# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2
_audit_block_doi                 10.5517/ccdc.csd.cc1mjb7q
_database_code_depnum_ccdc_archive 'CCDC 1505243'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound2           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check
RESPONSE: The H atoms of the free water molecules were not located.
;
_vrf_PLAT306_Compound2_2         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check
RESPONSE: The H atoms of the free water molecules were not located.
;
_vrf_PLAT430_Compound2           
;
PROBLEM: Short Inter D...A Contact  O2W    ..  O4W     ..       2.63 Ang.
RESPONSE: The H atoms of the free water molecule (O2W) were not located and the O4W is from the free nitrate anion.
;
_vrf_PLAT430_Compound2_2         
;
PROBLEM: Short Inter D...A Contact  O2W    ..  O3W     ..       2.63 Ang.
RESPONSE: The H atoms of the free water molecules were not located and disorder in free solvent is present.
;
# Added during the CSD deposition process: Monday 19 September 2016 06:13 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        Compound2
_chemical_name_common            Cd-glutamate-bpee2
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H44 Cd3 N10 O17'
_chemical_formula_sum            'C46 H44 Cd3 N10 O17'
_chemical_formula_weight         1346.11

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   9.5471(11)
_cell_length_b                   11.7577(12)
_cell_length_c                   14.0097(15)
_cell_angle_alpha                69.421(3)
_cell_angle_beta                 87.400(4)
_cell_angle_gamma                67.391(3)
_cell_volume                     1351.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12392
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.246
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       circular
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26032
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         28.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             12392
_reflns_number_gt                11732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     0.829
_reflns_Friedel_fraction_full    0.931

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ortep, pluton'
_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)+(0.0468P)²+2.6843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(10)
_chemical_absolute_configuration S
_refine_ls_number_reflns         12392
_refine_ls_number_parameters     635
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_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
C1 C 0.5052(8) 1.1132(7) 0.0480(5) 0.0144(13) Uani 1 1 d . . . . .
C2 C 0.6557(8) 1.0999(6) 0.0905(5) 0.0147(13) Uani 1 1 d . . . . .
H2A H 0.7307 1.0106 0.1052 0.018 Uiso 1 1 calc R U . . .
H2B H 0.6434 1.1169 0.1540 0.018 Uiso 1 1 calc R U . . .
C3 C 0.7103(7) 1.1975(6) 0.0133(5) 0.0161(13) Uani 1 1 d . . . . .
H3A H 0.6349 1.2863 0.0002 0.019 Uiso 1 1 calc R U . . .
H3B H 0.7173 1.1820 -0.0507 0.019 Uiso 1 1 calc R U . . .
C4 C -0.1339(7) 1.1894(6) 0.0476(5) 0.0125(12) Uani 1 1 d . . . . .
H4 H -0.1306 1.1705 0.1216 0.015 Uiso 1 1 calc R U . . .
C5 C 0.0036(7) 1.0775(6) 0.0308(5) 0.0111(12) Uani 1 1 d . . . . .
C6 C 1.1552(8) 0.5872(7) -0.0369(5) 0.0134(12) Uani 1 1 d . . . . .
C7 C 1.3182(8) 0.5345(7) -0.0618(6) 0.0196(14) Uani 1 1 d . . . . .
H7A H 1.3170 0.5256 -0.1280 0.024 Uiso 1 1 calc R U . . .
H7B H 1.3716 0.4468 -0.0113 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4094(8) 0.6181(7) -0.0650(5) 0.0174(13) Uani 1 1 d . . . . .
H8A H 0.3490 0.7092 -0.1072 0.021 Uiso 1 1 calc R U . . .
H8B H 0.5011 0.5879 -0.0976 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4558(7) 0.6134(6) 0.0414(5) 0.0148(13) Uani 1 1 d . . . . .
H9A H 0.4826 0.5234 0.0911 0.018 Uiso 1 1 calc R U . . .
C10 C 0.5952(7) 0.6460(6) 0.0326(5) 0.0115(12) Uani 1 1 d . . . . .
C11 C 0.4252(10) 0.9641(8) -0.2007(6) 0.0250(18) Uani 1 1 d . . . . .
H26 H 0.5137 0.9614 -0.1730 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1768(9) 0.9841(9) -0.1888(6) 0.0267(16) Uani 1 1 d . . . . .
H22 H 0.0921 0.9926 -0.1521 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1634(11) 0.9852(9) -0.2865(6) 0.0328(19) Uani 1 1 d . . . . .
H23 H 0.0706 0.9965 -0.3150 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4205(10) 0.9604(9) -0.2982(6) 0.0286(19) Uani 1 1 d . . . . .
H25 H 0.5066 0.9518 -0.3335 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2901(11) 0.9693(9) -0.3433(6) 0.0265(19) Uani 1 1 d . . . . .
C16 C 0.2750(12) 0.9582(10) -0.4427(6) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.1811 0.9643 -0.4649 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3856(11) 0.9400(10) -0.5033(7) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.4780 0.9382 -0.4830 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3709(11) 0.9221(9) -0.6029(6) 0.0319(19) Uani 1 1 d . . . . .
C19 C 0.2408(10) 0.9255(9) -0.6452(6) 0.0329(19) Uani 1 1 d . . . . .
H30 H 0.1533 0.9373 -0.6113 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4980(10) 0.9039(9) 0.3419(7) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.5873 0.9023 0.3674 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4908(10) 0.8886(8) 0.2502(6) 0.0274(17) Uani 1 1 d . . . . .
H111 H 0.5775 0.8748 0.2154 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2439(10) 0.9110(9) 0.2609(6) 0.0272(17) Uani 1 1 d . . . . .
H31 H 0.1551 0.9146 0.2330 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8592(12) 0.8285(10) -0.2520(6) 0.037(2) Uani 1 1 d . . . . .
H104 H 0.8819 0.8877 -0.2322 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7795(11) 0.6603(8) -0.2149(6) 0.0260(18) Uani 1 1 d . . . . .
H105 H 0.7437 0.6013 -0.1685 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8724(13) 0.8350(10) -0.3534(6) 0.039(2) Uani 1 1 d . . . . .
H103 H 0.9009 0.8990 -0.4001 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7920(11) 0.6587(9) -0.3136(6) 0.0286(19) Uani 1 1 d . . . . .
H101 H 0.7664 0.5997 -0.3316 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8428(10) 0.7458(8) -0.3842(5) 0.0217(17) Uani 1 1 d . . . . .
C28 C 0.8670(11) 0.7446(9) -0.4899(5) 0.0284(18) Uani 1 1 d . . . . .
H38 H 0.8968 0.8087 -0.5353 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8491(10) 0.6591(8) 0.4770(6) 0.0235(16) Uani 1 1 d . . . . .
H37 H 0.8217 0.5938 0.5230 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8696(10) 0.6595(8) 0.3712(6) 0.0237(17) Uani 1 1 d . . . . .
C31 C 0.9421(10) 0.7297(8) 0.3005(6) 0.0254(17) Uani 1 1 d . . . . .
H39 H 0.9862 0.7779 0.3193 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8092(10) 0.5874(7) 0.3380(5) 0.0231(16) Uani 1 1 d . . . . .
H35 H 0.7637 0.5360 0.3834 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8166(9) 0.5917(8) 0.2383(5) 0.0209(15) Uani 1 1 d . . . . .
H34 H 0.7719 0.5454 0.2175 0.025 Uiso 1 1 calc R U . . .
C34 C 0.9482(9) 0.7274(8) 0.2026(5) 0.0218(15) Uani 1 1 d . . . . .
H40 H 0.9978 0.7743 0.1568 0.026 Uiso 1 1 calc R U . . .
C35 C 0.3037(11) 1.3166(9) -0.2039(6) 0.0304(18) Uani 1 1 d . . . . .
H15 H 0.3828 1.3138 -0.1657 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0655(11) 1.3233(11) -0.2177(7) 0.041(2) Uani 1 1 d . . . . .
H9 H -0.0248 1.3257 -0.1888 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0758(12) 1.3240(11) -0.3157(7) 0.041(2) Uani 1 1 d . . . . .
H10 H -0.0054 1.3250 -0.3507 0.050 Uiso 1 1 calc R U . . .
C38 C 0.3255(12) 1.3175(10) -0.3029(6) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.4178 1.3145 -0.3288 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2093(10) 1.3230(8) -0.3636(6) 0.0272(17) Uani 1 1 d . . . . .
C40 C 0.2273(10) 1.3215(9) -0.4668(6) 0.0295(17) Uani 1 1 d . . . . .
H12 H 0.3092 1.3371 -0.4986 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1334(11) 1.2991(9) -0.5185(6) 0.0289(19) Uani 1 1 d . . . . .
H13 H 0.0516 1.2857 -0.4850 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1420(11) 1.2927(8) -0.6207(6) 0.0244(18) Uani 1 1 d . . . . .
C43 C 0.0307(11) 1.2701(9) -0.6606(6) 0.0298(19) Uani 1 1 d . . . . .
H19 H -0.0473 1.2572 -0.6219 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2583(11) 1.3070(11) -0.6811(6) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.3379 1.3201 -0.6569 0.041 Uiso 1 1 calc R U . . .
C45 C 0.0351(11) 1.2668(9) 0.2415(6) 0.0275(19) Uani 1 1 d . . . . .
H16 H -0.0430 1.2534 0.2158 0.033 Uiso 1 1 calc R U . . .
C46 C 0.2532(11) 1.3014(10) 0.2217(6) 0.031(2) Uani 1 1 d . . . . .
H20 H 0.3307 1.3120 0.1814 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3641(8) 0.8924(7) 0.2074(5) 0.0196(15) Uani 1 1 d . . . . .
N2 N 0.3045(8) 0.9715(7) -0.1443(5) 0.0167(14) Uani 1 1 d . . . . .
N3 N 0.8856(8) 0.6602(7) 0.1701(5) 0.0202(15) Uani 1 1 d . . . . .
N4 N 0.8149(9) 0.7398(7) -0.1820(5) 0.0162(14) Uani 1 1 d . . . . .
N5 N 0.1426(9) 1.2814(7) 0.1829(5) 0.0192(16) Uani 1 1 d . . . . .
N6 N 0.1772(9) 1.3193(7) -0.1610(5) 0.0242(15) Uani 1 1 d . . . . .
N7 N 0.3332(7) 0.7063(6) 0.0787(4) 0.0147(11) Uani 1 1 d . . . . .
H7C H 0.3391 0.6707 0.1467 0.018 Uiso 1 1 calc R U . . .
H7D H 0.2433 0.7169 0.0535 0.018 Uiso 1 1 calc R U . . .
N8 N -0.1168(7) 1.3157(5) -0.0005(5) 0.0153(11) Uani 1 1 d . . . . .
H8C H -0.1721 1.3714 0.0295 0.018 Uiso 1 1 calc R U . . .
H8D H -0.1533 1.3506 -0.0663 0.018 Uiso 1 1 calc R U . . .
N9S N 0.704(2) 0.3651(17) 0.7248(13) 0.109(5) Uiso 1 1 d . . . . .
N10S N 0.7590(13) 0.1318(11) 0.3374(9) 0.067(3) Uiso 1 1 d . . . . .
O1 O 0.5037(5) 1.0287(5) 0.0119(4) 0.0162(10) Uani 1 1 d . . . . .
O2 O 0.3904(5) 1.2127(5) 0.0478(4) 0.0174(10) Uani 1 1 d . . . . .
O1W O 0.7765(6) 0.9250(5) -0.0549(4) 0.0185(10) Uani 1 1 d . . . . .
O3 O 0.1309(5) 1.0893(5) 0.0298(4) 0.0140(10) Uani 1 1 d . . . . .
O2W O 0.549(4) 0.391(3) 0.484(2) 0.292(15) Uiso 1 1 d . . . . .
O4 O -0.0081(6) 0.9792(5) 0.0253(4) 0.0198(11) Uani 1 1 d . . . . .
O3W O 0.5053(10) 0.4951(8) 0.2826(6) 0.057(2) Uiso 1 1 d . . . . .
O5 O 0.0800(6) 1.5137(5) -0.0207(4) 0.0170(10) Uani 1 1 d . . . . .
O4W O 0.686(2) 0.4346(17) 0.6177(13) 0.147(6) Uiso 1 1 d . . . . .
O6 O 0.5843(6) 0.7604(5) 0.0241(4) 0.0152(9) Uani 1 1 d . . . . .
O5W O 0.6813(9) 0.4153(8) 0.7891(6) 0.0565(19) Uiso 1 1 d . . . . .
O7 O 0.7219(5) 0.5591(5) 0.0295(4) 0.0147(9) Uani 1 1 d . . . . .
O6W O 0.740(3) 0.219(2) 0.7514(16) 0.186(8) Uiso 1 1 d . . . . .
O8 O 1.0943(6) 0.7014(5) -0.0344(4) 0.0176(10) Uani 1 1 d . . . . .
O7W O 0.6934(11) 0.2440(9) 0.2697(7) 0.067(2) Uiso 1 1 d . . . . .
O8W O 0.8566(11) 0.0403(10) 0.3222(7) 0.070(2) Uiso 1 1 d . . . . .
O9W O 0.694(2) 0.111(2) 0.4261(16) 0.180(8) Uiso 1 1 d . . . . .
Cd1 Cd 0.34436(4) 0.91340(4) 0.03352(3) 0.01101(10) Uani 1 1 d . . . . .
Cd2 Cd 0.13653(4) 1.29376(4) 0.01077(3) 0.01071(11) Uani 1 1 d . . . . .
Cd3 Cd 0.85466(5) 0.69813(4) -0.00538(3) 0.01136(10) 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
C1 O2 1.258(8) . ?
C1 O1 1.268(8) . ?
C1 C2 1.511(9) . ?
C2 C3 1.515(9) . ?
C3 C4 1.541(9) 1_655 ?
C4 N8 1.470(8) . ?
C4 C5 1.540(9) . ?
C4 C3 1.541(9) 1_455 ?
C5 O4 1.232(8) . ?
C5 O3 1.274(8) . ?
C6 O8 1.255(8) . ?
C6 O5 1.279(8) 1_645 ?
C6 C7 1.512(9) . ?
C6 Cd3 2.747(7) . ?
C7 C8 1.532(9) 1_655 ?
C8 C7 1.532(9) 1_455 ?
C8 C9 1.551(9) . ?
C9 N7 1.483(8) . ?
C9 C10 1.509(9) . ?
C10 O7 1.259(8) . ?
C10 O6 1.271(8) . ?
C10 Cd3 2.759(6) . ?
C11 N2 1.360(11) . ?
C11 C14 1.384(12) . ?
C12 N2 1.328(11) . ?
C12 C13 1.376(10) . ?
C13 C15 1.406(13) . ?
C14 C15 1.373(13) . ?
C15 C16 1.462(11) . ?
C16 C17 1.324(12) . ?
C17 C18 1.502(12) . ?
C18 C19 1.381(13) . ?
C18 C20 1.396(13) 1_554 ?
C19 C22 1.382(11) 1_554 ?
C20 C21 1.366(12) . ?
C20 C18 1.396(13) 1_556 ?
C21 N1 1.352(11) . ?
C22 N1 1.331(10) . ?
C22 C19 1.382(11) 1_556 ?
C23 N4 1.346(11) . ?
C23 C25 1.397(11) . ?
C24 N4 1.327(11) . ?
C24 C26 1.388(11) . ?
C25 C27 1.386(12) . ?
C26 C27 1.374(11) . ?
C27 C28 1.493(10) . ?
C28 C29 1.312(11) 1_554 ?
C29 C28 1.312(11) 1_556 ?
C29 C30 1.485(11) . ?
C30 C31 1.394(11) . ?
C30 C32 1.395(11) . ?
C31 C34 1.379(10) . ?
C32 C33 1.379(10) . ?
C33 N3 1.343(10) . ?
C34 N3 1.353(11) . ?
C35 N6 1.318(11) . ?
C35 C38 1.390(11) . ?
C36 N6 1.335(12) . ?
C36 C37 1.369(12) . ?
C37 C39 1.411(13) . ?
C38 C39 1.396(12) . ?
C39 C40 1.454(10) . ?
C40 C41 1.332(12) . ?
C41 C42 1.456(10) . ?
C42 C43 1.373(13) . ?
C42 C44 1.392(12) . ?
C43 C45 1.385(11) 1_554 ?
C44 C46 1.390(10) 1_554 ?
C45 N5 1.311(11) . ?
C45 C43 1.385(11) 1_556 ?
C46 N5 1.341(11) . ?
C46 C44 1.390(10) 1_556 ?
N1 Cd1 2.370(7) . ?
N2 Cd1 2.346(7) . ?
N3 Cd3 2.350(7) . ?
N4 Cd3 2.366(7) . ?
N5 Cd2 2.366(7) . ?
N6 Cd2 2.351(7) . ?
N7 Cd1 2.334(6) . ?
N8 Cd2 2.338(6) . ?
N9S O5W 1.211(17) . ?
N9S O4W 1.41(2) . ?
N9S O6W 1.53(2) . ?
N10S O8W 1.202(14) . ?
N10S O7W 1.254(13) . ?
N10S O9W 1.35(2) . ?
O1 Cd1 2.345(5) . ?
O2 Cd2 2.246(5) . ?
O1W Cd3 2.318(5) . ?
O3 Cd1 2.264(5) . ?
O3 Cd2 2.346(5) . ?
O5 C6 1.279(8) 1_465 ?
O5 Cd2 2.307(5) . ?
O5 Cd3 2.464(5) 1_465 ?
O6 Cd1 2.339(5) . ?
O6 Cd3 2.456(5) . ?
O7 Cd3 2.344(5) . ?
O8 Cd3 2.318(5) . ?
Cd3 O5 2.464(5) 1_645 ?

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
O2 C1 O1 125.1(6) . . ?
O2 C1 C2 115.9(6) . . ?
O1 C1 C2 119.0(6) . . ?
C1 C2 C3 109.6(6) . . ?
C2 C3 C4 114.0(6) . 1_655 ?
N8 C4 C5 109.8(5) . . ?
N8 C4 C3 112.1(5) . 1_455 ?
C5 C4 C3 113.9(5) . 1_455 ?
O4 C5 O3 122.5(6) . . ?
O4 C5 C4 121.6(6) . . ?
O3 C5 C4 115.8(5) . . ?
O8 C6 O5 120.8(6) . 1_645 ?
O8 C6 C7 120.7(6) . . ?
O5 C6 C7 118.5(6) 1_645 . ?
O8 C6 Cd3 57.1(3) . . ?
O5 C6 Cd3 63.8(3) 1_645 . ?
C7 C6 Cd3 175.7(5) . . ?
C6 C7 C8 116.0(6) . 1_655 ?
C7 C8 C9 114.6(6) 1_455 . ?
N7 C9 C10 109.7(5) . . ?
N7 C9 C8 113.2(5) . . ?
C10 C9 C8 107.7(5) . . ?
O7 C10 O6 120.5(6) . . ?
O7 C10 C9 118.5(6) . . ?
O6 C10 C9 120.8(6) . . ?
O7 C10 Cd3 57.8(3) . . ?
O6 C10 Cd3 62.9(3) . . ?
C9 C10 Cd3 172.9(4) . . ?
N2 C11 C14 122.0(8) . . ?
N2 C12 C13 123.3(8) . . ?
C12 C13 C15 119.9(8) . . ?
C15 C14 C11 120.8(8) . . ?
C14 C15 C13 116.5(7) . . ?
C14 C15 C16 125.4(8) . . ?
C13 C15 C16 118.0(8) . . ?
C17 C16 C15 124.6(9) . . ?
C16 C17 C18 124.1(9) . . ?
C19 C18 C20 117.5(8) . 1_554 ?
C19 C18 C17 125.2(8) . . ?
C20 C18 C17 117.2(8) 1_554 . ?
C18 C19 C22 118.4(8) . 1_554 ?
C21 C20 C18 119.8(9) . 1_556 ?
N1 C21 C20 123.4(8) . . ?
N1 C22 C19 125.0(8) . 1_556 ?
N4 C23 C25 122.4(8) . . ?
N4 C24 C26 124.7(8) . . ?
C27 C25 C23 119.9(7) . . ?
C27 C26 C24 118.9(7) . . ?
C26 C27 C25 117.4(7) . . ?
C26 C27 C28 121.7(7) . . ?
C25 C27 C28 120.8(7) . . ?
C29 C28 C27 124.4(7) 1_554 . ?
C28 C29 C30 124.5(7) 1_556 . ?
C31 C30 C32 116.8(7) . . ?
C31 C30 C29 124.9(8) . . ?
C32 C30 C29 118.3(7) . . ?
C34 C31 C30 119.7(8) . . ?
C33 C32 C30 120.4(7) . . ?
N3 C33 C32 122.7(7) . . ?
N3 C34 C31 123.2(7) . . ?
N6 C35 C38 123.8(8) . . ?
N6 C36 C37 124.0(10) . . ?
C36 C37 C39 120.2(10) . . ?
C35 C38 C39 120.2(8) . . ?
C38 C39 C37 115.1(7) . . ?
C38 C39 C40 122.4(8) . . ?
C37 C39 C40 122.4(8) . . ?
C41 C40 C39 123.9(8) . . ?
C40 C41 C42 128.6(8) . . ?
C43 C42 C44 117.3(7) . . ?
C43 C42 C41 119.0(8) . . ?
C44 C42 C41 123.7(8) . . ?
C42 C43 C45 119.8(8) . 1_554 ?
C46 C44 C42 118.6(8) 1_554 . ?
N5 C45 C43 123.9(8) . 1_556 ?
N5 C46 C44 123.6(8) . 1_556 ?
C22 N1 C21 115.8(7) . . ?
C22 N1 Cd1 122.2(6) . . ?
C21 N1 Cd1 120.6(5) . . ?
C12 N2 C11 117.3(7) . . ?
C12 N2 Cd1 121.9(5) . . ?
C11 N2 Cd1 119.2(6) . . ?
C33 N3 C34 117.2(7) . . ?
C33 N3 Cd3 121.1(6) . . ?
C34 N3 Cd3 120.5(5) . . ?
C24 N4 C23 116.4(7) . . ?
C24 N4 Cd3 122.0(5) . . ?
C23 N4 Cd3 120.1(6) . . ?
C45 N5 C46 116.8(7) . . ?
C45 N5 Cd2 123.2(6) . . ?
C46 N5 Cd2 119.7(5) . . ?
C35 N6 C36 116.8(7) . . ?
C35 N6 Cd2 126.9(6) . . ?
C36 N6 Cd2 116.0(6) . . ?
C9 N7 Cd1 113.8(4) . . ?
C4 N8 Cd2 113.0(4) . . ?
O5W N9S O4W 125.1(16) . . ?
O5W N9S O6W 122.4(16) . . ?
O4W N9S O6W 112.2(15) . . ?
O8W N10S O7W 124.0(12) . . ?
O8W N10S O9W 119.7(14) . . ?
O7W N10S O9W 115.2(14) . . ?
C1 O1 Cd1 131.6(4) . . ?
C1 O2 Cd2 137.8(4) . . ?
C5 O3 Cd1 117.8(4) . . ?
C5 O3 Cd2 119.9(4) . . ?
Cd1 O3 Cd2 122.1(2) . . ?
C6 O5 Cd2 136.2(5) 1_465 . ?
C6 O5 Cd3 88.5(4) 1_465 1_465 ?
Cd2 O5 Cd3 134.5(2) . 1_465 ?
C10 O6 Cd1 117.8(4) . . ?
C10 O6 Cd3 89.7(4) . . ?
Cd1 O6 Cd3 152.4(2) . . ?
C10 O7 Cd3 95.2(4) . . ?
C6 O8 Cd3 95.9(4) . . ?
O3 Cd1 N7 119.25(19) . . ?
O3 Cd1 O6 169.48(15) . . ?
N7 Cd1 O6 71.18(19) . . ?
O3 Cd1 O1 93.82(17) . . ?
N7 Cd1 O1 145.8(2) . . ?
O6 Cd1 O1 76.12(16) . . ?
O3 Cd1 N2 91.2(2) . . ?
N7 Cd1 N2 96.2(2) . . ?
O6 Cd1 N2 86.0(2) . . ?
O1 Cd1 N2 91.3(2) . . ?
O3 Cd1 N1 80.7(2) . . ?
N7 Cd1 N1 92.0(2) . . ?
O6 Cd1 N1 101.1(2) . . ?
O1 Cd1 N1 84.6(2) . . ?
N2 Cd1 N1 170.6(2) . . ?
O2 Cd2 O5 99.27(18) . . ?
O2 Cd2 N8 163.63(18) . . ?
O5 Cd2 N8 95.83(18) . . ?
O2 Cd2 O3 94.59(17) . . ?
O5 Cd2 O3 166.08(18) . . ?
N8 Cd2 O3 70.55(17) . . ?
O2 Cd2 N6 88.4(2) . . ?
O5 Cd2 N6 92.5(2) . . ?
N8 Cd2 N6 97.3(2) . . ?
O3 Cd2 N6 86.6(2) . . ?
O2 Cd2 N5 81.3(2) . . ?
O5 Cd2 N5 81.9(2) . . ?
N8 Cd2 N5 94.7(2) . . ?
O3 Cd2 N5 101.6(2) . . ?
N6 Cd2 N5 167.2(2) . . ?
O1W Cd3 O8 83.96(17) . . ?
O1W Cd3 O7 133.03(17) . . ?
O8 Cd3 O7 142.38(16) . . ?
O1W Cd3 N3 93.8(2) . . ?
O8 Cd3 N3 94.0(2) . . ?
O7 Cd3 N3 90.4(2) . . ?
O1W Cd3 N4 85.5(2) . . ?
O8 Cd3 N4 87.6(2) . . ?
O7 Cd3 N4 88.8(2) . . ?
N3 Cd3 N4 178.1(3) . . ?
O1W Cd3 O6 79.77(16) . . ?
O8 Cd3 O6 163.13(15) . . ?
O7 Cd3 O6 54.42(15) . . ?
N3 Cd3 O6 82.7(2) . . ?
N4 Cd3 O6 95.5(2) . . ?
O1W Cd3 O5 136.52(17) . 1_645 ?
O8 Cd3 O5 54.77(16) . 1_645 ?
O7 Cd3 O5 87.73(16) . 1_645 ?
N3 Cd3 O5 101.4(2) . 1_645 ?
N4 Cd3 O5 80.3(2) . 1_645 ?
O6 Cd3 O5 142.11(16) . 1_645 ?
O1W Cd3 C6 109.92(19) . . ?
O8 Cd3 C6 27.03(18) . . ?
O7 Cd3 C6 115.47(18) . . ?
N3 Cd3 C6 99.3(2) . . ?
N4 Cd3 C6 82.6(2) . . ?
O6 Cd3 C6 169.84(17) . . ?
O5 Cd3 C6 27.75(18) 1_645 . ?
O1W Cd3 C10 106.47(18) . . ?
O8 Cd3 C10 169.42(17) . . ?
O7 Cd3 C10 27.04(17) . . ?
N3 Cd3 C10 87.1(2) . . ?
N4 Cd3 C10 91.4(2) . . ?
O6 Cd3 C10 27.42(17) . . ?
O5 Cd3 C10 114.69(17) 1_645 . ?
C6 Cd3 C10 142.44(19) . . ?

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
O2 C1 C2 C3 -75.2(7) . . . . ?
O1 C1 C2 C3 102.0(7) . . . . ?
C1 C2 C3 C4 -178.2(5) . . . 1_655 ?
N8 C4 C5 O4 -150.4(6) . . . . ?
C3 C4 C5 O4 -23.8(9) 1_455 . . . ?
N8 C4 C5 O3 34.0(8) . . . . ?
C3 C4 C5 O3 160.7(6) 1_455 . . . ?
O8 C6 C7 C8 10.1(10) . . . 1_655 ?
O5 C6 C7 C8 -171.4(6) 1_645 . . 1_655 ?
C7 C8 C9 N7 -83.0(7) 1_455 . . . ?
C7 C8 C9 C10 155.5(6) 1_455 . . . ?
N7 C9 C10 O7 161.0(6) . . . . ?
C8 C9 C10 O7 -75.4(7) . . . . ?
N7 C9 C10 O6 -22.0(8) . . . . ?
C8 C9 C10 O6 101.6(7) . . . . ?
N2 C12 C13 C15 1.6(14) . . . . ?
N2 C11 C14 C15 2.5(13) . . . . ?
C11 C14 C15 C13 1.5(13) . . . . ?
C11 C14 C15 C16 -175.9(9) . . . . ?
C12 C13 C15 C14 -3.4(13) . . . . ?
C12 C13 C15 C16 174.2(8) . . . . ?
C14 C15 C16 C17 -1.1(16) . . . . ?
C13 C15 C16 C17 -178.5(10) . . . . ?
C15 C16 C17 C18 176.9(8) . . . . ?
C16 C17 C18 C19 1.8(16) . . . . ?
C16 C17 C18 C20 180.0(10) . . . 1_554 ?
C20 C18 C19 C22 -0.1(14) 1_554 . . 1_554 ?
C17 C18 C19 C22 178.2(9) . . . 1_554 ?
C18 C20 C21 N1 1.3(14) 1_556 . . . ?
N4 C23 C25 C27 -1.6(17) . . . . ?
N4 C24 C26 C27 -0.8(15) . . . . ?
C24 C26 C27 C25 -2.8(14) . . . . ?
C24 C26 C27 C28 176.6(9) . . . . ?
C23 C25 C27 C26 3.9(15) . . . . ?
C23 C25 C27 C28 -175.6(9) . . . . ?
C26 C27 C28 C29 -3.1(14) . . . 1_554 ?
C25 C27 C28 C29 176.4(9) . . . 1_554 ?
C28 C29 C30 C31 15.0(14) 1_556 . . . ?
C28 C29 C30 C32 -163.3(8) 1_556 . . . ?
C32 C30 C31 C34 1.3(13) . . . . ?
C29 C30 C31 C34 -177.0(8) . . . . ?
C31 C30 C32 C33 -2.7(12) . . . . ?
C29 C30 C32 C33 175.7(8) . . . . ?
C30 C32 C33 N3 2.5(13) . . . . ?
C30 C31 C34 N3 0.5(13) . . . . ?
N6 C36 C37 C39 -1.3(17) . . . . ?
N6 C35 C38 C39 0.7(15) . . . . ?
C35 C38 C39 C37 -1.5(13) . . . . ?
C35 C38 C39 C40 -178.7(8) . . . . ?
C36 C37 C39 C38 1.8(14) . . . . ?
C36 C37 C39 C40 179.0(9) . . . . ?
C38 C39 C40 C41 165.5(9) . . . . ?
C37 C39 C40 C41 -11.5(14) . . . . ?
C39 C40 C41 C42 -178.7(8) . . . . ?
C40 C41 C42 C43 -179.0(9) . . . . ?
C40 C41 C42 C44 1.6(16) . . . . ?
C44 C42 C43 C45 -2.0(14) . . . 1_554 ?
C41 C42 C43 C45 178.5(9) . . . 1_554 ?
C43 C42 C44 C46 1.7(15) . . . 1_554 ?
C41 C42 C44 C46 -178.9(9) . . . 1_554 ?
C19 C22 N1 C21 -0.3(13) 1_556 . . . ?
C19 C22 N1 Cd1 -166.9(7) 1_556 . . . ?
C20 C21 N1 C22 -0.7(13) . . . . ?
C20 C21 N1 Cd1 166.1(7) . . . . ?
C13 C12 N2 C11 2.3(13) . . . . ?
C13 C12 N2 Cd1 -163.2(7) . . . . ?
C14 C11 N2 C12 -4.4(12) . . . . ?
C14 C11 N2 Cd1 161.6(7) . . . . ?
C32 C33 N3 C34 -0.6(12) . . . . ?
C32 C33 N3 Cd3 -168.1(6) . . . . ?
C31 C34 N3 C33 -0.9(12) . . . . ?
C31 C34 N3 Cd3 166.7(6) . . . . ?
C26 C24 N4 C23 3.2(14) . . . . ?
C26 C24 N4 Cd3 -163.0(7) . . . . ?
C25 C23 N4 C24 -1.9(15) . . . . ?
C25 C23 N4 Cd3 164.5(8) . . . . ?
C43 C45 N5 C46 -0.4(14) 1_556 . . . ?
C43 C45 N5 Cd2 -174.5(7) 1_556 . . . ?
C44 C46 N5 C45 0.0(15) 1_556 . . . ?
C44 C46 N5 Cd2 174.4(8) 1_556 . . . ?
C38 C35 N6 C36 -0.1(14) . . . . ?
C38 C35 N6 Cd2 172.5(7) . . . . ?
C37 C36 N6 C35 0.4(15) . . . . ?
C37 C36 N6 Cd2 -173.0(9) . . . . ?
C10 C9 N7 Cd1 28.6(6) . . . . ?
C8 C9 N7 Cd1 -91.7(5) . . . . ?
C5 C4 N8 Cd2 -35.8(6) . . . . ?
C3 C4 N8 Cd2 -163.4(4) 1_455 . . . ?
O2 C1 O1 Cd1 -48.3(9) . . . . ?
C2 C1 O1 Cd1 134.8(5) . . . . ?
O1 C1 O2 Cd2 8.4(11) . . . . ?
C2 C1 O2 Cd2 -174.5(4) . . . . ?
O4 C5 O3 Cd1 -6.1(8) . . . . ?
C4 C5 O3 Cd1 169.5(4) . . . . ?
O4 C5 O3 Cd2 169.0(5) . . . . ?
C4 C5 O3 Cd2 -15.5(7) . . . . ?
O7 C10 O6 Cd1 -179.0(4) . . . . ?
C9 C10 O6 Cd1 4.0(8) . . . . ?
Cd3 C10 O6 Cd1 177.0(4) . . . . ?
O7 C10 O6 Cd3 3.9(6) . . . . ?
C9 C10 O6 Cd3 -173.0(5) . . . . ?
O6 C10 O7 Cd3 -4.1(6) . . . . ?
C9 C10 O7 Cd3 172.9(5) . . . . ?
O5 C6 O8 Cd3 -2.7(7) 1_645 . . . ?
C7 C6 O8 Cd3 175.7(6) . . . . ?

_refine_diff_density_max         1.836
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.134

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Water-Methanol'
_chemical_compound_source        'Precursor of the metabolic pathways'
_chemical_properties_physical    ', Light-sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_Compound1
_audit_block_doi                 10.5517/ccdc.csd.cc1ldnbz
_database_code_depnum_ccdc_archive 'CCDC 1471921'
_audit_update_record             
;
2016-04-02 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_Compound1           
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The disordered guest water molecules have been treated with SQUEEZE  option of PLATON 
;
_vrf_PLAT416_Compound1           
;
PROBLEM: Short Intra D-H..H-D       H1W1   ..  H11B    ..       1.58 Ang.
RESPONSE: The donar oxygen atom is co-ordinated to metal so it was diffficult to assign the hydrogen atoms, so they were fixed.
;
# Added during the CSD deposition process: Saturday 02 April 2016 12:27 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        Cd-MOF
_chemical_name_common            Cd-glutamate-bpee
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H46 Cd2 N8 O9'
_chemical_formula_sum            'C46 H46 Cd2 N8 O9'
_chemical_formula_weight         1079.71

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   10.0425(5)
_cell_length_b                   10.7819(5)
_cell_length_c                   15.1215(7)
_cell_angle_alpha                74.980(2)
_cell_angle_beta                 77.163(2)
_cell_angle_gamma                64.873(2)
_cell_volume                     1419.91(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14084
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.26
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             546
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       circular
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71932
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_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         2.259
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14084
_reflns_number_gt                11867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.999

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep, Pluton'
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(10)
_chemical_absolute_configuration S
_refine_ls_number_reflns         14084
_refine_ls_number_parameters     586
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.99172(2) 0.20663(2) 0.99366(2) 0.02475(12) Uani 1 1 d . . . . .
Cd2 Cd 0.97968(3) 0.56498(2) 1.04482(2) 0.02401(11) Uani 1 1 d . . . . .
N1 N 0.9748(8) 0.1212(6) 1.1522(5) 0.0364(16) Uani 1 1 d . . . . .
N3 N 0.9590(8) 0.4802(7) 1.1971(5) 0.0311(16) Uani 1 1 d . . . . .
C19 C 1.0728(11) 0.4200(10) 1.2408(7) 0.050(3) Uani 1 1 d . . . . .
H19 H 1.1658 0.3970 1.2058 0.060 Uiso 1 1 calc R U . . .
C2 C 1.4284(7) 0.1875(6) 1.0003(6) 0.0356(16) Uani 1 1 d . . . . .
H2 H 1.4653 0.2136 0.9355 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8428(11) 0.1621(10) 1.2081(6) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.7553 0.2073 1.1813 0.059 Uiso 1 1 calc R U . . .
C12 C 1.0986(12) 0.0595(10) 1.1913(7) 0.058(3) Uani 1 1 d . . . . .
H12 H 1.1902 0.0317 1.1550 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8349(11) 0.1390(8) 1.3020(6) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.7421 0.1655 1.3371 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8093(12) 0.4817(12) 1.3443(7) 0.056(3) Uani 1 1 d . . . . .
H21 H 0.7153 0.5073 1.3781 0.068 Uiso 1 1 calc R U . . .
O1W O 1.0335(6) -0.0091(5) 0.9608(3) 0.0315(11) Uani 1 1 d . . . . .
H1W1 H 1.1299 -0.0734 0.9496 0.038 Uiso 1 1 calc R U . . .
H1W2 H 0.9536 -0.0302 0.9590 0.038 Uiso 1 1 calc R U . . .
C18 C 1.0685(10) 0.3862(10) 1.3367(7) 0.054(3) Uani 1 1 d . . . . .
H18 H 1.1557 0.3435 1.3637 0.064 Uiso 1 1 calc R U . . .
C025 C 0.5006(5) 0.5959(5) 0.9471(4) 0.0319(11) Uani 1 1 d . . . . .
H02A H 0.5612 0.6321 0.8970 0.038 Uiso 1 1 calc R U . . .
H02B H 0.4938 0.5179 0.9304 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0908(13) 0.0357(10) 1.2893(7) 0.067(3) Uani 1 1 d . . . . .
H14 H 1.1777 -0.0102 1.3165 0.081 Uiso 1 1 calc R U . . .
N2 N 0.9996(9) 0.2817(7) 0.8342(5) 0.0342(16) Uani 1 1 d . . . . .
C20 C 0.8244(12) 0.5078(11) 1.2493(7) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.7398 0.5455 1.2199 0.061 Uiso 1 1 calc R U . . .
N7 N 1.4437(5) 0.2792(4) 1.0545(4) 0.0428(11) Uani 1 1 d . . . . .
H1A H 1.3661 0.3359 1.0821 0.051 Uiso 1 1 calc R U . . .
H1B H 1.5301 0.2747 1.0577 0.051 Uiso 1 1 calc R U . . .
C033 C 1.1271(11) 0.2589(10) 0.7814(7) 0.045(2) Uani 1 1 d . . . . .
H033 H 1.2136 0.2230 0.8086 0.054 Uiso 1 1 calc R U . . .
N4 N 1.0022(7) 0.6087(6) 0.8890(5) 0.0319(14) Uani 1 1 d . . . . .
C16 C 0.9548(12) 0.0803(9) 1.3446(6) 0.049(2) Uani 1 1 d . . . . .
C1 C 1.2694(5) 0.2144(5) 1.0051(3) 0.0275(10) Uani 1 1 d . . . . .
N8 N 0.3551(5) 0.8332(4) 0.9781(4) 0.0516(14) Uani 1 1 d . . . . .
H11A H 0.4392 0.8348 0.9805 0.062 Uiso 1 1 calc R U . . .
H11B H 0.2746 0.9047 0.9866 0.062 Uiso 1 1 calc R U . . .
O3 O 0.8416(4) 0.4304(4) 1.0270(3) 0.0288(9) Uani 1 1 d . . . . .
C17 C 0.9540(18) 0.0604(12) 1.4439(8) 0.102(5) Uani 1 1 d . . . . .
H17 H 0.8586 0.0932 1.4752 0.122 Uiso 1 1 calc R U . . .
O7 O 1.2186(4) 0.5601(3) 1.0309(3) 0.0339(8) Uani 1 1 d . . . . .
C045 C 1.2450(5) 0.6614(5) 1.0397(3) 0.0276(10) Uani 1 1 d . . . . .
C047 C 0.3491(5) 0.7069(5) 0.9595(4) 0.0308(10) Uani 1 1 d . . . . .
H047 H 0.3049 0.7330 0.9024 0.037 Uiso 1 1 calc R U . . .
O2 O 0.7199(4) 0.3126(3) 1.0094(2) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.6815(6) 0.9999(5) 1.0360(5) 0.0446(14) Uani 1 1 d . . . . .
H4A H 0.6891 1.0374 1.0856 0.053 Uiso 1 1 calc R U . . .
H4B H 0.7206 1.0456 0.9787 0.053 Uiso 1 1 calc R U . . .
C3 C 1.5235(5) 0.0362(5) 1.0331(5) 0.0435(14) Uani 1 1 d . . . . .
H3A H 1.4802 0.0069 1.0947 0.052 Uiso 1 1 calc R U . . .
H3B H 1.5174 -0.0183 0.9933 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9349(9) 0.4168(8) 1.3897(5) 0.0346(17) Uani 1 1 d . . . . .
C23 C 1.0299(10) 0.3528(8) 0.5416(6) 0.043(2) Uani 1 1 d . . . . .
H23 H 1.1240 0.3395 0.5097 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9190(12) 0.3889(9) 1.4928(6) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.8261 0.3972 1.5250 0.059 Uiso 1 1 calc R U . . .
C24 C 1.0477(15) 0.0117(11) 1.4945(8) 0.076(3) Uani 1 1 d . . . . .
H24 H 1.1458 -0.0224 1.4675 0.092 Uiso 1 1 calc R U . . .
N5 N 1.0103(12) -0.0195(8) 1.7870(6) 0.062(2) Uani 1 1 d . . . . .
C25 C 1.0208(18) 0.0005(11) 1.5982(8) 0.086(4) Uani 1 1 d . . . . .
C26 C 1.1541(15) -0.0429(11) 1.6363(8) 0.073(3) Uani 1 1 d . . . . .
H26 H 1.2466 -0.0624 1.6009 0.087 Uiso 1 1 calc R U . . .
C27 C 1.1334(16) -0.0535(11) 1.7307(8) 0.075(3) Uani 1 1 d . . . . .
H27 H 1.2197 -0.0903 1.7582 0.090 Uiso 1 1 calc R U . . .
O1 O 1.2445(4) 0.1250(4) 0.9772(3) 0.0366(8) Uani 1 1 d . . . . .
C29 C 0.8897(14) 0.0325(10) 1.6553(7) 0.069(3) Uani 1 1 d . . . . .
H29 H 0.7992 0.0634 1.6335 0.083 Uiso 1 1 calc R U . . .
C30 C 0.8999(14) 0.0163(10) 1.7471(7) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.8102 0.0350 1.7856 0.088 Uiso 1 1 calc R U . . .
C31 C 0.8750(10) 0.3347(10) 0.7927(7) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.7839 0.3530 0.8298 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8769(11) 0.3625(10) 0.6992(6) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.7884 0.4008 0.6738 0.058 Uiso 1 1 calc R U . . .
C33 C 1.0117(10) 0.3332(8) 0.6418(6) 0.0396(19) Uani 1 1 d . . . . .
C34 C 1.1361(12) 0.2874(11) 0.6844(7) 0.054(3) Uani 1 1 d . . . . .
H34 H 1.2275 0.2752 0.6487 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7222(5) 0.4224(5) 1.0233(3) 0.0252(10) Uani 1 1 d . . . . .
C37 C 0.5752(7) 0.5446(6) 1.0358(5) 0.0342(15) Uani 1 1 d . . . . .
H37A H 0.5917 0.6198 1.0493 0.041 Uiso 1 1 calc R U . . .
H37B H 0.5108 0.5162 1.0874 0.041 Uiso 1 1 calc R U . . .
O8 O 1.1990(4) 0.7214(4) 1.1055(3) 0.0469(10) Uani 1 1 d . . . . .
O4 O 1.1703(5) 0.3171(4) 1.0339(3) 0.0416(12) Uani 1 1 d . . . . .
O5 O 0.7328(4) 0.7578(4) 1.0418(3) 0.0504(11) Uani 1 1 d . . . . .
C35 C 0.7792(5) 0.8442(5) 1.0501(3) 0.0301(11) Uani 1 1 d . . . . .
C52 C 0.8884(9) 0.6867(8) 0.7528(6) 0.0441(19) Uani 1 1 d . . . . .
H52 H 0.8005 0.7265 0.7268 0.053 Uiso 1 1 calc R U . . .
C53 C 1.0236(11) 0.6468(8) 0.6975(6) 0.044(2) Uani 1 1 d . . . . .
C51 C 0.8853(10) 0.6674(9) 0.8444(6) 0.044(2) Uani 1 1 d . . . . .
H51 H 0.7927 0.6981 0.8794 0.053 Uiso 1 1 calc R U . . .
C54 C 1.1510(10) 0.5851(8) 0.7447(6) 0.047(2) Uani 1 1 d . . . . .
H54 H 1.2455 0.5546 0.7120 0.057 Uiso 1 1 calc R U . . .
C55 C 1.1334(10) 0.5712(9) 0.8376(6) 0.044(2) Uani 1 1 d . . . . .
H55 H 1.2179 0.5333 0.8670 0.053 Uiso 1 1 calc R U . . .
C58 C 0.9365(11) 0.7133(9) 0.5454(6) 0.049(2) Uani 1 1 d . . . . .
H58 H 0.8406 0.7351 0.5762 0.059 Uiso 1 1 calc R U . . .
C57 C 0.9522(10) 0.7315(8) 0.4459(5) 0.0406(17) Uani 1 1 d . . . . .
C56 C 1.0928(14) 0.6867(10) 0.3959(7) 0.072(3) Uani 1 1 d . . . . .
H56 H 1.1755 0.6451 0.4273 0.087 Uiso 1 1 calc R U . . .
N6 N 0.9905(12) 0.7574(9) 0.2577(5) 0.062(2) Uani 1 1 d . . . . .
C59 C 1.0431(8) 0.6696(8) 0.5969(5) 0.0436(17) Uani 1 1 d . . . . .
H59 H 1.1390 0.6515 0.5668 0.052 Uiso 1 1 calc R U . . .
C61 C 0.8401(14) 0.7793(11) 0.3969(8) 0.068(3) Uani 1 1 d . . . . .
H61 H 0.7449 0.8062 0.4291 0.082 Uiso 1 1 calc R U . . .
C60 C 1.1137(12) 0.7028(11) 0.2981(7) 0.073(3) Uani 1 1 d . . . . .
H60 H 1.2076 0.6769 0.2643 0.087 Uiso 1 1 calc R U . . .
C62 C 0.8519(15) 0.7924(11) 0.3040(8) 0.071(3) Uani 1 1 d . . . . .
H62 H 0.7690 0.8237 0.2738 0.085 Uiso 1 1 calc R U . . .
O6 O 0.9104(5) 0.8070(5) 1.0660(4) 0.0420(13) 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
Cd1 O1 2.284(3) . ?
Cd1 N1 2.331(7) . ?
Cd1 N2 2.332(7) . ?
Cd1 O1W 2.347(5) . ?
Cd1 O3 2.356(4) . ?
Cd1 O2 2.453(3) . ?
Cd1 C36 2.756(4) . ?
Cd2 N3 2.245(7) . ?
Cd2 N4 2.259(7) . ?
Cd2 O7 2.341(3) . ?
Cd2 O5 2.468(4) . ?
Cd2 O3 2.486(4) . ?
Cd2 O6 2.488(5) . ?
Cd2 O4 2.565(4) . ?
N1 C12 1.326(12) . ?
N1 C11 1.365(12) . ?
N3 C19 1.284(12) . ?
N3 C20 1.358(13) . ?
C19 C18 1.395(14) . ?
C2 C1 1.485(7) . ?
C2 N7 1.509(8) . ?
C2 C3 1.512(7) . ?
C11 C15 1.366(13) . ?
C12 C14 1.426(14) . ?
C15 C16 1.324(14) . ?
C21 C20 1.377(14) . ?
C21 C13 1.393(12) . ?
C18 C13 1.354(13) . ?
C025 C047 1.492(6) . ?
C025 C37 1.542(8) . ?
C14 C16 1.393(15) . ?
N2 C033 1.310(13) . ?
N2 C31 1.357(12) . ?
C033 C34 1.409(14) . ?
N4 C51 1.316(11) . ?
N4 C55 1.326(11) . ?
C16 C17 1.459(14) . ?
C1 O4 1.235(6) . ?
C1 O1 1.277(6) . ?
N8 C047 1.488(6) . ?
O3 C36 1.252(6) . ?
C17 C24 1.200(16) . ?
O7 C045 1.272(6) . ?
C045 O8 1.223(6) . ?
C045 C047 1.539(7) 1_655 ?
C047 C045 1.539(7) 1_455 ?
O2 C36 1.265(6) . ?
C4 C3 1.472(7) 1_465 ?
C4 C35 1.528(7) . ?
C3 C4 1.472(7) 1_645 ?
C13 C22 1.496(12) . ?
C23 C22 1.335(10) 1_554 ?
C23 C33 1.455(13) . ?
C22 C23 1.335(10) 1_556 ?
C24 C25 1.513(16) . ?
N5 C30 1.247(14) . ?
N5 C27 1.302(16) . ?
C25 C29 1.364(18) . ?
C25 C26 1.419(17) . ?
C26 C27 1.379(15) . ?
C29 C30 1.375(14) . ?
C31 C32 1.365(14) . ?
C32 C33 1.394(14) . ?
C33 C34 1.374(13) . ?
C36 C37 1.518(7) . ?
O5 C35 1.247(6) . ?
C35 O6 1.264(7) . ?
C52 C51 1.341(12) . ?
C52 C53 1.383(12) . ?
C53 C54 1.423(12) . ?
C53 C59 1.458(11) . ?
C54 C55 1.353(13) . ?
C58 C59 1.313(12) . ?
C58 C57 1.448(10) . ?
C57 C61 1.327(13) . ?
C57 C56 1.390(14) . ?
C56 C60 1.422(13) . ?
N6 C60 1.334(13) . ?
N6 C62 1.352(15) . ?
C61 C62 1.360(15) . ?

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
O1 Cd1 N1 92.9(2) . . ?
O1 Cd1 N2 89.3(2) . . ?
N1 Cd1 N2 175.7(3) . . ?
O1 Cd1 O1W 84.32(15) . . ?
N1 Cd1 O1W 92.11(19) . . ?
N2 Cd1 O1W 84.4(2) . . ?
O1 Cd1 O3 121.54(13) . . ?
N1 Cd1 O3 87.75(19) . . ?
N2 Cd1 O3 94.2(2) . . ?
O1W Cd1 O3 154.12(15) . . ?
O1 Cd1 O2 175.54(12) . . ?
N1 Cd1 O2 88.4(2) . . ?
N2 Cd1 O2 89.6(2) . . ?
O1W Cd1 O2 99.89(15) . . ?
O3 Cd1 O2 54.24(12) . . ?
O1 Cd1 C36 148.41(14) . . ?
N1 Cd1 C36 88.6(2) . . ?
N2 Cd1 C36 91.5(2) . . ?
O1W Cd1 C36 127.19(16) . . ?
O3 Cd1 C36 26.94(13) . . ?
O2 Cd1 C36 27.32(13) . . ?
N3 Cd2 N4 168.5(2) . . ?
N3 Cd2 O7 96.6(2) . . ?
N4 Cd2 O7 87.5(2) . . ?
N3 Cd2 O5 97.5(2) . . ?
N4 Cd2 O5 87.4(2) . . ?
O7 Cd2 O5 132.40(12) . . ?
N3 Cd2 O3 88.4(2) . . ?
N4 Cd2 O3 81.94(19) . . ?
O7 Cd2 O3 142.85(13) . . ?
O5 Cd2 O3 82.78(13) . . ?
N3 Cd2 O6 93.6(2) . . ?
N4 Cd2 O6 97.6(2) . . ?
O7 Cd2 O6 81.54(14) . . ?
O5 Cd2 O6 52.41(14) . . ?
O3 Cd2 O6 135.05(15) . . ?
N3 Cd2 O4 84.1(2) . . ?
N4 Cd2 O4 87.12(19) . . ?
O7 Cd2 O4 70.82(13) . . ?
O5 Cd2 O4 155.82(14) . . ?
O3 Cd2 O4 73.14(15) . . ?
O6 Cd2 O4 151.75(15) . . ?
C12 N1 C11 118.1(8) . . ?
C12 N1 Cd1 118.3(7) . . ?
C11 N1 Cd1 121.6(6) . . ?
C19 N3 C20 116.5(8) . . ?
C19 N3 Cd2 121.4(7) . . ?
C20 N3 Cd2 121.4(6) . . ?
N3 C19 C18 125.3(10) . . ?
C1 C2 N7 109.8(5) . . ?
C1 C2 C3 113.4(5) . . ?
N7 C2 C3 110.3(5) . . ?
N1 C11 C15 122.2(9) . . ?
N1 C12 C14 119.8(10) . . ?
C16 C15 C11 122.3(10) . . ?
C20 C21 C13 119.8(10) . . ?
C13 C18 C19 118.8(9) . . ?
C047 C025 C37 111.6(4) . . ?
C16 C14 C12 121.0(9) . . ?
C033 N2 C31 118.1(8) . . ?
C033 N2 Cd1 120.3(6) . . ?
C31 N2 Cd1 121.1(7) . . ?
N3 C20 C21 122.0(9) . . ?
N2 C033 C34 121.5(9) . . ?
C51 N4 C55 116.3(8) . . ?
C51 N4 Cd2 121.6(6) . . ?
C55 N4 Cd2 122.0(6) . . ?
C15 C16 C14 116.5(9) . . ?
C15 C16 C17 124.9(11) . . ?
C14 C16 C17 118.6(10) . . ?
O4 C1 O1 123.5(4) . . ?
O4 C1 C2 121.3(5) . . ?
O1 C1 C2 115.2(4) . . ?
C36 O3 Cd1 94.6(3) . . ?
C36 O3 Cd2 150.4(3) . . ?
Cd1 O3 Cd2 114.85(16) . . ?
C24 C17 C16 134.9(16) . . ?
C045 O7 Cd2 123.7(3) . . ?
O8 C045 O7 126.4(5) . . ?
O8 C045 C047 118.6(4) . 1_655 ?
O7 C045 C047 114.9(4) . 1_655 ?
N8 C047 C025 111.2(4) . . ?
N8 C047 C045 106.9(4) . 1_455 ?
C025 C047 C045 113.5(4) . 1_455 ?
C36 O2 Cd1 89.8(3) . . ?
C3 C4 C35 115.6(4) 1_465 . ?
C4 C3 C2 117.7(5) 1_645 . ?
C18 C13 C21 117.3(8) . . ?
C18 C13 C22 122.6(8) . . ?
C21 C13 C22 120.0(8) . . ?
C22 C23 C33 123.7(7) 1_554 . ?
C23 C22 C13 124.0(7) 1_556 . ?
C17 C24 C25 126.0(15) . . ?
C30 N5 C27 112.0(10) . . ?
C29 C25 C26 118.9(11) . . ?
C29 C25 C24 129.0(13) . . ?
C26 C25 C24 112.1(13) . . ?
C27 C26 C25 113.5(13) . . ?
N5 C27 C26 129.3(13) . . ?
C1 O1 Cd1 103.7(3) . . ?
C25 C29 C30 115.7(11) . . ?
N5 C30 C29 130.3(12) . . ?
N2 C31 C32 123.1(10) . . ?
C31 C32 C33 119.9(9) . . ?
C34 C33 C32 116.3(9) . . ?
C34 C33 C23 118.2(9) . . ?
C32 C33 C23 125.5(8) . . ?
C33 C34 C033 120.9(9) . . ?
O3 C36 O2 121.3(4) . . ?
O3 C36 C37 120.8(5) . . ?
O2 C36 C37 117.9(4) . . ?
O3 C36 Cd1 58.4(3) . . ?
O2 C36 Cd1 62.9(2) . . ?
C37 C36 Cd1 177.7(4) . . ?
C36 C37 C025 109.8(5) . . ?
C1 O4 Cd2 163.2(4) . . ?
C35 O5 Cd2 93.5(3) . . ?
O5 C35 O6 121.3(5) . . ?
O5 C35 C4 120.9(4) . . ?
O6 C35 C4 117.7(5) . . ?
C51 C52 C53 119.5(8) . . ?
C52 C53 C54 115.6(8) . . ?
C52 C53 C59 125.1(8) . . ?
C54 C53 C59 119.2(8) . . ?
N4 C51 C52 125.5(9) . . ?
C55 C54 C53 119.5(8) . . ?
N4 C55 C54 123.6(8) . . ?
C59 C58 C57 127.0(9) . . ?
C61 C57 C56 115.4(9) . . ?
C61 C57 C58 124.6(9) . . ?
C56 C57 C58 119.8(9) . . ?
C57 C56 C60 121.8(10) . . ?
C60 N6 C62 124.2(9) . . ?
C58 C59 C53 125.4(7) . . ?
C57 C61 C62 125.8(12) . . ?
N6 C60 C56 116.0(10) . . ?
N6 C62 C61 116.4(11) . . ?
C35 O6 Cd2 92.2(4) . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.110

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method Solvothermal
_chemical_compound_source        'Amino acid'
