# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2-L
_database_code_depnum_ccdc_archive 'CCDC 1402583'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2[C32 H21 Cd N8 O4],H2O'
_chemical_formula_sum            'C64 H46 Cd2 N16 O9'
_chemical_formula_weight         1407.97

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43'
_symmetry_space_group_name_Hall  'P 4cw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   8.704(5)
_cell_length_b                   8.704(5)
_cell_length_c                   37.500(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2841(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16300
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.07
_reflns_number_total             4434
_reflns_number_gt                4319
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
During the refinement, the ligand 
2,6-Naphthalenedicarboxylic acid (NDA) 
is disordered over two sites and the 
occupancies of the two disordered parts 
have been fixed at 0.5:0.5. Command 
"SIMU" was used to restraint the thermal 
parameters of atoms in the two disordered 
parts. The occupancy of the free H2O solvent 
molecule in 1 was fixed to be 0.5 to give 
acceptable thermal parameters. In the whole 
structure, The H atoms on the free water 
molecule cannot be found from the residual 
peaks and directly added to the final formula. A 
limit on data / parameter ratio's that properly 
takes into account the number of restraints / 
constraints and the redundancy of the measurements 
would be more appropriate. Unfortunately the cifcheck 
routine does not do this. As a result, a B-Level alert 
appeared. However, the proper data / parameter ratio 
(including restraints) is >9.0.
;

_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)+(0.0262P)²+1.1320P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.029(17)
_refine_ls_number_reflns         4434
_refine_ls_number_parameters     505
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.115
_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
C1 C 0.3442(4) -0.0868(4) 0.58192(9) 0.0321(7) Uani 1 1 d . . .
H1 H 0.3255 -0.0110 0.5650 0.038 Uiso 1 1 calc R . .
C2 C 0.3442(5) -0.2158(4) 0.63030(10) 0.0444(9) Uani 1 1 d . . .
H2 H 0.3259 -0.2449 0.6538 0.053 Uiso 1 1 calc R . .
C3 C 0.4250(6) -0.2974(5) 0.60639(11) 0.0484(10) Uani 1 1 d . . .
H3 H 0.4706 -0.3926 0.6101 0.058 Uiso 1 1 calc R . .
C4 C 0.4953(4) -0.2582(3) 0.54210(9) 0.0292(7) Uani 1 1 d . . .
C5 C 0.6175(4) -0.3612(4) 0.54178(10) 0.0356(8) Uani 1 1 d . . .
H5 H 0.6588 -0.3978 0.5630 0.043 Uiso 1 1 calc R . .
C6 C 0.6766(4) -0.4084(4) 0.50922(10) 0.0337(7) Uani 1 1 d . . .
H6 H 0.7563 -0.4795 0.5088 0.040 Uiso 1 1 calc R . .
C7 C 0.6191(4) -0.3518(3) 0.47740(9) 0.0277(7) Uani 1 1 d . . .
C8 C 0.4991(4) -0.2453(4) 0.47810(10) 0.0365(8) Uani 1 1 d . . .
H8 H 0.4606 -0.2050 0.4569 0.044 Uiso 1 1 calc R . .
C9 C 0.4379(4) -0.2002(4) 0.51051(10) 0.0371(8) Uani 1 1 d . . .
H9 H 0.3573 -0.1301 0.5110 0.045 Uiso 1 1 calc R . .
C10 C 0.5836(4) 0.3204(4) 0.69399(10) 0.0281(7) Uani 1 1 d . . .
C11 C 0.5454(3) 0.2509(3) 0.63849(10) 0.0304(7) Uani 1 1 d . . .
C12 C 0.5646(3) 0.2303(4) 0.59984(9) 0.0294(7) Uani 1 1 d . . .
C13 C 0.6859(4) 0.1443(4) 0.58582(10) 0.0378(8) Uani 1 1 d . . .
H13 H 0.7608 0.1040 0.6008 0.045 Uiso 1 1 calc R . .
C14 C 0.6936(4) 0.1195(4) 0.54931(10) 0.0370(8) Uani 1 1 d . . .
H14 H 0.7726 0.0603 0.5398 0.044 Uiso 1 1 calc R . .
C15 C 0.5828(3) 0.1834(4) 0.52686(8) 0.0275(6) Uani 1 1 d . . .
C16 C 0.4656(3) 0.2716(4) 0.54101(9) 0.0312(7) Uani 1 1 d . . .
H16 H 0.3933 0.3163 0.5260 0.037 Uiso 1 1 calc R . .
C17 C 0.4558(3) 0.2932(4) 0.57714(9) 0.0306(7) Uani 1 1 d . . .
H17 H 0.3753 0.3506 0.5865 0.037 Uiso 1 1 calc R . .
C18 C 0.7216(4) 0.1306(4) 0.47051(9) 0.0307(7) Uani 1 1 d . . .
H18 H 0.8193 0.1249 0.4805 0.037 Uiso 1 1 calc R . .
C19 C 0.5374(4) 0.1326(4) 0.43311(9) 0.0335(7) Uani 1 1 d . . .
H19 H 0.4839 0.1267 0.4117 0.040 Uiso 1 1 calc R . .
C20 C 0.4736(4) 0.1604(4) 0.46506(10) 0.0363(8) Uani 1 1 d . . .
H20 H 0.3702 0.1782 0.4697 0.044 Uiso 1 1 calc R . .
C21 C 0.0802(4) 0.2755(5) 0.57495(10) 0.0390(8) Uani 1 1 d . . .
C22 C -0.0375(4) -0.0302(4) 0.68312(13) 0.0451(10) Uani 1 1 d . A .
C23 C 0.0668(13) 0.4298(14) 0.5526(3) 0.0297(19) Uani 0.50 1 d PU A 1
C24 C 0.0477(9) 0.5756(9) 0.5687(2) 0.0376(16) Uani 0.50 1 d PU A 1
H24 H 0.0366 0.5830 0.5933 0.045 Uiso 0.50 1 calc PR A 1
C25 C 0.0456(8) 0.7052(9) 0.5484(2) 0.0381(14) Uani 0.50 1 d PU A 1
H25 H 0.0359 0.8007 0.5592 0.046 Uiso 0.50 1 calc PR A 1
C26 C 0.0578(9) 0.6955(10) 0.5109(2) 0.0306(14) Uani 0.50 1 d PU A 1
C27 C 0.0754(13) 0.5528(11) 0.4952(3) 0.0298(17) Uani 0.50 1 d PU A 1
C28 C 0.0794(8) 0.4175(9) 0.5164(2) 0.0304(13) Uani 0.50 1 d PU A 1
H28 H 0.0906 0.3217 0.5058 0.037 Uiso 0.50 1 calc PR A 1
C29 C 0.0503(8) 0.8309(10) 0.4884(3) 0.0336(14) Uani 0.50 1 d PU A 1
H29 H 0.0384 0.9275 0.4986 0.040 Uiso 0.50 1 calc PR A 1
C30 C 0.0607(11) 0.8172(11) 0.4522(3) 0.0339(17) Uani 0.50 1 d PU A 1
C31 C 0.0807(8) 0.6712(8) 0.4370(2) 0.0378(14) Uani 0.50 1 d PU A 1
H31 H 0.0870 0.6626 0.4123 0.045 Uiso 0.50 1 calc PR A 1
C32 C 0.0911(8) 0.5419(8) 0.4572(2) 0.0407(14) Uani 0.50 1 d PU A 1
H32 H 0.1083 0.4472 0.4465 0.049 Uiso 0.50 1 calc PR A 1
C33 C 0.0699(12) 0.3788(11) 0.5436(3) 0.0282(19) Uani 0.50 1 d PU A 2
C34 C 0.0652(8) 0.5332(11) 0.5515(2) 0.0317(14) Uani 0.50 1 d PU A 2
H34 H 0.0654 0.5648 0.5752 0.038 Uiso 0.50 1 calc PR A 2
C35 C 0.0601(10) 0.6456(10) 0.5236(2) 0.0309(15) Uani 0.50 1 d PU A 2
C36 C 0.0667(13) 0.5915(11) 0.4866(3) 0.0299(17) Uani 0.50 1 d PU A 2
C37 C 0.0730(7) 0.4321(7) 0.48094(17) 0.0299(12) Uani 0.50 1 d PU A 2
H37 H 0.0766 0.3956 0.4576 0.036 Uiso 0.50 1 calc PR A 2
C38 C 0.0739(8) 0.3292(9) 0.50815(19) 0.0324(14) Uani 0.50 1 d PU A 2
H38 H 0.0773 0.2246 0.5032 0.039 Uiso 0.50 1 calc PR A 2
C39 C 0.0478(8) 0.8031(8) 0.53007(19) 0.0346(13) Uani 0.50 1 d PU A 2
H39 H 0.0416 0.8382 0.5535 0.042 Uiso 0.50 1 calc PR A 2
C40 C 0.0446(8) 0.9057(9) 0.5030(2) 0.0331(14) Uani 0.50 1 d PU A 2
H40 H 0.0402 1.0103 0.5080 0.040 Uiso 0.50 1 calc PR A 2
C41 C 0.0480(10) 0.8543(11) 0.4667(3) 0.0316(17) Uani 0.50 1 d PU A 2
C42 C 0.0563(8) 0.7026(9) 0.4595(2) 0.0338(13) Uani 0.50 1 d PU A 2
H42 H 0.0550 0.6706 0.4359 0.041 Uiso 0.50 1 calc PR A 2
N1 N 0.2927(3) -0.0818(3) 0.61461(8) 0.0311(6) Uani 1 1 d . A .
N2 N 0.4273(3) -0.2142(3) 0.57553(7) 0.0308(6) Uani 1 1 d . . .
N3 N 0.6944(3) 0.1139(3) 0.43672(7) 0.0308(6) Uani 1 1 d . . .
N4 N 0.5918(3) 0.1574(3) 0.48986(7) 0.0311(6) Uani 1 1 d . . .
N5 N 0.4209(3) 0.2178(3) 0.65723(7) 0.0330(6) Uani 1 1 d . A .
N6 N 0.4466(3) 0.2602(3) 0.69227(8) 0.0335(6) Uani 1 1 d . . .
N7 N 0.6510(3) 0.3157(3) 0.66101(8) 0.0294(6) Uani 1 1 d . . .
N8 N 0.7969(3) 0.3737(4) 0.65203(9) 0.0474(9) Uani 1 1 d D . .
H8A H 0.7726 0.4463 0.6401 0.057 Uiso 1 1 d RD . .
H8B H 0.8464 0.3003 0.6460 0.057 Uiso 1 1 d RD . .
O1 O 0.0873(3) 0.3118(3) 0.60720(7) 0.0474(7) Uani 1 1 d . A .
O2 O 0.0896(4) 0.1427(4) 0.56379(9) 0.0630(8) Uani 1 1 d . A .
O3 O -0.0740(3) 0.0168(3) 0.65259(8) 0.0531(7) Uani 1 1 d . A .
O4 O 0.0986(3) -0.0487(3) 0.69262(7) 0.0455(6) Uani 1 1 d . A .
Cd1 Cd 0.17118(2) 0.12015(2) 0.641206(6) 0.02473(6) Uani 1 1 d . . .
O1W O -0.1729(13) 0.7191(11) 0.6214(3) 0.126(4) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.306(4) . ?
C1 N2 1.345(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(5) . ?
C2 N1 1.381(5) . ?
C2 H2 0.9300 . ?
C3 N2 1.365(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.381(5) . ?
C4 C5 1.392(5) . ?
C4 N2 1.438(4) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(4) . ?
C7 C10 1.471(5) 3_644 ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N6 1.304(4) . ?
C10 N7 1.370(5) . ?
C10 C7 1.471(5) 4_665 ?
C11 N5 1.323(4) . ?
C11 N7 1.370(4) . ?
C11 C12 1.470(5) . ?
C12 C17 1.386(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(4) . ?
C15 N4 1.408(4) . ?
C16 C17 1.371(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.297(4) . ?
C18 N4 1.363(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.342(5) . ?
C19 N3 1.382(4) . ?
C19 H19 0.9300 . ?
C20 N4 1.387(4) . ?
C20 H20 0.9300 . ?
C21 O2 1.233(5) . ?
C21 O1 1.252(5) . ?
C21 C33 1.483(11) . ?
C21 C23 1.587(12) . ?
C22 O4 1.248(5) . ?
C22 O3 1.257(5) . ?
C22 C30 1.477(10) 4_455 ?
C22 C41 1.580(11) 4_455 ?
C22 Cd1 2.736(4) . ?
C23 C28 1.366(12) . ?
C23 C24 1.415(13) . ?
C24 C25 1.361(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(14) . ?
C26 C29 1.452(12) . ?
C27 C28 1.422(11) . ?
C27 C32 1.433(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(12) . ?
C30 C22 1.477(10) 3_564 ?
C31 C32 1.360(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.377(12) . ?
C33 C38 1.398(12) . ?
C34 C35 1.433(12) . ?
C34 H34 0.9300 . ?
C35 C39 1.396(11) . ?
C35 C36 1.468(13) . ?
C36 C37 1.404(12) . ?
C36 C42 1.405(11) . ?
C37 C38 1.358(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.353(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.433(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.350(12) . ?
C41 C22 1.580(11) 3_564 ?
C42 H42 0.9300 . ?
N1 Cd1 2.281(3) . ?
N3 Cd1 2.402(3) 3_654 ?
N5 N6 1.383(4) . ?
N5 Cd1 2.410(3) . ?
N7 N8 1.407(4) . ?
N8 H8A 0.8018 . ?
N8 H8B 0.8025 . ?
O1 Cd1 2.223(3) . ?
O3 Cd1 2.355(3) . ?
O4 Cd1 2.505(3) . ?
Cd1 N3 2.402(3) 4_565 ?

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
N1 C1 N2 112.3(3) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
C3 C2 N1 109.4(3) . . ?
C3 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C9 C4 C5 120.3(3) . . ?
C9 C4 N2 120.1(3) . . ?
C5 C4 N2 119.6(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 C10 117.9(3) . 3_644 ?
C8 C7 C10 122.5(3) . 3_644 ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C4 C9 C8 120.7(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N6 C10 N7 109.6(3) . . ?
N6 C10 C7 122.4(3) . 4_665 ?
N7 C10 C7 128.0(3) . 4_665 ?
N5 C11 N7 108.2(3) . . ?
N5 C11 C12 126.2(3) . . ?
N7 C11 C12 125.6(3) . . ?
C17 C12 C13 119.8(3) . . ?
C17 C12 C11 118.7(3) . . ?
C13 C12 C11 121.5(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 N4 120.6(3) . . ?
C14 C15 N4 119.4(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
N3 C18 N4 112.8(3) . . ?
N3 C18 H18 123.6 . . ?
N4 C18 H18 123.6 . . ?
C20 C19 N3 110.0(3) . . ?
C20 C19 H19 125.0 . . ?
N3 C19 H19 125.0 . . ?
C19 C20 N4 106.7(3) . . ?
C19 C20 H20 126.6 . . ?
N4 C20 H20 126.6 . . ?
O2 C21 O1 124.2(4) . . ?
O2 C21 C33 107.6(5) . . ?
O1 C21 C33 128.1(5) . . ?
O2 C21 C23 128.3(5) . . ?
O1 C21 C23 107.5(5) . . ?
C33 C21 C23 20.6(4) . . ?
O4 C22 O3 122.8(3) . . ?
O4 C22 C30 130.7(6) . 4_455 ?
O3 C22 C30 106.4(5) . 4_455 ?
O4 C22 C41 109.0(5) . 4_455 ?
O3 C22 C41 127.4(5) . 4_455 ?
C30 C22 C41 24.0(4) 4_455 4_455 ?
O4 C22 Cd1 66.12(19) . . ?
O3 C22 Cd1 59.25(19) . . ?
C30 C22 Cd1 158.9(4) 4_455 . ?
C41 C22 Cd1 154.2(4) 4_455 . ?
C28 C23 C24 120.2(10) . . ?
C28 C23 C21 116.9(8) . . ?
C24 C23 C21 122.9(7) . . ?
C25 C24 C23 120.4(9) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.4(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.1(8) . . ?
C27 C26 C29 119.0(8) . . ?
C25 C26 C29 121.9(8) . . ?
C26 C27 C28 120.4(9) . . ?
C26 C27 C32 119.6(8) . . ?
C28 C27 C32 120.0(9) . . ?
C23 C28 C27 119.3(9) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C26 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C26 C29 H29 119.8 . . ?
C29 C30 C31 119.4(8) . . ?
C29 C30 C22 113.2(8) . 3_564 ?
C31 C30 C22 127.0(8) . 3_564 ?
C32 C31 C30 122.1(8) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C27 119.5(8) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C34 C33 C38 120.5(9) . . ?
C34 C33 C21 115.0(8) . . ?
C38 C33 C21 124.4(8) . . ?
C33 C34 C35 120.6(8) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C39 C35 C34 123.1(8) . . ?
C39 C35 C36 118.8(8) . . ?
C34 C35 C36 118.1(8) . . ?
C37 C36 C42 125.0(9) . . ?
C37 C36 C35 117.4(7) . . ?
C42 C36 C35 117.4(9) . . ?
C38 C37 C36 122.6(7) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C37 C38 C33 120.7(8) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C35 121.3(7) . . ?
C40 C39 H39 119.3 . . ?
C35 C39 H39 119.3 . . ?
C39 C40 C41 120.4(8) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.8(9) . . ?
C42 C41 C22 115.4(8) . 3_564 ?
C40 C41 C22 124.7(7) . 3_564 ?
C41 C42 C36 122.2(9) . . ?
C41 C42 H42 118.9 . . ?
C36 C42 H42 118.9 . . ?
C1 N1 C2 105.1(3) . . ?
C1 N1 Cd1 126.5(2) . . ?
C2 N1 Cd1 127.9(2) . . ?
C1 N2 C3 106.1(3) . . ?
C1 N2 C4 126.6(3) . . ?
C3 N2 C4 127.1(3) . . ?
C18 N3 C19 105.3(3) . . ?
C18 N3 Cd1 123.2(2) . 3_654 ?
C19 N3 Cd1 124.8(2) . 3_654 ?
C18 N4 C20 105.2(3) . . ?
C18 N4 C15 126.8(3) . . ?
C20 N4 C15 128.0(3) . . ?
C11 N5 N6 108.3(3) . . ?
C11 N5 Cd1 133.1(2) . . ?
N6 N5 Cd1 118.49(19) . . ?
C10 N6 N5 107.6(3) . . ?
C10 N7 C11 106.3(3) . . ?
C10 N7 N8 126.3(3) . . ?
C11 N7 N8 127.3(3) . . ?
N7 N8 H8A 100.2 . . ?
N7 N8 H8B 105.4 . . ?
H8A N8 H8B 127.7 . . ?
C21 O1 Cd1 112.4(2) . . ?
C22 O3 Cd1 93.4(2) . . ?
C22 O4 Cd1 86.8(2) . . ?
O1 Cd1 N1 118.68(11) . . ?
O1 Cd1 O3 95.32(10) . . ?
N1 Cd1 O3 101.83(10) . . ?
O1 Cd1 N3 80.50(10) . 4_565 ?
N1 Cd1 N3 157.67(10) . 4_565 ?
O3 Cd1 N3 86.55(10) . 4_565 ?
O1 Cd1 N5 100.06(11) . . ?
N1 Cd1 N5 87.86(10) . . ?
O3 Cd1 N5 155.08(11) . . ?
N3 Cd1 N5 76.89(9) 4_565 . ?
O1 Cd1 O4 143.02(10) . . ?
N1 Cd1 O4 90.06(9) . . ?
O3 Cd1 O4 53.70(10) . . ?
N3 Cd1 O4 78.18(9) 4_565 . ?
N5 Cd1 O4 104.03(10) . . ?
O1 Cd1 C22 118.07(12) . . ?
N1 Cd1 C22 100.97(10) . . ?
O3 Cd1 C22 27.30(12) . . ?
N3 Cd1 C22 77.02(11) 4_565 . ?
N5 Cd1 C22 128.63(13) . . ?
O4 Cd1 C22 27.09(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_2-R
_database_code_depnum_ccdc_archive 'CCDC 1402584'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2[C32 H21 Cd N8 O4],H2O'
_chemical_formula_sum            'C64 H46 Cd2 N16 O9'
_chemical_formula_weight         1407.97

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 41'
_symmetry_space_group_name_Hall  'P 4w'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   8.708(5)
_cell_length_b                   8.708(5)
_cell_length_c                   37.495(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2843(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8329
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16439
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.06
_reflns_number_total             5035
_reflns_number_gt                4683
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
During the refinement, the ligand 
2,6-Naphthalenedicarboxylic acid (NDA) 
is disordered over two sites and the 
occupancies of the two disordered parts 
have been fixed at 0.5:0.5. Command 
"SIMU" was used to restraint the thermal 
parameters of atoms in the two disordered 
parts. The occupancy of the free H2O solvent 
molecule in 1 was fixed to be 0.5 to give 
acceptable thermal parameters. In the whole 
structure, The H atoms on the free water 
molecule cannot be found from the residual 
peaks and directly added to the final formula. A 
limit on data / parameter ratio's that properly 
takes into account the number of restraints / 
constraints and the redundancy of the measurements 
would be more appropriate. Unfortunately the cifcheck 
routine does not do this. As a result, a B-Level alert 
appeared. However, the proper data / parameter ratio 
(including restraints) is >9.0.

;

_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)+(0.0272P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(17)
_refine_ls_number_reflns         5035
_refine_ls_number_parameters     500
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 0.37924(2) 0.32851(2) 0.124290(5) 0.02611(6) Uani 1 1 d . . .
C1 C 0.2478(4) -0.0459(3) 0.12160(9) 0.0321(7) Uani 1 1 d . . .
C2 C 0.1798(4) -0.0838(4) 0.17708(9) 0.0297(7) Uani 1 1 d . . .
C3 C 0.2697(4) -0.0644(4) 0.08304(8) 0.0307(7) Uani 1 1 d . . .
C4 C 0.2065(4) 0.0435(4) 0.06041(9) 0.0321(8) Uani 1 1 d . . .
H4 H 0.1485 0.1236 0.0698 0.038 Uiso 1 1 calc R . .
C5 C 0.2287(4) 0.0336(4) 0.02402(8) 0.0322(7) Uani 1 1 d . . .
H5 H 0.1845 0.1061 0.0090 0.039 Uiso 1 1 calc R . .
C6 C 0.3162(4) -0.0833(4) 0.00999(8) 0.0294(7) Uani 1 1 d . . .
C7 C 0.3799(4) -0.1932(4) 0.03245(9) 0.0386(8) Uani 1 1 d . . .
H7 H 0.4388 -0.2724 0.0230 0.046 Uiso 1 1 calc R . .
C8 C 0.3558(4) -0.1853(4) 0.06890(9) 0.0387(9) Uani 1 1 d . . .
H8 H 0.3967 -0.2599 0.0839 0.046 Uiso 1 1 calc R . .
C9 C 0.3396(4) 0.0269(4) -0.05186(9) 0.0365(8) Uani 1 1 d . . .
H9 H 0.3220 0.1303 -0.0472 0.044 Uiso 1 1 calc R . .
C10 C 0.3691(4) -0.2216(4) -0.04624(9) 0.0332(8) Uani 1 1 d . . .
H10 H 0.3747 -0.3190 -0.0362 0.040 Uiso 1 1 calc R . .
C11 C 0.3671(4) -0.0366(4) -0.08369(8) 0.0348(8) Uani 1 1 d . . .
H11 H 0.3726 0.0173 -0.1051 0.042 Uiso 1 1 calc R . .
C12 C 0.5866(4) 0.1558(4) 0.06498(8) 0.0319(8) Uani 1 1 d . . .
H12 H 0.5108 0.1747 0.0481 0.038 Uiso 1 1 calc R . .
C13 C 0.7129(4) 0.1570(5) 0.11336(9) 0.0474(10) Uani 1 1 d . . .
H13 H 0.7410 0.1762 0.1369 0.057 Uiso 1 1 calc R . .
C14 C 0.7976(5) 0.0750(6) 0.08965(10) 0.0498(11) Uani 1 1 d . . .
H14 H 0.8928 0.0296 0.0936 0.060 Uiso 1 1 calc R . .
C15 C 0.7580(4) 0.0044(4) 0.02522(8) 0.0300(7) Uani 1 1 d . . .
C16 C 0.8605(4) -0.1159(4) 0.02476(9) 0.0381(8) Uani 1 1 d . . .
H16 H 0.8979 -0.1564 0.0460 0.046 Uiso 1 1 calc R . .
C17 C 0.9078(4) -0.1762(4) -0.00767(9) 0.0364(8) Uani 1 1 d . . .
H17 H 0.9782 -0.2564 -0.0080 0.044 Uiso 1 1 calc R . .
C18 C 0.8512(4) -0.1182(4) -0.03979(8) 0.0301(7) Uani 1 1 d . . .
C19 C 0.7453(4) 0.0002(4) -0.03872(9) 0.0399(8) Uani 1 1 d . . .
H19 H 0.7043 0.0382 -0.0599 0.048 Uiso 1 1 calc R . .
C20 C 0.6997(4) 0.0625(4) -0.00636(9) 0.0383(8) Uani 1 1 d . . .
H20 H 0.6299 0.1434 -0.0059 0.046 Uiso 1 1 calc R . .
C21 C 0.2250(5) 0.4192(4) 0.05791(10) 0.0419(9) Uani 1 1 d . . .
C22 C -0.4628(5) 0.4705(4) -0.08393(12) 0.0474(10) Uani 1 1 d . . .
C23A C -0.3562(12) 0.4528(12) -0.0500(3) 0.034(2) Uani 0.50 1 d PU A 1
C32 C -0.2047(10) 0.4435(8) -0.05744(19) 0.0372(17) Uani 0.50 1 d P A 1
H32 H -0.1715 0.4436 -0.0810 0.045 Uiso 0.50 1 calc PR A 1
C27 C -0.0939(12) 0.4334(16) -0.0287(3) 0.029(2) Uani 0.50 1 d PU A 1
C28 C -0.1452(10) 0.4393(10) 0.0065(2) 0.0315(17) Uani 0.50 1 d PU A 1
C30 C -0.3041(8) 0.4509(8) 0.01302(18) 0.0369(14) Uani 0.50 1 d PU A 1
H30 H -0.3390 0.4559 0.0364 0.044 Uiso 0.50 1 calc PR A 1
C31 C -0.4080(9) 0.4549(8) -0.01415(19) 0.0347(15) Uani 0.50 1 d PU A 1
H31 H -0.5125 0.4590 -0.0092 0.042 Uiso 0.50 1 calc PR A 1
C26 C 0.0674(8) 0.4270(7) -0.03601(16) 0.0318(15) Uani 0.50 1 d P A 1
H26 H 0.1020 0.4242 -0.0595 0.038 Uiso 0.50 1 calc PR A 1
C25 C 0.1709(10) 0.4251(9) -0.0085(2) 0.0347(18) Uani 0.50 1 d P A 1
H25 H 0.2753 0.4210 -0.0136 0.042 Uiso 0.50 1 calc PR A 1
C24A C 0.1229(14) 0.4291(17) 0.0276(4) 0.033(3) Uani 0.50 1 d P A 1
C29 C -0.0327(13) 0.4357(9) 0.0351(2) 0.0297(19) Uani 0.50 1 d P A 1
H29 H -0.0655 0.4379 0.0587 0.036 Uiso 0.50 1 calc PR A 1
C23 C -0.3178(14) 0.4430(12) -0.0644(3) 0.037(2) Uani 0.50 1 d PU A 2
C31A C -0.1728(8) 0.4189(8) -0.0804(2) 0.0403(16) Uiso 0.50 1 d PU A 2
H31A H -0.1655 0.4087 -0.1050 0.048 Uiso 0.50 1 calc PR A 2
C30A C -0.0421(8) 0.4105(8) -0.05979(19) 0.0414(16) Uani 0.50 1 d PU A 2
H30A H 0.0523 0.3956 -0.0708 0.050 Uiso 0.50 1 calc PR A 2
C28A C -0.0479(14) 0.4234(17) -0.0233(4) 0.034(2) Uani 0.50 1 d PU A 2
C27A C -0.1956(10) 0.4427(11) -0.0054(2) 0.0337(16) Uani 0.50 1 d PU A 2
C32A C -0.3319(10) 0.4504(9) -0.0281(3) 0.0367(16) Uani 0.50 1 d PU A 2
H32A H -0.4285 0.4603 -0.0178 0.044 Uiso 0.50 1 calc PR A 2
C29A C 0.0835(10) 0.4201(9) -0.0008(2) 0.0316(16) Uani 0.50 1 d PU A 2
H29A H 0.1805 0.4098 -0.0109 0.038 Uiso 0.50 1 calc PR A 2
C24 C 0.0697(18) 0.4317(18) 0.0350(4) 0.030(3) Uani 0.50 1 d PU A 2
C25A C -0.0771(11) 0.4516(10) 0.0518(2) 0.0383(19) Uani 0.50 1 d PU A 2
H25A H -0.0837 0.4621 0.0764 0.046 Uiso 0.50 1 calc PR A 2
C26A C -0.2059(9) 0.4551(9) 0.0316(2) 0.0422(15) Uani 0.50 1 d PU A 2
H26A H -0.3014 0.4658 0.0424 0.051 Uiso 0.50 1 calc PR A 2
N1 N 0.2820(3) 0.0792(3) 0.14033(7) 0.0335(6) Uani 1 1 d . . .
N2 N 0.2397(3) 0.0532(3) 0.17533(7) 0.0368(7) Uani 1 1 d . . .
N3 N 0.1844(3) -0.1513(3) 0.14379(8) 0.0303(6) Uani 1 1 d . . .
N4 N 0.1246(4) -0.2956(3) 0.13462(8) 0.0523(9) Uani 1 1 d . . .
H4A H 0.1408 -0.3134 0.1113 0.063 Uiso 1 1 d R . .
H4B H 0.1731 -0.3676 0.1476 0.063 Uiso 1 1 d R . .
N5 N 0.3423(3) -0.0917(3) -0.02728(6) 0.0312(6) Uani 1 1 d . . .
N6 N 0.3862(3) -0.1945(3) -0.08030(7) 0.0323(6) Uani 1 1 d . . .
N7 N 0.5818(3) 0.2067(3) 0.09784(7) 0.0318(6) Uani 1 1 d . . .
N8 N 0.7141(3) 0.0729(3) 0.05858(7) 0.0317(6) Uani 1 1 d . . .
O1 O -0.5990(3) 0.4516(3) -0.07442(7) 0.0488(7) Uani 1 1 d . A .
O2 O -0.4269(3) 0.5177(3) -0.11432(7) 0.0539(7) Uani 1 1 d . A .
O3 O 0.1876(3) 0.4124(3) 0.09021(6) 0.0484(7) Uani 1 1 d . A .
O4 O 0.3572(4) 0.4106(4) 0.04675(8) 0.0659(8) Uani 1 1 d . A .
O1W O -0.3307(12) 0.2162(10) -0.1456(2) 0.123(3) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.225(3) . ?
Cd1 N7 2.285(3) . ?
Cd1 O2 2.350(3) 3_665 ?
Cd1 N6 2.396(3) 3 ?
Cd1 N1 2.407(3) . ?
Cd1 O1 2.503(3) 3_665 ?
Cd1 C22 2.733(4) 3_665 ?
C1 N1 1.330(4) . ?
C1 N3 1.356(4) . ?
C1 C3 1.467(5) . ?
C2 N2 1.304(4) . ?
C2 N3 1.380(5) . ?
C2 C18 1.467(4) 3_545 ?
C3 C4 1.380(5) . ?
C3 C8 1.397(5) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(5) . ?
C6 N5 1.418(4) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C11 1.337(5) . ?
C9 N5 1.384(4) . ?
C9 H9 0.9300 . ?
C10 N6 1.307(4) . ?
C10 N5 1.356(4) . ?
C10 H10 0.9300 . ?
C11 N6 1.391(4) . ?
C11 H11 0.9300 . ?
C12 N7 1.310(4) . ?
C12 N8 1.346(4) . ?
C12 H12 0.9300 . ?
C13 N7 1.352(5) . ?
C13 C14 1.358(5) . ?
C13 H13 0.9300 . ?
C14 N8 1.374(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(5) . ?
C15 C20 1.385(5) . ?
C15 N8 1.438(4) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 C2 1.467(4) 4_654 ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O4 1.227(5) . ?
C21 O3 1.255(5) . ?
C21 C24A 1.446(17) . ?
C21 C24 1.606(16) . ?
C22 O1 1.250(5) . ?
C22 O2 1.251(5) . ?
C22 C23 1.478(12) . ?
C22 C23A 1.582(12) . ?
C22 Cd1 2.733(4) 4_464 ?
C23A C32 1.350(13) . ?
C23A C31 1.419(12) . ?
C32 C27 1.450(12) . ?
C32 H32 0.9300 . ?
C27 C28 1.395(17) . ?
C27 C26 1.433(13) . ?
C28 C30 1.409(12) . ?
C28 C29 1.453(12) . ?
C30 C31 1.362(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C26 C25 1.370(10) . ?
C26 H26 0.9300 . ?
C25 C24A 1.417(15) . ?
C25 H25 0.9300 . ?
C24A C29 1.385(13) . ?
C29 H29 0.9300 . ?
C23 C32A 1.370(12) . ?
C23 C31A 1.414(13) . ?
C31A C30A 1.377(10) . ?
C31A H31A 0.9300 . ?
C30A C28A 1.375(16) . ?
C30A H30A 0.9300 . ?
C28A C29A 1.422(13) . ?
C28A C27A 1.460(18) . ?
C27A C26A 1.393(11) . ?
C27A C32A 1.461(13) . ?
C32A H32A 0.9300 . ?
C29A C24 1.351(17) . ?
C29A H29A 0.9300 . ?
C24 C25A 1.436(14) . ?
C25A C26A 1.354(11) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
N1 N2 1.382(4) . ?
N3 N4 1.403(4) . ?
N4 H4A 0.8999 . ?
N4 H4B 0.8999 . ?
N6 Cd1 2.396(3) 4_554 ?
O1 Cd1 2.503(3) 4_464 ?
O2 Cd1 2.350(3) 4_464 ?

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
O3 Cd1 N7 118.82(11) . . ?
O3 Cd1 O2 95.36(10) . 3_665 ?
N7 Cd1 O2 101.82(10) . 3_665 ?
O3 Cd1 N6 80.55(10) . 3 ?
N7 Cd1 N6 157.55(10) . 3 ?
O2 Cd1 N6 86.41(10) 3_665 3 ?
O3 Cd1 N1 100.12(10) . . ?
N7 Cd1 N1 87.78(9) . . ?
O2 Cd1 N1 155.01(10) 3_665 . ?
N6 Cd1 N1 77.00(9) 3 . ?
O3 Cd1 O1 143.12(9) . 3_665 ?
N7 Cd1 O1 89.78(9) . 3_665 ?
O2 Cd1 O1 53.65(9) 3_665 3_665 ?
N6 Cd1 O1 78.26(9) 3 3_665 ?
N1 Cd1 O1 104.03(9) . 3_665 ?
O3 Cd1 C22 118.04(12) . 3_665 ?
N7 Cd1 C22 100.83(11) . 3_665 ?
O2 Cd1 C22 27.18(11) 3_665 3_665 ?
N6 Cd1 C22 76.98(11) 3 3_665 ?
N1 Cd1 C22 128.69(12) . 3_665 ?
O1 Cd1 C22 27.16(11) 3_665 3_665 ?
N1 C1 N3 108.8(3) . . ?
N1 C1 C3 125.5(3) . . ?
N3 C1 C3 125.7(3) . . ?
N2 C2 N3 109.5(3) . . ?
N2 C2 C18 122.8(3) . 3_545 ?
N3 C2 C18 127.7(3) . 3_545 ?
C4 C3 C8 119.6(3) . . ?
C4 C3 C1 118.6(3) . . ?
C8 C3 C1 121.8(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 N5 120.3(3) . . ?
C7 C6 N5 119.8(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
C11 C9 N5 106.4(3) . . ?
C11 C9 H9 126.8 . . ?
N5 C9 H9 126.8 . . ?
N6 C10 N5 112.4(3) . . ?
N6 C10 H10 123.8 . . ?
N5 C10 H10 123.8 . . ?
C9 C11 N6 110.4(3) . . ?
C9 C11 H11 124.8 . . ?
N6 C11 H11 124.8 . . ?
N7 C12 N8 112.0(3) . . ?
N7 C12 H12 124.0 . . ?
N8 C12 H12 124.0 . . ?
N7 C13 C14 110.2(3) . . ?
N7 C13 H13 124.9 . . ?
C14 C13 H13 124.9 . . ?
C13 C14 N8 105.9(3) . . ?
C13 C14 H14 127.0 . . ?
N8 C14 H14 127.0 . . ?
C16 C15 C20 120.4(3) . . ?
C16 C15 N8 120.0(3) . . ?
C20 C15 N8 119.7(3) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 C2 123.7(3) . 4_654 ?
C17 C18 C2 117.5(3) . 4_654 ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O4 C21 O3 124.7(4) . . ?
O4 C21 C24A 108.2(5) . . ?
O3 C21 C24A 127.0(6) . . ?
O4 C21 C24 127.7(6) . . ?
O3 C21 C24 107.5(6) . . ?
C24A C21 C24 19.5(6) . . ?
O1 C22 O2 122.7(3) . . ?
O1 C22 C23 130.4(5) . . ?
O2 C22 C23 106.9(5) . . ?
O1 C22 C23A 108.4(5) . . ?
O2 C22 C23A 128.1(5) . . ?
C23 C22 C23A 23.9(4) . . ?
O1 C22 Cd1 66.12(19) . 4_464 ?
O2 C22 Cd1 59.11(19) . 4_464 ?
C23 C22 Cd1 158.3(5) . 4_464 ?
C23A C22 Cd1 153.9(4) . 4_464 ?
C32 C23A C31 120.4(10) . . ?
C32 C23A C22 114.4(8) . . ?
C31 C23A C22 125.0(7) . . ?
C23A C32 C27 120.0(8) . . ?
C23A C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C28 C27 C26 119.8(8) . . ?
C28 C27 C32 119.2(9) . . ?
C26 C27 C32 120.8(10) . . ?
C27 C28 C30 118.8(8) . . ?
C27 C28 C29 118.8(9) . . ?
C30 C28 C29 122.4(8) . . ?
C31 C30 C28 121.6(7) . . ?
C31 C30 H30 119.2 . . ?
C28 C30 H30 119.2 . . ?
C30 C31 C23A 119.8(8) . . ?
C30 C31 H31 120.1 . . ?
C23A C31 H31 120.1 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C24A 121.7(9) . . ?
C26 C25 H25 119.2 . . ?
C24A C25 H25 119.2 . . ?
C29 C24A C25 119.0(13) . . ?
C29 C24A C21 116.4(10) . . ?
C25 C24A C21 124.6(9) . . ?
C24A C29 C28 120.7(10) . . ?
C24A C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C32A C23 C31A 120.5(10) . . ?
C32A C23 C22 114.1(9) . . ?
C31A C23 C22 125.3(8) . . ?
C30A C31A C23 120.6(8) . . ?
C30A C31A H31A 119.7 . . ?
C23 C31A H31A 119.7 . . ?
C28A C30A C31A 121.6(8) . . ?
C28A C30A H30A 119.2 . . ?
C31A C30A H30A 119.2 . . ?
C30A C28A C29A 124.0(11) . . ?
C30A C28A C27A 119.9(9) . . ?
C29A C28A C27A 116.1(11) . . ?
C26A C27A C28A 121.5(8) . . ?
C26A C27A C32A 121.6(8) . . ?
C28A C27A C32A 117.0(9) . . ?
C23 C32A C27A 120.3(9) . . ?
C23 C32A H32A 119.8 . . ?
C27A C32A H32A 119.8 . . ?
C24 C29A C28A 121.0(11) . . ?
C24 C29A H29A 119.5 . . ?
C28A C29A H29A 119.5 . . ?
C29A C24 C25A 121.6(12) . . ?
C29A C24 C21 116.9(11) . . ?
C25A C24 C21 121.5(10) . . ?
C26A C25A C24 119.6(10) . . ?
C26A C25A H25A 120.2 . . ?
C24 C25A H25A 120.2 . . ?
C25A C26A C27A 120.2(8) . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A H26A 119.9 . . ?
C1 N1 N2 107.9(3) . . ?
C1 N1 Cd1 133.3(2) . . ?
N2 N1 Cd1 118.6(2) . . ?
C2 N2 N1 107.7(3) . . ?
C1 N3 C2 106.1(3) . . ?
C1 N3 N4 127.4(3) . . ?
C2 N3 N4 126.4(3) . . ?
N3 N4 H4A 109.5 . . ?
N3 N4 H4B 108.4 . . ?
H4A N4 H4B 109.5 . . ?
C10 N5 C9 106.0(3) . . ?
C10 N5 C6 126.0(3) . . ?
C9 N5 C6 127.9(3) . . ?
C10 N6 C11 104.7(3) . . ?
C10 N6 Cd1 123.3(2) . 4_554 ?
C11 N6 Cd1 125.0(2) . 4_554 ?
C12 N7 C13 105.7(3) . . ?
C12 N7 Cd1 126.1(2) . . ?
C13 N7 Cd1 127.8(2) . . ?
C12 N8 C14 106.2(3) . . ?
C12 N8 C15 126.7(3) . . ?
C14 N8 C15 127.1(3) . . ?
C22 O1 Cd1 86.7(2) . 4_464 ?
C22 O2 Cd1 93.7(2) . 4_464 ?
C21 O3 Cd1 112.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044
