# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_r130714f1
_database_code_depnum_ccdc_archive 'CCDC 1451843'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H98 Cd3 Cl6 K2 N36 O12'
_chemical_formula_weight         2648.26

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   16.136(3)
_cell_length_b                   13.126(3)
_cell_length_c                   34.238(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                90
_cell_volume                     7252(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    15766
_cell_measurement_theta_min      1.5515
_cell_measurement_theta_max      28.0349

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             2684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44639
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             12543
_reflns_number_gt                9602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1731P)²+20.9182P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0074(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12543
_refine_ls_number_parameters     773
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1023
_refine_ls_wR_factor_ref         0.2903
_refine_ls_wR_factor_gt          0.2732
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.020
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.80364(2) -0.12133(2) 0.41567(2) 0.04706(9) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 -0.29325(3) 0.2500 0.03003(9) Uani 1 2 d S T P . .
K3 K 0.84368(6) -0.36884(7) 0.32286(3) 0.0413(2) Uani 1 1 d . . . . .
Cl2 Cl 0.77878(11) -0.03922(13) 0.48491(5) 0.0829(5) Uani 1 1 d . . . . .
Cl3 Cl 0.81870(10) -0.20343(11) 0.34713(4) 0.0732(4) Uani 1 1 d . . . . .
Cl4 Cl 0.56601(7) -0.29369(10) 0.31944(3) 0.0504(3) Uani 1 1 d . . . . .
O1 O 0.8356(2) -0.3186(2) 0.25384(9) 0.0535(9) Uani 1 1 d . . . . .
H1A H 0.8782 -0.2897 0.2395 0.080 Uiso 1 1 d R U . . .
H1B H 0.7894 -0.3256 0.2379 0.080 Uiso 1 1 d R U . . .
O5 O 0.9752(3) -0.4289(3) 0.34721(11) 0.0706(10) Uani 1 1 d . U . . .
H5A H 0.9821 -0.4723 0.3664 0.106 Uiso 1 1 d R U . . .
H5B H 1.0238 -0.4106 0.3382 0.106 Uiso 1 1 d R U . . .
O6 O 0.7265(3) -0.4725(3) 0.34470(11) 0.0727(10) Uani 1 1 d . U . . .
H6A H 0.7286 -0.5229 0.3635 0.109 Uiso 1 1 d R U . . .
H6B H 0.6728 -0.4675 0.3354 0.109 Uiso 1 1 d R U . . .
N1 N 0.6859(2) -0.0326(3) 0.39242(10) 0.0383(9) Uani 1 1 d . . . . .
N2 N 0.5718(2) -0.0084(3) 0.35713(12) 0.0520(11) Uani 1 1 d . . . . .
N3 N 0.5740(2) 0.0602(3) 0.38747(10) 0.0384(9) Uani 1 1 d . . . . .
N4 N 0.0183(2) 0.6768(3) 0.44862(12) 0.0464(10) Uani 1 1 d . . . . .
N5 N -0.0140(3) 0.6874(3) 0.48502(14) 0.0606(12) Uani 1 1 d . . . . .
N6 N -0.0842(2) 0.7836(3) 0.44104(13) 0.0485(11) Uani 1 1 d . . . . .
N7 N -0.1107(2) 0.0141(3) 0.39658(12) 0.0458(10) Uani 1 1 d . . . . .
N8 N -0.0697(3) 0.1543(4) 0.36669(15) 0.0755(14) Uani 1 1 d . . . . .
N9 N -0.0092(2) 0.1212(3) 0.39146(10) 0.0369(9) Uani 1 1 d . . . . .
N10 N 0.60660(19) 0.6468(2) 0.44283(9) 0.0330(8) Uani 1 1 d . . . . .
N11 N 0.6368(2) 0.6625(3) 0.47940(10) 0.0450(10) Uani 1 1 d . . . . .
N12 N 0.7115(2) 0.7491(3) 0.43610(10) 0.0347(8) Uani 1 1 d . . . . .
N13 N 0.40889(19) -0.1612(3) 0.26718(10) 0.0353(8) Uani 1 1 d . . . . .
N14 N 0.3633(2) -0.0172(3) 0.29551(13) 0.0649(12) Uani 1 1 d . . . . .
H14 H 0.3615 0.0370 0.3096 0.078 Uiso 1 1 calc R U . . .
N15 N 0.3041(2) -0.0549(3) 0.27090(10) 0.0375(9) Uani 1 1 d . . . . .
N16 N -0.2912(2) 0.4951(3) 0.22232(11) 0.0476(10) Uani 1 1 d . . . . .
C17 C -0.3427(2) 0.5416(3) 0.24817(12) 0.0379(10) Uani 1 1 d . . . . .
H17 H -0.3371 0.5400 0.2752 0.045 Uiso 1 1 calc R U . . .
N18 N -0.3835(3) 0.5706(5) 0.19111(16) 0.0926(18) Uani 1 1 d . . . . .
H18A H -0.4129 0.5929 0.1719 0.111 Uiso 1 1 calc R U . . .
C1 C 0.6397(3) -0.0597(4) 0.36126(14) 0.0478(12) Uani 1 1 d . . . . .
H1 H 0.6554 -0.1111 0.3441 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6422(2) 0.0447(3) 0.40839(13) 0.0403(11) Uani 1 1 d . . . . .
H2 H 0.6575 0.0811 0.4306 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5071(2) 0.1291(3) 0.39333(11) 0.0349(10) Uani 1 1 d . . . . .
C4 C 0.4450(2) 0.1384(4) 0.36507(13) 0.0419(11) Uani 1 1 d . . . . .
H4 H 0.4485 0.1021 0.3418 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3784(3) 0.2016(4) 0.37183(13) 0.0435(11) Uani 1 1 d . . . . .
H5 H 0.3357 0.2043 0.3536 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3734(2) 0.2620(3) 0.40554(11) 0.0295(9) Uani 1 1 d . . . . .
C7 C 0.4364(2) 0.2529(4) 0.43281(12) 0.0396(11) Uani 1 1 d . . . . .
H7 H 0.4341 0.2915 0.4555 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5033(2) 0.1871(4) 0.42715(12) 0.0402(11) Uani 1 1 d . . . . .
H8 H 0.5450 0.1823 0.4459 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2997(2) 0.3290(3) 0.41150(11) 0.0309(9) Uani 1 1 d . . . . .
C10 C 0.3043(2) 0.4285(3) 0.42166(11) 0.0306(9) Uani 1 1 d . . . . .
C11 C 0.2291(2) 0.4927(3) 0.42963(12) 0.0325(9) Uani 1 1 d . . . . .
C12 C 0.2120(3) 0.5783(4) 0.40658(15) 0.0546(13) Uani 1 1 d . . . . .
H12 H 0.2491 0.5958 0.3869 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1430(3) 0.6372(4) 0.41179(15) 0.0588(13) Uani 1 1 d . . . . .
H13 H 0.1317 0.6918 0.3953 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0899(3) 0.6129(3) 0.44263(13) 0.0434(11) Uani 1 1 d . . . . .
C15 C 0.1040(3) 0.5300(4) 0.46559(12) 0.0435(11) Uani 1 1 d . . . . .
H15 H 0.0671 0.5135 0.4854 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1742(2) 0.4696(3) 0.45939(12) 0.0387(10) Uani 1 1 d . . . . .
H16 H 0.1841 0.4136 0.4754 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0247(3) 0.7330(4) 0.42290(16) 0.0523(13) Uani 1 1 d . . . . .
H18 H -0.0143 0.7360 0.3962 0.063 Uiso 1 1 calc R U . . .
C19 C -0.0745(3) 0.7530(5) 0.47966(17) 0.0610(15) Uani 1 1 d . . . . .
H19 H -0.1078 0.7767 0.4998 0.073 Uiso 1 1 calc R U . . .
C1A C -0.1296(3) 0.0898(4) 0.37222(15) 0.0599(14) Uani 1 1 d . . . . .
H1AA H -0.1811 0.0959 0.3602 0.072 Uiso 1 1 calc R U . . .
C20 C -0.0365(3) 0.0364(3) 0.40846(15) 0.0492(12) Uani 1 1 d . . . . .
H20 H -0.0064 -0.0017 0.4265 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0677(2) 0.1736(3) 0.39614(11) 0.0357(10) Uani 1 1 d . . . . .
C22 C 0.0792(2) 0.2661(3) 0.37860(12) 0.0373(10) Uani 1 1 d . . . . .
H22 H 0.0370 0.2947 0.3636 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1539(3) 0.3174(3) 0.38316(12) 0.0399(11) Uani 1 1 d . . . . .
H23 H 0.1614 0.3803 0.3712 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2180(2) 0.2750(3) 0.40563(11) 0.0299(9) Uani 1 1 d . . . . .
C25 C 0.2050(3) 0.1804(3) 0.42260(13) 0.0390(11) Uani 1 1 d . . . . .
H25 H 0.2470 0.1504 0.4373 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1303(2) 0.1305(3) 0.41794(13) 0.0394(11) Uani 1 1 d . . . . .
H26 H 0.1222 0.0673 0.4296 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3832(2) 0.4851(3) 0.42644(11) 0.0314(9) Uani 1 1 d . . . . .
C28 C 0.4482(2) 0.4813(3) 0.39800(12) 0.0383(10) Uani 1 1 d . . . . .
H28 H 0.4411 0.4421 0.3756 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5208(2) 0.5345(3) 0.40322(11) 0.0344(10) Uani 1 1 d . . . . .
H29 H 0.5623 0.5321 0.3845 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5310(2) 0.5913(3) 0.43650(11) 0.0342(10) Uani 1 1 d . . . . .
C31 C 0.4694(3) 0.5954(4) 0.46446(12) 0.0436(11) Uani 1 1 d . . . . .
H31 H 0.4771 0.6339 0.4870 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3969(3) 0.5428(3) 0.45899(12) 0.0415(11) Uani 1 1 d . . . . .
H32 H 0.3559 0.5465 0.4780 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6525(2) 0.6986(3) 0.41705(12) 0.0356(10) Uani 1 1 d . . . . .
H33 H 0.6444 0.6992 0.3901 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6999(3) 0.7224(4) 0.47373(13) 0.0473(12) Uani 1 1 d . . . . .
H34 H 0.7341 0.7449 0.4939 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4245(3) -0.0846(4) 0.29242(14) 0.0489(12) Uani 1 1 d . . . . .
H35 H 0.4737 -0.0794 0.3064 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3329(2) -0.1397(3) 0.25383(13) 0.0362(10) Uani 1 1 d . . . . .
H36 H 0.3041 -0.1780 0.2354 0.043 Uiso 1 1 calc R U . . .
C37 C 0.2257(2) -0.0057(3) 0.26714(12) 0.0339(10) Uani 1 1 d . . . . .
C38 C 0.2005(3) 0.0657(3) 0.29450(13) 0.0439(11) Uani 1 1 d . . . . .
H38 H 0.2338 0.0802 0.3160 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1263(3) 0.1147(3) 0.28960(12) 0.0393(10) Uani 1 1 d . . . . .
H39 H 0.1087 0.1603 0.3086 0.047 Uiso 1 1 calc R U . . .
C40 C 0.0773(2) 0.0983(3) 0.25747(12) 0.0340(10) Uani 1 1 d . . . . .
C41 C 0.1022(2) 0.0249(3) 0.23015(13) 0.0380(10) Uani 1 1 d . . . . .
H41 H 0.0684 0.0106 0.2088 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1761(3) -0.0264(3) 0.23461(13) 0.0419(11) Uani 1 1 d . . . . .
H42 H 0.1928 -0.0743 0.2162 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0000 0.1576(4) 0.2500 0.0278(12) Uani 1 2 d S T P . .
C44 C 0.0000 0.2621(4) 0.2500 0.0356(14) Uani 1 2 d S T P . .
C45 C -0.0771(2) 0.3226(3) 0.24454(12) 0.0361(10) Uani 1 1 d . . . . .
C46 C -0.1464(3) 0.3121(4) 0.26883(14) 0.0446(11) Uani 1 1 d . . . . .
H46 H -0.1444 0.2674 0.2899 0.053 Uiso 1 1 calc R U . . .
C47 C -0.2175(3) 0.3677(3) 0.26169(13) 0.0443(11) Uani 1 1 d . . . . .
H47 H -0.2636 0.3595 0.2776 0.053 Uiso 1 1 calc R U . . .
C48 C -0.2201(3) 0.4365(3) 0.23049(13) 0.0432(11) Uani 1 1 d . . . . .
C49 C -0.1497(3) 0.4530(4) 0.20767(13) 0.0451(12) Uani 1 1 d . . . . .
H49 H -0.1503 0.5009 0.1877 0.054 Uiso 1 1 calc R U . . .
C50 C -0.0787(3) 0.3964(3) 0.21549(13) 0.0417(11) Uani 1 1 d . . . . .
H50 H -0.0311 0.4083 0.2009 0.050 Uiso 1 1 calc R U . . .
C51 C -0.3154(3) 0.5144(4) 0.18599(12) 0.0567(13) Uani 1 1 d . . . . .
H51 H -0.2911 0.4939 0.1627 0.068 Uiso 1 1 calc R U . . .
N52 N -0.4024(2) 0.5895(3) 0.22870(10) 0.0391(9) Uani 1 1 d . . . . .
O2 O 0.6031(5) 0.2597(7) 0.3094(2) 0.071(2) Uani 0.5 1 d G U P A 1
H2A H 0.6067 0.2123 0.2926 0.107 Uiso 0.5 1 d G U P A 1
H2B H 0.6115 0.3168 0.2984 0.107 Uiso 0.5 1 d G U P A 1
O4' O 0.7081(5) 0.2124(7) 0.3492(3) 0.082(2) Uani 0.5 1 d G U P B 2
H4'A H 0.6801 0.2668 0.3520 0.123 Uiso 0.5 1 d G U P B 2
H4'B H 0.6965 0.1854 0.3273 0.123 Uiso 0.5 1 d G U P B 2
O4" O 0.5458(7) 0.3477(9) 0.3040(3) 0.102(3) Uani 0.5 1 d G U P C 3
H4"A H 0.5848 0.3785 0.3158 0.153 Uiso 0.5 1 d G U P C 3
H4"B H 0.5435 0.3681 0.2804 0.153 Uiso 0.5 1 d G U P C 3
O4` O 0.6521(7) 0.2694(9) 0.3411(3) 0.103(3) Uani 0.5 1 d G U P D 4
H4`A H 0.6495 0.3295 0.3319 0.154 Uiso 0.5 1 d G U P D 4
H4`B H 0.6898 0.2665 0.3584 0.154 Uiso 0.5 1 d G U P D 4
O3 O 0.0804(7) 0.9281(9) 0.4915(3) 0.1007(18) Uani 0.5 1 d G U P E 6
H3A H 0.0888 0.9095 0.4680 0.151 Uiso 0.5 1 d G U P E 6
H3B H 0.0384 0.9671 0.4923 0.151 Uiso 0.5 1 d G U P E 6
O5' O 0.6699(9) 0.2198(12) 0.4837(3) 0.162(5) Uani 0.5 1 d . . P F 7


_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 N7 2.346(4) 1_655 ?
Cd1 N6 2.361(4) 1_645 ?
Cd1 N1 2.364(3) . ?
Cd1 N12 2.366(3) 1_545 ?
Cd1 Cl3 2.5943(15) . ?
Cd1 Cl2 2.6362(19) . ?
Cd2 N52 2.321(3) 2_545 ?
Cd2 N52 2.321(3) 1_645 ?
Cd2 N13 2.349(3) 2_655 ?
Cd2 N13 2.349(3) . ?
Cd2 Cl4 2.6020(13) . ?
Cd2 Cl4 2.6021(13) 2_655 ?
K3 Cl3 2.3600(18) . ?
K3 O5 2.410(4) . ?
K3 O6 2.449(4) . ?
K3 O1 2.456(3) . ?
K3 H1A 3.0896 . ?
K3 H1B 3.0877 . ?
K3 H5A 3.0055 . ?
K3 H5B 3.0019 . ?
K3 H6A 3.0809 . ?
K3 H6B 3.0773 . ?
O1 H1A 0.9268 . ?
O1 H1B 0.9273 . ?
O5 H5A 0.8762 . ?
O5 H5B 0.8776 . ?
O6 H6A 0.9244 . ?
O6 H6B 0.9242 . ?
N1 C1 1.347(6) . ?
N1 C2 1.352(6) . ?
N2 C1 1.294(6) . ?
N2 N3 1.376(5) . ?
N3 C2 1.327(5) . ?
N3 C3 1.423(5) . ?
N4 C18 1.341(6) . ?
N4 N5 1.360(6) . ?
N4 C14 1.442(6) . ?
N5 C19 1.314(7) . ?
N6 C18 1.324(6) . ?
N6 C19 1.390(7) . ?
N6 Cd1 2.361(4) 1_465 ?
N7 C20 1.297(5) . ?
N7 C1A 1.332(6) . ?
N7 Cd1 2.346(4) 1_455 ?
N8 C1A 1.298(7) . ?
N8 N9 1.363(6) . ?
N9 C20 1.331(6) . ?
N9 C21 1.428(5) . ?
N10 C33 1.340(5) . ?
N10 N11 1.358(5) . ?
N10 C30 1.436(5) . ?
N11 C34 1.303(6) . ?
N12 C33 1.330(5) . ?
N12 C34 1.349(6) . ?
N12 Cd1 2.366(3) 1_565 ?
N13 C36 1.338(5) . ?
N13 C35 1.349(6) . ?
N14 C35 1.330(6) . ?
N14 N15 1.364(5) . ?
N14 H14 0.8600 . ?
N15 C36 1.340(5) . ?
N15 C37 1.426(5) . ?
N16 C51 1.327(6) . ?
N16 C17 1.361(5) . ?
N16 C48 1.408(6) . ?
C17 N52 1.328(5) . ?
C17 H17 0.9300 . ?
N18 C51 1.335(7) . ?
N18 N52 1.347(6) . ?
N18 H18A 0.8600 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C8 1.387(6) . ?
C3 C4 1.396(6) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(5) . ?
C6 C9 1.493(5) . ?
C7 C8 1.397(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.353(6) . ?
C9 C24 1.510(5) . ?
C10 C27 1.482(5) . ?
C10 C11 1.504(5) . ?
C11 C16 1.386(6) . ?
C11 C12 1.400(6) . ?
C12 C13 1.368(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(6) . ?
C15 C16 1.398(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C1A H1AA 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.367(6) . ?
C21 C26 1.375(6) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(6) . ?
C25 C26 1.381(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.365(6) . ?
C27 C28 1.435(6) . ?
C28 C29 1.374(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(6) . ?
C31 C32 1.371(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.387(6) . ?
C37 C42 1.396(6) . ?
C38 C39 1.369(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.403(6) . ?
C40 C43 1.491(5) . ?
C41 C42 1.378(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.371(8) . ?
C43 C40 1.491(5) 2 ?
C44 C45 1.488(5) 2 ?
C44 C45 1.488(5) . ?
C45 C50 1.389(6) . ?
C45 C46 1.402(6) . ?
C46 C47 1.381(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.399(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.398(6) . ?
C49 C50 1.390(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
N52 Cd2 2.321(3) 1_465 ?
O2 H2A 0.8502 . ?
O2 H2B 0.8503 . ?
O4' H4'A 0.8500 . ?
O4' H4'B 0.8499 . ?
O4" H4"A 0.8500 . ?
O4" H4"B 0.8500 . ?
O4` H4`A 0.8500 . ?
O4` H4`B 0.8496 . ?
O3 H3A 0.8504 . ?
O3 H3B 0.8497 . ?

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
N7 Cd1 N6 92.94(13) 1_655 1_645 ?
N7 Cd1 N1 90.37(12) 1_655 . ?
N6 Cd1 N1 176.54(13) 1_645 . ?
N7 Cd1 N12 176.69(12) 1_655 1_545 ?
N6 Cd1 N12 89.59(12) 1_645 1_545 ?
N1 Cd1 N12 87.06(12) . 1_545 ?
N7 Cd1 Cl3 90.33(11) 1_655 . ?
N6 Cd1 Cl3 92.25(11) 1_645 . ?
N1 Cd1 Cl3 88.73(10) . . ?
N12 Cd1 Cl3 91.70(9) 1_545 . ?
N7 Cd1 Cl2 91.86(11) 1_655 . ?
N6 Cd1 Cl2 90.23(11) 1_645 . ?
N1 Cd1 Cl2 88.67(10) . . ?
N12 Cd1 Cl2 86.00(9) 1_545 . ?
Cl3 Cd1 Cl2 176.61(5) . . ?
N52 Cd2 N52 96.98(18) 2_545 1_645 ?
N52 Cd2 N13 173.59(12) 2_545 2_655 ?
N52 Cd2 N13 89.10(12) 1_645 2_655 ?
N52 Cd2 N13 89.10(12) 2_545 . ?
N52 Cd2 N13 173.59(12) 1_645 . ?
N13 Cd2 N13 84.89(16) 2_655 . ?
N52 Cd2 Cl4 89.30(9) 2_545 . ?
N52 Cd2 Cl4 90.53(9) 1_645 . ?
N13 Cd2 Cl4 88.61(9) 2_655 . ?
N13 Cd2 Cl4 91.58(9) . . ?
N52 Cd2 Cl4 90.53(9) 2_545 2_655 ?
N52 Cd2 Cl4 89.30(9) 1_645 2_655 ?
N13 Cd2 Cl4 91.57(9) 2_655 2_655 ?
N13 Cd2 Cl4 88.61(9) . 2_655 ?
Cl4 Cd2 Cl4 179.75(6) . 2_655 ?
Cl3 K3 O5 109.28(11) . . ?
Cl3 K3 O6 105.69(11) . . ?
O5 K3 O6 113.12(15) . . ?
Cl3 K3 O1 94.79(9) . . ?
O5 K3 O1 117.66(13) . . ?
O6 K3 O1 113.86(13) . . ?
Cl3 K3 H1A 92.7 . . ?
O5 K3 H1A 105.6 . . ?
O6 K3 H1A 127.6 . . ?
O1 K3 H1A 14.1 . . ?
Cl3 K3 H1B 96.6 . . ?
O5 K3 H1B 129.3 . . ?
O6 K3 H1B 100.0 . . ?
O1 K3 H1B 14.2 . . ?
H1A K3 H1B 28.3 . . ?
Cl3 K3 H5A 111.6 . . ?
O5 K3 H5A 13.7 . . ?
O6 K3 H5A 99.9 . . ?
O1 K3 H5A 129.4 . . ?
H1A K3 H5A 118.3 . . ?
H1B K3 H5A 139.3 . . ?
Cl3 K3 H5B 105.8 . . ?
O5 K3 H5B 13.8 . . ?
O6 K3 H5B 126.4 . . ?
O1 K3 H5B 105.4 . . ?
H1A K3 H5B 92.6 . . ?
H1B K3 H5B 118.0 . . ?
H5A K3 H5B 27.6 . . ?
Cl3 K3 H6A 109.9 . . ?
O5 K3 H6A 99.2 . . ?
O6 K3 H6A 14.1 . . ?
O1 K3 H6A 125.5 . . ?
H1A K3 H6A 138.5 . . ?
H1B K3 H6A 112.2 . . ?
H5A K3 H6A 85.8 . . ?
H5B K3 H6A 112.7 . . ?
Cl3 K3 H6B 100.6 . . ?
O5 K3 H6B 127.0 . . ?
O6 K3 H6B 14.2 . . ?
O1 K3 H6B 101.7 . . ?
H1A K3 H6B 115.7 . . ?
H1B K3 H6B 87.5 . . ?
H5A K3 H6B 113.9 . . ?
H5B K3 H6B 140.0 . . ?
H6A K3 H6B 28.3 . . ?
K3 Cl3 Cd1 135.84(6) . . ?
K3 O1 H1A 125.7 . . ?
K3 O1 H1B 125.4 . . ?
H1A O1 H1B 108.9 . . ?
K3 O5 H5A 125.6 . . ?
K3 O5 H5B 125.1 . . ?
H5A O5 H5B 109.3 . . ?
K3 O6 H6A 125.7 . . ?
K3 O6 H6B 125.4 . . ?
H6A O6 H6B 109.0 . . ?
C1 N1 C2 103.3(3) . . ?
C1 N1 Cd1 125.3(3) . . ?
C2 N1 Cd1 130.8(3) . . ?
C1 N2 N3 103.8(4) . . ?
C2 N3 N2 109.0(3) . . ?
C2 N3 C3 130.6(4) . . ?
N2 N3 C3 120.3(3) . . ?
C18 N4 N5 110.2(4) . . ?
C18 N4 C14 129.8(4) . . ?
N5 N4 C14 120.0(4) . . ?
C19 N5 N4 103.1(4) . . ?
C18 N6 C19 102.8(4) . . ?
C18 N6 Cd1 130.4(4) . 1_465 ?
C19 N6 Cd1 125.9(3) . 1_465 ?
C20 N7 C1A 103.7(4) . . ?
C20 N7 Cd1 128.9(3) . 1_455 ?
C1A N7 Cd1 127.3(3) . 1_455 ?
C1A N8 N9 103.5(4) . . ?
C20 N9 N8 107.5(4) . . ?
C20 N9 C21 130.0(4) . . ?
N8 N9 C21 122.5(4) . . ?
C33 N10 N11 109.5(3) . . ?
C33 N10 C30 129.0(3) . . ?
N11 N10 C30 121.2(3) . . ?
C34 N11 N10 103.4(3) . . ?
C33 N12 C34 103.7(3) . . ?
C33 N12 Cd1 131.5(3) . 1_565 ?
C34 N12 Cd1 123.9(3) . 1_565 ?
C36 N13 C35 103.3(3) . . ?
C36 N13 Cd2 130.1(3) . . ?
C35 N13 Cd2 126.5(3) . . ?
C35 N14 N15 103.2(4) . . ?
C35 N14 H14 128.4 . . ?
N15 N14 H14 128.4 . . ?
C36 N15 N14 109.1(3) . . ?
C36 N15 C37 130.1(3) . . ?
N14 N15 C37 120.7(3) . . ?
C51 N16 C17 110.1(4) . . ?
C51 N16 C48 121.9(4) . . ?
C17 N16 C48 128.0(4) . . ?
N52 C17 N16 109.3(4) . . ?
N52 C17 H17 125.4 . . ?
N16 C17 H17 125.4 . . ?
C51 N18 N52 114.6(4) . . ?
C51 N18 H18A 122.7 . . ?
N52 N18 H18A 122.7 . . ?
N2 C1 N1 114.5(4) . . ?
N2 C1 H1 122.7 . . ?
N1 C1 H1 122.7 . . ?
N3 C2 N1 109.3(4) . . ?
N3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C8 C3 C4 119.9(4) . . ?
C8 C3 N3 120.1(3) . . ?
C4 C3 N3 120.1(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 117.5(4) . . ?
C7 C6 C9 122.8(4) . . ?
C5 C6 C9 119.6(3) . . ?
C6 C7 C8 121.8(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C3 C8 C7 119.4(4) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C6 124.1(3) . . ?
C10 C9 C24 122.3(3) . . ?
C6 C9 C24 113.6(3) . . ?
C9 C10 C27 123.9(3) . . ?
C9 C10 C11 122.9(3) . . ?
C27 C10 C11 113.2(3) . . ?
C16 C11 C12 117.7(4) . . ?
C16 C11 C10 122.0(4) . . ?
C12 C11 C10 120.3(4) . . ?
C13 C12 C11 122.6(4) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 N4 121.0(4) . . ?
C13 C14 N4 117.9(4) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.5(4) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N6 C18 N4 110.0(5) . . ?
N6 C18 H18 125.0 . . ?
N4 C18 H18 125.0 . . ?
N5 C19 N6 113.8(5) . . ?
N5 C19 H19 123.1 . . ?
N6 C19 H19 123.1 . . ?
N8 C1A N7 114.2(4) . . ?
N8 C1A H1AA 122.9 . . ?
N7 C1A H1AA 122.9 . . ?
N7 C20 N9 111.0(4) . . ?
N7 C20 H20 124.5 . . ?
N9 C20 H20 124.5 . . ?
C22 C21 C26 120.3(4) . . ?
C22 C21 N9 119.8(4) . . ?
C26 C21 N9 119.9(4) . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.2(4) . . ?
C25 C24 C9 119.9(3) . . ?
C23 C24 C9 121.9(3) . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C21 C26 C25 120.4(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 117.2(4) . . ?
C32 C27 C10 120.3(3) . . ?
C28 C27 C10 122.5(3) . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 N10 120.1(3) . . ?
C31 C30 N10 119.2(4) . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C27 C32 C31 121.8(4) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
N12 C33 N10 109.1(3) . . ?
N12 C33 H33 125.5 . . ?
N10 C33 H33 125.5 . . ?
N11 C34 N12 114.2(4) . . ?
N11 C34 H34 122.9 . . ?
N12 C34 H34 122.9 . . ?
N14 C35 N13 114.2(4) . . ?
N14 C35 H35 122.9 . . ?
N13 C35 H35 122.9 . . ?
N13 C36 N15 110.2(3) . . ?
N13 C36 H36 124.9 . . ?
N15 C36 H36 124.9 . . ?
C38 C37 C42 120.2(4) . . ?
C38 C37 N15 120.5(4) . . ?
C42 C37 N15 119.3(4) . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.8(4) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.5(3) . . ?
C39 C40 C43 122.4(3) . . ?
C41 C40 C43 119.1(3) . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 119.1(4) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C44 C43 C40 121.5(2) . . ?
C44 C43 C40 121.5(2) . 2 ?
C40 C43 C40 117.1(5) . 2 ?
C43 C44 C45 122.3(2) . 2 ?
C43 C44 C45 122.3(2) . . ?
C45 C44 C45 115.5(5) 2 . ?
C50 C45 C46 118.7(4) . . ?
C50 C45 C44 118.4(3) . . ?
C46 C45 C44 122.8(4) . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 N16 117.9(4) . . ?
C47 C48 N16 121.8(4) . . ?
C50 C49 C48 118.7(4) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C45 C50 C49 121.6(4) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
N16 C51 N18 102.9(4) . . ?
N16 C51 H51 128.6 . . ?
N18 C51 H51 128.6 . . ?
C17 N52 N18 103.1(4) . . ?
C17 N52 Cd2 130.4(3) . 1_465 ?
N18 N52 Cd2 125.3(3) . 1_465 ?
H2A O2 H2B 109.5 . . ?
H4'A O4' H4'B 109.5 . . ?
H4"A O4" H4"B 109.5 . . ?
H4`A O4` H4`B 109.5 . . ?
H3A O3 H3B 109.4 . . ?

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
C1 N2 N3 C2 -1.3(5) . . . . ?
C1 N2 N3 C3 -178.1(4) . . . . ?
C18 N4 N5 C19 -1.8(5) . . . . ?
C14 N4 N5 C19 177.3(4) . . . . ?
C1A N8 N9 C20 2.9(6) . . . . ?
C1A N8 N9 C21 -177.2(4) . . . . ?
C33 N10 N11 C34 -0.5(5) . . . . ?
C30 N10 N11 C34 -174.2(4) . . . . ?
C35 N14 N15 C36 -1.6(5) . . . . ?
C35 N14 N15 C37 177.3(4) . . . . ?
C51 N16 C17 N52 1.6(5) . . . . ?
C48 N16 C17 N52 179.8(4) . . . . ?
N3 N2 C1 N1 1.6(5) . . . . ?
C2 N1 C1 N2 -1.3(5) . . . . ?
Cd1 N1 C1 N2 170.8(3) . . . . ?
N2 N3 C2 N1 0.5(5) . . . . ?
C3 N3 C2 N1 176.9(4) . . . . ?
C1 N1 C2 N3 0.4(5) . . . . ?
Cd1 N1 C2 N3 -171.1(3) . . . . ?
C2 N3 C3 C8 -6.0(7) . . . . ?
N2 N3 C3 C8 170.0(4) . . . . ?
C2 N3 C3 C4 174.0(4) . . . . ?
N2 N3 C3 C4 -9.9(6) . . . . ?
C8 C3 C4 C5 -3.0(7) . . . . ?
N3 C3 C4 C5 176.9(4) . . . . ?
C3 C4 C5 C6 3.8(7) . . . . ?
C4 C5 C6 C7 -2.6(6) . . . . ?
C4 C5 C6 C9 -179.8(4) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C9 C6 C7 C8 177.9(4) . . . . ?
C4 C3 C8 C7 1.2(6) . . . . ?
N3 C3 C8 C7 -178.7(4) . . . . ?
C6 C7 C8 C3 -0.1(7) . . . . ?
C7 C6 C9 C10 51.5(6) . . . . ?
C5 C6 C9 C10 -131.5(4) . . . . ?
C7 C6 C9 C24 -127.8(4) . . . . ?
C5 C6 C9 C24 49.3(5) . . . . ?
C6 C9 C10 C27 2.9(6) . . . . ?
C24 C9 C10 C27 -177.9(3) . . . . ?
C6 C9 C10 C11 -176.5(3) . . . . ?
C24 C9 C10 C11 2.6(6) . . . . ?
C9 C10 C11 C16 61.1(6) . . . . ?
C27 C10 C11 C16 -118.4(4) . . . . ?
C9 C10 C11 C12 -118.4(5) . . . . ?
C27 C10 C11 C12 62.1(5) . . . . ?
C16 C11 C12 C13 -1.7(7) . . . . ?
C10 C11 C12 C13 177.8(5) . . . . ?
C11 C12 C13 C14 3.0(8) . . . . ?
C12 C13 C14 C15 -3.3(7) . . . . ?
C12 C13 C14 N4 178.5(4) . . . . ?
C18 N4 C14 C15 -150.8(5) . . . . ?
N5 N4 C14 C15 30.3(6) . . . . ?
C18 N4 C14 C13 27.5(7) . . . . ?
N5 N4 C14 C13 -151.4(4) . . . . ?
C13 C14 C15 C16 2.2(7) . . . . ?
N4 C14 C15 C16 -179.5(4) . . . . ?
C12 C11 C16 C15 0.6(6) . . . . ?
C10 C11 C16 C15 -179.0(4) . . . . ?
C14 C15 C16 C11 -0.9(7) . . . . ?
C19 N6 C18 N4 -0.6(5) . . . . ?
Cd1 N6 C18 N4 -170.2(3) 1_465 . . . ?
N5 N4 C18 N6 1.6(5) . . . . ?
C14 N4 C18 N6 -177.4(4) . . . . ?
N4 N5 C19 N6 1.5(6) . . . . ?
C18 N6 C19 N5 -0.6(6) . . . . ?
Cd1 N6 C19 N5 169.7(3) 1_465 . . . ?
N9 N8 C1A N7 -4.1(6) . . . . ?
C20 N7 C1A N8 3.7(6) . . . . ?
Cd1 N7 C1A N8 -179.6(4) 1_455 . . . ?
C1A N7 C20 N9 -1.6(5) . . . . ?
Cd1 N7 C20 N9 -178.3(3) 1_455 . . . ?
N8 N9 C20 N7 -0.8(6) . . . . ?
C21 N9 C20 N7 179.3(4) . . . . ?
C20 N9 C21 C22 -173.0(4) . . . . ?
N8 N9 C21 C22 7.0(6) . . . . ?
C20 N9 C21 C26 7.6(7) . . . . ?
N8 N9 C21 C26 -172.3(4) . . . . ?
C26 C21 C22 C23 -0.8(6) . . . . ?
N9 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C22 C23 C24 C9 -179.4(4) . . . . ?
C10 C9 C24 C25 -132.8(4) . . . . ?
C6 C9 C24 C25 46.5(5) . . . . ?
C10 C9 C24 C23 47.5(6) . . . . ?
C6 C9 C24 C23 -133.3(4) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C9 C24 C25 C26 179.2(4) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
N9 C21 C26 C25 179.9(4) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?
C9 C10 C27 C32 -131.2(4) . . . . ?
C11 C10 C27 C32 48.2(5) . . . . ?
C9 C10 C27 C28 48.0(6) . . . . ?
C11 C10 C27 C28 -132.5(4) . . . . ?
C32 C27 C28 C29 -0.7(6) . . . . ?
C10 C27 C28 C29 -179.9(4) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C28 C29 C30 N10 179.4(4) . . . . ?
C33 N10 C30 C29 39.2(6) . . . . ?
N11 N10 C30 C29 -148.5(4) . . . . ?
C33 N10 C30 C31 -141.3(4) . . . . ?
N11 N10 C30 C31 31.0(6) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
N10 C30 C31 C32 -179.8(4) . . . . ?
C28 C27 C32 C31 0.2(6) . . . . ?
C10 C27 C32 C31 179.5(4) . . . . ?
C30 C31 C32 C27 0.2(7) . . . . ?
C34 N12 C33 N10 1.8(5) . . . . ?
Cd1 N12 C33 N10 -168.2(3) 1_565 . . . ?
N11 N10 C33 N12 -0.8(5) . . . . ?
C30 N10 C33 N12 172.2(4) . . . . ?
N10 N11 C34 N12 1.8(5) . . . . ?
C33 N12 C34 N11 -2.3(5) . . . . ?
Cd1 N12 C34 N11 168.7(3) 1_565 . . . ?
N15 N14 C35 N13 1.0(6) . . . . ?
C36 N13 C35 N14 -0.1(5) . . . . ?
Cd2 N13 C35 N14 177.1(3) . . . . ?
C35 N13 C36 N15 -1.0(5) . . . . ?
Cd2 N13 C36 N15 -178.0(3) . . . . ?
N14 N15 C36 N13 1.7(5) . . . . ?
C37 N15 C36 N13 -177.1(4) . . . . ?
C36 N15 C37 C38 163.3(4) . . . . ?
N14 N15 C37 C38 -15.3(6) . . . . ?
C36 N15 C37 C42 -19.7(7) . . . . ?
N14 N15 C37 C42 161.7(4) . . . . ?
C42 C37 C38 C39 0.8(7) . . . . ?
N15 C37 C38 C39 177.7(4) . . . . ?
C37 C38 C39 C40 -2.7(7) . . . . ?
C38 C39 C40 C41 3.7(6) . . . . ?
C38 C39 C40 C43 -174.5(4) . . . . ?
C39 C40 C41 C42 -2.9(6) . . . . ?
C43 C40 C41 C42 175.4(4) . . . . ?
C40 C41 C42 C37 1.0(6) . . . . ?
C38 C37 C42 C41 0.0(6) . . . . ?
N15 C37 C42 C41 -177.0(4) . . . . ?
C39 C40 C43 C44 52.7(4) . . . . ?
C41 C40 C43 C44 -125.6(3) . . . . ?
C39 C40 C43 C40 -127.3(4) . . . 2 ?
C41 C40 C43 C40 54.4(3) . . . 2 ?
C40 C43 C44 C45 3.1(3) . . . 2 ?
C40 C43 C44 C45 -176.9(3) 2 . . 2 ?
C40 C43 C44 C45 -176.9(3) . . . . ?
C40 C43 C44 C45 3.1(3) 2 . . . ?
C43 C44 C45 C50 -126.7(3) . . . . ?
C45 C44 C45 C50 53.3(3) 2 . . . ?
C43 C44 C45 C46 57.0(5) . . . . ?
C45 C44 C45 C46 -123.0(5) 2 . . . ?
C50 C45 C46 C47 5.8(7) . . . . ?
C44 C45 C46 C47 -177.8(4) . . . . ?
C45 C46 C47 C48 -1.2(7) . . . . ?
C46 C47 C48 C49 -3.3(7) . . . . ?
C46 C47 C48 N16 -179.7(4) . . . . ?
C51 N16 C48 C49 41.5(7) . . . . ?
C17 N16 C48 C49 -136.5(5) . . . . ?
C51 N16 C48 C47 -142.0(5) . . . . ?
C17 N16 C48 C47 39.9(7) . . . . ?
C47 C48 C49 C50 3.0(7) . . . . ?
N16 C48 C49 C50 179.5(4) . . . . ?
C46 C45 C50 C49 -6.1(7) . . . . ?
C44 C45 C50 C49 177.4(4) . . . . ?
C48 C49 C50 C45 1.8(7) . . . . ?
C17 N16 C51 N18 -1.7(6) . . . . ?
C48 N16 C51 N18 179.9(5) . . . . ?
N52 N18 C51 N16 1.4(7) . . . . ?
N16 C17 N52 N18 -0.6(5) . . . . ?
N16 C17 N52 Cd2 -168.6(3) . . . 1_465 ?
C51 N18 N52 C17 -0.5(6) . . . . ?
C51 N18 N52 Cd2 168.3(4) . . . 1_465 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17 O6 0.93 2.59 3.490(6) 162.1 1_465
C1 H1 Cl3 0.93 2.90 3.485(5) 122.0 .
C1 H1 Cl4 0.93 2.92 3.590(5) 130.0 .
C4 H4 N14 0.93 2.62 3.400(6) 142.4 .
C18 H18 O5 0.93 2.74 3.351(7) 123.8 1_465
C1A H1AA O4' 0.93 2.38 3.172(10) 142.7 1_455
C29 H29 O6 0.93 2.98 3.883(6) 163.4 1_565
C33 H33 Cl4 0.93 2.73 3.619(4) 160.4 1_565
C34 H34 Cl2 0.93 2.94 3.399(5) 111.9 1_565
C35 H35 N2 0.93 2.52 3.395(6) 156.3 .
C36 H36 O1 0.93 2.94 3.602(5) 129.5 2_655
C42 H42 Cl3 0.93 2.76 3.639(5) 158.3 2_655
O1 H1B N16 0.93 2.74 3.364(5) 125.4 1_645
N18 H18A Cl4 0.86 2.90 3.460(6) 124.4 2_565
O6 H6B Cl4 0.92 2.91 3.598(5) 132.4 .
C2 H2 O5' 0.93 2.58 3.483(14) 163.4 .
C8 H8 O5' 0.93 2.44 3.336(13) 161.0 .

_refine_diff_density_max         2.211
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.180

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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 1506062'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H45 Cd N15 O8'
_chemical_formula_weight         1012.34

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.1538(9)
_cell_length_b                   12.1574(10)
_cell_length_c                   16.1536(14)
_cell_angle_alpha                77.045(7)
_cell_angle_beta                 82.550(7)
_cell_angle_gamma                83.527(7)
_cell_volume                     2297.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    131.75(10)
_cell_measurement_reflns_used    7605
_cell_measurement_theta_min      3.3960
_cell_measurement_theta_max      28.7570

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      131.75(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17176
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8103
_reflns_number_gt                6370
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0442P)²+2.9839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8103
_refine_ls_number_parameters     628
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_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
N15 N 0.1121(3) 0.3791(3) -0.40223(19) 0.0245(7) Uani 1 1 d . . .
C36 C 0.1353(4) 0.2653(4) -0.3866(3) 0.0391(11) Uani 1 1 d . . .
C38 C 0.1615(3) 0.4098(3) -0.3433(2) 0.0229(8) Uani 1 1 d . . .
N14 N 0.1944(4) 0.2236(3) -0.3227(2) 0.0466(11) Uani 1 1 d . . .
N13 N 0.2108(3) 0.3192(3) -0.2949(2) 0.0270(8) Uani 1 1 d . . .
N12 N 0.8721(3) -0.0191(3) -0.38070(19) 0.0218(7) Uani 1 1 d . . .
C41 C 0.8101(3) -0.1065(3) -0.3425(3) 0.0273(9) Uani 1 1 d . . .
C43 C 0.8395(3) 0.0583(3) -0.3343(2) 0.0232(8) Uani 1 1 d . . .
H43 H 0.8665 0.1292 -0.3441 0.028 Uiso 1 1 calc R . .
N11 N 0.7420(3) -0.0876(3) -0.2758(2) 0.0311(8) Uani 1 1 d . . .
N10 N 0.7624(3) 0.0192(3) -0.27166(19) 0.0229(7) Uani 1 1 d . . .
C14 C 0.7127(3) 0.0704(3) -0.2029(2) 0.0228(8) Uani 1 1 d . . .
C15 C 0.6768(3) 0.1853(4) -0.2205(3) 0.0286(9) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.5000 0.5000 0.01766(11) Uani 1 2 d S . .
Cd2 Cd 1.0000 0.0000 0.5000 0.01573(11) Uani 1 2 d S . .
N9 N 0.2527(3) 0.4679(3) 0.27615(19) 0.0224(7) Uani 1 1 d . . .
C10 C 0.5498(3) 0.2160(3) 0.0016(2) 0.0172(7) Uani 1 1 d . . .
C9 C 0.4521(3) 0.2808(3) -0.0078(2) 0.0168(7) Uani 1 1 d . . .
N8 N 0.1455(3) 0.4974(3) 0.38938(19) 0.0242(7) Uani 1 1 d . . .
C11 C 0.6120(3) 0.1676(3) -0.0696(2) 0.0194(8) Uani 1 1 d . . .
C45 C 0.1580(3) 0.4433(3) 0.3258(2) 0.0226(8) Uani 1 1 d . . .
H45 H 0.1083 0.3953 0.3170 0.027 Uiso 1 1 calc R . .
C6 C 0.3005(3) 0.4277(3) 0.2012(2) 0.0205(8) Uani 1 1 d . . .
C17 C 0.3899(3) 0.2935(3) -0.0834(2) 0.0199(8) Uani 1 1 d . . .
C23 C 0.5981(3) 0.1808(3) 0.0845(2) 0.0193(8) Uani 1 1 d . . .
C33 C 0.8398(3) 0.0506(3) 0.3358(2) 0.0211(8) Uani 1 1 d . . .
H33 H 0.9009 0.0539 0.2944 0.025 Uiso 1 1 calc R . .
H38 H 0.162(3) 0.478(3) -0.340(2) 0.025 Uiso 1 1 d . . .
O51 O 1.0840(2) -0.3685(2) 0.54422(17) 0.0302(6) Uani 1 1 d . . .
N7 N 0.8455(3) 0.0218(3) 0.41897(19) 0.0220(7) Uani 1 1 d . . .
O49 O 1.0105(2) -0.1912(2) 0.50396(17) 0.0301(6) Uani 1 1 d . . .
O55 O 1.0011(3) 0.2670(3) 0.2786(2) 0.0422(8) Uani 1 1 d . . .
O20 O 0.0355(3) 0.1022(3) 0.1828(2) 0.0479(8) Uani 1 1 d G . .
H20A H 0.0282 0.1576 0.2077 0.072 Uiso 1 1 d G . .
H20B H 0.0551 0.1255 0.1298 0.072 Uiso 1 1 d G . .
C60 C 0.9335(5) 0.3020(6) 0.8389(4) 0.0781(19) Uani 1 1 d . . .
H60A H 0.8563 0.2929 0.8585 0.117 Uiso 1 1 calc R . .
H60B H 0.9518 0.2786 0.7855 0.117 Uiso 1 1 calc R . .
H60C H 0.9469 0.3801 0.8313 0.117 Uiso 1 1 calc R . .
O52 O 0.9587(2) 0.4381(3) 0.2136(2) 0.0434(8) Uani 1 1 d . . .
O54 O 0.8278(2) 0.3292(3) 0.2697(2) 0.0445(8) Uani 1 1 d . . .
N6 N 0.7342(3) 0.0744(3) 0.31942(18) 0.0226(7) Uani 1 1 d . . .
N5 N 0.9281(3) 0.3449(3) 0.2519(2) 0.0286(8) Uani 1 1 d . . .
C27 C 0.7569(3) 0.1518(3) 0.1658(2) 0.0263(9) Uani 1 1 d . . .
H27 H 0.8322 0.1570 0.1679 0.032 Uiso 1 1 calc R . .
C21 C 0.2749(3) 0.4044(3) -0.1883(2) 0.0253(9) Uani 1 1 d . . .
H21 H 0.2390 0.4739 -0.2118 0.030 Uiso 1 1 calc R . .
N4 N 0.6662(3) 0.0655(4) 0.3944(2) 0.0426(10) Uani 1 1 d . . .
C24 C 0.5325(3) 0.1362(3) 0.1595(2) 0.0223(8) Uani 1 1 d . . .
H24 H 0.4575 0.1297 0.1574 0.027 Uiso 1 1 calc R . .
C26 C 0.6887(3) 0.1095(3) 0.2396(2) 0.0208(8) Uani 1 1 d . . .
C4 C 0.4586(3) 0.3984(3) 0.1015(2) 0.0208(8) Uani 1 1 d . . .
H4 H 0.5324 0.4094 0.0806 0.025 Uiso 1 1 calc R . .
C22 C 0.3325(3) 0.3931(3) -0.1187(2) 0.0231(8) Uani 1 1 d . . .
H22 H 0.3326 0.4557 -0.0945 0.028 Uiso 1 1 calc R . .
C7 C 0.2359(3) 0.3747(3) 0.1599(2) 0.0227(8) Uani 1 1 d . . .
H7 H 0.1608 0.3686 0.1787 0.027 Uiso 1 1 calc R . .
C25 C 0.5766(3) 0.1015(3) 0.2364(2) 0.0236(8) Uani 1 1 d . . .
H25 H 0.5315 0.0729 0.2859 0.028 Uiso 1 1 calc R . .
C19 C 0.3211(3) 0.2062(3) -0.1867(3) 0.0308(10) Uani 1 1 d . . .
H19 H 0.3155 0.1427 -0.2086 0.037 Uiso 1 1 calc R . .
O63 O 0.6622(3) 0.2540(3) 0.5594(2) 0.0563(9) Uani 1 1 d . . .
C12 C 0.6591(3) 0.0576(3) -0.0549(2) 0.0270(9) Uani 1 1 d . . .
H12 H 0.6578 0.0158 0.0010 0.032 Uiso 1 1 calc R . .
C8 C 0.2845(3) 0.3307(3) 0.0904(2) 0.0210(8) Uani 1 1 d . . .
H8 H 0.2410 0.2956 0.0623 0.025 Uiso 1 1 calc R . .
C50 C 1.0792(3) -0.2638(3) 0.5378(2) 0.0246(9) Uani 1 1 d . . .
H50 H 1.1343 -0.2376 0.5615 0.030 Uiso 1 1 calc R . .
C5 C 0.4115(3) 0.4415(3) 0.1714(2) 0.0230(8) Uani 1 1 d . . .
H5 H 0.4537 0.4794 0.1982 0.028 Uiso 1 1 calc R . .
N3 N 0.3066(3) 0.5389(3) 0.3086(2) 0.0367(9) Uani 1 1 d . . .
C18 C 0.3797(3) 0.1973(3) -0.1173(3) 0.0293(9) Uani 1 1 d . . .
H18 H 0.4131 0.1271 -0.0923 0.035 Uiso 1 1 calc R . .
C20 C 0.2711(3) 0.3102(3) -0.2231(2) 0.0244(9) Uani 1 1 d . . .
C16 C 0.6276(3) 0.2338(3) -0.1531(2) 0.0286(9) Uani 1 1 d . . .
H16 H 0.6047 0.3108 -0.1632 0.034 Uiso 1 1 calc R . .
H15 H 0.683(3) 0.234(3) -0.282(3) 0.034 Uiso 1 1 d . . .
C28 C 0.7109(3) 0.1858(3) 0.0894(2) 0.0249(9) Uani 1 1 d . . .
H28 H 0.7566 0.2129 0.0399 0.030 Uiso 1 1 calc R . .
O57 O 1.0983(3) 0.1787(3) 1.0114(2) 0.0626(10) Uani 1 1 d . . .
C13 C 0.7086(3) 0.0075(3) -0.1212(2) 0.0291(9) Uani 1 1 d . . .
H13 H 0.7384 -0.0676 -0.1103 0.035 Uiso 1 1 calc R . .
C47 C 0.2385(3) 0.5541(4) 0.3762(3) 0.0327(10) Uani 1 1 d . . .
H47 H 0.2530 0.5998 0.4119 0.039 Uiso 1 1 calc R . .
C31 C 0.7370(3) 0.0343(4) 0.4514(3) 0.0381(11) Uani 1 1 d . . .
H31 H 0.7148 0.0216 0.5098 0.046 Uiso 1 1 calc R . .
H41 H 0.817(4) -0.169(4) -0.357(3) 0.046 Uiso 1 1 d . . .
H36 H 0.112(4) 0.221(4) -0.419(3) 0.046 Uiso 1 1 d . . .
C64 C 0.5711(5) 0.2438(5) 0.5383(4) 0.0664(16) Uani 1 1 d . . .
N2 N 0.5307(5) 0.2973(5) 0.4690(4) 0.0858(17) Uani 1 1 d . . .
N1 N 0.9995(5) 0.2355(7) 0.8993(4) 0.129(3) Uani 1 1 d D . .
C62 C 0.9952(6) 0.3673(5) 0.9749(4) 0.0759(19) Uani 1 1 d D . .
H62A H 1.0349 0.4218 0.9327 0.091 Uiso 1 1 calc R . .
H62B H 1.0093 0.3728 1.0309 0.091 Uiso 1 1 calc R . .
H62C H 0.9169 0.3820 0.9699 0.091 Uiso 1 1 calc R . .
C66 C 0.4277(6) 0.2729(7) 0.4390(5) 0.103(3) Uani 1 1 d . . .
H66A H 0.4428 0.2075 0.4141 0.154 Uiso 1 1 calc R . .
H66B H 0.4023 0.3368 0.3971 0.154 Uiso 1 1 calc R . .
H66C H 0.3712 0.2587 0.4865 0.154 Uiso 1 1 calc R . .
C67 C 0.4970(6) 0.1566(7) 0.5972(5) 0.105(3) Uani 1 1 d . . .
H67A H 0.4699 0.1113 0.5638 0.158 Uiso 1 1 calc R . .
H67B H 0.4351 0.1956 0.6251 0.158 Uiso 1 1 calc R . .
H67C H 0.5398 0.1085 0.6394 0.158 Uiso 1 1 calc R . .
C68 C 0.6027(6) 0.3782(7) 0.4097(5) 0.123(3) Uani 1 1 d . . .
H68A H 0.6704 0.3793 0.4342 0.184 Uiso 1 1 calc R . .
H68B H 0.5643 0.4526 0.4006 0.184 Uiso 1 1 calc R . .
H68C H 0.6200 0.3549 0.3562 0.184 Uiso 1 1 calc R . .
C58 C 1.0377(6) 0.2382(8) 0.9599(4) 0.115(4) Uani 1 1 d D . .
C61 C 1.0379(8) 0.1023(6) 0.8886(5) 0.126(4) Uani 1 1 d D . .
H61A H 0.9728 0.0633 0.8909 0.189 Uiso 1 1 calc R . .
H61B H 1.0810 0.0639 0.9341 0.189 Uiso 1 1 calc R . .
H61C H 1.0820 0.1032 0.8347 0.189 Uiso 1 1 calc R . .
C1 C 0.3974(3) 0.3382(3) 0.0616(2) 0.0177(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N15 C38 1.328(5) . ?
N15 C36 1.354(5) . ?
N15 Cd1 2.361(3) 1_554 ?
C36 N14 1.309(5) . ?
C38 N13 1.331(5) . ?
N14 N13 1.379(4) . ?
N13 C20 1.427(4) . ?
N12 C43 1.326(4) . ?
N12 C41 1.358(5) . ?
N12 Cd2 2.300(3) 1_554 ?
C41 N11 1.317(5) . ?
C43 N10 1.329(5) . ?
N11 N10 1.367(4) . ?
N10 C14 1.427(4) . ?
C14 C13 1.367(5) . ?
C14 C15 1.393(5) . ?
C15 C16 1.390(5) . ?
Cd1 O51 2.276(2) 2_656 ?
Cd1 O51 2.276(2) 1_465 ?
Cd1 N8 2.348(3) 2_566 ?
Cd1 N8 2.348(3) . ?
Cd1 N15 2.361(3) 1_556 ?
Cd1 N15 2.361(3) 2_565 ?
Cd2 N12 2.300(3) 1_556 ?
Cd2 N12 2.300(3) 2_755 ?
Cd2 O49 2.301(3) . ?
Cd2 O49 2.301(3) 2_756 ?
Cd2 N7 2.383(3) 2_756 ?
Cd2 N7 2.383(3) . ?
N9 C45 1.337(5) . ?
N9 N3 1.367(4) . ?
N9 C6 1.436(4) . ?
C10 C9 1.355(5) . ?
C10 C23 1.486(5) . ?
C10 C11 1.491(5) . ?
C9 C17 1.489(5) . ?
C9 C1 1.496(5) . ?
N8 C45 1.323(4) . ?
N8 C47 1.359(5) . ?
C11 C12 1.375(5) . ?
C11 C16 1.408(5) . ?
C6 C7 1.385(5) . ?
C6 C5 1.388(5) . ?
C17 C22 1.372(5) . ?
C17 C18 1.421(5) . ?
C23 C28 1.393(5) . ?
C23 C24 1.396(5) . ?
C33 N7 1.320(5) . ?
C33 N6 1.330(5) . ?
O51 C50 1.248(4) . ?
O51 Cd1 2.276(2) 1_645 ?
N7 C31 1.359(5) . ?
O49 C50 1.230(4) . ?
O55 N5 1.263(4) . ?
C60 N1 1.397(8) . ?
O52 N5 1.235(4) . ?
O54 N5 1.242(4) . ?
N6 N4 1.365(4) . ?
N6 C26 1.427(4) . ?
C27 C28 1.379(5) . ?
C27 C26 1.391(5) . ?
C21 C22 1.373(5) . ?
C21 C20 1.392(5) . ?
N4 C31 1.307(5) . ?
C24 C25 1.377(5) . ?
C26 C25 1.386(5) . ?
C4 C5 1.380(5) . ?
C4 C1 1.401(5) . ?
C7 C8 1.386(5) . ?
C19 C20 1.379(5) . ?
C19 C18 1.383(5) . ?
O63 C64 1.228(7) . ?
C12 C13 1.387(5) . ?
C8 C1 1.397(5) . ?
N3 C47 1.316(5) . ?
O57 C58 1.236(8) . ?
C64 N2 1.288(8) . ?
C64 C67 1.544(9) . ?
N2 C66 1.481(8) . ?
N2 C68 1.484(9) . ?
N1 C58 1.143(8) . ?
N1 C61 1.676(9) . ?
C62 C58 1.656(10) . ?

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
C38 N15 C36 103.1(3) . . ?
C38 N15 Cd1 126.0(3) . 1_554 ?
C36 N15 Cd1 130.8(3) . 1_554 ?
N14 C36 N15 115.0(4) . . ?
N15 C38 N13 110.2(3) . . ?
C36 N14 N13 102.4(3) . . ?
C38 N13 N14 109.3(3) . . ?
C38 N13 C20 130.2(3) . . ?
N14 N13 C20 120.5(3) . . ?
C43 N12 C41 103.6(3) . . ?
C43 N12 Cd2 126.3(3) . 1_554 ?
C41 N12 Cd2 130.1(2) . 1_554 ?
N11 C41 N12 114.0(3) . . ?
N12 C43 N10 109.7(3) . . ?
C41 N11 N10 102.6(3) . . ?
C43 N10 N11 110.0(3) . . ?
C43 N10 C14 128.1(3) . . ?
N11 N10 C14 121.7(3) . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 N10 119.2(3) . . ?
C15 C14 N10 118.8(3) . . ?
C16 C15 C14 118.2(4) . . ?
O51 Cd1 O51 180.00(7) 2_656 1_465 ?
O51 Cd1 N8 89.19(10) 2_656 2_566 ?
O51 Cd1 N8 90.81(10) 1_465 2_566 ?
O51 Cd1 N8 90.81(10) 2_656 . ?
O51 Cd1 N8 89.19(10) 1_465 . ?
N8 Cd1 N8 180.0 2_566 . ?
O51 Cd1 N15 99.77(10) 2_656 1_556 ?
O51 Cd1 N15 80.23(10) 1_465 1_556 ?
N8 Cd1 N15 89.57(11) 2_566 1_556 ?
N8 Cd1 N15 90.43(11) . 1_556 ?
O51 Cd1 N15 80.23(10) 2_656 2_565 ?
O51 Cd1 N15 99.77(10) 1_465 2_565 ?
N8 Cd1 N15 90.43(11) 2_566 2_565 ?
N8 Cd1 N15 89.57(11) . 2_565 ?
N15 Cd1 N15 180.00(12) 1_556 2_565 ?
N12 Cd2 N12 180.0 1_556 2_755 ?
N12 Cd2 O49 91.30(10) 1_556 . ?
N12 Cd2 O49 88.70(10) 2_755 . ?
N12 Cd2 O49 88.70(10) 1_556 2_756 ?
N12 Cd2 O49 91.30(10) 2_755 2_756 ?
O49 Cd2 O49 180.00(14) . 2_756 ?
N12 Cd2 N7 93.30(10) 1_556 2_756 ?
N12 Cd2 N7 86.70(10) 2_755 2_756 ?
O49 Cd2 N7 92.15(10) . 2_756 ?
O49 Cd2 N7 87.85(10) 2_756 2_756 ?
N12 Cd2 N7 86.70(10) 1_556 . ?
N12 Cd2 N7 93.30(10) 2_755 . ?
O49 Cd2 N7 87.85(10) . . ?
O49 Cd2 N7 92.15(10) 2_756 . ?
N7 Cd2 N7 180.0 2_756 . ?
C45 N9 N3 109.7(3) . . ?
C45 N9 C6 129.3(3) . . ?
N3 N9 C6 120.9(3) . . ?
C9 C10 C23 122.9(3) . . ?
C9 C10 C11 121.7(3) . . ?
C23 C10 C11 115.2(3) . . ?
C10 C9 C17 123.0(3) . . ?
C10 C9 C1 120.6(3) . . ?
C17 C9 C1 116.3(3) . . ?
C45 N8 C47 103.4(3) . . ?
C45 N8 Cd1 129.9(3) . . ?
C47 N8 Cd1 126.7(2) . . ?
C12 C11 C16 118.1(3) . . ?
C12 C11 C10 120.7(3) . . ?
C16 C11 C10 121.2(3) . . ?
N8 C45 N9 109.9(3) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 N9 119.8(3) . . ?
C5 C6 N9 119.5(3) . . ?
C22 C17 C18 117.0(3) . . ?
C22 C17 C9 122.9(3) . . ?
C18 C17 C9 119.8(3) . . ?
C28 C23 C24 117.7(3) . . ?
C28 C23 C10 121.4(3) . . ?
C24 C23 C10 120.8(3) . . ?
N7 C33 N6 110.4(3) . . ?
C50 O51 Cd1 140.3(3) . 1_645 ?
C33 N7 C31 102.6(3) . . ?
C33 N7 Cd2 131.0(3) . . ?
C31 N7 Cd2 124.7(2) . . ?
C50 O49 Cd2 126.4(2) . . ?
C33 N6 N4 109.7(3) . . ?
C33 N6 C26 129.9(3) . . ?
N4 N6 C26 120.4(3) . . ?
O52 N5 O54 121.4(3) . . ?
O52 N5 O55 118.6(3) . . ?
O54 N5 O55 119.8(4) . . ?
C28 C27 C26 118.9(3) . . ?
C22 C21 C20 119.0(3) . . ?
C31 N4 N6 102.3(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 N6 119.5(3) . . ?
C27 C26 N6 119.9(3) . . ?
C5 C4 C1 121.3(3) . . ?
C17 C22 C21 122.7(3) . . ?
C6 C7 C8 119.3(3) . . ?
C24 C25 C26 119.5(4) . . ?
C20 C19 C18 119.2(3) . . ?
C11 C12 C13 121.7(4) . . ?
C7 C8 C1 121.2(3) . . ?
O49 C50 O51 127.8(4) . . ?
C4 C5 C6 119.4(3) . . ?
C47 N3 N9 102.6(3) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 N13 119.1(3) . . ?
C21 C20 N13 120.2(3) . . ?
C15 C16 C11 120.7(4) . . ?
C27 C28 C23 121.8(4) . . ?
C14 C13 C12 118.8(4) . . ?
N3 C47 N8 114.4(3) . . ?
N4 C31 N7 115.1(4) . . ?
O63 C64 N2 126.2(7) . . ?
O63 C64 C67 118.6(6) . . ?
N2 C64 C67 115.2(6) . . ?
C64 N2 C66 125.3(7) . . ?
C64 N2 C68 116.0(6) . . ?
C66 N2 C68 118.1(6) . . ?
C58 N1 C60 141.6(10) . . ?
C58 N1 C61 101.9(8) . . ?
C60 N1 C61 116.5(7) . . ?
N1 C58 O57 140.3(11) . . ?
N1 C58 C62 103.0(8) . . ?
O57 C58 C62 116.7(7) . . ?
C8 C1 C4 117.9(3) . . ?
C8 C1 C9 121.0(3) . . ?
C4 C1 C9 121.0(3) . . ?

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
C38 N15 C36 N14 0.3(6) . . . . ?
Cd1 N15 C36 N14 -174.9(3) 1_554 . . . ?
C36 N15 C38 N13 -0.4(5) . . . . ?
Cd1 N15 C38 N13 175.1(3) 1_554 . . . ?
N15 C36 N14 N13 -0.1(6) . . . . ?
N15 C38 N13 N14 0.4(5) . . . . ?
N15 C38 N13 C20 -178.3(4) . . . . ?
C36 N14 N13 C38 -0.2(5) . . . . ?
C36 N14 N13 C20 178.7(4) . . . . ?
C43 N12 C41 N11 -0.1(5) . . . . ?
Cd2 N12 C41 N11 -178.1(3) 1_554 . . . ?
C41 N12 C43 N10 0.1(4) . . . . ?
Cd2 N12 C43 N10 178.2(2) 1_554 . . . ?
N12 C41 N11 N10 0.1(4) . . . . ?
N12 C43 N10 N11 -0.1(4) . . . . ?
N12 C43 N10 C14 173.8(3) . . . . ?
C41 N11 N10 C43 0.0(4) . . . . ?
C41 N11 N10 C14 -174.3(3) . . . . ?
C43 N10 C14 C13 -129.9(4) . . . . ?
N11 N10 C14 C13 43.3(5) . . . . ?
C43 N10 C14 C15 45.6(6) . . . . ?
N11 N10 C14 C15 -141.2(4) . . . . ?
C13 C14 C15 C16 -5.2(6) . . . . ?
N10 C14 C15 C16 179.4(3) . . . . ?
C23 C10 C9 C17 -164.9(3) . . . . ?
C11 C10 C9 C17 10.3(6) . . . . ?
C23 C10 C9 C1 11.3(6) . . . . ?
C11 C10 C9 C1 -173.5(3) . . . . ?
O51 Cd1 N8 C45 4.8(3) 2_656 . . . ?
O51 Cd1 N8 C45 -175.2(3) 1_465 . . . ?
N8 Cd1 N8 C45 172(100) 2_566 . . . ?
N15 Cd1 N8 C45 104.6(3) 1_556 . . . ?
N15 Cd1 N8 C45 -75.4(3) 2_565 . . . ?
O51 Cd1 N8 C47 -175.5(3) 2_656 . . . ?
O51 Cd1 N8 C47 4.5(3) 1_465 . . . ?
N8 Cd1 N8 C47 -9(100) 2_566 . . . ?
N15 Cd1 N8 C47 -75.7(3) 1_556 . . . ?
N15 Cd1 N8 C47 104.3(3) 2_565 . . . ?
C9 C10 C11 C12 -137.2(4) . . . . ?
C23 C10 C11 C12 38.4(5) . . . . ?
C9 C10 C11 C16 45.0(5) . . . . ?
C23 C10 C11 C16 -139.4(4) . . . . ?
C47 N8 C45 N9 -1.1(4) . . . . ?
Cd1 N8 C45 N9 178.6(2) . . . . ?
N3 N9 C45 N8 1.4(4) . . . . ?
C6 N9 C45 N8 179.0(3) . . . . ?
C45 N9 C6 C7 15.2(6) . . . . ?
N3 N9 C6 C7 -167.3(4) . . . . ?
C45 N9 C6 C5 -164.2(4) . . . . ?
N3 N9 C6 C5 13.2(5) . . . . ?
C10 C9 C17 C22 -143.7(4) . . . . ?
C1 C9 C17 C22 40.0(5) . . . . ?
C10 C9 C17 C18 42.2(5) . . . . ?
C1 C9 C17 C18 -134.1(4) . . . . ?
C9 C10 C23 C28 -136.0(4) . . . . ?
C11 C10 C23 C28 48.5(5) . . . . ?
C9 C10 C23 C24 47.3(5) . . . . ?
C11 C10 C23 C24 -128.2(4) . . . . ?
N6 C33 N7 C31 -2.4(4) . . . . ?
N6 C33 N7 Cd2 -167.5(2) . . . . ?
N12 Cd2 N7 C33 171.6(3) 1_556 . . . ?
N12 Cd2 N7 C33 -8.4(3) 2_755 . . . ?
O49 Cd2 N7 C33 -97.0(3) . . . . ?
O49 Cd2 N7 C33 83.0(3) 2_756 . . . ?
N7 Cd2 N7 C33 86(100) 2_756 . . . ?
N12 Cd2 N7 C31 9.3(3) 1_556 . . . ?
N12 Cd2 N7 C31 -170.7(3) 2_755 . . . ?
O49 Cd2 N7 C31 100.7(3) . . . . ?
O49 Cd2 N7 C31 -79.3(3) 2_756 . . . ?
N7 Cd2 N7 C31 -76(100) 2_756 . . . ?
N12 Cd2 O49 C50 -94.6(3) 1_556 . . . ?
N12 Cd2 O49 C50 85.4(3) 2_755 . . . ?
O49 Cd2 O49 C50 -148(100) 2_756 . . . ?
N7 Cd2 O49 C50 -1.2(3) 2_756 . . . ?
N7 Cd2 O49 C50 178.8(3) . . . . ?
N7 C33 N6 N4 2.4(4) . . . . ?
N7 C33 N6 C26 179.6(3) . . . . ?
C33 N6 N4 C31 -1.2(5) . . . . ?
C26 N6 N4 C31 -178.8(4) . . . . ?
C28 C23 C24 C25 2.1(5) . . . . ?
C10 C23 C24 C25 178.9(3) . . . . ?
C28 C27 C26 C25 0.2(6) . . . . ?
C28 C27 C26 N6 -179.7(3) . . . . ?
C33 N6 C26 C25 163.4(4) . . . . ?
N4 N6 C26 C25 -19.6(5) . . . . ?
C33 N6 C26 C27 -16.8(6) . . . . ?
N4 N6 C26 C27 160.2(4) . . . . ?
C18 C17 C22 C21 -5.4(6) . . . . ?
C9 C17 C22 C21 -179.7(4) . . . . ?
C20 C21 C22 C17 2.2(6) . . . . ?
C5 C6 C7 C8 2.9(6) . . . . ?
N9 C6 C7 C8 -176.6(3) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C27 C26 C25 C24 -0.3(6) . . . . ?
N6 C26 C25 C24 179.5(3) . . . . ?
C16 C11 C12 C13 -8.1(6) . . . . ?
C10 C11 C12 C13 174.0(4) . . . . ?
C6 C7 C8 C1 0.5(6) . . . . ?
Cd2 O49 C50 O51 176.6(3) . . . . ?
Cd1 O51 C50 O49 6.0(7) 1_645 . . . ?
C1 C4 C5 C6 -1.7(6) . . . . ?
C7 C6 C5 C4 -2.2(6) . . . . ?
N9 C6 C5 C4 177.2(3) . . . . ?
C45 N9 N3 C47 -1.0(4) . . . . ?
C6 N9 N3 C47 -178.9(4) . . . . ?
C20 C19 C18 C17 -0.5(6) . . . . ?
C22 C17 C18 C19 4.5(6) . . . . ?
C9 C17 C18 C19 179.0(4) . . . . ?
C18 C19 C20 C21 -2.9(6) . . . . ?
C18 C19 C20 N13 179.8(4) . . . . ?
C22 C21 C20 C19 2.1(6) . . . . ?
C22 C21 C20 N13 179.3(4) . . . . ?
C38 N13 C20 C19 -175.8(4) . . . . ?
N14 N13 C20 C19 5.7(6) . . . . ?
C38 N13 C20 C21 7.0(7) . . . . ?
N14 N13 C20 C21 -171.5(4) . . . . ?
C14 C15 C16 C11 -1.6(6) . . . . ?
C12 C11 C16 C15 8.0(6) . . . . ?
C10 C11 C16 C15 -174.1(4) . . . . ?
C26 C27 C28 C23 1.1(6) . . . . ?
C24 C23 C28 C27 -2.2(6) . . . . ?
C10 C23 C28 C27 -179.0(4) . . . . ?
C15 C14 C13 C12 5.2(6) . . . . ?
N10 C14 C13 C12 -179.4(4) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
N9 N3 C47 N8 0.3(5) . . . . ?
C45 N8 C47 N3 0.5(5) . . . . ?
Cd1 N8 C47 N3 -179.3(3) . . . . ?
N6 N4 C31 N7 -0.3(5) . . . . ?
C33 N7 C31 N4 1.7(5) . . . . ?
Cd2 N7 C31 N4 168.1(3) . . . . ?
O63 C64 N2 C66 171.3(6) . . . . ?
C67 C64 N2 C66 -6.7(10) . . . . ?
O63 C64 N2 C68 0.4(10) . . . . ?
C67 C64 N2 C68 -177.6(7) . . . . ?
C60 N1 C58 O57 -177.7(8) . . . . ?
C61 N1 C58 O57 5.1(12) . . . . ?
C60 N1 C58 C62 0.0(12) . . . . ?
C61 N1 C58 C62 -177.1(5) . . . . ?
C7 C8 C1 C4 -4.3(6) . . . . ?
C7 C8 C1 C9 173.8(3) . . . . ?
C5 C4 C1 C8 4.9(5) . . . . ?
C5 C4 C1 C9 -173.2(3) . . . . ?
C10 C9 C1 C8 -131.3(4) . . . . ?
C17 C9 C1 C8 45.1(5) . . . . ?
C10 C9 C1 C4 46.7(5) . . . . ?
C17 C9 C1 C4 -136.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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 1506063'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C244 H171 Cd8 N88 O28'
_chemical_formula_weight         5682.89

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

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                   20.477(4)
_cell_length_b                   23.839(5)
_cell_length_c                   17.521(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.11(3)
_cell_angle_gamma                90.00
_cell_volume                     7979(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    10303
_cell_measurement_theta_min      1.7085
_cell_measurement_theta_max      27.8545

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2859
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7536
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32837
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.01
_reflns_number_total             13869
_reflns_number_gt                9908
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1947P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00175(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_number_reflns         13869
_refine_ls_number_parameters     782
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.1001
_refine_ls_wR_factor_ref         0.2835
_refine_ls_wR_factor_gt          0.2656
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.004

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 0.24266(2) 0.340099(17) 0.25807(3) 0.06955(12) Uani 1 1 d . . .
Cd2 Cd 1.00021(2) 0.07938(2) 0.75185(3) 0.08216(14) Uani 1 1 d . . .
C68 C 0.4908(2) 0.0723(2) 0.7764(3) 0.0462(13) Uani 1 1 d . . .
C67 C 0.4485(2) 0.11371(16) 0.6350(2) 0.0331(5) Uani 1 1 d U . .
N13 N 0.2409(2) 0.17785(19) 0.3877(3) 0.0575(14) Uani 1 1 d . . .
C66 C 0.5409(2) 0.0457(2) 0.8520(3) 0.0466(13) Uani 1 1 d . . .
C65 C 0.9219(3) 0.1624(3) 0.5999(3) 0.0702(17) Uani 1 1 d . . .
H65 H 0.9037 0.1316 0.5663 0.084 Uiso 1 1 calc R . .
C64 C 0.3534(2) 0.1692(2) 0.4999(3) 0.0434(13) Uani 1 1 d . . .
N12 N 0.30481(19) 0.19718(15) 0.4324(2) 0.0398(10) Uani 1 1 d . . .
C63 C 0.2146(3) 0.2158(2) 0.3339(3) 0.0549(15) Uani 1 1 d . . .
H63 H 0.1707 0.2115 0.2933 0.066 Uiso 1 1 calc R . .
N2 N 0.8818(2) 0.0536(3) 0.7065(3) 0.0910(18) Uani 1 1 d . . .
C62 C 0.3127(3) 0.2476(2) 0.4086(3) 0.0556(5) Uani 1 1 d U . .
H62 H 0.3511 0.2708 0.4330 0.067 Uiso 1 1 calc R . .
C61 C 0.7061(3) 0.0611(3) 0.6952(3) 0.0600(17) Uani 1 1 d . . .
C60 C 0.8347(3) 0.0724(3) 0.7341(3) 0.0678(17) Uani 1 1 d . . .
H60 H 0.8431 0.0976 0.7772 0.081 Uiso 1 1 calc R . .
N3 N 0.7711(3) 0.0495(2) 0.6898(3) 0.0668(15) Uani 1 1 d . . .
N11 N 0.2523(2) 0.2613(2) 0.3384(3) 0.0705(16) Uani 1 1 d . . .
C59 C 0.4199(3) 0.1899(3) 0.5371(3) 0.0627(16) Uani 1 1 d . . .
H59 H 0.4329 0.2223 0.5166 0.075 Uiso 1 1 calc R . .
C58 C 0.6356(3) 0.1000(3) 0.7633(3) 0.0629(17) Uani 1 1 d . . .
H58 H 0.6309 0.1200 0.8067 0.076 Uiso 1 1 calc R . .
O3W O 0.3225(2) 0.3890(2) 0.3656(3) 0.0968(17) Uani 1 1 d . . .
C57 C 0.5734(2) 0.0784(2) 0.7034(3) 0.0476(13) Uani 1 1 d . . .
N20 N 0.9686(4) 0.1648(3) 0.6782(4) 0.1010(6) Uani 1 1 d U . .
C56 C 0.7005(3) 0.0939(3) 0.7622(4) 0.074(2) Uani 1 1 d . . .
H56 H 0.7395 0.1098 0.8020 0.088 Uiso 1 1 calc R . .
C55 C 0.4679(3) 0.1639(2) 0.6042(3) 0.0642(17) Uani 1 1 d . . .
H55 H 0.5124 0.1789 0.6291 0.077 Uiso 1 1 calc R . .
C54 C 0.3363(3) 0.12081(19) 0.5321(3) 0.0535(16) Uani 1 1 d . . .
H54 H 0.2915 0.1061 0.5077 0.064 Uiso 1 1 calc R . .
C53 C 0.3833(3) 0.09340(19) 0.5992(3) 0.0507(15) Uani 1 1 d . . .
H53 H 0.3698 0.0611 0.6194 0.061 Uiso 1 1 calc R . .
C52 C 0.5811(3) 0.0517(3) 0.6417(4) 0.0688(19) Uani 1 1 d . . .
H52 H 0.5413 0.0378 0.6010 0.083 Uiso 1 1 calc R . .
O2W O 0.1638(3) 0.2916(2) 0.1467(4) 0.125(2) Uani 1 1 d . . .
C51 C 0.6423(4) 0.0435(3) 0.6343(4) 0.086(2) Uani 1 1 d . . .
H51 H 0.6437 0.0255 0.5877 0.103 Uiso 1 1 calc R . .
C50 C 0.4216(2) 0.08701(19) 0.7856(3) 0.0400(12) Uani 1 1 d . . .
C49 C 0.5046(2) 0.08751(15) 0.7121(2) 0.0328(10) Uani 1 1 d . . .
C48 C 0.4024(3) 0.1382(2) 0.8030(4) 0.0658(18) Uani 1 1 d . . .
H48 H 0.4344 0.1670 0.8083 0.079 Uiso 1 1 calc R . .
C47 C 0.3706(3) 0.0438(2) 0.7706(3) 0.0561(16) Uani 1 1 d . . .
H47 H 0.3805 0.0076 0.7581 0.067 Uiso 1 1 calc R . .
N4 N 0.7775(3) 0.0171(3) 0.6312(4) 0.0923(19) Uani 1 1 d . . .
O1W O 0.98336(5) 0.13340(5) 0.85702(6) 0.156(3) Uani 1 1 d . . .
C40 C 0.87541(5) 0.39033(5) 0.31754(6) 0.1018(6) Uani 0.50 1 d PRU . .
H40 H 0.8539 0.4103 0.3477 0.122 Uiso 0.50 1 calc PR . .
C33 C 0.73431(5) 0.32694(5) 0.29667(6) 0.0615(16) Uani 1 1 d R A .
N21 N 0.90983(5) 0.21841(5) 0.58504(6) 0.056(3) Uani 0.50 1 d PR H .
C31 C 0.34241(5) 0.15290(5) 0.81358(6) 0.0792(19) Uani 1 1 d R . .
H31 H 0.3342 0.1883 0.8306 0.095 Uiso 1 1 calc R . .
C30 C 0.30772(5) 0.05596(5) 0.77491(6) 0.073(2) Uani 1 1 d R . .
H30 H 0.2739 0.0279 0.7633 0.088 Uiso 1 1 calc R . .
N22 N 0.94889(5) 0.25389(5) 0.64876(6) 0.073(3) Uani 0.50 1 d PR . .
C27 C 0.84538(5) 0.01968(5) 0.64423(6) 0.105(3) Uani 1 1 d R . .
H27 H 0.8660 -0.0002 0.6131 0.125 Uiso 1 1 calc R . .
C26 C 0.55281(5) 0.06920(5) 0.93043(6) 0.0544(6) Uani 0.50 1 d PRU . .
H26 H 0.5337 0.1039 0.9350 0.065 Uiso 0.50 1 calc PR . .
C25 C 0.29221(5) 0.10726(5) 0.79535(6) 0.0513(14) Uani 1 1 d R . .
C22 C 0.61822(5) -0.02953(5) 0.91777(6) 0.0879(6) Uani 1 1 d RU . .
H22 H 0.6337 -0.0657 0.9138 0.105 Uiso 1 1 calc R . .
C21 C 0.63676(5) -0.00486(5) 0.99193(6) 0.0417(11) Uani 1 1 d R . .
N5 N 0.68430(5) -0.03089(5) 1.06430(6) 0.0435(11) Uani 1 1 d R . .
C20 C 0.59343(5) 0.03987(5) 1.00063(6) 0.1318(11) Uani 1 1 d RU . .
H20 H 0.5923 0.0492 1.0517 0.158 Uiso 1 1 calc R . .
C19 C 0.66964(5) -0.06997(5) 1.10929(6) 0.0489(5) Uani 1 1 d RU . .
H19 H 0.6253 -0.0839 1.1015 0.059 Uiso 1 1 calc R . .
N7 N 0.75322(5) -0.01944(5) 1.09229(6) 0.0680(13) Uani 1 1 d R . .
N6 N 0.72782(5) -0.08564(5) 1.16632(6) 0.0544(12) Uani 1 1 d R . .
C18 C 0.78020(5) -0.05068(5) 1.15644(6) 0.0612(17) Uani 1 1 d R . .
H18 H 0.8270 -0.0503 1.1909 0.073 Uiso 1 1 calc R . .
C17 C 0.76310(5) 0.35630(5) 0.24440(6) 0.069(2) Uani 1 1 d R . .
C8 C 0.83755(5) 0.36474(5) 0.26320(6) 0.0736(19) Uani 1 1 d RU . .
C7 C 0.86529(5) 0.35736(5) 0.19614(6) 0.0545(6) Uani 0.50 1 d PRU . .
H7 H 0.8347 0.3506 0.1430 0.065 Uiso 0.50 1 calc PR . .
C6 C 0.95123(5) 0.39610(5) 0.34591(6) 0.084(3) Uani 0.50 1 d PRU . .
H6 H 0.9791 0.4110 0.3962 0.101 Uiso 0.50 1 calc PR . .
C5 C 0.93672(5) 0.36047(5) 0.21268(6) 0.0394(6) Uani 0.50 1 d PRU . .
H5 H 0.9562 0.3519 0.1737 0.047 Uiso 0.50 1 calc PR . .
C4 C 0.97531(5) 0.37651(5) 0.28801(6) 0.097(2) Uani 1 1 d RU . .
N14 N 1.05231(5) 0.38528(5) 0.30511(6) 0.085(2) Uani 1 1 d R . .
C3 C 1.08642(5) 0.35653(5) 0.26653(6) 0.094(2) Uani 1 1 d R . .
H3 H 1.0680 0.3299 0.2257 0.112 Uiso 1 1 calc R . .
N16 N 1.09188(5) 0.41525(5) 0.36100(6) 0.090(2) Uani 1 1 d R . .
N15 N 1.15225(5) 0.37378(5) 0.29845(6) 0.0873(19) Uani 1 1 d R . .
C2 C 1.15699(5) 0.41103(5) 0.35823(6) 0.089(3) Uani 1 1 d R . .
H2 H 1.1969 0.4300 0.3910 0.107 Uiso 1 1 calc R . .
C1 C 0.98241(5) 0.21440(5) 0.70587(6) 0.117(7) Uani 0.50 1 d PRU . .
H1 H 1.0120 0.2228 0.7589 0.140 Uiso 0.50 1 calc PR . .
O1 O 0.33508(5) 0.49984(5) 0.36239(6) 0.107(2) Uani 1 1 d R . .
O2 O 0.34966(5) 0.57639(5) 0.43566(6) 0.222(6) Uani 1 1 d R . .
N1 N 0.31954(5) 0.52836(5) 0.41795(6) 0.115(3) Uani 1 1 d R . .
O3 O 0.26809(5) 0.50936(5) 0.43538(6) 0.145(3) Uani 1 1 d R . .
C1A C 0.61234(5) 0.29702(5) 0.19616(6) 0.116(6) Uani 0.50 1 d PRU A 2
H1AA H 0.6180 0.3200 0.1532 0.139 Uiso 0.50 1 calc PR B 2
H1AB H 0.6278 0.2594 0.1902 0.139 Uiso 0.50 1 calc PR C 2
C1B C 0.55162(5) 0.31557(5) 0.31682(6) 0.1302(6) Uani 0.50 1 d PRU A 2
H1B H 0.5336 0.3216 0.3579 0.156 Uiso 0.50 1 calc PR D 2
C1C C 0.62471(5) 0.31911(5) 0.33181(6) 0.100(5) Uani 0.50 1 d PR A 2
H1C H 0.6528 0.3204 0.3869 0.121 Uiso 0.50 1 calc PR E 2
C1D C 0.53642(5) 0.29519(5) 0.18498(6) 0.0531(6) Uani 0.25 1 d PRU A 2
H1DA H 0.5119 0.3225 0.1436 0.064 Uiso 0.25 1 calc PR F 2
H1DB H 0.5183 0.2585 0.1639 0.064 Uiso 0.25 1 calc PR G 2
C1F C 0.77042(5) 0.23538(5) 0.37177(6) 0.0949(6) Uani 0.50 1 d PRU H 2
H1F H 0.7366 0.2150 0.3313 0.114 Uiso 0.50 1 calc PR I 2
C1G C 0.81735(5) 0.21247(5) 0.44887(6) 0.100(6) Uani 0.50 1 d PR H 2
H1G H 0.8132 0.1752 0.4622 0.120 Uiso 0.50 1 calc PR J 2
C1H C 0.82367(5) 0.32750(5) 0.43194(6) 0.0929(6) Uani 0.50 1 d PRU H 2
H1H H 0.8231 0.3658 0.4217 0.112 Uiso 0.50 1 calc PR K 2
C1I C 0.86522(5) 0.31146(5) 0.51213(6) 0.138(8) Uani 0.50 1 d PR H 2
H1I H 0.8861 0.3332 0.5586 0.165 Uiso 0.50 1 calc PR L 2
C1J C 0.57584(5) -0.00145(5) 0.84629(6) 0.0350(5) Uani 0.50 1 d PRU . .
H1J H 0.5719 -0.0153 0.7952 0.042 Uiso 0.50 1 calc PR . .
C39 C 0.86614(5) 0.24490(5) 0.50010(6) 0.112(3) Uani 1 1 d R . .
C36 C 0.78442(5) 0.29602(5) 0.36733(6) 0.0731(18) Uani 1 1 d RU . .
C1E C 0.35126(5) 0.25906(5) 0.21703(6) 0.0853(6) Uani 0.50 1 d PRU A 1
H1E H 0.3195 0.2295 0.2037 0.102 Uiso 0.50 1 calc PR M 1
N1A N 0.42311(5) 0.25040(5) 0.23119(6) 0.084(4) Uani 0.50 1 d PR A 1
H H 0.4457 0.2192 0.2409 0.101 Uiso 0.50 1 calc PR N 2
O4W O 1.00895(5) 0.04221(5) 0.64491(6) 0.282(5) Uani 1 1 d R . .
C46 C 0.6602(2) 0.32096(17) 0.2810(3) 0.0661(16) Uani 1 1 d GU . .
C45 C 0.6363(3) 0.26875(18) 0.2948(4) 0.072(3) Uani 0.50 1 d PG A 1
H45 H 0.6674 0.2389 0.3122 0.086 Uiso 0.50 1 calc PR A 1
C44 C 0.5660(3) 0.2612(2) 0.2827(5) 0.066(3) Uani 0.50 1 d PG A 1
H44 H 0.5500 0.2262 0.2920 0.079 Uiso 0.50 1 calc PR A 1
C43 C 0.5195(2) 0.3058(3) 0.2568(4) 0.095(2) Uani 1 1 d G A .
C42 C 0.5434(2) 0.3580(2) 0.2429(5) 0.111(4) Uani 0.75 1 d PG A 1
H42 H 0.5123 0.3878 0.2255 0.134 Uiso 0.75 1 calc PR A 1
C41 C 0.6137(2) 0.36557(18) 0.2550(4) 0.1351(11) Uani 0.50 1 d PGU A 1
H41 H 0.6297 0.4005 0.2458 0.162 Uiso 0.50 1 calc PR A 1
N9 N 0.44513(18) 0.29604(17) 0.2267(3) 0.098(2) Uani 1 1 d G . .
N10 N 0.4007(3) 0.2610(3) 0.1638(4) 0.1139(6) Uani 0.50 1 d PGU A 2
C29 C 0.3311(2) 0.2680(3) 0.1616(5) 0.0920(6) Uani 0.50 1 d PGU A 2
H29 H 0.2916 0.2499 0.1261 0.110 Uiso 0.50 1 calc PR A 2
N8 N 0.3326(2) 0.3073(3) 0.2231(4) 0.0985(19) Uani 1 1 d G A .
C28 C 0.4031(2) 0.3246(2) 0.2633(3) 0.090(3) Uani 1 1 d G A .
H28 H 0.4189 0.3502 0.3061 0.108 Uiso 1 1 calc R . .
N17 N 0.22957(15) 0.11646(15) 0.80371(19) 0.0667(16) Uani 1 1 d G . .
C24 C 0.16521(17) 0.0878(2) 0.7656(3) 0.085(2) Uani 1 1 d G . .
H24 H 0.1575 0.0582 0.7288 0.102 Uiso 1 1 calc R . .
N18 N 0.11466(16) 0.1122(2) 0.7936(3) 0.0761(17) Uani 1 1 d G . .
C23 C 0.1478(3) 0.1559(3) 0.8490(4) 0.074(4) Uani 0.50 1 d PG . .
H23 H 0.1267 0.1788 0.8764 0.089 Uiso 0.50 1 calc PR . .
N19 N 0.2188(2) 0.1586(2) 0.8553(3) 0.063(3) Uani 0.50 1 d PG . .
C16 C 0.7196(2) 0.43871(16) 0.1456(2) 0.136(4) Uani 1 1 d G . .
H16 H 0.7498 0.4622 0.1850 0.163 Uiso 1 1 calc R . .
C15 C 0.7109(3) 0.38334(17) 0.1649(3) 0.096(2) Uani 1 1 d GU . .
C14 C 0.6658(3) 0.34823(18) 0.1060(3) 0.153(4) Uani 1 1 d GU . .
H14 H 0.6600 0.3112 0.1189 0.184 Uiso 1 1 calc R . .
C13 C 0.6293(3) 0.3685(2) 0.0278(3) 0.104(3) Uani 1 1 d G . .
H13 H 0.5992 0.3450 -0.0116 0.124 Uiso 1 1 calc R . .
C12 C 0.6380(3) 0.4239(2) 0.0085(3) 0.059(3) Uani 0.50 1 d PG . .
C11 C 0.6831(3) 0.45899(17) 0.0674(3) 0.098(3) Uani 1 1 d G . .
H11 H 0.6889 0.4960 0.0544 0.118 Uiso 1 1 calc R . .
N23 N 0.5953(3) 0.4449(2) -0.0633(3) 0.079(4) Uani 0.50 1 d PG . .
N25 N 0.5606(4) 0.4118(2) -0.1337(3) 0.078(4) Uani 0.50 1 d PG . .
C10 C 0.5247(4) 0.4486(3) -0.1991(3) 0.0820(6) Uani 0.50 1 d PGU . .
H10 H 0.4977 0.4380 -0.2522 0.098 Uiso 0.50 1 calc PR . .
N24 N 0.5371(4) 0.5045(3) -0.1691(4) 0.0750(6) Uani 0.50 1 d PGU . .
C9 C 0.5808(4) 0.5022(2) -0.0852(3) 0.0773(5) Uani 1 1 d GU . .
H9 H 0.5970 0.5328 -0.0507 0.093 Uiso 1 1 calc R . .


_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 N8 2.279(5) . ?
Cd1 N11 2.312(5) . ?
Cd1 O3W 2.315(5) . ?
Cd1 N6 2.3364(12) 3_454 ?
Cd1 O2W 2.343(6) . ?
Cd1 N15 2.3487(13) 1_455 ?
Cd2 O4W 2.1375(13) . ?
Cd2 N24 2.219(19) 3_546 ?
Cd2 N18 2.325(18) 1_655 ?
Cd2 N2 2.346(5) . ?
Cd2 N20 2.373(7) . ?
Cd2 O1W 2.3730(13) . ?
C68 C49 1.307(7) . ?
C68 C66 1.494(6) . ?
C68 C50 1.524(7) . ?
C67 C53 1.344(7) . ?
C67 C55 1.425(7) . ?
C67 C49 1.554(5) . ?
N13 C63 1.277(7) . ?
N13 N12 1.341(5) . ?
C66 C1J 1.355(5) . ?
C66 C26 1.421(5) . ?
C65 N20 1.363(8) . ?
C65 N21 1.367(6) . ?
C64 C59 1.373(7) . ?
C64 C54 1.383(7) . ?
C64 N12 1.409(5) . ?
N12 C62 1.301(7) . ?
C63 N11 1.317(7) . ?
N2 C60 1.304(9) . ?
N2 C27 1.346(6) . ?
C62 N11 1.433(6) . ?
C61 N3 1.396(8) . ?
C61 C51 1.421(8) . ?
C61 C56 1.448(9) . ?
C60 N3 1.367(7) . ?
N3 N4 1.329(8) . ?
C59 C55 1.379(7) . ?
C58 C56 1.345(9) . ?
C58 C57 1.425(7) . ?
C57 C52 1.311(9) . ?
C57 C49 1.485(7) . ?
N20 C1 1.270(7) . ?
C54 C53 1.386(6) . ?
C52 C51 1.321(10) . ?
C50 C48 1.351(8) . ?
C50 C47 1.424(7) . ?
C48 C31 1.353(6) . ?
C47 C30 1.347(6) . ?
N4 C27 1.327(6) . ?
C40 C8 1.1611 . ?
C40 C6 1.4563 . ?
C33 C17 1.4370 . ?
C33 C46 1.449(4) . ?
C33 C36 1.4880 . ?
N21 N22 1.3994 . ?
N21 C39 1.5669 . ?
C31 C25 1.4512 . ?
C30 C25 1.3441 . ?
N22 C1 1.3653 . ?
C26 C20 1.3987 . ?
C25 N17 1.360(3) . ?
C22 C21 1.3502 . ?
C22 C1J 1.4096 . ?
C21 C20 1.4300 . ?
C21 N5 1.4322 . ?
N5 C19 1.3228 . ?
N5 N7 1.3447 . ?
C19 N6 1.3038 . ?
N7 C18 1.2946 . ?
N6 C18 1.4173 . ?
N6 Cd1 2.3364(12) 3_546 ?
C17 C8 1.4531 . ?
C17 C15 1.558(4) . ?
C8 C7 1.4882 . ?
C7 C5 1.3870 . ?
C6 C4 1.3604 . ?
C5 C4 1.3272 . ?
C4 N14 1.5098 . ?
N14 N16 1.2468 . ?
N14 C3 1.3246 . ?
C3 N15 1.3252 . ?
N16 C2 1.3552 . ?
N15 C2 1.3497 . ?
N15 Cd1 2.3487(13) 1_655 ?
O1 N1 1.3169 . ?
O2 N1 1.2845 . ?
N1 O3 1.2807 . ?
C1A C1D 1.4959 . ?
C1A C46 1.564(4) . ?
C1B C43 1.047(7) . ?
C1B C1C 1.4259 . ?
C1C C46 1.337(5) . ?
C1D C43 1.442(7) . ?
C1F C1G 1.4532 . ?
C1F C36 1.4812 . ?
C1G C39 1.3250 . ?
C1H C36 1.3548 . ?
C1H C1I 1.4083 . ?
C1I C39 1.6017 . ?
C1E N8 1.228(6) . ?
C1E N1A 1.4163 . ?
N1A N9 1.191(4) . ?
C46 C45 1.3900 . ?
C46 C41 1.3900 . ?
C45 C44 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C43 N9 1.440(5) . ?
C42 C41 1.3900 . ?
N9 C28 1.4200 . ?
N9 N10 1.4200 . ?
N10 C29 1.4200 . ?
C29 N8 1.4200 . ?
N8 C28 1.4200 . ?
N17 C24 1.4200 . ?
N17 N19 1.4200 . ?
C24 N18 1.4200 . ?
N18 C23 1.4200 . ?
N18 Cd2 2.325(4) 1_455 ?
C23 N19 1.4200 . ?
C16 C15 1.3900 . ?
C16 C11 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C12 N23 1.344(6) . ?
C12 C11 1.3900 . ?
N23 N25 1.4200 . ?
N23 C9 1.4200 . ?
N25 C10 1.4200 . ?
C10 N24 1.4200 . ?
N24 C9 1.4200 . ?
N24 Cd2 2.219(5) 3_454 ?

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
N8 Cd1 N11 89.1(2) . . ?
N8 Cd1 O3W 89.4(2) . . ?
N11 Cd1 O3W 91.90(17) . . ?
N8 Cd1 N6 89.57(15) . 3_454 ?
N11 Cd1 N6 174.65(12) . 3_454 ?
O3W Cd1 N6 93.27(14) . 3_454 ?
N8 Cd1 O2W 89.3(2) . . ?
N11 Cd1 O2W 89.32(18) . . ?
O3W Cd1 O2W 178.2(2) . . ?
N6 Cd1 O2W 85.47(15) 3_454 . ?
N8 Cd1 N15 178.20(17) . 1_455 ?
N11 Cd1 N15 89.87(14) . 1_455 ?
O3W Cd1 N15 89.15(15) . 1_455 ?
N6 Cd1 N15 91.5 3_454 1_455 ?
O2W Cd1 N15 92.18(18) . 1_455 ?
O4W Cd2 N24 95.5(16) . 3_546 ?
O4W Cd2 N18 91.3(9) . 1_655 ?
N24 Cd2 N18 90(2) 3_546 1_655 ?
O4W Cd2 N2 89.83(16) . . ?
N24 Cd2 N2 95(2) 3_546 . ?
N18 Cd2 N2 175.5(10) 1_655 . ?
O4W Cd2 N20 88.40(19) . . ?
N24 Cd2 N20 174.3(15) 3_546 . ?
N18 Cd2 N20 86.0(10) 1_655 . ?
N2 Cd2 N20 89.7(2) . . ?
O4W Cd2 O1W 170.79(6) . . ?
N24 Cd2 O1W 93.7(16) 3_546 . ?
N18 Cd2 O1W 89.1(9) 1_655 . ?
N2 Cd2 O1W 89.06(17) . . ?
N20 Cd2 O1W 82.45(19) . . ?
C49 C68 C66 126.2(5) . . ?
C49 C68 C50 121.7(4) . . ?
C66 C68 C50 111.7(4) . . ?
C53 C67 C55 119.3(4) . . ?
C53 C67 C49 124.1(4) . . ?
C55 C67 C49 116.5(4) . . ?
C63 N13 N12 104.5(4) . . ?
C1J C66 C26 119.2(3) . . ?
C1J C66 C68 119.9(4) . . ?
C26 C66 C68 120.9(4) . . ?
N20 C65 N21 99.4(5) . . ?
C59 C64 C54 117.4(4) . . ?
C59 C64 N12 120.5(5) . . ?
C54 C64 N12 122.1(4) . . ?
C62 N12 N13 109.7(4) . . ?
C62 N12 C64 125.1(4) . . ?
N13 N12 C64 124.9(4) . . ?
N13 C63 N11 117.2(4) . . ?
C60 N2 C27 103.9(4) . . ?
C60 N2 Cd2 126.6(5) . . ?
C27 N2 Cd2 129.4(4) . . ?
N12 C62 N11 108.6(4) . . ?
N3 C61 C51 122.1(6) . . ?
N3 C61 C56 121.1(5) . . ?
C51 C61 C56 116.7(6) . . ?
N2 C60 N3 109.4(6) . . ?
N4 N3 C60 109.5(6) . . ?
N4 N3 C61 121.9(5) . . ?
C60 N3 C61 128.3(5) . . ?
C63 N11 C62 99.7(4) . . ?
C63 N11 Cd1 135.5(3) . . ?
C62 N11 Cd1 124.5(4) . . ?
C64 C59 C55 121.5(5) . . ?
C56 C58 C57 125.2(6) . . ?
C52 C57 C58 116.2(5) . . ?
C52 C57 C49 123.8(4) . . ?
C58 C57 C49 120.0(5) . . ?
C1 N20 C65 113.8(6) . . ?
C1 N20 Cd2 127.7(4) . . ?
C65 N20 Cd2 117.8(5) . . ?
C58 C56 C61 116.0(5) . . ?
C59 C55 C67 119.4(5) . . ?
C64 C54 C53 122.6(5) . . ?
C67 C53 C54 119.7(4) . . ?
C57 C52 C51 123.6(6) . . ?
C52 C51 C61 122.0(6) . . ?
C48 C50 C47 116.2(5) . . ?
C48 C50 C68 126.1(4) . . ?
C47 C50 C68 117.6(4) . . ?
C68 C49 C57 123.7(4) . . ?
C68 C49 C67 122.6(4) . . ?
C57 C49 C67 113.7(4) . . ?
C50 C48 C31 128.1(5) . . ?
C30 C47 C50 119.1(5) . . ?
C27 N4 N3 103.1(5) . . ?
C8 C40 C6 130.1 . . ?
C17 C33 C46 124.69(17) . . ?
C17 C33 C36 117.0 . . ?
C46 C33 C36 118.07(17) . . ?
C65 N21 N22 115.3(2) . . ?
C65 N21 C39 125.2(2) . . ?
N22 N21 C39 118.7 . . ?
C48 C31 C25 112.5(3) . . ?
C25 C30 C47 122.2(2) . . ?
C1 N22 N21 99.2 . . ?
N4 C27 N2 114.0(4) . . ?
C20 C26 C66 119.6(2) . . ?
C30 C25 N17 119.86(16) . . ?
C30 C25 C31 121.6 . . ?
N17 C25 C31 118.43(16) . . ?
C21 C22 C1J 121.2 . . ?
C22 C21 C20 117.2 . . ?
C22 C21 N5 121.9 . . ?
C20 C21 N5 118.6 . . ?
C19 N5 N7 111.1 . . ?
C19 N5 C21 127.2 . . ?
N7 N5 C21 121.6 . . ?
C26 C20 C21 118.3 . . ?
N6 C19 N5 108.5 . . ?
C18 N7 N5 105.3 . . ?
C19 N6 C18 105.1 . . ?
C19 N6 Cd1 126.9 . 3_546 ?
C18 N6 Cd1 127.8 . 3_546 ?
N7 C18 N6 109.8 . . ?
C33 C17 C8 124.1 . . ?
C33 C17 C15 117.7(2) . . ?
C8 C17 C15 118.1(2) . . ?
C40 C8 C17 126.5 . . ?
C40 C8 C7 112.2 . . ?
C17 C8 C7 118.2 . . ?
C5 C7 C8 120.2 . . ?
C4 C6 C40 110.0 . . ?
C4 C5 C7 115.4 . . ?
C5 C4 C6 126.5 . . ?
C5 C4 N14 116.3 . . ?
C6 C4 N14 115.9 . . ?
N16 N14 C3 112.6 . . ?
N16 N14 C4 124.9 . . ?
C3 N14 C4 122.1 . . ?
N14 C3 N15 105.5 . . ?
N14 N16 C2 107.4 . . ?
C3 N15 C2 108.0 . . ?
C3 N15 Cd1 124.0 . 1_655 ?
C2 N15 Cd1 127.9 . 1_655 ?
N15 C2 N16 106.3 . . ?
N20 C1 N22 112.2(3) . . ?
O3 N1 O2 128.5 . . ?
O3 N1 O1 115.6 . . ?
O2 N1 O1 114.6 . . ?
C1D C1A C46 113.64(17) . . ?
C43 C1B C1C 115.8(3) . . ?
C46 C1C C1B 131.69(16) . . ?
C43 C1D C1A 116.45(19) . . ?
C1G C1F C36 109.9 . . ?
C39 C1G C1F 119.7 . . ?
C36 C1H C1I 130.3 . . ?
C1H C1I C39 99.7 . . ?
C66 C1J C22 120.0(2) . . ?
C1G C39 N21 116.2 . . ?
C1G C39 C1I 128.7 . . ?
N21 C39 C1I 107.7 . . ?
C1H C36 C1F 124.4 . . ?
C1H C36 C33 116.4 . . ?
C1F C36 C33 116.0 . . ?
N8 C1E N1A 117.2(2) . . ?
N9 N1A C1E 104.45(18) . . ?
C1C C46 C45 62.9(3) . . ?
C1C C46 C41 76.8(2) . . ?
C45 C46 C41 120.0 . . ?
C1C C46 C33 131.3(3) . . ?
C45 C46 C33 117.7(2) . . ?
C41 C46 C33 122.3(2) . . ?
C1C C46 C1A 108.4(3) . . ?
C45 C46 C1A 72.5(3) . . ?
C41 C46 C1A 81.2(3) . . ?
C33 C46 C1A 118.1(3) . . ?
C44 C45 C46 120.0 . . ?
C43 C44 C45 120.0 . . ?
C1B C43 C44 74.5(4) . . ?
C1B C43 C42 81.0(4) . . ?
C44 C43 C42 120.0 . . ?
C1B C43 N9 127.1(6) . . ?
C44 C43 N9 120.4(4) . . ?
C42 C43 N9 118.2(4) . . ?
C1B C43 C1D 130.9(4) . . ?
C44 C43 C1D 78.5(3) . . ?
C42 C43 C1D 78.1(3) . . ?
N9 C43 C1D 101.9(5) . . ?
C41 C42 C43 120.0 . . ?
C42 C41 C46 120.0 . . ?
N1A N9 C28 95.9(3) . . ?
N1A N9 N10 50.4(4) . . ?
C28 N9 N10 108.0 . . ?
N1A N9 C43 119.9(4) . . ?
C28 N9 C43 119.4(4) . . ?
N10 N9 C43 132.6(4) . . ?
N9 N10 C29 108.0 . . ?
N8 C29 N10 108.0 . . ?
C1E N8 C29 40.4(4) . . ?
C1E N8 C28 91.4(2) . . ?
C29 N8 C28 108.0 . . ?
C1E N8 Cd1 130.6(3) . . ?
C29 N8 Cd1 129.2(3) . . ?
C28 N8 Cd1 122.8(3) . . ?
N8 C28 N9 108.0 . . ?
C25 N17 C24 128.6(2) . . ?
C25 N17 N19 123.4(2) . . ?
C24 N17 N19 108.0 . . ?
N18 C24 N17 108.0 . . ?
C23 N18 C24 108.0 . . ?
C23 N18 Cd2 129.9(2) . 1_455 ?
C24 N18 Cd2 122.1(2) . 1_455 ?
N19 C23 N18 108.0 . . ?
C23 N19 N17 108.0 . . ?
C15 C16 C11 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C17 118.3(2) . . ?
C16 C15 C17 120.3(3) . . ?
C15 C14 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
N23 C12 C13 119.1(4) . . ?
N23 C12 C11 120.3(4) . . ?
C13 C12 C11 120.0 . . ?
C12 C11 C16 120.0 . . ?
C12 N23 N25 123.9(4) . . ?
C12 N23 C9 127.9(4) . . ?
N25 N23 C9 108.0 . . ?
N23 N25 C10 108.0 . . ?
N24 C10 N25 108.0 . . ?
C10 N24 C9 108.0 . . ?
C10 N24 Cd2 123.3(4) . 3_454 ?
C9 N24 Cd2 128.5(4) . 3_454 ?
N23 C9 N24 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.151


# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.016 0.222 0.000 623.9 91.2
2 0.000 0.722 0.000 624.0 91.1
3 0.500 0.411 0.500 243.3 52.7
4 1.000 0.911 0.500 243.3 52.7
5 0.500 0.967 0.500 63.2 10.9
6 0.500 0.805 0.500 23.3 -0.9
7 1.000 0.467 0.500 63.2 10.9
8 1.000 0.305 0.500 23.3 -0.9
_platon_squeeze_details          
; ?
;

