# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_JLNU-4
_database_code_depnum_ccdc_archive 'CCDC 1588369'
_audit_update_record             
;
2017-11-30 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 Cd2 N3 O11'
_chemical_formula_weight         698.15

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   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   14.3590(9)
_cell_length_b                   14.4350(10)
_cell_length_c                   22.6110(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6970(11)
_cell_angle_gamma                90.00
_cell_volume                     4632.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4480
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.788
_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         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25012
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.07
_reflns_number_total             9129
_reflns_number_gt                6177
_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.
;

_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)+(0.1680P)²+10.5999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9129
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2803
_refine_ls_wR_factor_gt          0.2538
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.005
_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 0.6262(6) 0.3917(7) 0.2092(4) 0.044(2) Uani 1 1 d . . .
C2 C 0.5596(6) 0.4574(7) 0.1723(4) 0.045(2) Uani 1 1 d . . .
C3 C 0.5005(6) 0.5117(7) 0.2002(4) 0.047(2) Uani 1 1 d . . .
H3 H 0.5037 0.5094 0.2416 0.056 Uiso 1 1 calc R . .
C4 C 0.4351(7) 0.5710(7) 0.1661(4) 0.049(2) Uani 1 1 d . . .
C5 C 0.4320(7) 0.5757(8) 0.1056(4) 0.058(3) Uani 1 1 d . . .
H5 H 0.3896 0.6156 0.0832 0.070 Uiso 1 1 calc R . .
C6 C 0.4918(7) 0.5212(8) 0.0769(4) 0.059(3) Uani 1 1 d . . .
C7 C 0.5576(7) 0.4629(7) 0.1108(4) 0.051(2) Uani 1 1 d . . .
H7 H 0.5995 0.4283 0.0922 0.061 Uiso 1 1 calc R . .
C8 C 0.3690(7) 0.6318(7) 0.1954(5) 0.048(2) Uani 1 1 d . . .
C9 C 0.8962(6) 0.3973(7) 0.2867(4) 0.046(2) Uani 1 1 d . . .
C10 C 0.9610(6) 0.4611(6) 0.3261(4) 0.041(2) Uani 1 1 d . . .
C11 C 0.9615(7) 0.4592(7) 0.3878(4) 0.048(2) Uani 1 1 d . . .
H11 H 0.9246 0.4167 0.4047 0.058 Uiso 1 1 calc R . .
C12 C 1.0188(7) 0.5228(8) 0.4243(4) 0.059(3) Uani 1 1 d . . .
C13 C 1.0722(8) 0.5849(8) 0.3999(5) 0.059(3) Uani 1 1 d . . .
H13 H 1.1081 0.6276 0.4243 0.070 Uiso 1 1 calc R . .
C14 C 1.0738(7) 0.5854(7) 0.3378(5) 0.051(2) Uani 1 1 d . . .
C15 C 1.0167(6) 0.5234(6) 0.3013(4) 0.043(2) Uani 1 1 d . . .
H15 H 1.0163 0.5241 0.2602 0.052 Uiso 1 1 calc R . .
C17 C 0.8639(7) 0.1542(7) 0.1895(7) 0.062(3) Uani 1 1 d . . .
C18 C 0.6286(14) 0.2249(15) 0.0442(11) 0.142(8) Uani 1 1 d U . .
H18A H 0.6123 0.1692 0.0218 0.213 Uiso 1 1 calc R . .
H18B H 0.5767 0.2675 0.0375 0.213 Uiso 1 1 calc R . .
H18C H 0.6423 0.2104 0.0860 0.213 Uiso 1 1 calc R . .
C19 C 0.7090(15) 0.1516(12) -0.0557(9) 0.126(7) Uani 1 1 d . . .
H19A H 0.7475 0.1388 -0.0859 0.189 Uiso 1 1 calc R . .
H19B H 0.6457 0.1645 -0.0743 0.189 Uiso 1 1 calc R . .
H19C H 0.7090 0.0988 -0.0299 0.189 Uiso 1 1 calc R . .
C20 C 0.8391(14) 0.2761(15) -0.0381(10) 0.132(8) Uani 1 1 d . . .
H20A H 0.8567 0.2427 -0.0714 0.198 Uiso 1 1 calc R . .
H20B H 0.8890 0.2724 -0.0048 0.198 Uiso 1 1 calc R . .
H20C H 0.8278 0.3399 -0.0490 0.198 Uiso 1 1 calc R . .
C21 C 0.7194(12) 0.2710(11) 0.0227(7) 0.091(4) Uani 1 1 d U . .
N1 N 0.4850(7) 0.5329(8) 0.0144(4) 0.078(3) Uani 1 1 d . . .
N2 N 0.7472(16) 0.2327(11) -0.0202(7) 0.154(9) Uani 1 1 d . . .
N3 N 1.0267(7) 0.5239(8) 0.4886(4) 0.072(3) Uani 1 1 d . . .
O1 O 0.6845(4) 0.3465(4) 0.1820(3) 0.0447(15) Uani 1 1 d . . .
O2 O 0.6213(5) 0.3791(6) 0.2615(3) 0.065(2) Uani 1 1 d . . .
O3 O 0.6203(5) 0.1350(5) 0.2481(3) 0.0563(18) Uani 1 1 d . . .
O4 O 0.6900(5) 0.1776(5) 0.3371(3) 0.0556(18) Uani 1 1 d . . .
O5 O 0.8488(5) 0.3413(5) 0.3126(3) 0.0542(17) Uani 1 1 d . . .
O6 O 0.8971(6) 0.4010(6) 0.2324(3) 0.072(2) Uani 1 1 d . . .
O7 O 0.8550(6) 0.1448(6) 0.2425(5) 0.078(3) Uani 1 1 d . . .
O8 O 0.8237(6) 0.2130(6) 0.1556(5) 0.097(3) Uani 1 1 d . . .
O9 O 0.7980(13) 0.5229(8) 0.1244(7) 0.175(7) Uani 1 1 d . . .
O10 O 0.7461(7) 0.3425(6) 0.0480(4) 0.081(3) Uani 1 1 d . . .
O11 O 0.9603(12) 0.3877(14) 0.1075(6) 0.202(9) Uani 1 1 d . . .
Cd1 Cd 0.74400(4) 0.24989(4) 0.25952(3) 0.0316(2) Uani 1 1 d . . .
Cd2 Cd 0.81969(5) 0.37116(5) 0.14053(3) 0.0493(3) Uani 1 1 d . . .


_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 O2 1.208(11) . ?
C1 O1 1.291(10) . ?
C1 C2 1.506(12) . ?
C2 C3 1.377(11) . ?
C2 C7 1.389(12) . ?
C3 C4 1.412(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(13) . ?
C4 C8 1.517(11) . ?
C5 C6 1.394(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(13) . ?
C6 N1 1.413(13) . ?
C7 H7 0.9300 . ?
C8 O4 1.228(12) 2_655 ?
C8 O3 1.265(11) 2_655 ?
C8 Cd1 2.661(8) 2_655 ?
C9 O6 1.233(11) . ?
C9 O5 1.256(11) . ?
C9 C10 1.502(12) . ?
C10 C15 1.376(12) . ?
C10 C11 1.395(12) . ?
C11 C12 1.413(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.351(15) . ?
C12 N3 1.440(12) . ?
C13 C14 1.408(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(13) . ?
C14 C17 1.528(13) 2_755 ?
C15 H15 0.9300 . ?
C17 O8 1.227(15) . ?
C17 O7 1.232(15) . ?
C17 C14 1.528(13) 2_745 ?
C18 C21 1.60(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N2 1.48(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.57(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O10 1.213(17) . ?
C21 N2 1.23(2) . ?
N1 N1 1.262(18) 3_665 ?
N3 N3 1.204(18) 3_766 ?
O1 Cd1 2.301(6) . ?
O1 Cd2 2.307(6) . ?
O2 Cd1 2.570(7) . ?
O3 C8 1.265(11) 2_645 ?
O3 Cd1 2.415(6) . ?
O4 C8 1.228(12) 2_645 ?
O4 Cd1 2.276(6) . ?
O5 Cd1 2.213(6) . ?
O6 Cd2 2.244(7) . ?
O7 Cd1 2.276(7) . ?
O8 Cd2 2.308(9) . ?
O9 Cd2 2.235(12) . ?
O10 Cd2 2.235(8) . ?
O11 Cd2 2.269(13) . ?
Cd1 C8 2.661(8) 2_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 121.9(8) . . ?
O2 C1 C2 120.8(8) . . ?
O1 C1 C2 117.2(8) . . ?
C3 C2 C7 120.3(8) . . ?
C3 C2 C1 119.2(8) . . ?
C7 C2 C1 120.5(8) . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 C8 118.9(9) . . ?
C3 C4 C8 121.3(9) . . ?
C4 C5 C6 120.6(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 N1 116.3(8) . . ?
C7 C6 N1 123.8(8) . . ?
C2 C7 C6 119.5(8) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O4 C8 O3 123.5(8) 2_655 2_655 ?
O4 C8 C4 118.0(9) 2_655 . ?
O3 C8 C4 118.4(9) 2_655 . ?
O4 C8 Cd1 58.6(5) 2_655 2_655 ?
O3 C8 Cd1 65.0(4) 2_655 2_655 ?
C4 C8 Cd1 175.1(7) . 2_655 ?
O6 C9 O5 125.4(9) . . ?
O6 C9 C10 117.7(8) . . ?
O5 C9 C10 116.8(8) . . ?
C15 C10 C11 120.3(8) . . ?
C15 C10 C9 120.4(8) . . ?
C11 C10 C9 119.3(8) . . ?
C10 C11 C12 119.1(9) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.5(9) . . ?
C13 C12 N3 116.3(9) . . ?
C11 C12 N3 123.2(10) . . ?
C12 C13 C14 120.5(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 C17 120.4(10) . 2_755 ?
C13 C14 C17 120.3(10) . 2_755 ?
C10 C15 C14 120.3(9) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O8 C17 O7 125.2(11) . . ?
O8 C17 C14 116.5(13) . 2_745 ?
O7 C17 C14 118.2(10) . 2_745 ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 N2 129(2) . . ?
O10 C21 C18 115.1(15) . . ?
N2 C21 C18 115.2(19) . . ?
N1 N1 C6 116.6(12) 3_665 . ?
C21 N2 C19 130(2) . . ?
C21 N2 C20 114.1(19) . . ?
C19 N2 C20 115.8(18) . . ?
N3 N3 C12 118.0(11) 3_766 . ?
C1 O1 Cd1 97.8(5) . . ?
C1 O1 Cd2 139.7(6) . . ?
Cd1 O1 Cd2 99.5(2) . . ?
C1 O2 Cd1 87.2(5) . . ?
C8 O3 Cd1 86.7(5) 2_645 . ?
C8 O4 Cd1 94.0(6) 2_645 . ?
C9 O5 Cd1 120.2(6) . . ?
C9 O6 Cd2 146.7(7) . . ?
C17 O7 Cd1 105.6(7) . . ?
C17 O8 Cd2 140.8(8) . . ?
C21 O10 Cd2 132.0(10) . . ?
O5 Cd1 O4 98.0(2) . . ?
O5 Cd1 O7 93.0(3) . . ?
O4 Cd1 O7 98.9(3) . . ?
O5 Cd1 O1 101.3(3) . . ?
O4 Cd1 O1 137.3(2) . . ?
O7 Cd1 O1 117.6(3) . . ?
O5 Cd1 O3 153.7(2) . . ?
O4 Cd1 O3 55.7(2) . . ?
O7 Cd1 O3 92.7(3) . . ?
O1 Cd1 O3 98.7(2) . . ?
O5 Cd1 O2 88.3(3) . . ?
O4 Cd1 O2 90.3(3) . . ?
O7 Cd1 O2 170.5(3) . . ?
O1 Cd1 O2 52.9(2) . . ?
O3 Cd1 O2 90.3(3) . . ?
O5 Cd1 C8 125.3(3) . 2_645 ?
O4 Cd1 C8 27.4(3) . 2_645 ?
O7 Cd1 C8 96.9(3) . 2_645 ?
O1 Cd1 C8 120.2(3) . 2_645 ?
O3 Cd1 C8 28.3(3) . 2_645 ?
O2 Cd1 C8 89.9(3) . 2_645 ?
O9 Cd2 O10 89.6(5) . . ?
O9 Cd2 O6 90.0(5) . . ?
O10 Cd2 O6 178.4(3) . . ?
O9 Cd2 O11 87.2(7) . . ?
O10 Cd2 O11 91.7(5) . . ?
O6 Cd2 O11 86.7(4) . . ?
O9 Cd2 O8 173.5(5) . . ?
O10 Cd2 O8 87.3(3) . . ?
O6 Cd2 O8 93.2(3) . . ?
O11 Cd2 O8 98.6(6) . . ?
O9 Cd2 O1 96.5(5) . . ?
O10 Cd2 O1 92.5(3) . . ?
O6 Cd2 O1 89.0(3) . . ?
O11 Cd2 O1 174.4(5) . . ?
O8 Cd2 O1 77.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 7.9(15) . . . . ?
O1 C1 C2 C3 -175.6(9) . . . . ?
O2 C1 C2 C7 -171.9(10) . . . . ?
O1 C1 C2 C7 4.5(14) . . . . ?
C7 C2 C3 C4 2.3(16) . . . . ?
C1 C2 C3 C4 -177.5(9) . . . . ?
C2 C3 C4 C5 -1.4(16) . . . . ?
C2 C3 C4 C8 -180.0(9) . . . . ?
C3 C4 C5 C6 1.1(18) . . . . ?
C8 C4 C5 C6 179.7(11) . . . . ?
C4 C5 C6 C7 -1.8(19) . . . . ?
C4 C5 C6 N1 -178.4(12) . . . . ?
C3 C2 C7 C6 -3.0(17) . . . . ?
C1 C2 C7 C6 176.9(10) . . . . ?
C5 C6 C7 C2 2.7(18) . . . . ?
N1 C6 C7 C2 179.0(11) . . . . ?
C5 C4 C8 O4 5.6(15) . . . 2_655 ?
C3 C4 C8 O4 -175.8(10) . . . 2_655 ?
C5 C4 C8 O3 -172.0(10) . . . 2_655 ?
C3 C4 C8 O3 6.6(15) . . . 2_655 ?
C5 C4 C8 Cd1 -40(9) . . . 2_655 ?
C3 C4 C8 Cd1 139(8) . . . 2_655 ?
O6 C9 C10 C15 2.1(14) . . . . ?
O5 C9 C10 C15 178.8(9) . . . . ?
O6 C9 C10 C11 179.6(10) . . . . ?
O5 C9 C10 C11 -3.7(14) . . . . ?
C15 C10 C11 C12 0.9(15) . . . . ?
C9 C10 C11 C12 -176.6(9) . . . . ?
C10 C11 C12 C13 0.2(17) . . . . ?
C10 C11 C12 N3 -177.6(10) . . . . ?
C11 C12 C13 C14 -1.9(18) . . . . ?
N3 C12 C13 C14 176.0(11) . . . . ?
C12 C13 C14 C15 2.5(17) . . . . ?
C12 C13 C14 C17 -178.5(10) . . . 2_755 ?
C11 C10 C15 C14 -0.3(14) . . . . ?
C9 C10 C15 C14 177.2(9) . . . . ?
C13 C14 C15 C10 -1.3(15) . . . . ?
C17 C14 C15 C10 179.6(9) 2_755 . . . ?
C5 C6 N1 N1 -158.8(15) . . . 3_665 ?
C7 C6 N1 N1 25(2) . . . 3_665 ?
O10 C21 N2 C19 -172.5(16) . . . . ?
C18 C21 N2 C19 1(3) . . . . ?
O10 C21 N2 C20 10(3) . . . . ?
C18 C21 N2 C20 -177.0(14) . . . . ?
C13 C12 N3 N3 172.7(16) . . . 3_766 ?
C11 C12 N3 N3 -9(2) . . . 3_766 ?
O2 C1 O1 Cd1 4.1(11) . . . . ?
C2 C1 O1 Cd1 -172.3(7) . . . . ?
O2 C1 O1 Cd2 -110.7(11) . . . . ?
C2 C1 O1 Cd2 72.9(11) . . . . ?
O1 C1 O2 Cd1 -3.6(9) . . . . ?
C2 C1 O2 Cd1 172.6(9) . . . . ?
O6 C9 O5 Cd1 -7.6(14) . . . . ?
C10 C9 O5 Cd1 176.0(6) . . . . ?
O5 C9 O6 Cd2 25(2) . . . . ?
C10 C9 O6 Cd2 -158.9(10) . . . . ?
O8 C17 O7 Cd1 3.9(14) . . . . ?
C14 C17 O7 Cd1 -173.3(7) 2_745 . . . ?
O7 C17 O8 Cd2 67.5(19) . . . . ?
C14 C17 O8 Cd2 -115.2(14) 2_745 . . . ?
N2 C21 O10 Cd2 -113.8(19) . . . . ?
C18 C21 O10 Cd2 72.8(18) . . . . ?
C9 O5 Cd1 O4 -178.6(8) . . . . ?
C9 O5 Cd1 O7 82.1(8) . . . . ?
C9 O5 Cd1 O1 -36.9(8) . . . . ?
C9 O5 Cd1 O3 -175.6(7) . . . . ?
C9 O5 Cd1 O2 -88.5(8) . . . . ?
C9 O5 Cd1 C8 -177.2(7) . . . 2_645 ?
C8 O4 Cd1 O5 177.6(6) 2_645 . . . ?
C8 O4 Cd1 O7 -88.0(7) 2_645 . . . ?
C8 O4 Cd1 O1 61.4(7) 2_645 . . . ?
C8 O4 Cd1 O3 -0.8(6) 2_645 . . . ?
C8 O4 Cd1 O2 89.3(6) 2_645 . . . ?
C17 O7 Cd1 O5 -107.3(7) . . . . ?
C17 O7 Cd1 O4 154.2(7) . . . . ?
C17 O7 Cd1 O1 -2.9(8) . . . . ?
C17 O7 Cd1 O3 98.5(7) . . . . ?
C17 O7 Cd1 O2 -10(2) . . . . ?
C17 O7 Cd1 C8 126.6(7) . . . 2_645 ?
C1 O1 Cd1 O5 -81.1(6) . . . . ?
Cd2 O1 Cd1 O5 62.3(3) . . . . ?
C1 O1 Cd1 O4 33.9(7) . . . . ?
Cd2 O1 Cd1 O4 177.4(3) . . . . ?
C1 O1 Cd1 O7 179.4(5) . . . . ?
Cd2 O1 Cd1 O7 -37.2(4) . . . . ?
C1 O1 Cd1 O3 81.7(6) . . . . ?
Cd2 O1 Cd1 O3 -134.9(2) . . . . ?
C1 O1 Cd1 O2 -2.0(5) . . . . ?
Cd2 O1 Cd1 O2 141.4(4) . . . . ?
C1 O1 Cd1 C8 61.8(6) . . . 2_645 ?
Cd2 O1 Cd1 C8 -154.7(3) . . . 2_645 ?
C8 O3 Cd1 O5 -2.7(10) 2_645 . . . ?
C8 O3 Cd1 O4 0.8(6) 2_645 . . . ?
C8 O3 Cd1 O7 99.7(6) 2_645 . . . ?
C8 O3 Cd1 O1 -141.8(6) 2_645 . . . ?
C8 O3 Cd1 O2 -89.3(6) 2_645 . . . ?
C1 O2 Cd1 O5 107.7(6) . . . . ?
C1 O2 Cd1 O4 -154.3(6) . . . . ?
C1 O2 Cd1 O7 10(2) . . . . ?
C1 O2 Cd1 O1 2.2(6) . . . . ?
C1 O2 Cd1 O3 -98.6(6) . . . . ?
C1 O2 Cd1 C8 -126.9(6) . . . 2_645 ?
C21 O10 Cd2 O9 -171.2(16) . . . . ?
C21 O10 Cd2 O6 110(12) . . . . ?
C21 O10 Cd2 O11 101.5(16) . . . . ?
C21 O10 Cd2 O8 3.0(15) . . . . ?
C21 O10 Cd2 O1 -74.8(15) . . . . ?
C9 O6 Cd2 O9 109.5(15) . . . . ?
C9 O6 Cd2 O10 -172(12) . . . . ?
C9 O6 Cd2 O11 -163.3(16) . . . . ?
C9 O6 Cd2 O8 -64.8(15) . . . . ?
C9 O6 Cd2 O1 13.0(15) . . . . ?
C17 O8 Cd2 O9 -135(4) . . . . ?
C17 O8 Cd2 O10 163.1(15) . . . . ?
C17 O8 Cd2 O6 -15.4(15) . . . . ?
C17 O8 Cd2 O11 71.8(16) . . . . ?
C17 O8 Cd2 O1 -103.7(15) . . . . ?
C1 O1 Cd2 O9 -23.6(10) . . . . ?
Cd1 O1 Cd2 O9 -137.9(4) . . . . ?
C1 O1 Cd2 O10 -113.5(9) . . . . ?
Cd1 O1 Cd2 O10 132.2(3) . . . . ?
C1 O1 Cd2 O6 66.3(9) . . . . ?
Cd1 O1 Cd2 O6 -47.9(3) . . . . ?
C1 O1 Cd2 O11 108(5) . . . . ?
Cd1 O1 Cd2 O11 -7(5) . . . . ?
C1 O1 Cd2 O8 159.8(9) . . . . ?
Cd1 O1 Cd2 O8 45.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.260

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.003 0.486 2597 787 ' '
_platon_squeeze_details          
;
;
