# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_XYP-1
_database_code_depnum_ccdc_archive 'CCDC 1025203'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 Cd2 N5 O12'
_chemical_formula_weight         762.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.286(2)
_cell_length_b                   17.2577(16)
_cell_length_c                   18.2221(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.661(3)
_cell_angle_gamma                90.00
_cell_volume                     5874.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1552
_cell_measurement_theta_min      2.1945
_cell_measurement_theta_max      28.2725

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14727
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_av_sigmaI/netI    0.1579
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5185
_reflns_number_gt                2590
_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. 
DFIX 1.24 0.01 O11 C19 O12 C22 
DFIX 1.33 0.01 N5 C19 N6 C22 
DFIX 1.47 0.01 N5 C20 N5 C21 N6 C23 N6 C24 
DFIX 2.45 C19 C20 C19 C21 C22 C23 C22 C24 
DFIX 2.49 C20 C21 C23 C24 
DFIX 2.14 O11 N5 O12 N6 
FLAT 0.02 N5 O11 C19 C20 C21 
FLAT 0.02 N6 O12 C22 C23 C24 
ISOR 0.01 0.02 O11 O12 O13 N5 N6 C19 C20 C21 C22 C23 C24 
;

_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)+(0.0390P)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_number_reflns         5185
_refine_ls_number_parameters     404
_refine_ls_number_restraints     1082
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.003
_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 0.22509(4) 0.14002(5) 0.21835(5) 0.0437(3) Uani 1 1 d U . .
Cd2 Cd 0.28662(4) 0.38197(5) 0.27787(5) 0.0433(3) Uani 1 1 d U . .
N1 N 0.1017(4) 0.1764(5) 0.1410(5) 0.0413(19) Uani 1 1 d U . .
N2 N 0.0393(4) 0.1390(5) 0.0867(6) 0.0450(19) Uani 1 1 d U . .
N3 N 0.3072(4) 0.3980(5) 0.1632(5) 0.0429(18) Uani 1 1 d U . .
N4 N 0.3131(4) 0.3558(5) 0.1055(5) 0.0452(18) Uani 1 1 d U . .
N5 N 0.8560(9) 0.2773(13) 0.0914(13) 0.150(9) Uani 0.50 1 d PDU . .
N6 N 0.5000 0.0487(14) 0.2500 0.324(14) Uani 1 2 d SDU . .
O1 O 0.1505(4) 0.3723(4) 0.1350(5) 0.0537(18) Uani 1 1 d U . .
O2 O 0.2167(3) 0.2733(4) 0.2223(4) 0.0438(16) Uani 1 1 d U . .
O3 O 0.2829(4) 0.5111(4) 0.2451(4) 0.0460(17) Uani 1 1 d U . .
O4 O 0.2715(4) 0.6012(5) 0.1510(5) 0.058(2) Uani 1 1 d U . .
O5 O 0.2798(5) 0.4196(5) -0.1059(5) 0.077(2) Uani 1 1 d U . .
O6 O 0.3096(4) 0.3016(5) -0.0500(5) 0.065(2) Uani 1 1 d U . .
O7 O -0.0963(4) 0.0903(5) -0.0806(5) 0.075(2) Uani 1 1 d U . .
O8 O -0.1271(4) 0.2112(5) -0.1154(5) 0.068(2) Uani 1 1 d U . .
O9 O 0.3465(4) 0.1461(5) 0.3092(6) 0.080(3) Uani 1 1 d U . .
H9A H 0.3643 0.1065 0.3435 0.096 Uiso 1 1 d R . .
H9B H 0.3608 0.1864 0.3426 0.096 Uiso 1 1 d R . .
O10 O 0.2421(5) 0.4230(5) 0.3529(5) 0.076(2) Uani 1 1 d U . .
H10B H 0.1994 0.4074 0.3269 0.091 Uiso 1 1 d R . .
H10C H 0.2432 0.4722 0.3565 0.091 Uiso 1 1 d R . .
O11 O 0.8921(12) 0.3512(16) 0.2083(15) 0.159(8) Uani 0.50 1 d PDU . .
O12 O 0.451(3) 0.022(3) 0.1089(16) 0.329(14) Uani 0.50 1 d PDU . .
O13 O 0.0793(8) 0.5148(9) 0.0762(10) 0.210(7) Uani 1 1 d U . .
H13A H 0.1026 0.4734 0.1023 0.252 Uiso 1 1 d R . .
H13B H 0.0609 0.5113 0.0196 0.252 Uiso 1 1 d R . .
C1 C 0.0081(7) 0.0021(8) 0.2184(8) 0.070(3) Uani 1 1 d U . .
H1 H 0.0148 -0.0452 0.2000 0.084 Uiso 1 1 calc R . .
C2 C 0.0071(7) 0.1340(8) 0.2166(8) 0.077(3) Uani 1 1 d U . .
H2 H 0.0115 0.1808 0.1950 0.092 Uiso 1 1 calc R . .
C3 C 0.0141(6) 0.0658(7) 0.1848(7) 0.045(2) Uani 1 1 d U . .
C4 C 0.0300(6) 0.0626(6) 0.1151(7) 0.049(2) Uani 1 1 d U . .
H4A H 0.0734 0.0326 0.1408 0.059 Uiso 1 1 calc R . .
H4B H -0.0087 0.0354 0.0612 0.059 Uiso 1 1 calc R . .
C5 C -0.0118(5) 0.1884(6) 0.0160(7) 0.044(2) Uani 1 1 d U . .
C6 C 0.0227(6) 0.2580(7) 0.0311(7) 0.050(2) Uani 1 1 d U . .
H6 H 0.0033 0.3028 -0.0038 0.060 Uiso 1 1 calc R . .
C7 C 0.0923(5) 0.2476(6) 0.1092(6) 0.039(2) Uani 1 1 d U . .
C8 C 0.2806(6) 0.5311(7) 0.1760(7) 0.047(2) Uani 1 1 d U . .
C9 C 0.1567(6) 0.3027(6) 0.1578(7) 0.040(2) Uani 1 1 d U . .
C10 C 0.2968(6) 0.3693(8) -0.0452(7) 0.052(2) Uani 1 1 d U . .
C11 C 0.2972(6) 0.3993(7) 0.0318(7) 0.050(2) Uani 1 1 d U . .
C12 C 0.2839(6) 0.4725(7) 0.0464(7) 0.052(2) Uani 1 1 d U . .
H12 H 0.2737 0.5157 0.0098 0.063 Uiso 1 1 calc R . .
C13 C 0.2886(6) 0.4707(7) 0.1271(7) 0.047(2) Uani 1 1 d U . .
C14 C -0.0826(6) 0.1589(7) -0.0633(7) 0.048(2) Uani 1 1 d U . .
C15 C 0.3421(5) 0.2757(6) 0.1319(7) 0.048(2) Uani 1 1 d U . .
H15A H 0.3248 0.2457 0.0773 0.058 Uiso 1 1 calc R . .
H15B H 0.3254 0.2511 0.1637 0.058 Uiso 1 1 calc R . .
C16 C 0.4243(6) 0.2766(6) 0.1940(7) 0.047(2) Uani 1 1 d U . .
C17 C 0.4616(6) 0.2745(7) 0.1554(8) 0.058(3) Uani 1 1 d U . .
H17 H 0.4368 0.2727 0.0923 0.069 Uiso 1 1 calc R . .
C18 C 0.4641(6) 0.2750(7) 0.2873(8) 0.062(3) Uani 1 1 d U . .
H18 H 0.4401 0.2742 0.3138 0.075 Uiso 1 1 calc R . .
C19 C 0.8622(12) 0.2895(15) 0.1679(14) 0.159(10) Uani 0.50 1 d PDU . .
H19 H 0.8453 0.2544 0.1896 0.191 Uiso 0.50 1 calc PR . .
C20 C 0.8840(18) 0.3357(17) 0.061(2) 0.149(10) Uani 0.50 1 d PDU . .
H20A H 0.8520 0.3793 0.0355 0.224 Uiso 0.50 1 calc PR . .
H20B H 0.8879 0.3135 0.0162 0.224 Uiso 0.50 1 calc PR . .
H20C H 0.9304 0.3526 0.1129 0.224 Uiso 0.50 1 calc PR . .
C21 C 0.8218(16) 0.2081(15) 0.0335(19) 0.142(10) Uani 0.50 1 d PDU . .
H21A H 0.8462 0.1624 0.0689 0.213 Uiso 0.50 1 calc PR . .
H21B H 0.8243 0.2107 -0.0171 0.213 Uiso 0.50 1 calc PR . .
H21C H 0.7726 0.2060 0.0110 0.213 Uiso 0.50 1 calc PR . .
C22 C 0.508(2) 0.038(3) 0.184(2) 0.322(14) Uani 0.50 1 d PDU . .
H22 H 0.5568 0.0402 0.2055 0.387 Uiso 0.50 1 d PR . .
C23 C 0.4317(17) 0.043(4) 0.238(4) 0.306(14) Uani 0.50 1 d PDU . .
H23A H 0.4013 0.0314 0.1734 0.460 Uiso 0.50 1 d PR . .
H23B H 0.4267 0.0026 0.2701 0.460 Uiso 0.50 1 d PR . .
H23C H 0.4183 0.0915 0.2485 0.460 Uiso 0.50 1 d PR . .
C24 C 0.5624(17) 0.068(4) 0.3438(15) 0.322(14) Uani 0.50 1 d PDU . .
H24A H 0.6094 0.0693 0.3584 0.482 Uiso 0.50 1 d PR . .
H24B H 0.5521 0.1175 0.3577 0.482 Uiso 0.50 1 d PR . .
H24C H 0.5605 0.0286 0.3793 0.482 Uiso 0.50 1 d PR . .


_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 2.234(8) 7 ?
Cd1 O9 2.270(8) . ?
Cd1 O2 2.313(7) . ?
Cd1 O3 2.362(7) 4_545 ?
Cd1 N1 2.409(8) . ?
Cd1 O4 2.429(7) 4_545 ?
Cd1 C8 2.749(10) 4_545 ?
Cd2 O10 2.267(8) . ?
Cd2 O2 2.285(7) . ?
Cd2 O3 2.295(7) . ?
Cd2 O8 2.396(8) 8_556 ?
Cd2 N3 2.422(8) . ?
Cd2 O7 2.433(8) 8_556 ?
Cd2 O1 2.645(7) . ?
N1 C7 1.319(12) . ?
N1 N2 1.338(11) . ?
N2 C5 1.405(12) . ?
N2 C4 1.479(13) . ?
N3 N4 1.352(10) . ?
N3 C13 1.360(13) . ?
N4 C11 1.382(12) . ?
N4 C15 1.487(13) . ?
N5 C19 1.328(9) . ?
N5 C20 1.473(9) . ?
N5 C21 1.473(9) . ?
N6 C22 1.334(9) . ?
N6 C22 1.334(9) 2_655 ?
N6 C23 1.471(9) 2_655 ?
N6 C23 1.471(9) . ?
N6 C24 1.477(9) 2_655 ?
N6 C24 1.477(9) . ?
O1 C9 1.250(12) . ?
O2 C9 1.277(11) . ?
O3 C8 1.275(12) . ?
O3 Cd1 2.362(7) 4 ?
O4 C8 1.265(12) . ?
O4 Cd1 2.429(7) 4 ?
O5 C10 1.271(13) . ?
O5 Cd1 2.234(8) 7 ?
O6 C10 1.221(13) . ?
O7 C14 1.218(13) . ?
O7 Cd2 2.433(8) 8_455 ?
O8 C14 1.271(13) . ?
O8 Cd2 2.396(8) 8_455 ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
O10 H10B 0.8499 . ?
O10 H10C 0.8500 . ?
O11 C19 1.245(10) . ?
O12 C22 1.241(10) . ?
O12 C24 1.35(6) 2_655 ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
C1 C3 1.307(15) . ?
C1 C1 1.41(2) 2 ?
C1 H1 0.9300 . ?
C2 C3 1.364(16) . ?
C2 C2 1.44(2) 2 ?
C2 H2 0.9300 . ?
C3 C4 1.522(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.378(14) . ?
C5 C14 1.490(14) . ?
C6 C7 1.390(13) . ?
C6 H6 0.9300 . ?
C7 C9 1.534(14) . ?
C8 C13 1.454(14) . ?
C8 Cd1 2.749(10) 4 ?
C10 C11 1.490(15) . ?
C11 C12 1.365(14) . ?
C12 C13 1.410(13) . ?
C12 H12 0.9300 . ?
C15 C16 1.534(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.367(13) . ?
C16 C17 1.407(14) . ?
C17 C18 1.389(14) 2_655 ?
C17 H17 0.9300 . ?
C18 C17 1.389(14) 2_655 ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.27(3) 2_655 ?
C22 C24 1.49(3) 2_655 ?
C22 H22 0.9600 . ?
C23 C22 1.27(3) 2_655 ?
C23 C24 1.63(4) 2_655 ?
C23 H23A 0.9601 . ?
C23 H23B 0.9599 . ?
C23 H23C 0.9599 . ?
C24 O12 1.35(6) 2_655 ?
C24 C22 1.49(3) 2_655 ?
C24 C23 1.63(4) 2_655 ?
C24 H24A 0.9600 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9599 . ?

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 O9 92.8(3) 7 . ?
O5 Cd1 O2 121.8(3) 7 . ?
O9 Cd1 O2 91.3(3) . . ?
O5 Cd1 O3 81.7(3) 7 4_545 ?
O9 Cd1 O3 96.4(3) . 4_545 ?
O2 Cd1 O3 154.9(2) . 4_545 ?
O5 Cd1 N1 101.2(3) 7 . ?
O9 Cd1 N1 161.0(3) . . ?
O2 Cd1 N1 70.5(3) . . ?
O3 Cd1 N1 98.2(3) 4_545 . ?
O5 Cd1 O4 136.6(3) 7 4_545 ?
O9 Cd1 O4 90.0(3) . 4_545 ?
O2 Cd1 O4 101.4(2) . 4_545 ?
O3 Cd1 O4 54.9(2) 4_545 4_545 ?
N1 Cd1 O4 88.5(3) . 4_545 ?
O5 Cd1 C8 109.3(3) 7 4_545 ?
O9 Cd1 C8 94.6(3) . 4_545 ?
O2 Cd1 C8 128.1(3) . 4_545 ?
O3 Cd1 C8 27.6(3) 4_545 4_545 ?
N1 Cd1 C8 92.8(3) . 4_545 ?
O4 Cd1 C8 27.4(3) 4_545 4_545 ?
O10 Cd2 O2 93.6(3) . . ?
O10 Cd2 O3 83.9(3) . . ?
O2 Cd2 O3 140.8(2) . . ?
O10 Cd2 O8 100.6(3) . 8_556 ?
O2 Cd2 O8 80.7(3) . 8_556 ?
O3 Cd2 O8 138.2(3) . 8_556 ?
O10 Cd2 N3 151.8(3) . . ?
O2 Cd2 N3 99.6(3) . . ?
O3 Cd2 N3 70.1(3) . . ?
O8 Cd2 N3 106.0(3) 8_556 . ?
O10 Cd2 O7 85.8(3) . 8_556 ?
O2 Cd2 O7 133.0(3) . 8_556 ?
O3 Cd2 O7 85.9(3) . 8_556 ?
O8 Cd2 O7 53.5(3) 8_556 8_556 ?
N3 Cd2 O7 102.6(3) . 8_556 ?
O10 Cd2 O1 84.4(3) . . ?
O2 Cd2 O1 52.7(2) . . ?
O3 Cd2 O1 88.2(2) . . ?
O8 Cd2 O1 133.4(3) 8_556 . ?
N3 Cd2 O1 84.0(2) . . ?
O7 Cd2 O1 169.0(3) 8_556 . ?
C7 N1 N2 107.6(8) . . ?
C7 N1 Cd1 109.0(7) . . ?
N2 N1 Cd1 134.1(6) . . ?
N1 N2 C5 109.7(8) . . ?
N1 N2 C4 119.5(8) . . ?
C5 N2 C4 130.0(9) . . ?
N4 N3 C13 105.8(8) . . ?
N4 N3 Cd2 140.7(7) . . ?
C13 N3 Cd2 110.6(6) . . ?
N3 N4 C11 111.7(9) . . ?
N3 N4 C15 119.2(8) . . ?
C11 N4 C15 128.7(9) . . ?
C19 N5 C20 119.0(12) . . ?
C19 N5 C21 123.6(13) . . ?
C20 N5 C21 117.3(12) . . ?
C22 N6 C22 164(4) . 2_655 ?
C22 N6 C23 53.7(14) . 2_655 ?
C22 N6 C23 124.8(13) 2_655 2_655 ?
C22 N6 C23 124.8(13) . . ?
C22 N6 C23 53.7(15) 2_655 . ?
C23 N6 C23 172(6) 2_655 . ?
C22 N6 C24 63.8(14) . 2_655 ?
C22 N6 C24 120.4(13) 2_655 2_655 ?
C23 N6 C24 114.8(12) 2_655 2_655 ?
C23 N6 C24 67.2(19) . 2_655 ?
C22 N6 C24 120.4(13) . . ?
C22 N6 C24 63.8(14) 2_655 . ?
C23 N6 C24 67.2(19) 2_655 . ?
C23 N6 C24 114.8(12) . . ?
C24 N6 C24 154(4) 2_655 . ?
C9 O1 Cd2 84.3(6) . . ?
C9 O2 Cd2 100.4(6) . . ?
C9 O2 Cd1 115.7(6) . . ?
Cd2 O2 Cd1 141.2(3) . . ?
C8 O3 Cd2 119.6(6) . . ?
C8 O3 Cd1 93.4(6) . 4 ?
Cd2 O3 Cd1 146.9(3) . 4 ?
C8 O4 Cd1 90.5(6) . 4 ?
C10 O5 Cd1 107.6(8) . 7 ?
C14 O7 Cd2 92.1(7) . 8_455 ?
C14 O8 Cd2 92.5(7) . 8_455 ?
Cd1 O9 H9A 110.3 . . ?
Cd1 O9 H9B 110.2 . . ?
H9A O9 H9B 108.7 . . ?
Cd2 O10 H10B 111.7 . . ?
Cd2 O10 H10C 110.8 . . ?
H10B O10 H10C 109.4 . . ?
C22 O12 C24 70.3(18) . 2_655 ?
H13A O13 H13B 108.1 . . ?
C3 C1 C1 122.6(7) . 2 ?
C3 C1 H1 118.7 . . ?
C1 C1 H1 118.7 2 . ?
C3 C2 C2 120.4(7) . 2 ?
C3 C2 H2 119.8 . . ?
C2 C2 H2 119.8 2 . ?
C1 C3 C2 117.0(11) . . ?
C1 C3 C4 120.5(10) . . ?
C2 C3 C4 122.5(10) . . ?
N2 C4 C3 114.7(9) . . ?
N2 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 N2 105.8(9) . . ?
C6 C5 C14 131.8(11) . . ?
N2 C5 C14 121.6(10) . . ?
C5 C6 C7 106.1(10) . . ?
C5 C6 H6 126.9 . . ?
C7 C6 H6 126.9 . . ?
N1 C7 C6 110.8(9) . . ?
N1 C7 C9 118.4(9) . . ?
C6 C7 C9 130.7(10) . . ?
O4 C8 O3 121.0(9) . . ?
O4 C8 C13 121.3(10) . . ?
O3 C8 C13 117.6(11) . . ?
O4 C8 Cd1 62.1(5) . 4 ?
O3 C8 Cd1 59.1(5) . 4 ?
C13 C8 Cd1 175.3(8) . 4 ?
O1 C9 O2 122.3(10) . . ?
O1 C9 C7 121.7(10) . . ?
O2 C9 C7 116.1(10) . . ?
O6 C10 O5 123.6(11) . . ?
O6 C10 C11 122.4(10) . . ?
O5 C10 C11 114.0(11) . . ?
C12 C11 N4 105.9(9) . . ?
C12 C11 C10 129.1(10) . . ?
N4 C11 C10 125.0(10) . . ?
C11 C12 C13 107.2(10) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 H12 126.4 . . ?
N3 C13 C12 109.2(9) . . ?
N3 C13 C8 119.1(9) . . ?
C12 C13 C8 131.6(11) . . ?
O7 C14 O8 121.8(11) . . ?
O7 C14 C5 123.3(11) . . ?
O8 C14 C5 114.7(11) . . ?
N4 C15 C16 110.8(9) . . ?
N4 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C18 C16 C17 117.3(10) . . ?
C18 C16 C15 122.5(10) . . ?
C17 C16 C15 120.1(9) . . ?
C18 C17 C16 119.3(10) 2_655 . ?
C18 C17 H17 120.4 2_655 . ?
C16 C17 H17 120.4 . . ?
C16 C18 C17 123.4(11) . 2_655 ?
C16 C18 H18 118.3 . . ?
C17 C18 H18 118.3 2_655 . ?
O11 C19 N5 115.4(15) . . ?
O11 C19 H19 122.3 . . ?
N5 C19 H19 122.3 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C22 C23 171(7) . 2_655 ?
O12 C22 N6 113.3(17) . . ?
C23 C22 N6 68.6(10) 2_655 . ?
O12 C22 C24 58(3) . 2_655 ?
C23 C22 C24 128(2) 2_655 2_655 ?
N6 C22 C24 62.8(10) . 2_655 ?
O12 C22 H22 133.2 . . ?
C23 C22 H22 45.0 2_655 . ?
N6 C22 H22 113.3 . . ?
C24 C22 H22 156.9 2_655 . ?
C22 C23 N6 57.6(8) 2_655 . ?
C22 C23 C24 113.6(17) 2_655 2_655 ?
N6 C23 C24 56.6(11) . 2_655 ?
C22 C23 H23A 150.5 2_655 . ?
N6 C23 H23A 98.2 . . ?
C24 C23 H23A 49.0 2_655 . ?
C22 C23 H23B 73.9 2_655 . ?
N6 C23 H23B 118.3 . . ?
C24 C23 H23B 149.4 2_655 . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 96.1 2_655 . ?
N6 C23 H23C 111.1 . . ?
C24 C23 H23C 99.4 2_655 . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 N6 99(3) 2_655 . ?
O12 C24 C22 51.6(16) 2_655 2_655 ?
N6 C24 C22 53.4(7) . 2_655 ?
O12 C24 C23 127(6) 2_655 2_655 ?
N6 C24 C23 56.2(10) . 2_655 ?
C22 C24 C23 106(2) 2_655 2_655 ?
O12 C24 H24A 119.9 2_655 . ?
N6 C24 H24A 119.8 . . ?
C22 C24 H24A 160.2 2_655 . ?
C23 C24 H24A 63.7 2_655 . ?
O12 C24 H24B 99.8 2_655 . ?
N6 C24 H24B 106.1 . . ?
C22 C24 H24B 90.2 2_655 . ?
C23 C24 H24B 130.6 2_655 . ?
H24A C24 H24B 109.5 . . ?
O12 C24 H24C 11.7 2_655 . ?
N6 C24 H24C 102.0 . . ?
C22 C24 H24C 59.7 2_655 . ?
C23 C24 H24C 119.0 2_655 . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
O5 Cd1 N1 C7 -93.6(6) 7 . . . ?
O9 Cd1 N1 C7 43.3(12) . . . . ?
O2 Cd1 N1 C7 26.5(6) . . . . ?
O3 Cd1 N1 C7 -176.7(6) 4_545 . . . ?
O4 Cd1 N1 C7 129.1(6) 4_545 . . . ?
C8 Cd1 N1 C7 156.2(6) 4_545 . . . ?
O5 Cd1 N1 N2 47.8(9) 7 . . . ?
O9 Cd1 N1 N2 -175.4(8) . . . . ?
O2 Cd1 N1 N2 167.8(9) . . . . ?
O3 Cd1 N1 N2 -35.3(9) 4_545 . . . ?
O4 Cd1 N1 N2 -89.6(9) 4_545 . . . ?
C8 Cd1 N1 N2 -62.5(9) 4_545 . . . ?
C7 N1 N2 C5 1.1(10) . . . . ?
Cd1 N1 N2 C5 -140.5(7) . . . . ?
C7 N1 N2 C4 -169.1(8) . . . . ?
Cd1 N1 N2 C4 49.2(12) . . . . ?
O10 Cd2 N3 N4 -147.1(9) . . . . ?
O2 Cd2 N3 N4 -30.3(10) . . . . ?
O3 Cd2 N3 N4 -171.1(10) . . . . ?
O8 Cd2 N3 N4 52.7(10) 8_556 . . . ?
O7 Cd2 N3 N4 108.0(10) 8_556 . . . ?
O1 Cd2 N3 N4 -80.9(10) . . . . ?
O10 Cd2 N3 C13 9.6(11) . . . . ?
O2 Cd2 N3 C13 126.3(7) . . . . ?
O3 Cd2 N3 C13 -14.5(7) . . . . ?
O8 Cd2 N3 C13 -150.7(7) 8_556 . . . ?
O7 Cd2 N3 C13 -95.4(7) 8_556 . . . ?
O1 Cd2 N3 C13 75.7(7) . . . . ?
C13 N3 N4 C11 -1.3(11) . . . . ?
Cd2 N3 N4 C11 156.0(8) . . . . ?
C13 N3 N4 C15 172.1(9) . . . . ?
Cd2 N3 N4 C15 -30.5(14) . . . . ?
O10 Cd2 O1 C9 -95.4(6) . . . . ?
O2 Cd2 O1 C9 3.4(5) . . . . ?
O3 Cd2 O1 C9 -179.5(6) . . . . ?
O8 Cd2 O1 C9 3.9(7) 8_556 . . . ?
N3 Cd2 O1 C9 110.3(6) . . . . ?
O7 Cd2 O1 C9 -121.8(14) 8_556 . . . ?
O10 Cd2 O2 C9 76.8(6) . . . . ?
O3 Cd2 O2 C9 -7.9(7) . . . . ?
O8 Cd2 O2 C9 177.0(6) 8_556 . . . ?
N3 Cd2 O2 C9 -78.2(6) . . . . ?
O7 Cd2 O2 C9 164.4(6) 8_556 . . . ?
O1 Cd2 O2 C9 -3.3(5) . . . . ?
O10 Cd2 O2 Cd1 -124.9(5) . . . . ?
O3 Cd2 O2 Cd1 150.3(4) . . . . ?
O8 Cd2 O2 Cd1 -24.7(5) 8_556 . . . ?
N3 Cd2 O2 Cd1 80.0(5) . . . . ?
O7 Cd2 O2 Cd1 -37.4(7) 8_556 . . . ?
O1 Cd2 O2 Cd1 154.9(6) . . . . ?
O5 Cd1 O2 C9 65.5(7) 7 . . . ?
O9 Cd1 O2 C9 159.6(7) . . . . ?
O3 Cd1 O2 C9 -92.2(8) 4_545 . . . ?
N1 Cd1 O2 C9 -25.8(6) . . . . ?
O4 Cd1 O2 C9 -110.1(7) 4_545 . . . ?
C8 Cd1 O2 C9 -103.5(7) 4_545 . . . ?
O5 Cd1 O2 Cd2 -90.7(5) 7 . . . ?
O9 Cd1 O2 Cd2 3.5(5) . . . . ?
O3 Cd1 O2 Cd2 111.7(6) 4_545 . . . ?
N1 Cd1 O2 Cd2 178.1(6) . . . . ?
O4 Cd1 O2 Cd2 93.8(5) 4_545 . . . ?
C8 Cd1 O2 Cd2 100.4(5) 4_545 . . . ?
O10 Cd2 O3 C8 -157.2(8) . . . . ?
O2 Cd2 O3 C8 -69.1(9) . . . . ?
O8 Cd2 O3 C8 103.6(8) 8_556 . . . ?
N3 Cd2 O3 C8 11.6(7) . . . . ?
O7 Cd2 O3 C8 116.6(8) 8_556 . . . ?
O1 Cd2 O3 C8 -72.7(8) . . . . ?
O10 Cd2 O3 Cd1 17.4(6) . . . 4 ?
O2 Cd2 O3 Cd1 105.6(6) . . . 4 ?
O8 Cd2 O3 Cd1 -81.7(7) 8_556 . . 4 ?
N3 Cd2 O3 Cd1 -173.7(7) . . . 4 ?
O7 Cd2 O3 Cd1 -68.7(6) 8_556 . . 4 ?
O1 Cd2 O3 Cd1 102.0(6) . . . 4 ?
C1 C1 C3 C2 3(2) 2 . . . ?
C1 C1 C3 C4 -178.6(14) 2 . . . ?
C2 C2 C3 C1 -1(2) 2 . . . ?
C2 C2 C3 C4 -179.2(13) 2 . . . ?
N1 N2 C4 C3 79.7(11) . . . . ?
C5 N2 C4 C3 -88.3(12) . . . . ?
C1 C3 C4 N2 -176.8(11) . . . . ?
C2 C3 C4 N2 1.6(16) . . . . ?
N1 N2 C5 C6 -0.8(11) . . . . ?
C4 N2 C5 C6 168.1(9) . . . . ?
N1 N2 C5 C14 169.9(8) . . . . ?
C4 N2 C5 C14 -21.2(15) . . . . ?
N2 C5 C6 C7 0.2(11) . . . . ?
C14 C5 C6 C7 -169.1(11) . . . . ?
N2 N1 C7 C6 -1.0(11) . . . . ?
Cd1 N1 C7 C6 150.9(7) . . . . ?
N2 N1 C7 C9 -178.4(8) . . . . ?
Cd1 N1 C7 C9 -26.5(10) . . . . ?
C5 C6 C7 N1 0.5(12) . . . . ?
C5 C6 C7 C9 177.5(10) . . . . ?
Cd1 O4 C8 O3 3.9(11) 4 . . . ?
Cd1 O4 C8 C13 -176.2(10) 4 . . . ?
Cd2 O3 C8 O4 173.0(8) . . . . ?
Cd1 O3 C8 O4 -4.1(11) 4 . . . ?
Cd2 O3 C8 C13 -6.8(13) . . . . ?
Cd1 O3 C8 C13 176.1(9) 4 . . . ?
Cd2 O3 C8 Cd1 177.1(6) . . . 4 ?
Cd2 O1 C9 O2 -5.7(9) . . . . ?
Cd2 O1 C9 C7 174.6(8) . . . . ?
Cd2 O2 C9 O1 6.7(11) . . . . ?
Cd1 O2 C9 O1 -158.4(7) . . . . ?
Cd2 O2 C9 C7 -173.6(7) . . . . ?
Cd1 O2 C9 C7 21.3(10) . . . . ?
N1 C7 C9 O1 -175.1(9) . . . . ?
C6 C7 C9 O1 8.1(17) . . . . ?
N1 C7 C9 O2 5.2(13) . . . . ?
C6 C7 C9 O2 -171.6(10) . . . . ?
Cd1 O5 C10 O6 1.9(15) 7 . . . ?
Cd1 O5 C10 C11 -175.9(7) 7 . . . ?
N3 N4 C11 C12 2.7(12) . . . . ?
C15 N4 C11 C12 -169.9(10) . . . . ?
N3 N4 C11 C10 -178.2(10) . . . . ?
C15 N4 C11 C10 9.1(17) . . . . ?
O6 C10 C11 C12 -179.8(11) . . . . ?
O5 C10 C11 C12 -1.9(18) . . . . ?
O6 C10 C11 N4 1.4(18) . . . . ?
O5 C10 C11 N4 179.3(10) . . . . ?
N4 C11 C12 C13 -3.0(12) . . . . ?
C10 C11 C12 C13 178.0(11) . . . . ?
N4 N3 C13 C12 -0.6(11) . . . . ?
Cd2 N3 C13 C12 -165.5(7) . . . . ?
N4 N3 C13 C8 -177.7(9) . . . . ?
Cd2 N3 C13 C8 17.4(12) . . . . ?
C11 C12 C13 N3 2.3(13) . . . . ?
C11 C12 C13 C8 178.9(11) . . . . ?
O4 C8 C13 N3 171.8(10) . . . . ?
O3 C8 C13 N3 -8.4(15) . . . . ?
Cd1 C8 C13 N3 36(11) 4 . . . ?
O4 C8 C13 C12 -4.5(19) . . . . ?
O3 C8 C13 C12 175.3(11) . . . . ?
Cd1 C8 C13 C12 -140(10) 4 . . . ?
Cd2 O7 C14 O8 1.1(11) 8_455 . . . ?
Cd2 O7 C14 C5 -174.8(9) 8_455 . . . ?
Cd2 O8 C14 O7 -1.1(11) 8_455 . . . ?
Cd2 O8 C14 C5 175.1(8) 8_455 . . . ?
C6 C5 C14 O7 154.9(12) . . . . ?
N2 C5 C14 O7 -13.1(16) . . . . ?
C6 C5 C14 O8 -21.3(17) . . . . ?
N2 C5 C14 O8 170.8(9) . . . . ?
N3 N4 C15 C16 -83.6(11) . . . . ?
C11 N4 C15 C16 88.6(12) . . . . ?
N4 C15 C16 C18 95.1(12) . . . . ?
N4 C15 C16 C17 -88.7(12) . . . . ?
C18 C16 C17 C18 -3.3(14) . . . 2_655 ?
C15 C16 C17 C18 -179.7(11) . . . 2_655 ?
C17 C16 C18 C17 2.6(17) . . . 2_655 ?
C15 C16 C18 C17 178.9(11) . . . 2_655 ?
C20 N5 C19 O11 -0.1(6) . . . . ?
C21 N5 C19 O11 -179.5(6) . . . . ?
C24 O12 C22 C23 131(13) 2_655 . . 2_655 ?
C24 O12 C22 N6 31(4) 2_655 . . . ?
C22 N6 C22 O12 79(3) 2_655 . . . ?
C23 N6 C22 O12 170(7) 2_655 . . . ?
C23 N6 C22 O12 0.0(6) . . . . ?
C24 N6 C22 O12 -30(4) 2_655 . . . ?
C24 N6 C22 O12 179.7(6) . . . . ?
C22 N6 C22 C23 -91(5) 2_655 . . 2_655 ?
C23 N6 C22 C23 -170(7) . . . 2_655 ?
C24 N6 C22 C23 160(4) 2_655 . . 2_655 ?
C24 N6 C22 C23 10(7) . . . 2_655 ?
C22 N6 C22 C24 109(2) 2_655 . . 2_655 ?
C23 N6 C22 C24 -160(4) 2_655 . . 2_655 ?
C23 N6 C22 C24 30(4) . . . 2_655 ?
C24 N6 C22 C24 -151(4) . . . 2_655 ?
C22 N6 C23 C22 160(4) . . . 2_655 ?
C23 N6 C23 C22 83(4) 2_655 . . 2_655 ?
C24 N6 C23 C22 -171(7) 2_655 . . 2_655 ?
C24 N6 C23 C22 -20(4) . . . 2_655 ?
C22 N6 C23 C24 -29(4) . . . 2_655 ?
C22 N6 C23 C24 171(7) 2_655 . . 2_655 ?
C23 N6 C23 C24 -106(3) 2_655 . . 2_655 ?
C24 N6 C23 C24 151(4) . . . 2_655 ?
C22 N6 C24 O12 -137(4) . . . 2_655 ?
C22 N6 C24 O12 25(3) 2_655 . . 2_655 ?
C23 N6 C24 O12 -129(6) 2_655 . . 2_655 ?
C23 N6 C24 O12 43(4) . . . 2_655 ?
C24 N6 C24 O12 131(4) 2_655 . . 2_655 ?
C22 N6 C24 C22 -162(4) . . . 2_655 ?
C23 N6 C24 C22 -154(4) 2_655 . . 2_655 ?
C23 N6 C24 C22 18(4) . . . 2_655 ?
C24 N6 C24 C22 106(2) 2_655 . . 2_655 ?
C22 N6 C24 C23 -8(6) . . . 2_655 ?
C22 N6 C24 C23 154(4) 2_655 . . 2_655 ?
C23 N6 C24 C23 171(6) . . . 2_655 ?
C24 N6 C24 C23 -100(4) 2_655 . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.169
