) 0.0579(12) Uani 1 1 d . . .
C65 C 0.11794(13) 0.69387(19) 0.1267(4) 0.087(2) Uani 1 1 d . . .
C66 C 0.08388(13) 0.6897(2) 0.2065(4) 0.099(2) Uani 1 1 d . . .
H66 H 0.0914 0.6839 0.2938 0.119 Uiso 1 1 calc R . .
C67 C 0.03739(14) 0.6940(2) 0.1576(4) 0.106(3) Uani 1 1 d . . .
H67 H 0.0143 0.6925 0.2141 0.127 Uiso 1 1 calc R . .
C68 C 0.02533(13) 0.70061(18) 0.0274(4) 0.0829(19) Uani 1 1 d . . .
C69 C 0.06066(14) 0.70503(17) -0.0530(5) 0.0865(19) Uani 1 1 d . . .
H69 H 0.0534 0.7100 -0.1412 0.104 Uiso 1 1 calc R . .
C70 C 0.10577(13) 0.70218(17) -0.0035(4) 0.0855(19) Uani 1 1 d . . .
H70 H 0.1290 0.7059 -0.0581 0.103 Uiso 1 1 calc R . .
C71 C 0.16869(10) 0.68669(10) -0.3087(3) 0.0401(8) Uani 1 1 d . . .
C72 C 0.11787(10) 0.68840(10) -0.3664(3) 0.0398(8) Uani 1 1 d . . .
C73 C 0.08964(12) 0.66028(11) -0.3560(4) 0.0503(10) Uani 1 1 d . . .
H73 H 0.1019 0.6413 -0.3114 0.060 Uiso 1 1 calc R . .
C74 C 0.04444(12) 0.65957(11) -0.4091(4) 0.0491(9) Uani 1 1 d U . .
H74 H 0.0268 0.6400 -0.4045 0.059 Uiso 1 1 calc R . .
C75 C 0.02457(11) 0.68912(10) -0.4715(3) 0.0389(7) Uani 1 1 d U . .
C76 C 0.05225(14) 0.71572(11) -0.4795(5) 0.0580(11) Uani 1 1 d . . .
H76 H 0.0401 0.7354 -0.5193 0.070 Uiso 1 1 calc R . .
C77 C 0.09947(13) 0.71527(11) -0.4296(4) 0.0563(11) Uani 1 1 d . . .
H77 H 0.1180 0.7341 -0.4413 0.068 Uiso 1 1 calc R . .
O7 O 0.30666(8) 0.67415(10) 0.0977(3) 0.0579(8) Uani 1 1 d . . .
H7A H 0.2996 0.6814 0.1710 0.087 Uiso 1 1 d R . .
H7C H 0.3277 0.6867 0.0711 0.087 Uiso 1 1 d R . .
O8 O 0.29346(10) 0.65494(8) -0.1882(3) 0.0636(8) Uani 1 1 d . . .
H8A H 0.2801 0.6516 -0.2647 0.095 Uiso 1 1 d R . .
H8C H 0.3044 0.6364 -0.1569 0.095 Uiso 1 1 d R . .
O10 O 1.0000 0.5303(3) 0.5000 0.294(4) Uiso 1 2 d SDU . .
C1A C 0.9942(6) 0.5581(4) 0.5516(17) 0.293(4) Uiso 0.50 1 d PDU . .
O9 O 0.96921(19) 0.5704(3) 0.4643(12) 0.294(4) Uiso 1 1 d DU . .


_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 2.264(2) . ?
Cd1 N3 2.294(3) 4 ?
Cd1 O4 2.306(3) . ?
Cd1 N1 2.322(3) . ?
Cd1 O8 2.326(3) . ?
Cd1 O7 2.373(2) . ?
Cd2 O3 2.201(2) . ?
Cd2 O6 2.267(3) 1_556 ?
Cd2 N6 2.298(3) 4_556 ?
Cd2 N4 2.344(3) . ?
Cd2 O1 2.359(2) . ?
Cd2 O2 2.415(2) . ?
Cd2 C57 2.728(3) . ?
O1 C57 1.235(4) . ?
O2 C57 1.257(4) . ?
O3 C64 1.259(5) . ?
O4 C64 1.245(4) . ?
O5 C71 1.240(4) . ?
O6 C71 1.268(4) . ?
O6 Cd2 2.267(3) 1_554 ?
N1 C1 1.324(5) . ?
N1 C5 1.325(5) . ?
N2 C9 1.398(5) . ?
N2 C12 1.405(5) . ?
N2 C23 1.442(4) . ?
N3 C21 1.305(5) . ?
N3 C20 1.331(5) . ?
N3 Cd1 2.294(3) 4_545 ?
N4 C29 1.335(5) . ?
N4 C33 1.337(5) . ?
N5 C37 1.413(5) . ?
N5 C51 1.421(5) . ?
N5 C40 1.445(5) . ?
N6 C49 1.323(6) . ?
N6 C48 1.342(6) . ?
N6 Cd2 2.298(3) 4_546 ?
C1 C2 1.348(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(6) . ?
C3 C6 1.499(6) . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.377(6) . ?
C6 C11 1.388(5) . ?
C7 C8 1.379(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(5) . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.363(5) . ?
C12 C17 1.402(5) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(5) . ?
C15 C18 1.510(5) . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C22 1.388(6) . ?
C18 C19 1.394(5) . ?
C19 C20 1.356(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.346(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 C28 1.397(5) . ?
C24 C25 1.395(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(5) . ?
C26 C26 1.461(7) 2_556 ?
C27 C28 1.367(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.372(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(5) . ?
C31 C34 1.481(5) . ?
C32 C33 1.363(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.377(5) . ?
C34 C39 1.443(5) . ?
C35 C36 1.369(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(5) . ?
C38 C39 1.358(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.380(5) . ?
C40 C41 1.423(5) . ?
C41 C42 1.362(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.419(6) . ?
C43 C46 1.461(6) . ?
C44 C45 1.356(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.399(6) . ?
C46 C50 1.402(6) . ?
C47 C48 1.373(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.361(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.372(6) . ?
C51 C52 1.386(5) . ?
C52 C53 1.374(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.380(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.367(6) . ?
C54 C54 1.483(7) 2_557 ?
C55 C56 1.400(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.517(4) . ?
C58 C59 1.373(6) . ?
C58 C63 1.387(6) . ?
C59 C60 1.358(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.407(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.416(6) . ?
C61 C61 1.446(7) 2_656 ?
C62 C63 1.389(5) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.508(5) . ?
C65 C66 1.354(6) . ?
C65 C70 1.389(6) . ?
C66 C67 1.399(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.374(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.389(6) . ?
C68 C68 1.517(8) 2 ?
C69 C70 1.358(6) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.532(4) . ?
C72 C77 1.328(6) . ?
C72 C73 1.390(5) . ?
C73 C74 1.367(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.426(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.329(5) . ?
C75 C75 1.483(6) 2_554 ?
C76 C77 1.411(5) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
O7 H7A 0.8499 . ?
O7 H7C 0.8501 . ?
O8 H8A 0.8499 . ?
O8 H8C 0.8495 . ?
O10 C1A 1.240(13) . ?
O10 C1A 1.240(13) 2_756 ?
C1A C1A 1.14(4) 2_756 ?
C1A O9 1.190(14) 2_756 ?
C1A O9 1.198(14) . ?
O9 C1A 1.190(14) 2_756 ?

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 N3 101.25(12) . 4 ?
O5 Cd1 O4 95.97(9) . . ?
N3 Cd1 O4 89.39(12) 4 . ?
O5 Cd1 N1 88.32(12) . . ?
N3 Cd1 N1 170.35(12) 4 . ?
O4 Cd1 N1 88.38(12) . . ?
O5 Cd1 O8 95.81(11) . . ?
N3 Cd1 O8 90.81(12) 4 . ?
O4 Cd1 O8 167.95(10) . . ?
N1 Cd1 O8 89.43(11) . . ?
O5 Cd1 O7 172.61(15) . . ?
N3 Cd1 O7 85.00(12) 4 . ?
O4 Cd1 O7 87.97(9) . . ?
N1 Cd1 O7 85.54(12) . . ?
O8 Cd1 O7 80.04(10) . . ?
O3 Cd2 O6 103.36(10) . 1_556 ?
O3 Cd2 N6 93.42(15) . 4_556 ?
O6 Cd2 N6 88.79(12) 1_556 4_556 ?
O3 Cd2 N4 84.96(14) . . ?
O6 Cd2 N4 91.29(11) 1_556 . ?
N6 Cd2 N4 178.36(12) 4_556 . ?
O3 Cd2 O1 161.09(12) . . ?
O6 Cd2 O1 94.83(9) 1_556 . ?
N6 Cd2 O1 92.04(12) 4_556 . ?
N4 Cd2 O1 89.59(11) . . ?
O3 Cd2 O2 107.63(10) . . ?
O6 Cd2 O2 149.00(9) 1_556 . ?
N6 Cd2 O2 89.99(12) 4_556 . ?
N4 Cd2 O2 90.78(11) . . ?
O1 Cd2 O2 54.25(8) . . ?
O3 Cd2 C57 135.00(12) . . ?
O6 Cd2 C57 121.57(10) 1_556 . ?
N6 Cd2 C57 89.93(13) 4_556 . ?
N4 Cd2 C57 91.42(12) . . ?
O1 Cd2 C57 26.87(10) . . ?
O2 Cd2 C57 27.44(10) . . ?
C57 O1 Cd2 93.4(2) . . ?
C57 O2 Cd2 90.3(2) . . ?
C64 O3 Cd2 135.2(3) . . ?
C64 O4 Cd1 147.3(3) . . ?
C71 O5 Cd1 127.9(2) . . ?
C71 O6 Cd2 125.1(2) . 1_554 ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Cd1 122.1(3) . . ?
C5 N1 Cd1 120.4(3) . . ?
C9 N2 C12 121.2(3) . . ?
C9 N2 C23 119.0(3) . . ?
C12 N2 C23 119.7(3) . . ?
C21 N3 C20 114.6(4) . . ?
C21 N3 Cd1 120.9(3) . 4_545 ?
C20 N3 Cd1 124.5(3) . 4_545 ?
C29 N4 C33 115.1(4) . . ?
C29 N4 Cd2 124.4(2) . . ?
C33 N4 Cd2 120.3(3) . . ?
C37 N5 C51 120.2(3) . . ?
C37 N5 C40 119.0(3) . . ?
C51 N5 C40 120.8(3) . . ?
C49 N6 C48 116.2(4) . . ?
C49 N6 Cd2 124.7(3) . 4_546 ?
C48 N6 Cd2 118.5(3) . 4_546 ?
N1 C1 C2 123.9(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 115.4(4) . . ?
C2 C3 C6 123.4(4) . . ?
C4 C3 C6 120.9(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C11 118.3(4) . . ?
C7 C6 C3 120.4(4) . . ?
C11 C6 C3 121.3(4) . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N2 C9 C10 121.4(3) . . ?
N2 C9 C8 121.5(3) . . ?
C10 C9 C8 117.1(3) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C13 C12 C17 118.4(3) . . ?
C13 C12 N2 121.0(4) . . ?
C17 C12 N2 120.5(3) . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 C18 120.5(3) . . ?
C14 C15 C18 120.5(3) . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C22 C18 C19 114.2(4) . . ?
C22 C18 C15 122.9(3) . . ?
C19 C18 C15 122.9(3) . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N3 C20 C19 125.1(4) . . ?
N3 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?
N3 C21 C22 125.2(4) . . ?
N3 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C18 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C18 C22 H22 119.5 . . ?
C24 C23 C28 117.0(3) . . ?
C24 C23 N2 123.0(3) . . ?
C28 C23 N2 119.9(3) . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 116.7(4) . . ?
C25 C26 C26 122.9(3) . 2_556 ?
C27 C26 C26 120.4(3) . 2_556 ?
C28 C27 C26 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
N4 C29 C30 123.6(4) . . ?
N4 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 115.3(4) . . ?
C30 C31 C34 121.1(3) . . ?
C32 C31 C34 123.7(3) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N4 C33 C32 124.7(4) . . ?
N4 C33 H33 117.7 . . ?
C32 C33 H33 117.7 . . ?
C35 C34 C39 116.7(3) . . ?
C35 C34 C31 123.2(3) . . ?
C39 C34 C31 120.0(3) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 121.9(4) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 118.7(3) . . ?
C36 C37 N5 121.9(4) . . ?
C38 C37 N5 119.4(3) . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 121.4(4) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C45 C40 C41 118.4(4) . . ?
C45 C40 N5 121.7(4) . . ?
C41 C40 N5 119.9(3) . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 123.2(4) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 116.6(4) . . ?
C42 C43 C46 122.1(4) . . ?
C44 C43 C46 121.2(4) . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C40 121.7(4) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
C47 C46 C50 114.1(4) . . ?
C47 C46 C43 121.4(4) . . ?
C50 C46 C43 123.7(4) . . ?
C48 C47 C46 121.9(4) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
N6 C48 C47 122.3(5) . . ?
N6 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
N6 C49 C50 125.0(5) . . ?
N6 C49 H49 117.5 . . ?
C50 C49 H49 117.5 . . ?
C49 C50 C46 120.2(5) . . ?
C49 C50 H50 119.9 . . ?
C46 C50 H50 119.9 . . ?
C56 C51 C52 118.3(3) . . ?
C56 C51 N5 122.0(4) . . ?
C52 C51 N5 119.7(3) . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 121.3(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 116.9(3) . . ?
C55 C54 C54 123.5(3) . 2_557 ?
C53 C54 C54 119.6(3) . 2_557 ?
C54 C55 C56 122.9(4) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C51 C56 C55 119.2(4) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O1 C57 O2 121.8(3) . . ?
O1 C57 C58 119.8(3) . . ?
O2 C57 C58 118.4(3) . . ?
O1 C57 Cd2 59.70(16) . . ?
O2 C57 Cd2 62.29(17) . . ?
C58 C57 Cd2 174.4(3) . . ?
C59 C58 C63 118.5(3) . . ?
C59 C58 C57 122.5(3) . . ?
C63 C58 C57 119.0(4) . . ?
C60 C59 C58 122.8(4) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 C61 120.7(4) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 116.5(3) . . ?
C60 C61 C61 122.2(5) . 2_656 ?
C62 C61 C61 121.0(5) . 2_656 ?
C63 C62 C61 121.6(4) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C58 C63 C62 119.9(4) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
O4 C64 O3 125.8(3) . . ?
O4 C64 C65 118.2(4) . . ?
O3 C64 C65 115.9(3) . . ?
C66 C65 C70 118.8(4) . . ?
C66 C65 C64 118.7(4) . . ?
C70 C65 C64 122.4(3) . . ?
C65 C66 C67 120.0(4) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 121.0(4) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C68 C69 118.2(4) . . ?
C67 C68 C68 120.2(5) . 2 ?
C69 C68 C68 121.4(5) . 2 ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C65 121.5(4) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
O5 C71 O6 125.8(3) . . ?
O5 C71 C72 117.2(3) . . ?
O6 C71 C72 116.8(3) . . ?
C77 C72 C73 117.8(3) . . ?
C77 C72 C71 123.2(3) . . ?
C73 C72 C71 119.0(4) . . ?
C74 C73 C72 122.2(4) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 119.4(4) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C76 C75 C74 117.2(3) . . ?
C76 C75 C75 122.4(3) . 2_554 ?
C74 C75 C75 120.4(2) . 2_554 ?
C75 C76 C77 122.4(4) . . ?
C75 C76 H76 118.8 . . ?
C77 C76 H76 118.8 . . ?
C72 C77 C76 121.0(4) . . ?
C72 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
Cd1 O7 H7A 109.0 . . ?
Cd1 O7 H7C 109.4 . . ?
H7A O7 H7C 109.5 . . ?
Cd1 O8 H8A 109.2 . . ?
Cd1 O8 H8C 109.4 . . ?
H8A O8 H8C 109.5 . . ?
C1A O10 C1A 54.9(16) . 2_756 ?
C1A C1A O9 61.8(12) 2_756 2_756 ?
C1A C1A O9 61.1(12) 2_756 . ?
O9 C1A O9 102.2(13) 2_756 . ?
C1A C1A O10 62.6(8) 2_756 . ?
O9 C1A O10 98.3(12) 2_756 . ?
O9 C1A O10 97.9(12) . . ?
C1A O9 C1A 57.2(16) 2_756 . ?

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
O3 Cd2 O1 C57 20.9(6) . . . . ?
O6 Cd2 O1 C57 -174.8(3) 1_556 . . . ?
N6 Cd2 O1 C57 -85.8(3) 4_556 . . . ?
N4 Cd2 O1 C57 94.0(3) . . . . ?
O2 Cd2 O1 C57 2.7(3) . . . . ?
O3 Cd2 O2 C57 -176.5(3) . . . . ?
O6 Cd2 O2 C57 2.2(4) 1_556 . . . ?
N6 Cd2 O2 C57 89.9(3) 4_556 . . . ?
N4 Cd2 O2 C57 -91.6(3) . . . . ?
O1 Cd2 O2 C57 -2.7(3) . . . . ?
O6 Cd2 O3 C64 138.4(5) 1_556 . . . ?
N6 Cd2 O3 C64 48.8(5) 4_556 . . . ?
N4 Cd2 O3 C64 -131.5(5) . . . . ?
O1 Cd2 O3 C64 -57.7(9) . . . . ?
O2 Cd2 O3 C64 -42.3(6) . . . . ?
C57 Cd2 O3 C64 -44.5(6) . . . . ?
O5 Cd1 O4 C64 59.8(5) . . . . ?
N3 Cd1 O4 C64 161.0(5) 4 . . . ?
N1 Cd1 O4 C64 -28.4(5) . . . . ?
O8 Cd1 O4 C64 -108.0(6) . . . . ?
O7 Cd1 O4 C64 -114.0(5) . . . . ?
N3 Cd1 O5 C71 23.8(3) 4 . . . ?
O4 Cd1 O5 C71 114.3(3) . . . . ?
N1 Cd1 O5 C71 -157.5(3) . . . . ?
O8 Cd1 O5 C71 -68.2(3) . . . . ?
O7 Cd1 O5 C71 -123.6(7) . . . . ?
O5 Cd1 N1 C1 -138.4(3) . . . . ?
N3 Cd1 N1 C1 34.3(9) 4 . . . ?
O4 Cd1 N1 C1 -42.4(3) . . . . ?
O8 Cd1 N1 C1 125.8(3) . . . . ?
O7 Cd1 N1 C1 45.7(3) . . . . ?
O5 Cd1 N1 C5 38.1(4) . . . . ?
N3 Cd1 N1 C5 -149.2(7) 4 . . . ?
O4 Cd1 N1 C5 134.1(4) . . . . ?
O8 Cd1 N1 C5 -57.7(4) . . . . ?
O7 Cd1 N1 C5 -137.8(4) . . . . ?
O3 Cd2 N4 C29 150.8(3) . . . . ?
O6 Cd2 N4 C29 -105.9(3) 1_556 . . . ?
N6 Cd2 N4 C29 161(5) 4_556 . . . ?
O1 Cd2 N4 C29 -11.1(3) . . . . ?
O2 Cd2 N4 C29 43.2(3) . . . . ?
C57 Cd2 N4 C29 15.7(3) . . . . ?
O3 Cd2 N4 C33 -33.3(3) . . . . ?
O6 Cd2 N4 C33 70.0(3) 1_556 . . . ?
N6 Cd2 N4 C33 -23(5) 4_556 . . . ?
O1 Cd2 N4 C33 164.8(3) . . . . ?
O2 Cd2 N4 C33 -140.9(3) . . . . ?
C57 Cd2 N4 C33 -168.4(3) . . . . ?
C5 N1 C1 C2 1.9(7) . . . . ?
Cd1 N1 C1 C2 178.5(4) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C6 -174.4(4) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C6 C3 C4 C5 173.6(5) . . . . ?
C1 N1 C5 C4 -2.9(8) . . . . ?
Cd1 N1 C5 C4 -179.6(4) . . . . ?
C3 C4 C5 N1 2.5(9) . . . . ?
C2 C3 C6 C7 21.8(7) . . . . ?
C4 C3 C6 C7 -152.2(5) . . . . ?
C2 C3 C6 C11 -157.7(4) . . . . ?
C4 C3 C6 C11 28.3(7) . . . . ?
C11 C6 C7 C8 -4.7(7) . . . . ?
C3 C6 C7 C8 175.8(4) . . . . ?
C6 C7 C8 C9 -1.0(7) . . . . ?
C12 N2 C9 C10 37.9(6) . . . . ?
C23 N2 C9 C10 -142.6(4) . . . . ?
C12 N2 C9 C8 -144.2(4) . . . . ?
C23 N2 C9 C8 35.4(6) . . . . ?
C7 C8 C9 N2 -172.1(4) . . . . ?
C7 C8 C9 C10 6.0(6) . . . . ?
N2 C9 C10 C11 172.7(4) . . . . ?
C8 C9 C10 C11 -5.4(6) . . . . ?
C9 C10 C11 C6 -0.2(7) . . . . ?
C7 C6 C11 C10 5.3(7) . . . . ?
C3 C6 C11 C10 -175.2(4) . . . . ?
C9 N2 C12 C13 47.0(6) . . . . ?
C23 N2 C12 C13 -132.6(4) . . . . ?
C9 N2 C12 C17 -134.8(4) . . . . ?
C23 N2 C12 C17 45.6(5) . . . . ?
C17 C12 C13 C14 -3.1(6) . . . . ?
N2 C12 C13 C14 175.2(4) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 C16 3.4(6) . . . . ?
C13 C14 C15 C18 -175.8(4) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C18 C15 C16 C17 177.0(4) . . . . ?
C15 C16 C17 C12 -1.7(6) . . . . ?
C13 C12 C17 C16 4.3(6) . . . . ?
N2 C12 C17 C16 -174.0(4) . . . . ?
C16 C15 C18 C22 -22.4(6) . . . . ?
C14 C15 C18 C22 156.8(4) . . . . ?
C16 C15 C18 C19 159.7(4) . . . . ?
C14 C15 C18 C19 -21.1(6) . . . . ?
C22 C18 C19 C20 2.4(7) . . . . ?
C15 C18 C19 C20 -179.5(5) . . . . ?
C21 N3 C20 C19 -1.4(8) . . . . ?
Cd1 N3 C20 C19 178.5(4) 4_545 . . . ?
C18 C19 C20 N3 -0.8(9) . . . . ?
C20 N3 C21 C22 1.9(8) . . . . ?
Cd1 N3 C21 C22 -178.0(4) 4_545 . . . ?
N3 C21 C22 C18 -0.2(9) . . . . ?
C19 C18 C22 C21 -2.0(7) . . . . ?
C15 C18 C22 C21 180.0(5) . . . . ?
C9 N2 C23 C24 29.7(6) . . . . ?
C12 N2 C23 C24 -150.7(4) . . . . ?
C9 N2 C23 C28 -151.6(4) . . . . ?
C12 N2 C23 C28 28.0(6) . . . . ?
C28 C23 C24 C25 3.5(6) . . . . ?
N2 C23 C24 C25 -177.8(4) . . . . ?
C23 C24 C25 C26 -3.7(6) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C24 C25 C26 C26 179.9(4) . . . 2_556 ?
C25 C26 C27 C28 4.0(6) . . . . ?
C26 C26 C27 C28 -176.0(4) 2_556 . . . ?
C26 C27 C28 C23 -4.2(7) . . . . ?
C24 C23 C28 C27 0.4(6) . . . . ?
N2 C23 C28 C27 -178.4(4) . . . . ?
C33 N4 C29 C30 -1.9(6) . . . . ?
Cd2 N4 C29 C30 174.1(3) . . . . ?
N4 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C34 -178.3(4) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C34 C31 C32 C33 179.3(4) . . . . ?
C29 N4 C33 C32 3.1(6) . . . . ?
Cd2 N4 C33 C32 -173.2(3) . . . . ?
C31 C32 C33 N4 -2.4(7) . . . . ?
C30 C31 C34 C35 -2.8(6) . . . . ?
C32 C31 C34 C35 178.4(4) . . . . ?
C30 C31 C34 C39 177.6(4) . . . . ?
C32 C31 C34 C39 -1.2(6) . . . . ?
C39 C34 C35 C36 -2.6(6) . . . . ?
C31 C34 C35 C36 177.8(4) . . . . ?
C34 C35 C36 C37 1.2(6) . . . . ?
C35 C36 C37 C38 1.7(6) . . . . ?
C35 C36 C37 N5 -175.7(4) . . . . ?
C51 N5 C37 C36 137.9(4) . . . . ?
C40 N5 C37 C36 -41.2(5) . . . . ?
C51 N5 C37 C38 -39.5(5) . . . . ?
C40 N5 C37 C38 141.4(4) . . . . ?
C36 C37 C38 C39 -3.0(6) . . . . ?
N5 C37 C38 C39 174.4(3) . . . . ?
C37 C38 C39 C34 1.5(6) . . . . ?
C35 C34 C39 C38 1.3(6) . . . . ?
C31 C34 C39 C38 -179.1(4) . . . . ?
C37 N5 C40 C45 -39.4(6) . . . . ?
C51 N5 C40 C45 141.5(4) . . . . ?
C37 N5 C40 C41 143.2(4) . . . . ?
C51 N5 C40 C41 -35.9(6) . . . . ?
C45 C40 C41 C42 -5.1(6) . . . . ?
N5 C40 C41 C42 172.4(4) . . . . ?
C40 C41 C42 C43 0.3(7) . . . . ?
C41 C42 C43 C44 3.6(7) . . . . ?
C41 C42 C43 C46 -173.6(4) . . . . ?
C42 C43 C44 C45 -2.8(7) . . . . ?
C46 C43 C44 C45 174.4(4) . . . . ?
C43 C44 C45 C40 -2.0(7) . . . . ?
C41 C40 C45 C44 5.9(7) . . . . ?
N5 C40 C45 C44 -171.5(4) . . . . ?
C42 C43 C46 C47 3.5(7) . . . . ?
C44 C43 C46 C47 -173.6(5) . . . . ?
C42 C43 C46 C50 172.9(5) . . . . ?
C44 C43 C46 C50 -4.1(8) . . . . ?
C50 C46 C47 C48 4.8(8) . . . . ?
C43 C46 C47 C48 175.2(5) . . . . ?
C49 N6 C48 C47 -1.6(8) . . . . ?
Cd2 N6 C48 C47 -173.4(4) 4_546 . . . ?
C46 C47 C48 N6 -1.0(9) . . . . ?
C48 N6 C49 C50 0.0(9) . . . . ?
Cd2 N6 C49 C50 171.3(5) 4_546 . . . ?
N6 C49 C50 C46 4.1(11) . . . . ?
C47 C46 C50 C49 -6.1(9) . . . . ?
C43 C46 C50 C49 -176.3(6) . . . . ?
C37 N5 C51 C56 150.3(4) . . . . ?
C40 N5 C51 C56 -30.6(6) . . . . ?
C37 N5 C51 C52 -32.4(6) . . . . ?
C40 N5 C51 C52 146.7(4) . . . . ?
C56 C51 C52 C53 -3.0(7) . . . . ?
N5 C51 C52 C53 179.6(4) . . . . ?
C51 C52 C53 C54 3.8(7) . . . . ?
C52 C53 C54 C55 -2.3(7) . . . . ?
C52 C53 C54 C54 178.5(5) . . . 2_557 ?
C53 C54 C55 C56 0.0(7) . . . . ?
C54 C54 C55 C56 179.3(5) 2_557 . . . ?
C52 C51 C56 C55 0.8(6) . . . . ?
N5 C51 C56 C55 178.1(4) . . . . ?
C54 C55 C56 C51 0.7(7) . . . . ?
Cd2 O1 C57 O2 -5.0(5) . . . . ?
Cd2 O1 C57 C58 173.6(4) . . . . ?
Cd2 O2 C57 O1 4.8(5) . . . . ?
Cd2 O2 C57 C58 -173.7(4) . . . . ?
O3 Cd2 C57 O1 -170.6(3) . . . . ?
O6 Cd2 C57 O1 6.1(3) 1_556 . . . ?
N6 Cd2 C57 O1 94.7(3) 4_556 . . . ?
N4 Cd2 C57 O1 -86.3(3) . . . . ?
O2 Cd2 C57 O1 -175.2(5) . . . . ?
O3 Cd2 C57 O2 4.7(4) . . . . ?
O6 Cd2 C57 O2 -178.7(2) 1_556 . . . ?
N6 Cd2 C57 O2 -90.1(3) 4_556 . . . ?
N4 Cd2 C57 O2 89.0(3) . . . . ?
O1 Cd2 C57 O2 175.2(5) . . . . ?
O3 Cd2 C57 C58 103(3) . . . . ?
O6 Cd2 C57 C58 -80(3) 1_556 . . . ?
N6 Cd2 C57 C58 9(3) 4_556 . . . ?
N4 Cd2 C57 C58 -172(3) . . . . ?
O1 Cd2 C57 C58 -86(3) . . . . ?
O2 Cd2 C57 C58 99(3) . . . . ?
O1 C57 C58 C59 179.7(5) . . . . ?
O2 C57 C58 C59 -1.7(8) . . . . ?
Cd2 C57 C58 C59 -98(3) . . . . ?
O1 C57 C58 C63 -4.0(8) . . . . ?
O2 C57 C58 C63 174.6(5) . . . . ?
Cd2 C57 C58 C63 79(3) . . . . ?
C63 C58 C59 C60 1.3(9) . . . . ?
C57 C58 C59 C60 177.6(5) . . . . ?
C58 C59 C60 C61 0.5(10) . . . . ?
C59 C60 C61 C62 -1.7(9) . . . . ?
C59 C60 C61 C61 -175.7(4) . . . 2_656 ?
C60 C61 C62 C63 1.1(10) . . . . ?
C61 C61 C62 C63 175.2(5) 2_656 . . . ?
C59 C58 C63 C62 -1.9(10) . . . . ?
C57 C58 C63 C62 -178.3(5) . . . . ?
C61 C62 C63 C58 0.7(11) . . . . ?
Cd1 O4 C64 O3 105.2(6) . . . . ?
Cd1 O4 C64 C65 -76.3(7) . . . . ?
Cd2 O3 C64 O4 18.2(9) . . . . ?
Cd2 O3 C64 C65 -160.3(4) . . . . ?
O4 C64 C65 C66 -176.8(6) . . . . ?
O3 C64 C65 C66 1.9(9) . . . . ?
O4 C64 C65 C70 1.5(9) . . . . ?
O3 C64 C65 C70 -179.9(7) . . . . ?
C70 C65 C66 C67 -0.5(12) . . . . ?
C64 C65 C66 C67 177.8(7) . . . . ?
C65 C66 C67 C68 3.8(12) . . . . ?
C66 C67 C68 C69 -4.1(12) . . . . ?
C66 C67 C68 C68 171.8(6) . . . 2 ?
C67 C68 C69 C70 1.3(11) . . . . ?
C68 C68 C69 C70 -174.6(5) 2 . . . ?
C68 C69 C70 C65 1.9(11) . . . . ?
C66 C65 C70 C69 -2.3(11) . . . . ?
C64 C65 C70 C69 179.5(6) . . . . ?
Cd1 O5 C71 O6 17.3(6) . . . . ?
Cd1 O5 C71 C72 -157.4(3) . . . . ?
Cd2 O6 C71 O5 101.0(4) 1_554 . . . ?
Cd2 O6 C71 C72 -84.2(4) 1_554 . . . ?
O5 C71 C72 C77 145.6(4) . . . . ?
O6 C71 C72 C77 -29.7(5) . . . . ?
O5 C71 C72 C73 -36.3(5) . . . . ?
O6 C71 C72 C73 148.4(4) . . . . ?
C77 C72 C73 C74 0.5(6) . . . . ?
C71 C72 C73 C74 -177.7(4) . . . . ?
C72 C73 C74 C75 -3.3(6) . . . . ?
C73 C74 C75 C76 2.8(6) . . . . ?
C73 C74 C75 C75 -179.2(4) . . . 2_554 ?
C74 C75 C76 C77 0.4(7) . . . . ?
C75 C75 C76 C77 -177.5(4) 2_554 . . . ?
C73 C72 C77 C76 2.8(6) . . . . ?
C71 C72 C77 C76 -179.1(4) . . . . ?
C75 C76 C77 C72 -3.3(7) . . . . ?
C1A O10 C1A O9 -52.1(10) 2_756 . . 2_756 ?
C1A O10 C1A O9 51.5(10) 2_756 . . . ?
O9 C1A O9 C1A 47.7(14) 2_756 . . 2_756 ?
O10 C1A O9 C1A -52.6(9) . . . 2_756 ?


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 0.014 -0.004 2768 1046 ' '
2 0.000 0.581 0.000 351 105 ' '
3 0.500 0.514 0.539 2769 1046 ' '
4 0.500 0.081 1.000 351 105 ' '
_platon_squeeze_details          ?



_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.054
