# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2332178'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Poly[(mu-6-aminopyridine-2-carboxylato-k2N,kO:kN)(mu-6-aminopyridine-2-carboxylato-k2N,kO:kO)cadmium(II)]
_chemical_formula_moiety         '2(C6 H5 Cd0.5 N2 O2)'
_chemical_formula_sum            'C12 H10 Cd N4 O4'
_chemical_formula_weight         386.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9686(6)
_cell_length_b                   7.9856(6)
_cell_length_c                   19.9322(18)
_cell_angle_alpha                98.017(7)
_cell_angle_beta                 99.021(7)
_cell_angle_gamma                93.425(6)
_cell_volume                     1236.11(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.3370
_cell_measurement_theta_min      4.4750
_shelx_estimated_absorpt_T_max   0.277
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    14.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     0.225
_exptl_crystal_colour_modifier   0.183
_exptl_crystal_colour_primary    0.117
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 3 -2 0.0349
0 1 0 0.0894
-2 2 1 0.1316
-1 1 5 0.0883
1 -1 5 0.0777
0 0 1 0.0789
0 -1 0 0.0901
4 -3 -2 0.0773
-5 -1 2 0.1326
-1 2 -5 0.0860
0 0 -1 0.0384
0 1 -5 0.0334

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.075
_diffrn_reflns_theta_min         4.544
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  -6.00   1.00    1.00    --  -41.88  57.00  60.00   55
  2  ω     -4.00  31.00   1.00    1.00    --  -41.88  57.00  60.00   35
  3  ω    -97.00 -44.00   1.00    1.00    --  -41.88 125.00 120.00   53
  4  ω   -109.00 -14.00   1.00    1.00    --  -41.88 -57.00 -90.00   95
  5  ω   -121.00  -3.00   1.00    1.00    --  -41.88 -19.00 120.00  118
  6  ω     36.00 113.00   1.00    4.00    --  109.18-125.00  60.00   77
  7  ω     41.00  68.00   1.00    4.00    --  109.18 -45.00 -60.00   27
  8  ω     84.00 147.00   1.00    4.00    --  109.18  45.00-150.00   63
  9  ω    107.00 135.00   1.00    4.00    --  109.18 -77.00-150.00   28
 10  ω     52.00  77.00   1.00    4.00    --  109.18 -45.00 -30.00   25
 11  ω     42.00  69.00   1.00    4.00    --  109.18 -30.00-180.00   27
 12  ω     82.00 117.00   1.00    4.00    --  109.18-125.00-120.00   35
 13  ω     34.00 137.00   1.00    4.00    --  109.18 -77.00  60.00  103
 14  ω     34.00  69.00   1.00    4.00    --  109.18 -30.00-150.00   35
 15  ω     82.00 158.00   1.00    4.00    --  109.18  30.00-180.00   76
 16  ω     34.00  61.00   1.00    4.00    --  109.18 -30.00   0.00   27
 17  ω     39.00  66.00   1.00    4.00    --  109.18 -30.00  60.00   27
 18  ω     44.00 105.00   1.00    4.00    --  109.18 -94.00 -90.00   61
 19  ω     35.00  62.00   1.00    4.00    --  109.18 -30.00-120.00   27
 20  ω     37.00  69.00   1.00    4.00    --  109.18 -77.00-150.00   32
 21  ω    133.00 158.00   1.00    4.00    --  109.18  30.00 120.00   25
 22  ω     95.00 138.00   1.00    4.00    --  109.18  45.00 -30.00   43
 23  ω     81.00 120.00   1.00    4.00    --  109.18  30.00 120.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5227
_reflns_number_total             5624
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         7.174
_refine_diff_density_min         -3.237
_refine_diff_density_rms         0.434
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     658
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.1034
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1944P)²+38.3487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.2882
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.418(3)
 0.582(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(Cd2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1C) \\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(N61C) \\sim Ueq, Uanis(C5C)
\\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(C2C) \\sim Ueq,
Uanis(C21C) \\sim Ueq, Uanis(O1C) \\sim Ueq, Uanis(O2C) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Riding coordinates:
 N61B(H61C,H61D)
5.b Secondary CH2 refined with riding coordinates:
 N61A(H61A,H61B), N61C(H61G,H61H)
5.c Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C3C(H3C), C5A(H5A), C3B(H3B), C3A(H3A), C4A(H4A), C00Z(H00Z),
 C5C(H5C), C4D(H4D), C3D(H3D), C4B(H4B), C5D(H5D)
5.d X=CH2 refined with riding coordinates:
 N61D(H61E,H61F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.19750(14) 0.29207(15) 0.50917(6) 0.0188(4) Uani 1 1 d . . . . .
Cd2 Cd 1.20823(15) 0.80330(14) 0.98588(6) 0.0196(4) Uani 1 1 d . U . . .
O1A O 0.4547(16) 0.3966(17) 0.5619(7) 0.0222(12) Uani 1 1 d . U . . .
O1C O 1.1004(17) 0.5425(16) 0.9359(6) 0.0209(12) Uani 1 1 d . U . . .
O2B O -0.1909(16) -0.0845(16) 0.4070(7) 0.0204(12) Uani 1 1 d . U . . .
O1D O 1.3489(18) 1.0585(16) 1.0366(6) 0.0228(12) Uani 1 1 d . U . . .
N61D N 1.343(2) 0.447(2) 1.0473(8) 0.0231(16) Uani 1 1 d . U . . .
H61E H 1.266823 0.460550 1.011924 0.028 Uiso 1 1 calc R U . . .
H61F H 1.357719 0.345442 1.058101 0.028 Uiso 1 1 calc R U . . .
O1B O -0.0651(16) 0.1638(15) 0.4640(7) 0.0200(12) Uani 1 1 d . U . . .
O2C O 0.9241(17) 0.4055(17) 0.8456(6) 0.0223(14) Uani 1 1 d . U . . .
N61A N -0.1462(18) 0.486(2) 0.5670(8) 0.0215(13) Uani 1 1 d . U . . .
H61A H -0.234898 0.474208 0.590151 0.026 Uiso 1 1 calc R U . . .
H61B H -0.137045 0.384455 0.541346 0.026 Uiso 1 1 calc R U . . .
N61B N 0.5349(19) 0.1464(19) 0.4431(8) 0.0208(15) Uani 1 1 d . U . . .
H61C H 0.626659 0.090676 0.441700 0.025 Uiso 1 1 d R U . . .
H61D H 0.544989 0.212436 0.482940 0.025 Uiso 1 1 d R U . . .
O2A O 0.6061(16) 0.5498(17) 0.6557(7) 0.0231(15) Uani 1 1 d . U . . .
C5B C 0.396(2) -0.087(2) 0.3547(10) 0.0211(12) Uani 1 1 d . U . . .
H5B H 0.502174 -0.113650 0.342221 0.025 Uiso 1 1 calc R U . . .
N1A N 0.1528(19) 0.490(2) 0.5988(8) 0.0219(11) Uani 1 1 d . U . . .
O2D O 1.6023(18) 1.1616(16) 1.0962(6) 0.0230(13) Uani 1 1 d . U . . .
C21B C -0.062(2) 0.025(2) 0.4240(9) 0.0203(11) Uani 1 1 d . U . . .
N61C N 1.001(2) 1.145(2) 0.9314(7) 0.0206(13) Uani 1 1 d . U . . .
H61G H 1.007648 1.233660 0.907619 0.025 Uiso 1 1 calc R U . . .
H61H H 1.106247 1.135445 0.955123 0.025 Uiso 1 1 calc R U . . .
C3C C 0.793(2) 0.701(2) 0.8068(9) 0.0205(11) Uani 1 1 d . U . . .
H3C H 0.735051 0.597606 0.782312 0.025 Uiso 1 1 calc R U . . .
C5A C 0.000(2) 0.638(2) 0.6747(9) 0.0220(12) Uani 1 1 d . U . . .
H5A H -0.105924 0.671308 0.685684 0.026 Uiso 1 1 calc R U . . .
N1D N 1.414(2) 0.737(2) 1.0675(8) 0.0229(12) Uani 1 1 d . U . . .
N1B N 0.2422(19) 0.0833(19) 0.4282(8) 0.0207(11) Uani 1 1 d . U . . .
C4C C 0.465(2) 0.488(3) 0.6166(10) 0.0222(11) Uani 1 1 d . U . . .
C6C C 0.945(2) 0.996(2) 0.8860(9) 0.0204(11) Uani 1 1 d . U . . .
C3B C 0.095(2) -0.144(2) 0.3444(10) 0.0209(11) Uani 1 1 d . U . . .
H3B H -0.008053 -0.209721 0.324012 0.025 Uiso 1 1 calc R U . . .
C3A C 0.306(2) 0.641(2) 0.7019(9) 0.0223(12) Uani 1 1 d . U . . .
H3A H 0.412231 0.674882 0.731354 0.027 Uiso 1 1 calc R U . . .
C2B C 0.097(2) -0.016(2) 0.3953(10) 0.0206(11) Uani 1 1 d . U . . .
C4A C 0.153(2) 0.693(2) 0.7207(9) 0.0223(12) Uani 1 1 d . U . . .
H4A H 0.152258 0.762920 0.763245 0.027 Uiso 1 1 calc R U . . .
C6D C 1.439(3) 0.585(2) 1.0855(9) 0.0230(12) Uani 1 1 d . U . . .
C21D C 1.486(3) 1.049(2) 1.0765(9) 0.0229(11) Uani 1 1 d . U . . .
C00Z C 0.748(2) 0.856(2) 0.7876(9) 0.0204(12) Uani 1 1 d . U . . .
H00Z H 0.670435 0.858254 0.746397 0.025 Uiso 1 1 calc R U . . .
C6B C 0.388(2) 0.051(2) 0.4090(10) 0.0209(11) Uani 1 1 d . U . . .
C5C C 0.817(2) 1.008(2) 0.8284(9) 0.0204(12) Uani 1 1 d . U . . .
H5C H 0.781685 1.114910 0.818372 0.024 Uiso 1 1 calc R U . . .
C2A C 0.299(2) 0.542(2) 0.6409(10) 0.0221(11) Uani 1 1 d . U . . .
C2D C 1.513(3) 0.881(2) 1.1022(9) 0.0230(11) Uani 1 1 d . U . . .
C21C C 0.987(2) 0.537(2) 0.8820(9) 0.0210(11) Uani 1 1 d . U . . .
C4D C 1.662(3) 0.702(2) 1.1768(9) 0.0234(12) Uani 1 1 d . U . . .
H4D H 1.747057 0.689130 1.214313 0.028 Uiso 1 1 calc R U . . .
C3D C 1.636(3) 0.868(2) 1.1576(9) 0.0233(12) Uani 1 1 d . U . . .
H3D H 1.703438 0.965676 1.182563 0.028 Uiso 1 1 calc R U . . .
C6A C 0.006(2) 0.537(2) 0.6140(10) 0.0217(11) Uani 1 1 d . U . . .
C4B C 0.251(2) -0.178(2) 0.3216(10) 0.0211(12) Uani 1 1 d . U . . .
H4B H 0.253322 -0.263947 0.283736 0.025 Uiso 1 1 calc R U . . .
C2C C 0.923(2) 0.700(2) 0.8626(9) 0.0206(11) Uani 1 1 d . U . . .
N1C N 0.999(2) 0.848(2) 0.9017(8) 0.0204(11) Uani 1 1 d . U . . .
C5D C 1.561(3) 0.564(2) 1.1407(10) 0.0233(12) Uani 1 1 d . U . . .
H5D H 1.575358 0.454316 1.153293 0.028 Uiso 1 1 calc R U . . .


_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 O1A 2.209(13) . ?
Cd1 O2B 2.517(13) 2_556 ?
Cd1 O1B 2.266(13) . ?
Cd1 N61A 2.501(16) 2_566 ?
Cd1 N1A 2.300(16) . ?
Cd1 N1B 2.239(15) . ?
Cd2 O1C 2.238(13) . ?
Cd2 O1D 2.287(13) . ?
Cd2 O2D 2.427(13) 2_877 ?
Cd2 N61C 2.533(15) 2_777 ?
Cd2 N1D 2.263(16) . ?
Cd2 N1C 2.252(15) . ?
O1A C4C 1.21(2) . ?
O1C C21C 1.28(2) . ?
O2B C21B 1.28(2) . ?
O1D C21D 1.26(2) . ?
N61D H61E 0.8800 . ?
N61D H61F 0.8800 . ?
N61D C6D 1.36(2) . ?
O1B C21B 1.28(2) . ?
O2C C21C 1.22(2) . ?
N61A H61A 0.9100 . ?
N61A H61B 0.9100 . ?
N61A C6A 1.41(2) . ?
N61B H61C 0.8802 . ?
N61B H61D 0.8797 . ?
N61B C6B 1.38(2) . ?
O2A C4C 1.29(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.44(2) . ?
C5B C4B 1.35(3) . ?
N1A C2A 1.33(2) . ?
N1A C6A 1.31(2) . ?
O2D C21D 1.23(2) . ?
C21B C2B 1.50(2) . ?
N61C H61G 0.9100 . ?
N61C H61H 0.9100 . ?
N61C C6C 1.40(2) . ?
C3C H3C 0.9500 . ?
C3C C00Z 1.40(2) . ?
C3C C2C 1.40(2) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.41(2) . ?
C5A C6A 1.37(3) . ?
N1D C6D 1.33(2) . ?
N1D C2D 1.39(2) . ?
N1B C2B 1.38(2) . ?
N1B C6B 1.31(2) . ?
C4C C2A 1.54(2) . ?
C6C C5C 1.43(2) . ?
C6C N1C 1.34(2) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.33(2) . ?
C3B C4B 1.42(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.40(2) . ?
C3A C2A 1.35(3) . ?
C4A H4A 0.9500 . ?
C6D C5D 1.39(3) . ?
C21D C2D 1.52(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C5C 1.39(3) . ?
C5C H5C 0.9500 . ?
C2D C3D 1.38(3) . ?
C21C C2C 1.51(3) . ?
C4D H4D 0.9500 . ?
C4D C3D 1.45(3) . ?
C4D C5D 1.37(3) . ?
C3D H3D 0.9500 . ?
C4B H4B 0.9500 . ?
C2C N1C 1.37(2) . ?
C5D H5D 0.9500 . ?

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
O1A Cd1 O2B 90.1(5) . 2_556 ?
O1A Cd1 O1B 173.4(4) . . ?
O1A Cd1 N61A 97.1(5) . 2_566 ?
O1A Cd1 N1A 74.8(5) . . ?
O1A Cd1 N1B 105.0(5) . . ?
O1B Cd1 O2B 83.3(4) . 2_556 ?
O1B Cd1 N61A 89.5(5) . 2_566 ?
O1B Cd1 N1A 104.6(5) . . ?
N61A Cd1 O2B 168.0(4) 2_566 2_556 ?
N1A Cd1 O2B 84.9(5) . 2_556 ?
N1A Cd1 N61A 87.7(6) . 2_566 ?
N1B Cd1 O2B 90.2(5) . 2_556 ?
N1B Cd1 O1B 75.0(5) . . ?
N1B Cd1 N61A 97.2(5) . 2_566 ?
N1B Cd1 N1A 175.1(5) . . ?
O1C Cd2 O1D 173.4(5) . . ?
O1C Cd2 O2D 95.0(4) . 2_877 ?
O1C Cd2 N61C 97.7(5) . 2_777 ?
O1C Cd2 N1D 99.9(5) . . ?
O1C Cd2 N1C 75.7(5) . . ?
O1D Cd2 O2D 80.9(4) . 2_877 ?
O1D Cd2 N61C 87.4(5) . 2_777 ?
O2D Cd2 N61C 163.5(5) 2_877 2_777 ?
N1D Cd2 O1D 75.5(5) . . ?
N1D Cd2 O2D 94.9(5) . 2_877 ?
N1D Cd2 N61C 93.3(5) . 2_777 ?
N1C Cd2 O1D 108.9(5) . . ?
N1C Cd2 O2D 85.3(5) . 2_877 ?
N1C Cd2 N61C 87.6(5) . 2_777 ?
N1C Cd2 N1D 175.6(6) . . ?
C4C O1A Cd1 117.5(12) . . ?
C21C O1C Cd2 115.2(12) . . ?
C21B O2B Cd1 112.3(11) . 2_556 ?
C21D O1D Cd2 114.9(12) . . ?
H61E N61D H61F 120.0 . . ?
C6D N61D H61E 120.0 . . ?
C6D N61D H61F 120.0 . . ?
C21B O1B Cd1 113.5(11) . . ?
Cd1 N61A H61A 110.0 2_566 . ?
Cd1 N61A H61B 110.0 2_566 . ?
H61A N61A H61B 108.4 . . ?
C6A N61A Cd1 108.4(12) . 2_566 ?
C6A N61A H61A 110.0 . . ?
C6A N61A H61B 110.0 . . ?
H61C N61B H61D 109.5 . . ?
C6B N61B H61C 112.5 . . ?
C6B N61B H61D 125.5 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 119.9(16) . . ?
C2A N1A Cd1 110.4(12) . . ?
C6A N1A Cd1 127.8(13) . . ?
C6A N1A C2A 121.3(17) . . ?
C21D O2D Cd2 114.7(12) . 2_877 ?
O2B C21B C2B 117.6(15) . . ?
O1B C21B O2B 122.2(15) . . ?
O1B C21B C2B 120.2(16) . . ?
Cd2 N61C H61G 109.9 2_777 . ?
Cd2 N61C H61H 109.9 2_777 . ?
H61G N61C H61H 108.3 . . ?
C6C N61C Cd2 108.9(11) . 2_777 ?
C6C N61C H61G 109.9 . . ?
C6C N61C H61H 109.9 . . ?
C00Z C3C H3C 120.4 . . ?
C00Z C3C C2C 119.1(17) . . ?
C2C C3C H3C 120.4 . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C6A C5A C4A 119.3(16) . . ?
C6D N1D Cd2 127.9(13) . . ?
C6D N1D C2D 120.9(17) . . ?
C2D N1D Cd2 111.1(12) . . ?
C2B N1B Cd1 114.5(11) . . ?
C6B N1B Cd1 126.8(13) . . ?
C6B N1B C2B 118.7(16) . . ?
O1A C4C O2A 125.0(17) . . ?
O1A C4C C2A 118.3(16) . . ?
O2A C4C C2A 116.7(17) . . ?
N61C C6C C5C 116.7(16) . . ?
N1C C6C N61C 119.3(16) . . ?
N1C C6C C5C 123.7(17) . . ?
C2B C3B H3B 121.0 . . ?
C2B C3B C4B 118.1(17) . . ?
C4B C3B H3B 121.0 . . ?
C4A C3A H3A 121.0 . . ?
C2A C3A H3A 121.0 . . ?
C2A C3A C4A 118.0(16) . . ?
N1B C2B C21B 114.7(15) . . ?
C3B C2B C21B 121.1(17) . . ?
C3B C2B N1B 124.1(16) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A C5A 118.2(17) . . ?
C3A C4A H4A 120.9 . . ?
N61D C6D C5D 120.0(17) . . ?
N1D C6D N61D 118.1(17) . . ?
N1D C6D C5D 121.9(17) . . ?
O1D C21D C2D 117.4(17) . . ?
O2D C21D O1D 126.4(17) . . ?
O2D C21D C2D 116.1(17) . . ?
C3C C00Z H00Z 119.8 . . ?
C5C C00Z C3C 120.4(16) . . ?
C5C C00Z H00Z 119.8 . . ?
N61B C6B C5B 120.7(15) . . ?
N1B C6B N61B 119.0(16) . . ?
N1B C6B C5B 120.2(17) . . ?
C6C C5C H5C 121.8 . . ?
C00Z C5C C6C 116.5(16) . . ?
C00Z C5C H5C 121.8 . . ?
N1A C2A C4C 117.5(16) . . ?
N1A C2A C3A 122.6(17) . . ?
C3A C2A C4C 119.8(16) . . ?
N1D C2D C21D 118.6(16) . . ?
C3D C2D N1D 119.8(17) . . ?
C3D C2D C21D 121.6(17) . . ?
O1C C21C C2C 119.1(16) . . ?
O2C C21C O1C 123.8(18) . . ?
O2C C21C C2C 117.1(16) . . ?
C3D C4D H4D 120.3 . . ?
C5D C4D H4D 120.3 . . ?
C5D C4D C3D 119.5(18) . . ?
C2D C3D C4D 118.5(17) . . ?
C2D C3D H3D 120.7 . . ?
C4D C3D H3D 120.7 . . ?
N1A C6A N61A 120.2(17) . . ?
N1A C6A C5A 120.5(17) . . ?
C5A C6A N61A 119.2(16) . . ?
C5B C4B C3B 118.8(17) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C3C C2C C21C 121.6(17) . . ?
N1C C2C C3C 121.4(16) . . ?
N1C C2C C21C 116.9(16) . . ?
C6C N1C Cd2 128.8(13) . . ?
C6C N1C C2C 118.5(16) . . ?
C2C N1C Cd2 112.7(12) . . ?
C6D C5D H5D 120.3 . . ?
C4D C5D C6D 119.3(17) . . ?
C4D C5D H5D 120.3 . . ?

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
Cd1 O1A C4C O2A 175.1(15) . . . . ?
Cd1 O1A C4C C2A -7(2) . . . . ?
Cd1 O2B C21B O1B -88.1(17) 2_556 . . . ?
Cd1 O2B C21B C2B 91.7(16) 2_556 . . . ?
Cd1 O1B C21B O2B 162.9(14) . . . . ?
Cd1 O1B C21B C2B -17(2) . . . . ?
Cd1 N61A C6A N1A -90.8(18) 2_566 . . . ?
Cd1 N61A C6A C5A 87.8(18) 2_566 . . . ?
Cd1 N1A C2A C4C 10(2) . . . . ?
Cd1 N1A C2A C3A -171.4(16) . . . . ?
Cd1 N1A C6A N61A -11(3) . . . . ?
Cd1 N1A C6A C5A 170.6(14) . . . . ?
Cd1 N1B C2B C21B -5.1(19) . . . . ?
Cd1 N1B C2B C3B 178.2(15) . . . . ?
Cd1 N1B C6B N61B 3(2) . . . . ?
Cd1 N1B C6B C5B -178.7(12) . . . . ?
Cd2 O1C C21C O2C 174.4(15) . . . . ?
Cd2 O1C C21C C2C -7(2) . . . . ?
Cd2 O1D C21D O2D 161.1(16) . . . . ?
Cd2 O1D C21D C2D -18(2) . . . . ?
Cd2 O2D C21D O1D -80(2) 2_877 . . . ?
Cd2 O2D C21D C2D 99.2(16) 2_877 . . . ?
Cd2 N61C C6C C5C 82.3(16) 2_777 . . . ?
Cd2 N61C C6C N1C -91.3(17) 2_777 . . . ?
Cd2 N1D C6D N61D 7(3) . . . . ?
Cd2 N1D C6D C5D -174.2(14) . . . . ?
Cd2 N1D C2D C21D -7(2) . . . . ?
Cd2 N1D C2D C3D 174.8(15) . . . . ?
O1A C4C C2A N1A -3(3) . . . . ?
O1A C4C C2A C3A 178.8(19) . . . . ?
O1C C21C C2C C3C -176.4(18) . . . . ?
O1C C21C C2C N1C 5(2) . . . . ?
O2B C21B C2B N1B -164.4(16) . . . . ?
O2B C21B C2B C3B 12(3) . . . . ?
O1D C21D C2D N1D 17(3) . . . . ?
O1D C21D C2D C3D -164.4(19) . . . . ?
N61D C6D C5D C4D 177.4(18) . . . . ?
O1B C21B C2B N1B 15(2) . . . . ?
O1B C21B C2B C3B -167.9(17) . . . . ?
O2C C21C C2C C3C 2(3) . . . . ?
O2C C21C C2C N1C -176.9(17) . . . . ?
O2A C4C C2A N1A 175.3(18) . . . . ?
O2A C4C C2A C3A -3(3) . . . . ?
O2D C21D C2D N1D -161.6(17) . . . . ?
O2D C21D C2D C3D 17(3) . . . . ?
N61C C6C C5C C00Z -173.0(16) . . . . ?
N61C C6C N1C Cd2 -11(2) . . . . ?
N61C C6C N1C C2C 169.4(16) . . . . ?
C3C C00Z C5C C6C 6(3) . . . . ?
C3C C2C N1C Cd2 -178.5(14) . . . . ?
C3C C2C N1C C6C 1(3) . . . . ?
N1D C6D C5D C4D -2(3) . . . . ?
N1D C2D C3D C4D 2(3) . . . . ?
C2B N1B C6B N61B -178.2(16) . . . . ?
C2B N1B C6B C5B 0(3) . . . . ?
C2B C3B C4B C5B 4(3) . . . . ?
C4A C5A C6A N61A -178.1(17) . . . . ?
C4A C5A C6A N1A 0(3) . . . . ?
C4A C3A C2A N1A -1(3) . . . . ?
C4A C3A C2A C4C 177.2(17) . . . . ?
C6D N1D C2D C21D 176.1(17) . . . . ?
C6D N1D C2D C3D -2(3) . . . . ?
C21D C2D C3D C4D -176.6(17) . . . . ?
C00Z C3C C2C C21C -174.4(16) . . . . ?
C00Z C3C C2C N1C 4(3) . . . . ?
C6B C5B C4B C3B -4(3) . . . . ?
C6B N1B C2B C21B 176.2(16) . . . . ?
C6B N1B C2B C3B 0(3) . . . . ?
C5C C6C N1C Cd2 176.0(13) . . . . ?
C5C C6C N1C C2C -4(3) . . . . ?
C2A N1A C6A N61A 177.0(18) . . . . ?
C2A N1A C6A C5A -2(3) . . . . ?
C2A C3A C4A C5A 0(3) . . . . ?
C2D N1D C6D N61D -176.9(17) . . . . ?
C2D N1D C6D C5D 2(3) . . . . ?
C21C C2C N1C Cd2 0.4(19) . . . . ?
C21C C2C N1C C6C -179.8(15) . . . . ?
C3D C4D C5D C6D 1(3) . . . . ?
C6A N1A C2A C4C -176.5(17) . . . . ?
C6A N1A C2A C3A 2(3) . . . . ?
C6A C5A C4A C3A 0(3) . . . . ?
C4B C5B C6B N61B -179.4(17) . . . . ?
C4B C5B C6B N1B 3(3) . . . . ?
C4B C3B C2B C21B -177.7(16) . . . . ?
C4B C3B C2B N1B -1(3) . . . . ?
C2C C3C C00Z C5C -8(3) . . . . ?
N1C C6C C5C C00Z 0(3) . . . . ?
C5D C4D C3D C2D -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.418(3)
2 0.582(3)

_twin_special_details            
;
Component 2 rotated by -179.8379° 
around [-0.71 0.71 0.04] (reciprocal) or [-0.71 0.71 0.00] (direct)
;
_vrf_PLAT097_Compound1           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.17 eA-3  
RESPONSE: Large remaining electrondensity is placed close to the Cd atoms,
and it is consequenc of a poor X-ray absortion correction due to the twinnig 
of the data
;
_vrf_PLAT250_Compound1           
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        5.3 Note  
RESPONSE:
Large difference in I tensors is caused by a possible disordered in one
of the Cd complexes in the asymetric unit
;
_vrf_PLAT342_Compound1           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0235 Ang.  
RESPONSE: 
Twinned data is responsible of the low C-C bond precision
;
_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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 2332181'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly[bis(6-aminopyridine-2-carboxylato-k2N,kO)(mu-1,2-di(4-pyridyl)ethylene-kN:kN')cadmium(II)] hydrate"
_chemical_formula_moiety         'C12 H10 Cd0.5 N3 O2, H2 O'
_chemical_formula_sum            'C12 H12 Cd0.50 N3 O3'
_chemical_formula_weight         302.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1683(12)
_cell_length_b                   16.3792(18)
_cell_length_c                   8.5948(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.423(15)
_cell_angle_gamma                90
_cell_volume                     1244.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      31.8690
_cell_measurement_theta_min      3.2770
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18941
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.996
_diffrn_reflns_theta_min         2.619
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.93  13.57   1.70   30.00    --   -2.27 -59.86 110.31   55
  2  φ     -9.18 341.02   1.70   30.00  77.23  -2.27  30.17    --   206
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0540707000
_diffrn_orient_matrix_UB_12      0.0010748000
_diffrn_orient_matrix_UB_13      -0.0456319000
_diffrn_orient_matrix_UB_21      -0.0052512000
_diffrn_orient_matrix_UB_22      -0.0429796000
_diffrn_orient_matrix_UB_23      -0.0090388000
_diffrn_orient_matrix_UB_31      -0.0591461000
_diffrn_orient_matrix_UB_32      0.0047748000
_diffrn_orient_matrix_UB_33      -0.0719156000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3293
_reflns_number_total             3707
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.4643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 N61A(H61A,H61B)
2.b Free rotating group:
 O1W(H1WA,H1WB)
2.c Aromatic/amide H refined with riding coordinates:
 C41B(H41B), C3A(H3A), C3B(H3B), C4A(H4A), C2B(H2B), C5B(H5B), C5A(H5A),
 C6B(H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.01058(7) Uani 1 2 d S . P . .
O1A O 0.67657(14) 0.56974(7) 0.68791(14) 0.0173(2) Uani 1 1 d . . . . .
N1A N 0.46088(15) 0.63611(8) 0.43290(16) 0.0114(2) Uani 1 1 d . . . . .
O2A O 0.80215(15) 0.68779(8) 0.72540(16) 0.0236(3) Uani 1 1 d . . . . .
N1B N 0.3238(2) 0.50762(8) 0.6580(2) 0.0154(3) Uani 1 1 d . . . . .
N61A N 0.24354(18) 0.62062(9) 0.22470(19) 0.0232(3) Uani 1 1 d . . . . .
H61A H 0.252160 0.567330 0.236648 0.028 Uiso 1 1 d R U . . .
H61B H 0.167670 0.641530 0.150168 0.028 Uiso 1 1 d R U . . .
C2A C 0.56757(18) 0.68507(9) 0.52742(19) 0.0132(3) Uani 1 1 d . . . . .
O1W O 0.97985(18) 0.72025(11) 1.0502(2) 0.0387(4) Uani 1 1 d G . . . .
H1WA H 0.928358 0.717611 0.949422 0.058 Uiso 1 1 d G U . . .
H1WB H 0.917298 0.741340 1.099462 0.058 Uiso 1 1 d G U . . .
C41B C 0.00049(18) 0.52266(11) 0.93473(19) 0.0143(3) Uani 1 1 d . . . . .
H41B H -0.078273 0.561493 0.898927 0.017 Uiso 1 1 calc R U . . .
C21A C 0.69251(19) 0.64428(10) 0.6566(2) 0.0151(3) Uani 1 1 d . . . . .
C4B C 0.1143(2) 0.51618(11) 0.8445(2) 0.0145(3) Uani 1 1 d . . . . .
C3A C 0.5632(2) 0.76862(10) 0.5135(2) 0.0213(4) Uani 1 1 d . . . . .
H3A H 0.640721 0.801497 0.579579 0.026 Uiso 1 1 calc R U . . .
C3B C 0.09045(19) 0.55719(10) 0.6982(2) 0.0179(3) Uani 1 1 d . . . . .
H3B H 0.002075 0.589393 0.659232 0.021 Uiso 1 1 calc R U . . .
C6A C 0.34655(19) 0.67023(10) 0.32041(19) 0.0142(3) Uani 1 1 d . . . . .
C4A C 0.4417(2) 0.80402(11) 0.3996(2) 0.0255(4) Uani 1 1 d . . . . .
H4A H 0.434566 0.861736 0.389601 0.031 Uiso 1 1 calc R U . . .
C2B C 0.19588(19) 0.55097(11) 0.6096(2) 0.0182(3) Uani 1 1 d . . . . .
H2B H 0.176484 0.578901 0.509312 0.022 Uiso 1 1 calc R U . . .
C5B C 0.2490(2) 0.47091(11) 0.8965(2) 0.0175(3) Uani 1 1 d . . . . .
H5B H 0.271439 0.442234 0.996152 0.021 Uiso 1 1 calc R U . . .
C5A C 0.3333(2) 0.75575(10) 0.3028(2) 0.0221(4) Uani 1 1 d . . . . .
H5A H 0.250537 0.779339 0.224942 0.027 Uiso 1 1 calc R U . . .
C6B C 0.3486(2) 0.46881(10) 0.8001(2) 0.0179(3) Uani 1 1 d . . . . .
H6B H 0.439330 0.438230 0.836740 0.022 Uiso 1 1 calc R U . . .


_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 O1A 2.2678(12) . ?
Cd1 O1A 2.2679(12) 3_666 ?
Cd1 N1A 2.3068(13) 3_666 ?
Cd1 N1A 2.3068(13) . ?
Cd1 N1B 2.3741(18) 3_666 ?
Cd1 N1B 2.3741(18) . ?
O1A C21A 1.267(2) . ?
N1A C2A 1.355(2) . ?
N1A C6A 1.344(2) . ?
O2A C21A 1.246(2) . ?
N1B C2B 1.339(2) . ?
N1B C6B 1.342(2) . ?
N61A H61A 0.8800 . ?
N61A H61B 0.8801 . ?
N61A C6A 1.347(2) . ?
C2A C21A 1.522(2) . ?
C2A C3A 1.373(2) . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8700 . ?
C41B C41B 1.347(3) 3_567 ?
C41B H41B 0.9500 . ?
C41B C4B 1.460(2) . ?
C4B C3B 1.391(2) . ?
C4B C5B 1.408(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.398(2) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.384(2) . ?
C6A C5A 1.411(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.366(3) . ?
C2B H2B 0.9500 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.387(2) . ?
C5A H5A 0.9500 . ?
C6B H6B 0.9500 . ?

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
O1A Cd1 O1A 180.0 . 3_666 ?
O1A Cd1 N1A 74.06(4) 3_666 3_666 ?
O1A Cd1 N1A 105.94(4) 3_666 . ?
O1A Cd1 N1A 105.94(4) . 3_666 ?
O1A Cd1 N1A 74.06(4) . . ?
O1A Cd1 N1B 91.82(5) 3_666 3_666 ?
O1A Cd1 N1B 88.18(5) 3_666 . ?
O1A Cd1 N1B 91.82(5) . . ?
O1A Cd1 N1B 88.18(5) . 3_666 ?
N1A Cd1 N1A 180.0 3_666 . ?
N1A Cd1 N1B 90.46(5) . . ?
N1A Cd1 N1B 89.54(5) 3_666 . ?
N1A Cd1 N1B 89.54(5) . 3_666 ?
N1A Cd1 N1B 90.46(5) 3_666 3_666 ?
N1B Cd1 N1B 180.0 3_666 . ?
C21A O1A Cd1 115.78(10) . . ?
C2A N1A Cd1 112.49(10) . . ?
C6A N1A Cd1 128.41(11) . . ?
C6A N1A C2A 119.05(13) . . ?
C2B N1B Cd1 121.56(13) . . ?
C2B N1B C6B 117.15(17) . . ?
C6B N1B Cd1 121.28(13) . . ?
H61A N61A H61B 120.0 . . ?
C6A N61A H61A 120.0 . . ?
C6A N61A H61B 120.0 . . ?
N1A C2A C21A 117.44(13) . . ?
N1A C2A C3A 122.54(15) . . ?
C3A C2A C21A 119.99(14) . . ?
H1WA O1W H1WB 104.5 . . ?
C41B C41B H41B 117.8 3_567 . ?
C41B C41B C4B 124.5(2) 3_567 . ?
C4B C41B H41B 117.8 . . ?
O1A C21A C2A 118.11(14) . . ?
O2A C21A O1A 125.07(15) . . ?
O2A C21A C2A 116.81(15) . . ?
C3B C4B C41B 118.84(16) . . ?
C3B C4B C5B 117.06(16) . . ?
C5B C4B C41B 124.10(16) . . ?
C2A C3A H3A 120.9 . . ?
C2A C3A C4A 118.25(16) . . ?
C4A C3A H3A 120.9 . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B C4B 119.81(16) . . ?
C2B C3B H3B 120.1 . . ?
N1A C6A N61A 118.31(14) . . ?
N1A C6A C5A 121.23(15) . . ?
N61A C6A C5A 120.45(15) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.12(16) . . ?
C5A C4A H4A 119.9 . . ?
N1B C2B C3B 123.38(16) . . ?
N1B C2B H2B 118.3 . . ?
C3B C2B H2B 118.3 . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B C4B 119.02(15) . . ?
C6B C5B H5B 120.5 . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A C6A 118.77(15) . . ?
C4A C5A H5A 120.6 . . ?
N1B C6B C5B 123.57(16) . . ?
N1B C6B H6B 118.2 . . ?
C5B C6B H6B 118.2 . . ?

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
Cd1 O1A C21A O2A -164.26(15) . . . . ?
Cd1 O1A C21A C2A 16.95(19) . . . . ?
Cd1 N1A C2A C21A 0.65(18) . . . . ?
Cd1 N1A C2A C3A -177.20(14) . . . . ?
Cd1 N1A C6A N61A -4.5(2) . . . . ?
Cd1 N1A C6A C5A 175.10(13) . . . . ?
Cd1 N1B C2B C3B -179.80(13) . . . . ?
Cd1 N1B C6B C5B -179.63(14) . . . . ?
N1A C2A C21A O1A -12.0(2) . . . . ?
N1A C2A C21A O2A 169.07(16) . . . . ?
N1A C2A C3A C4A 1.5(3) . . . . ?
N1A C6A C5A C4A 1.8(3) . . . . ?
N61A C6A C5A C4A -178.59(19) . . . . ?
C2A N1A C6A N61A 178.34(16) . . . . ?
C2A N1A C6A C5A -2.0(3) . . . . ?
C2A C3A C4A C5A -1.7(3) . . . . ?
C41B C41B C4B C3B 170.3(2) 3_567 . . . ?
C41B C41B C4B C5B -10.0(3) 3_567 . . . ?
C41B C4B C3B C2B -179.10(16) . . . . ?
C41B C4B C5B C6B 179.64(17) . . . . ?
C21A C2A C3A C4A -176.31(17) . . . . ?
C4B C3B C2B N1B -0.9(3) . . . . ?
C4B C5B C6B N1B -0.2(3) . . . . ?
C3A C2A C21A O1A 165.87(17) . . . . ?
C3A C2A C21A O2A -13.0(2) . . . . ?
C3A C4A C5A C6A 0.1(3) . . . . ?
C3B C4B C5B C6B -0.7(3) . . . . ?
C6A N1A C2A C21A 178.22(15) . . . . ?
C6A N1A C2A C3A 0.4(3) . . . . ?
C2B N1B C6B C5B 0.6(3) . . . . ?
C5B C4B C3B C2B 1.2(3) . . . . ?
C6B N1B C2B C3B -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.930
_oxdiff_exptl_absorpt_empirical_full_min 0.472
_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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 2332179'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H8 Cd0.5 N2.5 O2'
_chemical_formula_sum            'C9 H8 Cd0.50 N2.50 O2'
_chemical_formula_weight         239.38
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.7069(2)
_cell_length_b                   16.6281(2)
_cell_length_c                   15.3169(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.091(2)
_cell_angle_gamma                90
_cell_volume                     3717.06(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4360
_cell_measurement_theta_min      2.4420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.552
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Super Nova, single Source at offset'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Super Nova (Mo) X-Ray source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3153
_reflns_number_total             3475
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+4.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41C(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C2C(H2C), C3A(H3A), C3B(H3B), C3C(H3C), C4A(H4A), C4B(H4B), C5A(H5A),
 C5B(H5B), C5C(H5C), C6C(H6C)
2.c X=CH2 refined with riding coordinates:
 N61A(H61A,H61B), N61B(H61C,H61D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C2A C 0.46043(15) -0.16653(12) 0.06437(13) 0.0127(5) Uani 1 1 d . . . . .
C2B C 0.34015(15) -0.44779(12) 0.36051(13) 0.0115(4) Uani 1 1 d . . . . .
C2C C 0.44918(15) -0.32637(13) 0.59528(14) 0.0157(5) Uani 1 1 d . . . . .
H2C H 0.481307 -0.305584 0.551756 0.019 Uiso 1 1 calc R U . . .
C3A C 0.41826(16) -0.13078(13) -0.01062(14) 0.0181(5) Uani 1 1 d . . . . .
H3A H 0.451804 -0.102748 -0.048347 0.022 Uiso 1 1 calc R U . . .
C3B C 0.25815(15) -0.43986(12) 0.30802(14) 0.0148(5) Uani 1 1 d . . . . .
H3B H 0.252028 -0.404881 0.260279 0.018 Uiso 1 1 calc R U . . .
C3C C 0.40451(16) -0.27338(13) 0.64514(14) 0.0160(5) Uani 1 1 d . . . . .
H3C H 0.407025 -0.218416 0.634438 0.019 Uiso 1 1 calc R U . . .
C4A C 0.32255(16) -0.13801(14) -0.02843(14) 0.0203(5) Uani 1 1 d . . . . .
H4A H 0.291403 -0.112368 -0.077189 0.024 Uiso 1 1 calc R U . . .
C4B C 0.18406(16) -0.48577(13) 0.32827(14) 0.0162(5) Uani 1 1 d . . . . .
H4B H 0.127471 -0.481124 0.294104 0.019 Uiso 1 1 calc R U . . .
C4C C 0.35613(15) -0.30160(13) 0.71080(14) 0.0148(5) Uani 1 1 d . . . . .
C5A C 0.27549(15) -0.18231(13) 0.02532(14) 0.0169(5) Uani 1 1 d . . . . .
H5A H 0.212455 -0.188786 0.012367 0.020 Uiso 1 1 calc R U . . .
C5B C 0.19440(15) -0.53747(13) 0.39804(14) 0.0163(5) Uani 1 1 d . . . . .
H5B H 0.145067 -0.567664 0.412258 0.020 Uiso 1 1 calc R U . . .
C5C C 0.35763(15) -0.38442(13) 0.72441(14) 0.0168(5) Uani 1 1 d . . . . .
H5C H 0.327845 -0.406488 0.768910 0.020 Uiso 1 1 calc R U . . .
C6A C 0.32298(15) -0.21866(12) 0.10133(13) 0.0122(4) Uani 1 1 d . . . . .
C6B C 0.28148(15) -0.54433(12) 0.44838(14) 0.0145(5) Uani 1 1 d . . . . .
C6C C 0.40336(15) -0.43384(13) 0.67181(14) 0.0157(5) Uani 1 1 d . . . . .
H6C H 0.402929 -0.488967 0.682028 0.019 Uiso 1 1 calc R U . . .
C21 C 0.56376(15) -0.16171(12) 0.08858(14) 0.0141(5) Uani 1 1 d . . . . .
C41C C 0.30208(16) -0.24751(13) 0.76421(15) 0.0184(5) Uani 1 1 d . . . . .
H41A H 0.322075 -0.192415 0.758254 0.022 Uiso 1 1 calc R U . . .
H41B H 0.314769 -0.262243 0.825791 0.022 Uiso 1 1 calc R U . . .
C61B C 0.42137(14) -0.39529(12) 0.34614(13) 0.0122(4) Uani 1 1 d . . . . .
N1A N 0.41428(12) -0.20824(10) 0.12073(11) 0.0103(4) Uani 1 1 d . . . . .
N1B N 0.35282(12) -0.50022(9) 0.42945(11) 0.0108(4) Uani 1 1 d . . . . .
N1C N 0.44831(12) -0.40643(10) 0.60682(11) 0.0139(4) Uani 1 1 d . . . . .
N61A N 0.27974(13) -0.26318(11) 0.15604(12) 0.0159(4) Uani 1 1 d . . . . .
H61A H 0.310050 -0.284210 0.202023 0.019 Uiso 1 1 calc R U . . .
H61B H 0.221594 -0.270793 0.145260 0.019 Uiso 1 1 calc R U . . .
N61B N 0.29371(13) -0.59599(11) 0.51670(12) 0.0218(5) Uani 1 1 d . . . . .
H61C H 0.346598 -0.600230 0.547291 0.026 Uiso 1 1 calc R U . . .
H61D H 0.248619 -0.624700 0.529666 0.026 Uiso 1 1 calc R U . . .
O1A O 0.59456(10) -0.17250(9) 0.16849(10) 0.0184(3) Uani 1 1 d . . . . .
O1B O 0.49506(10) -0.40158(8) 0.39701(9) 0.0134(3) Uani 1 1 d . . . . .
O2A O 0.61045(11) -0.14912(10) 0.02818(10) 0.0223(4) Uani 1 1 d . . . . .
O2B O 0.40741(11) -0.34710(9) 0.28306(10) 0.0190(4) Uani 1 1 d . . . . .
Cd1 Cd 0.500000 -0.500000 0.500000 0.01091(7) Uani 1 2 d S . P . .
Cd2 Cd 0.500000 -0.24436(2) 0.250000 0.00971(7) Uani 1 2 d S T P . .


_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
C2A C3A 1.372(3) . ?
C2A C21 1.521(3) . ?
C2A N1A 1.353(3) . ?
C2B C3B 1.371(3) . ?
C2B C61B 1.517(3) . ?
C2B N1B 1.364(3) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.384(3) . ?
C2C N1C 1.343(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.405(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.396(3) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.384(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.357(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.365(3) . ?
C4C C5C 1.393(3) . ?
C4C C41C 1.507(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.417(3) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.416(3) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.382(3) . ?
C6A N1A 1.350(3) . ?
C6A N61A 1.336(3) . ?
C6B N1B 1.341(3) . ?
C6B N61B 1.349(3) . ?
C6C H6C 0.9300 . ?
C6C N1C 1.341(3) . ?
C21 O1A 1.264(2) . ?
C21 O2A 1.236(3) . ?
C41C C41C 1.542(5) 7_546 ?
C41C H41A 0.9700 . ?
C41C H41B 0.9700 . ?
C61B O1B 1.259(2) . ?
C61B O2B 1.253(2) . ?
N1A Cd2 2.2923(16) . ?
N1B Cd1 2.2969(17) . ?
N1C Cd1 2.4460(18) . ?
N61A H61A 0.8600 . ?
N61A H61B 0.8600 . ?
N61B H61C 0.8600 . ?
N61B H61D 0.8600 . ?
O1A Cd2 2.3128(15) . ?
O1B Cd1 2.2680(14) . ?
O2B Cd2 2.2802(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
C3A C2A C21 121.1(2) . . ?
N1A C2A C3A 123.1(2) . . ?
N1A C2A C21 115.86(17) . . ?
C3B C2B C61B 120.73(18) . . ?
N1B C2B C3B 122.8(2) . . ?
N1B C2B C61B 116.44(18) . . ?
C3C C2C H2C 118.5 . . ?
N1C C2C H2C 118.5 . . ?
N1C C2C C3C 123.1(2) . . ?
C2A C3A H3A 121.2 . . ?
C2A C3A C4A 117.6(2) . . ?
C4A C3A H3A 121.2 . . ?
C2B C3B H3B 120.9 . . ?
C2B C3B C4B 118.1(2) . . ?
C4B C3B H3B 120.9 . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C C2C 120.5(2) . . ?
C4C C3C H3C 119.8 . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.2(2) . . ?
C5A C4A H4A 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B C3B 120.2(2) . . ?
C5B C4B H4B 119.9 . . ?
C3C C4C C5C 116.4(2) . . ?
C3C C4C C41C 123.0(2) . . ?
C5C C4C C41C 120.6(2) . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.6(2) . . ?
C6A C5A H5A 120.2 . . ?
C4B C5B H5B 120.6 . . ?
C4B C5B C6B 118.9(2) . . ?
C6B C5B H5B 120.6 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C C4C 120.0(2) . . ?
C6C C5C H5C 120.0 . . ?
N1A C6A C5A 120.1(2) . . ?
N61A C6A C5A 121.8(2) . . ?
N61A C6A N1A 118.07(18) . . ?
N1B C6B C5B 121.17(19) . . ?
N1B C6B N61B 118.90(19) . . ?
N61B C6B C5B 119.9(2) . . ?
C5C C6C H6C 118.3 . . ?
N1C C6C C5C 123.4(2) . . ?
N1C C6C H6C 118.3 . . ?
O1A C21 C2A 117.1(2) . . ?
O2A C21 C2A 117.19(19) . . ?
O2A C21 O1A 125.7(2) . . ?
C4C C41C C41C 112.8(2) . 7_546 ?
C4C C41C H41A 109.0 . . ?
C4C C41C H41B 109.0 . . ?
C41C C41C H41A 109.0 7_546 . ?
C41C C41C H41B 109.0 7_546 . ?
H41A C41C H41B 107.8 . . ?
O1B C61B C2B 119.71(18) . . ?
O2B C61B C2B 115.02(18) . . ?
O2B C61B O1B 125.3(2) . . ?
C2A N1A Cd2 114.81(13) . . ?
C6A N1A C2A 119.27(17) . . ?
C6A N1A Cd2 125.62(14) . . ?
C2B N1B Cd1 113.19(14) . . ?
C6B N1B C2B 118.77(18) . . ?
C6B N1B Cd1 128.04(14) . . ?
C2C N1C Cd1 122.25(14) . . ?
C6C N1C C2C 116.63(19) . . ?
C6C N1C Cd1 120.18(14) . . ?
C6A N61A H61A 120.0 . . ?
C6A N61A H61B 120.0 . . ?
H61A N61A H61B 120.0 . . ?
C6B N61B H61C 120.0 . . ?
C6B N61B H61D 120.0 . . ?
H61C N61B H61D 120.0 . . ?
C21 O1A Cd2 115.37(13) . . ?
C61B O1B Cd1 116.22(13) . . ?
C61B O2B Cd2 127.23(14) . . ?
N1B Cd1 N1B 180.0 5_646 . ?
N1B Cd1 N1C 87.88(6) 5_646 5_646 ?
N1B Cd1 N1C 92.12(6) . 5_646 ?
N1B Cd1 N1C 92.12(6) 5_646 . ?
N1B Cd1 N1C 87.88(6) . . ?
N1C Cd1 N1C 180.0 5_646 . ?
O1B Cd1 N1B 74.13(5) 5_646 5_646 ?
O1B Cd1 N1B 74.13(5) . . ?
O1B Cd1 N1B 105.87(5) . 5_646 ?
O1B Cd1 N1B 105.87(5) 5_646 . ?
O1B Cd1 N1C 88.83(6) 5_646 . ?
O1B Cd1 N1C 91.17(6) 5_646 5_646 ?
O1B Cd1 N1C 91.17(6) . . ?
O1B Cd1 N1C 88.83(6) . 5_646 ?
O1B Cd1 O1B 180.00(5) 5_646 . ?
N1A Cd2 N1A 149.62(8) . 2_655 ?
N1A Cd2 O1A 72.64(6) . . ?
N1A Cd2 O1A 72.64(6) 2_655 2_655 ?
N1A Cd2 O1A 91.58(6) 2_655 . ?
N1A Cd2 O1A 91.59(6) . 2_655 ?
O1A Cd2 O1A 117.79(8) . 2_655 ?
O2B Cd2 N1A 96.22(6) 2_655 2_655 ?
O2B Cd2 N1A 106.52(6) 2_655 . ?
O2B Cd2 N1A 96.22(6) . . ?
O2B Cd2 N1A 106.52(6) . 2_655 ?
O2B Cd2 O1A 157.26(6) 2_655 2_655 ?
O2B Cd2 O1A 81.48(6) 2_655 . ?
O2B Cd2 O1A 81.48(6) . 2_655 ?
O2B Cd2 O1A 157.27(6) . . ?
O2B Cd2 O2B 82.96(8) 2_655 . ?

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
C2A C3A C4A C5A -3.1(3) . . . . ?
C2A C21 O1A Cd2 23.0(2) . . . . ?
C2B C3B C4B C5B -0.7(3) . . . . ?
C2B C61B O1B Cd1 4.6(2) . . . . ?
C2B C61B O2B Cd2 169.67(13) . . . . ?
C2C C3C C4C C5C 1.7(3) . . . . ?
C2C C3C C4C C41C -176.77(19) . . . . ?
C3A C2A C21 O1A 158.2(2) . . . . ?
C3A C2A C21 O2A -23.2(3) . . . . ?
C3A C2A N1A C6A 2.9(3) . . . . ?
C3A C2A N1A Cd2 -171.13(16) . . . . ?
C3A C4A C5A C6A 2.4(3) . . . . ?
C3B C2B C61B O1B 177.51(19) . . . . ?
C3B C2B C61B O2B -1.4(3) . . . . ?
C3B C2B N1B C6B -1.9(3) . . . . ?
C3B C2B N1B Cd1 178.26(16) . . . . ?
C3B C4B C5B C6B -0.8(3) . . . . ?
C3C C2C N1C C6C -1.8(3) . . . . ?
C3C C2C N1C Cd1 167.12(15) . . . . ?
C3C C4C C5C C6C -2.0(3) . . . . ?
C3C C4C C41C C41C 103.8(3) . . . 7_546 ?
C4A C5A C6A N1A 1.0(3) . . . . ?
C4A C5A C6A N61A -179.7(2) . . . . ?
C4B C5B C6B N1B 1.1(3) . . . . ?
C4B C5B C6B N61B -178.9(2) . . . . ?
C4C C5C C6C N1C 0.4(3) . . . . ?
C5A C6A N1A C2A -3.6(3) . . . . ?
C5A C6A N1A Cd2 169.78(14) . . . . ?
C5B C6B N1B C2B 0.3(3) . . . . ?
C5B C6B N1B Cd1 -179.93(15) . . . . ?
C5C C4C C41C C41C -74.6(3) . . . 7_546 ?
C5C C6C N1C C2C 1.4(3) . . . . ?
C5C C6C N1C Cd1 -167.70(16) . . . . ?
C21 C2A C3A C4A 179.9(2) . . . . ?
C21 C2A N1A C6A -176.61(18) . . . . ?
C21 C2A N1A Cd2 9.3(2) . . . . ?
C41C C4C C5C C6C 176.50(19) . . . . ?
C61B C2B C3B C4B -175.54(19) . . . . ?
C61B C2B N1B C6B 175.82(18) . . . . ?
C61B C2B N1B Cd1 -4.0(2) . . . . ?
N1A C2A C3A C4A 0.4(3) . . . . ?
N1A C2A C21 O1A -22.3(3) . . . . ?
N1A C2A C21 O2A 156.40(19) . . . . ?
N1B C2B C3B C4B 2.1(3) . . . . ?
N1B C2B C61B O1B -0.3(3) . . . . ?
N1B C2B C61B O2B -179.19(18) . . . . ?
N1C C2C C3C C4C 0.2(3) . . . . ?
N61A C6A N1A C2A 177.00(18) . . . . ?
N61A C6A N1A Cd2 -9.6(3) . . . . ?
N61B C6B N1B C2B -179.76(19) . . . . ?
N61B C6B N1B Cd1 0.0(3) . . . . ?
O1B C61B O2B Cd2 -9.1(3) . . . . ?
O2A C21 O1A Cd2 -155.54(18) . . . . ?
O2B C61B O1B Cd1 -176.66(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 2332180'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Cd N6 O4, H2 O'
_chemical_formula_sum            'C22 H20 Cd N6 O5'
_chemical_formula_weight         560.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4668(2)
_cell_length_b                   16.9471(2)
_cell_length_c                   8.26570(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.9490(10)
_cell_angle_gamma                90
_cell_volume                     2158.51(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8909
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.2250
_cell_measurement_theta_min      5.9250
_shelx_estimated_absorpt_T_max   0.548
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    8.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17381
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.397
_diffrn_reflns_theta_min         3.877
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  23.00   1.00    1.00    --  -42.13  77.00 -30.00   98
  2  ω    -70.00 -39.00   1.00    1.00    --  -42.13  57.00-120.00   31
  3  ω    -67.00  22.00   1.00    1.00    --  -42.13  38.00 120.00   89
  4  ω     32.00  68.00   1.00    1.00    --  107.93 -30.00-180.00   36
  5  ω     82.00 149.00   1.00    1.00    --  107.93  45.00 120.00   67
  6  ω     47.00  72.00   1.00    1.00    --  107.93 -45.00-150.00   25
  7  ω     35.00  68.00   1.00    1.00    --  107.93 -30.00 -90.00   33
  8  ω     42.00  69.00   1.00    1.00    --  107.93 -30.00 150.00   27
  9  ω     50.00 112.00   1.00    1.00    --  107.93-125.00-150.00   62
 10  ω     32.00  68.00   1.00    1.00    --  107.93 -30.00 -30.00   36
 11  ω     37.00  64.00   1.00    1.00    --  107.93 -30.00 -60.00   27
 12  ω     32.00  65.00   1.00    1.00    --  107.93 -30.00-120.00   33
 13  ω     58.00 136.00   1.00    1.00    --  107.93 -77.00 -30.00   78
 14  ω     38.00  65.00   1.00    1.00    --  107.93 -30.00  90.00   27
 15  ω    -69.00  27.00   1.00    1.00    --  -42.13  57.00-150.00   96
 16  ω     11.00  54.00   1.00    1.00    --   42.13  77.00  60.00   43
 17  ω     73.00  98.00   1.00    1.00    --   42.13-125.00-180.00   25
 18  ω     24.00  59.00   1.00    1.00    --   42.13  38.00 -60.00   35
 19  ω     78.00 114.00   1.00    1.00    --   42.13  38.00 -60.00   36
 20  ω     56.00  83.00   1.00    1.00    --  107.93  15.00 -90.00   27
 21  ω     56.00 118.00   1.00    1.00    --  107.93-125.00   0.00   62
 22  ω     32.00  57.00   1.00    1.00    --  107.93 -30.00  30.00   25
 23  ω     37.00  64.00   1.00    1.00    --  107.93 -45.00 -60.00   27
 24  ω     34.00  67.00   1.00    1.00    --  107.93 -30.00   0.00   33
 25  ω     54.00 109.00   1.00    1.00    --  107.93-125.00 -90.00   55
 26  ω     35.00  60.00   1.00    1.00    --  107.93 -45.00  90.00   25
 27  ω     66.00 118.00   1.00    1.00    --  107.93-125.00  90.00   52
 28  ω    118.00 156.00   1.00    1.00    --  107.93  15.00 -90.00   38
 29  ω     52.00 129.00   1.00    1.00    --  107.93 -77.00  90.00   77
 30  ω     55.00  82.00   1.00    1.00    --  107.93 -94.00 -90.00   27
 31  ω     45.00  82.00   1.00    1.00    --  107.93 -15.00  90.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0576617000
_diffrn_orient_matrix_UB_12      -0.0369949000
_diffrn_orient_matrix_UB_13      0.1227707000
_diffrn_orient_matrix_UB_21      0.0653978000
_diffrn_orient_matrix_UB_22      0.0263860000
_diffrn_orient_matrix_UB_23      0.1407697000
_diffrn_orient_matrix_UB_31      -0.0489837000
_diffrn_orient_matrix_UB_32      0.0787012000
_diffrn_orient_matrix_UB_33      0.0104846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3804
_reflns_number_total             4359
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.767
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+0.3936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Everything fixed:
 H1WA, H1WB
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C3B(H3B), C4B(H4B), C5B(H5B), C2C(H2C),
 C3C(H3C), C5C(H5C), C6C(H6C), C8C(H8C), C9C(H9C), C11C(H11C), C12C(H12C)
2.c X=CH2 refined with riding coordinates:
 N61A(H61A,H61B), N61B(H61C,H61D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.000000 0.000000 0.500000 0.00856(11) Uani 1 2 d S . P . .
Cd2 Cd 0.500000 0.500000 1.000000 0.01009(11) Uani 1 2 d S . P . .
N1A N -0.07033(10) 0.08395(8) 0.3208(2) 0.0115(3) Uani 1 1 d . . . . .
C2A C -0.03368(12) 0.09156(10) 0.1791(2) 0.0126(4) Uani 1 1 d . . . . .
C21A C 0.05000(13) 0.04541(11) 0.1635(2) 0.0122(4) Uani 1 1 d . . . . .
C3A C -0.06844(15) 0.13898(11) 0.0556(3) 0.0192(4) Uani 1 1 d . . . . .
H3A H -0.041733 0.143614 -0.043289 0.023 Uiso 1 1 calc R U . . .
C4A C -0.14470(15) 0.18037(12) 0.0801(3) 0.0249(5) Uani 1 1 d . . . . .
H4A H -0.170089 0.213721 -0.003304 0.030 Uiso 1 1 calc R U . . .
C5A C -0.18307(14) 0.17346(11) 0.2224(3) 0.0210(5) Uani 1 1 d . . . . .
H5A H -0.234795 0.201505 0.238679 0.025 Uiso 1 1 calc R U . . .
C6A C -0.14389(13) 0.12353(11) 0.3448(3) 0.0152(4) Uani 1 1 d . . . . .
N61A N -0.17785(12) 0.11325(11) 0.4875(2) 0.0239(4) Uani 1 1 d . . . . .
H61A H -0.152181 0.081642 0.561263 0.029 Uiso 1 1 calc R U . . .
H61B H -0.225759 0.138132 0.507264 0.029 Uiso 1 1 calc R U . . .
O1A O 0.07638(10) -0.00083(7) 0.2786(2) 0.0147(3) Uani 1 1 d . . . . .
O2A O 0.08886(9) 0.05796(8) 0.04094(18) 0.0187(3) Uani 1 1 d . . . . .
N1B N 0.49820(10) 0.43644(9) 1.2420(2) 0.0130(3) Uani 1 1 d . . . . .
C2B C 0.56206(12) 0.38179(11) 1.2695(3) 0.0148(4) Uani 1 1 d . . . . .
C21B C 0.62268(14) 0.37021(12) 1.1346(3) 0.0170(4) Uani 1 1 d . . . . .
C3B C 0.57150(14) 0.33755(12) 1.4087(3) 0.0196(4) Uani 1 1 d . . . . .
H3B H 0.616823 0.299846 1.425780 0.023 Uiso 1 1 calc R U . . .
C4B C 0.51198(15) 0.34977(13) 1.5252(3) 0.0234(5) Uani 1 1 d . . . . .
H4B H 0.517505 0.320763 1.623942 0.028 Uiso 1 1 calc R U . . .
C5B C 0.44606(14) 0.40323(12) 1.4975(3) 0.0202(4) Uani 1 1 d . . . . .
H5B H 0.405206 0.411047 1.575461 0.024 Uiso 1 1 calc R U . . .
C6B C 0.43974(13) 0.44663(11) 1.3509(3) 0.0150(4) Uani 1 1 d . . . . .
N61B N 0.37399(13) 0.49821(9) 1.3162(3) 0.0186(4) Uani 1 1 d . . . . .
H61C H 0.370239 0.524243 1.223778 0.022 Uiso 1 1 calc R U . . .
H61D H 0.334973 0.505733 1.386136 0.022 Uiso 1 1 calc R U . . .
O1B O 0.60562(9) 0.40688(8) 1.00188(18) 0.0165(3) Uani 1 1 d . . . . .
O2B O 0.68444(11) 0.32453(10) 1.1631(2) 0.0370(5) Uani 1 1 d . . . . .
N1C N 0.09016(11) 0.10985(9) 0.6103(2) 0.0129(4) Uani 1 1 d . . . . .
C2C C 0.07804(13) 0.18591(11) 0.5684(3) 0.0154(4) Uani 1 1 d . . . . .
H2C H 0.028658 0.198808 0.496951 0.019 Uiso 1 1 calc R U . . .
C3C C 0.13280(12) 0.24659(11) 0.6227(2) 0.0142(4) Uani 1 1 d . . . . .
H3C H 0.120917 0.299456 0.589582 0.017 Uiso 1 1 calc R U . . .
C4C C 0.20655(12) 0.22844(10) 0.7280(2) 0.0118(4) Uani 1 1 d . . . . .
C5C C 0.21851(13) 0.14992(10) 0.7735(2) 0.0142(4) Uani 1 1 d . . . . .
H5C H 0.266883 0.135204 0.845857 0.017 Uiso 1 1 calc R U . . .
C6C C 0.15976(13) 0.09318(10) 0.7132(2) 0.0147(4) Uani 1 1 d . . . . .
H6C H 0.169172 0.039946 0.746129 0.018 Uiso 1 1 calc R U . . .
C7C C 0.26897(12) 0.28967(11) 0.7897(2) 0.0114(4) Uani 1 1 d . . . . .
C8C C 0.24322(13) 0.36637(11) 0.8222(2) 0.0145(4) Uani 1 1 d . . . . .
H8C H 0.183881 0.381054 0.804447 0.017 Uiso 1 1 calc R U . . .
C9C C 0.30485(13) 0.42123(11) 0.8808(2) 0.0149(4) Uani 1 1 d . . . . .
H9C H 0.286133 0.473409 0.901239 0.018 Uiso 1 1 calc R U . . .
N10C N 0.38932(11) 0.40432(10) 0.9100(2) 0.0123(3) Uani 1 1 d . . . . .
C11C C 0.41411(13) 0.32962(11) 0.8814(2) 0.0145(4) Uani 1 1 d . . . . .
H11C H 0.473490 0.316071 0.904553 0.017 Uiso 1 1 calc R U . . .
C12C C 0.35762(12) 0.27219(11) 0.8204(2) 0.0147(4) Uani 1 1 d . . . . .
H12C H 0.378476 0.220827 0.799162 0.018 Uiso 1 1 calc R U . . .
O1W O 0.24998(11) 0.51683(11) 0.5534(3) 0.0296(4) Uani 1 1 d . . . . .
H1WA H 0.200060 0.496160 0.556760 0.044 Uiso 1 1 d . U . . .
H1WB H 0.246070 0.561910 0.598080 0.044 Uiso 1 1 d . U . . .


_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 N1A 2.2635(15) 3_556 ?
Cd1 N1A 2.2634(15) . ?
Cd1 O1A 2.2619(16) . ?
Cd1 O1A 2.2619(16) 3_556 ?
Cd1 N1C 2.4540(17) . ?
Cd1 N1C 2.4540(17) 3_556 ?
Cd2 N1B 2.2739(16) . ?
Cd2 N1B 2.2739(16) 3_667 ?
Cd2 O1B 2.2704(13) . ?
Cd2 O1B 2.2704(13) 3_667 ?
Cd2 N10C 2.4275(17) 3_667 ?
Cd2 N10C 2.4275(17) . ?
N1A C2A 1.351(3) . ?
N1A C6A 1.350(3) . ?
C2A C21A 1.527(3) . ?
C2A C3A 1.372(3) . ?
C21A O1A 1.272(2) . ?
C21A O2A 1.240(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.402(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.367(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.414(3) . ?
C6A N61A 1.344(3) . ?
N61A H61A 0.8800 . ?
N61A H61B 0.8800 . ?
N1B C2B 1.359(2) . ?
N1B C6B 1.341(3) . ?
C2B C21B 1.530(3) . ?
C2B C3B 1.371(3) . ?
C21B O1B 1.269(3) . ?
C21B O2B 1.236(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.404(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.368(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.413(3) . ?
C6B N61B 1.353(3) . ?
N61B H61C 0.8800 . ?
N61B H61D 0.8800 . ?
N1C C2C 1.344(3) . ?
N1C C6C 1.343(3) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.382(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.408(3) . ?
C4C C5C 1.391(2) . ?
C4C C7C 1.478(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.386(3) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.392(3) . ?
C7C C12C 1.404(3) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.389(3) . ?
C9C H9C 0.9500 . ?
C9C N10C 1.339(3) . ?
N10C C11C 1.350(2) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.374(3) . ?
C12C H12C 0.9500 . ?
O1W H1WA 0.8506 . ?
O1W H1WB 0.8530 . ?

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
N1A Cd1 N1A 180.0 . 3_556 ?
N1A Cd1 N1C 90.46(5) . 3_556 ?
N1A Cd1 N1C 89.53(5) 3_556 3_556 ?
N1A Cd1 N1C 89.54(5) . . ?
N1A Cd1 N1C 90.47(5) 3_556 . ?
O1A Cd1 N1A 105.69(6) 3_556 . ?
O1A Cd1 N1A 74.31(6) 3_556 3_556 ?
O1A Cd1 N1A 105.69(6) . 3_556 ?
O1A Cd1 N1A 74.31(6) . . ?
O1A Cd1 O1A 180.0 3_556 . ?
O1A Cd1 N1C 89.17(5) . . ?
O1A Cd1 N1C 90.83(5) . 3_556 ?
O1A Cd1 N1C 90.83(5) 3_556 . ?
O1A Cd1 N1C 89.17(5) 3_556 3_556 ?
N1C Cd1 N1C 180.0 3_556 . ?
N1B Cd2 N1B 180.0 3_667 . ?
N1B Cd2 N10C 83.75(6) 3_667 3_667 ?
N1B Cd2 N10C 96.25(6) . 3_667 ?
N1B Cd2 N10C 96.25(6) 3_667 . ?
N1B Cd2 N10C 83.75(6) . . ?
O1B Cd2 N1B 74.22(5) 3_667 3_667 ?
O1B Cd2 N1B 105.78(6) 3_667 . ?
O1B Cd2 N1B 74.22(5) . . ?
O1B Cd2 N1B 105.78(6) . 3_667 ?
O1B Cd2 O1B 180.0 3_667 . ?
O1B Cd2 N10C 91.48(5) . . ?
O1B Cd2 N10C 88.53(5) . 3_667 ?
O1B Cd2 N10C 88.52(5) 3_667 . ?
O1B Cd2 N10C 91.48(5) 3_667 3_667 ?
N10C Cd2 N10C 180.0 3_667 . ?
C2A N1A Cd1 114.43(12) . . ?
C6A N1A Cd1 125.44(14) . . ?
C6A N1A C2A 120.12(17) . . ?
N1A C2A C21A 116.50(16) . . ?
N1A C2A C3A 122.30(19) . . ?
C3A C2A C21A 121.19(19) . . ?
O1A C21A C2A 118.15(17) . . ?
O2A C21A C2A 117.07(17) . . ?
O2A C21A O1A 124.74(19) . . ?
C2A C3A H3A 121.1 . . ?
C2A C3A C4A 117.8(2) . . ?
C4A C3A H3A 121.1 . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A C3A 120.98(19) . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A H5A 120.8 . . ?
C4A C5A C6A 118.4(2) . . ?
C6A C5A H5A 120.8 . . ?
N1A C6A C5A 120.5(2) . . ?
N61A C6A N1A 117.56(19) . . ?
N61A C6A C5A 122.0(2) . . ?
C6A N61A H61A 120.0 . . ?
C6A N61A H61B 120.0 . . ?
H61A N61A H61B 120.0 . . ?
C21A O1A Cd1 116.42(13) . . ?
C2B N1B Cd2 113.96(13) . . ?
C6B N1B Cd2 126.13(13) . . ?
C6B N1B C2B 119.86(17) . . ?
N1B C2B C21B 116.62(18) . . ?
N1B C2B C3B 122.44(19) . . ?
C3B C2B C21B 120.93(19) . . ?
O1B C21B C2B 118.19(18) . . ?
O2B C21B C2B 117.0(2) . . ?
O2B C21B O1B 124.8(2) . . ?
C2B C3B H3B 121.1 . . ?
C2B C3B C4B 117.8(2) . . ?
C4B C3B H3B 121.1 . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.4(2) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 120.5 . . ?
C4B C5B C6B 118.9(2) . . ?
C6B C5B H5B 120.5 . . ?
N1B C6B C5B 120.51(19) . . ?
N1B C6B N61B 118.61(19) . . ?
N61B C6B C5B 120.9(2) . . ?
C6B N61B H61C 120.0 . . ?
C6B N61B H61D 120.0 . . ?
H61C N61B H61D 120.0 . . ?
C21B O1B Cd2 116.25(13) . . ?
C2C N1C Cd1 124.74(13) . . ?
C6C N1C Cd1 118.32(12) . . ?
C6C N1C C2C 116.83(17) . . ?
N1C C2C H2C 117.9 . . ?
N1C C2C C3C 124.22(18) . . ?
C3C C2C H2C 117.9 . . ?
C2C C3C H3C 120.7 . . ?
C2C C3C C4C 118.62(17) . . ?
C4C C3C H3C 120.7 . . ?
C3C C4C C7C 122.02(17) . . ?
C5C C4C C3C 117.26(17) . . ?
C5C C4C C7C 120.71(17) . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C C4C 119.91(18) . . ?
C6C C5C H5C 120.0 . . ?
N1C C6C C5C 123.14(17) . . ?
N1C C6C H6C 118.4 . . ?
C5C C6C H6C 118.4 . . ?
C8C C7C C4C 122.19(16) . . ?
C8C C7C C12C 116.94(17) . . ?
C12C C7C C4C 120.86(16) . . ?
C7C C8C H8C 120.2 . . ?
C9C C8C C7C 119.55(18) . . ?
C9C C8C H8C 120.2 . . ?
C8C C9C H9C 118.3 . . ?
N10C C9C C8C 123.32(17) . . ?
N10C C9C H9C 118.3 . . ?
C9C N10C Cd2 124.30(12) . . ?
C9C N10C C11C 117.17(17) . . ?
C11C N10C Cd2 118.48(13) . . ?
N10C C11C H11C 118.4 . . ?
N10C C11C C12C 123.19(18) . . ?
C12C C11C H11C 118.4 . . ?
C7C C12C H12C 120.1 . . ?
C11C C12C C7C 119.79(18) . . ?
C11C C12C H12C 120.1 . . ?
H1WA O1W H1WB 104.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N61A H61B O2B 0.88 2.07 2.879(2) 151.8 4_465 yes
N61B H61D O1W 0.88 2.00 2.876(3) 176.2 1_556 yes
O1W H1WA O2A 0.85 1.94 2.790(2) 173.1 4_566 yes

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
Cd1 N1A C2A C21A -2.03(19) . . . . ?
Cd1 N1A C2A C3A 178.92(14) . . . . ?
Cd1 N1A C6A C5A -178.80(13) . . . . ?
Cd1 N1A C6A N61A 0.9(3) . . . . ?
Cd1 N1C C2C C3C -175.24(16) . . . . ?
Cd1 N1C C6C C5C 175.25(16) . . . . ?
Cd2 N1B C2B C21B -1.4(2) . . . . ?
Cd2 N1B C2B C3B 179.95(15) . . . . ?
Cd2 N1B C6B C5B -179.95(13) . . . . ?
Cd2 N1B C6B N61B 1.2(2) . . . . ?
Cd2 N10C C11C C12C -175.74(16) . . . . ?
N1A C2A C21A O1A 4.7(2) . . . . ?
N1A C2A C21A O2A -172.99(16) . . . . ?
N1A C2A C3A C4A 0.0(3) . . . . ?
C2A N1A C6A C5A -0.2(3) . . . . ?
C2A N1A C6A N61A 179.48(17) . . . . ?
C2A C21A O1A Cd1 -4.8(2) . . . . ?
C2A C3A C4A C5A -0.1(3) . . . . ?
C21A C2A C3A C4A -179.04(17) . . . . ?
C3A C2A C21A O1A -176.25(17) . . . . ?
C3A C2A C21A O2A 6.1(3) . . . . ?
C3A C4A C5A C6A 0.1(3) . . . . ?
C4A C5A C6A N1A 0.1(3) . . . . ?
C4A C5A C6A N61A -179.6(2) . . . . ?
C6A N1A C2A C21A 179.27(16) . . . . ?
C6A N1A C2A C3A 0.2(3) . . . . ?
O2A C21A O1A Cd1 172.68(14) . . . . ?
N1B C2B C21B O1B -5.7(3) . . . . ?
N1B C2B C21B O2B 175.25(19) . . . . ?
N1B C2B C3B C4B 0.4(3) . . . . ?
C2B N1B C6B C5B 2.6(3) . . . . ?
C2B N1B C6B N61B -176.29(17) . . . . ?
C2B C21B O1B Cd2 9.8(2) . . . . ?
C2B C3B C4B C5B 1.2(3) . . . . ?
C21B C2B C3B C4B -178.20(18) . . . . ?
C3B C2B C21B O1B 172.93(18) . . . . ?
C3B C2B C21B O2B -6.1(3) . . . . ?
C3B C4B C5B C6B -0.9(3) . . . . ?
C4B C5B C6B N1B -1.0(3) . . . . ?
C4B C5B C6B N61B 177.85(19) . . . . ?
C6B N1B C2B C21B 176.32(16) . . . . ?
C6B N1B C2B C3B -2.3(3) . . . . ?
O2B C21B O1B Cd2 -171.23(18) . . . . ?
N1C C2C C3C C4C 0.3(3) . . . . ?
C2C N1C C6C C5C -1.1(3) . . . . ?
C2C C3C C4C C5C -1.3(3) . . . . ?
C2C C3C C4C C7C 179.14(19) . . . . ?
C3C C4C C5C C6C 1.1(3) . . . . ?
C3C C4C C7C C8C 33.7(3) . . . . ?
C3C C4C C7C C12C -147.3(2) . . . . ?
C4C C5C C6C N1C 0.1(3) . . . . ?
C4C C7C C8C C9C 179.67(19) . . . . ?
C4C C7C C12C C11C -178.46(19) . . . . ?
C5C C4C C7C C8C -145.9(2) . . . . ?
C5C C4C C7C C12C 33.2(3) . . . . ?
C6C N1C C2C C3C 0.9(3) . . . . ?
C7C C4C C5C C6C -179.36(19) . . . . ?
C7C C8C C9C N10C -0.7(3) . . . . ?
C8C C7C C12C C11C 0.6(3) . . . . ?
C8C C9C N10C Cd2 176.91(15) . . . . ?
C8C C9C N10C C11C -0.6(3) . . . . ?
C9C N10C C11C C12C 1.9(3) . . . . ?
N10C C11C C12C C7C -2.0(3) . . . . ?
C12C C7C C8C C9C 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.703

# start Validation Reply Form
_vrf_PLAT420_Compound2           
;
PROBLEM: D-H Bond Without Acceptor  Ow       --HwB      .     Please Check 
RESPONSE: The lattice water molecule is somewhat trapped in the structure and
only forms a hydrogen bonding interaction with a carboxylate oxygen atom of the
6apic ligand by means of one of its hydrogen atoms. The second hydrogen atom does
not have any appropriate acceptor in the surrounding as to provide a good 
interaction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 2332182'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly[bis(6-aminopyridine-2-carboxylato-k2N,kO)(mu-1,3-di(4-pyridyl)propane-kN:kN')dicadmium(II)] heptahydrate"
_chemical_formula_moiety         '2(C25 H24 Cd N6 O4), 7(H2 O)'
_chemical_formula_sum            'C50 H62 Cd2 N12 O15'
_chemical_formula_weight         1295.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.0218(8)
_cell_length_b                   12.7604(3)
_cell_length_c                   23.0865(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.335(6)
_cell_angle_gamma                90
_cell_volume                     5597.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.0860
_cell_measurement_theta_min      1.8760
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  64.00   1.00   30.00    --  -23.50   0.00 -30.00   25
  2  ω     -9.00  19.00   1.00   30.00    --  -23.50 -99.00-120.00   28
  3  ω     41.00 115.00   1.00   30.00    --   24.74 178.00  90.00   74
  4  ω    -42.00  91.00   1.00   30.00    --   24.74 -19.00  60.00  133
  5  ω     72.00 110.00   1.00   30.00    --   24.74 178.00 -30.00   38
  6  ω    -11.00  16.00   1.00   30.00    --  -23.50 -99.00 120.00   27
  7  ω     41.00  76.00   1.00   30.00    --   24.74 178.00 -30.00   35
  8  ω     56.00  85.00   1.00   30.00    --   24.74 160.00  28.00   29
  9  ω      9.00  76.00   1.00   30.00    --   24.74 -99.00  90.00   67
 10  ω    -37.00  31.00   1.00   30.00    --   24.74 -19.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205166000
_diffrn_orient_matrix_UB_12      -0.0128368000
_diffrn_orient_matrix_UB_13      -0.0326694000
_diffrn_orient_matrix_UB_21      -0.0029132000
_diffrn_orient_matrix_UB_22      0.0539572000
_diffrn_orient_matrix_UB_23      -0.0080536000
_diffrn_orient_matrix_UB_31      0.0310766000
_diffrn_orient_matrix_UB_32      -0.0033888000
_diffrn_orient_matrix_UB_33      -0.0048279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7238
_reflns_number_total             11233
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All H(H) groups, All O(H,H) groups
2.a Everything fixed:
 H1WA, H1WB, H2WA, H2WB, H3WA, H3WB, H4WA, H4WB, H5WA, H5WB, H7WA, H7WB
2.b Riding coordinates:
 O6W(H6WA), O6W(H6WB)
2.c Secondary CH2 refined with riding coordinates:
 C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB), C7F(H7FA,H7FB), C8F(H8FA,
 H8FB), C9F(H9FA,H9FB)
2.d Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C3B(H3B), C4B(H4B), C5B(H5B), C2C(H2C),
 C3C(H3C), C5C(H5C), C6C(H6C), C11C(H11C), C12C(H12C), C14C(H14C), C15C(H15C),
 C3D(H3D), C4D(H4D), C5D(H5D), C3E(H3E), C4E(H4E), C5E(H5E), C2F(H2F), C3F(H3F),
  C5F(H5F), C6F(H6F), C11F(H11F), C12F(H12F), C14F(H14F), C15F(H15F)
2.e X=CH2 refined with riding coordinates:
 N61A(H61A,H61B), N61B(H61C,H61D), N61D(H61E,H61F), N61E(H61G,H61H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.68327(2) 0.12697(3) 0.17724(2) 0.02171(13) Uani 1 1 d . . . . .
Cd2 Cd 0.81294(2) -0.15712(3) 0.51295(2) 0.02154(13) Uani 1 1 d . . . . .
N1A N 0.6266(2) 0.0036(3) 0.0986(2) 0.0203(11) Uani 1 1 d . . . . .
C2A C 0.6516(3) -0.0064(4) 0.0534(3) 0.0227(14) Uani 1 1 d . . . . .
C21A C 0.7168(3) 0.0570(4) 0.0640(3) 0.0238(14) Uani 1 1 d . . . . .
C3A C 0.6201(3) -0.0700(4) -0.0002(3) 0.0261(15) Uani 1 1 d . . . . .
H3A H 0.638501 -0.075255 -0.031150 0.031 Uiso 1 1 calc R U . . .
C4A C 0.5606(3) -0.1257(5) -0.0067(3) 0.0310(16) Uani 1 1 d . . . . .
H4A H 0.536772 -0.168269 -0.043439 0.037 Uiso 1 1 calc R U . . .
C5A C 0.5361(3) -0.1198(5) 0.0390(3) 0.0305(16) Uani 1 1 d . . . . .
H5A H 0.496637 -0.160398 0.035218 0.037 Uiso 1 1 calc R U . . .
C6A C 0.5699(3) -0.0528(4) 0.0920(3) 0.0239(14) Uani 1 1 d . . . . .
N61A N 0.5466(3) -0.0440(4) 0.1381(3) 0.0344(14) Uani 1 1 d . . . . .
H61A H 0.568527 -0.002328 0.171058 0.041 Uiso 1 1 calc R U . . .
H61B H 0.509631 -0.079931 0.135086 0.041 Uiso 1 1 calc R U . . .
O1A O 0.73424(19) 0.1296(3) 0.1052(2) 0.0223(9) Uani 1 1 d . . . . .
O2A O 0.7481(2) 0.0337(3) 0.0304(2) 0.0294(11) Uani 1 1 d . . . . .
N1B N 0.5947(2) 0.2540(4) 0.1263(3) 0.0227(12) Uani 1 1 d . . . . .
C2B C 0.5548(3) 0.2723(5) 0.1588(3) 0.0247(15) Uani 1 1 d . . . . .
C21B C 0.5709(3) 0.2111(5) 0.2191(3) 0.0264(15) Uani 1 1 d . . . . .
C3B C 0.4993(3) 0.3417(5) 0.1363(4) 0.0336(17) Uani 1 1 d . . . . .
H3B H 0.473128 0.355123 0.160438 0.040 Uiso 1 1 calc R U . . .
C4B C 0.4818(3) 0.3921(5) 0.0780(4) 0.0340(17) Uani 1 1 d . . . . .
H4B H 0.443107 0.439097 0.061720 0.041 Uiso 1 1 calc R U . . .
C5B C 0.5208(3) 0.3737(4) 0.0438(3) 0.0267(15) Uani 1 1 d . . . . .
H5B H 0.508717 0.405820 0.003298 0.032 Uiso 1 1 calc R U . . .
C6B C 0.5796(3) 0.3051(4) 0.0711(3) 0.0237(14) Uani 1 1 d . . . . .
N61B N 0.6219(2) 0.2912(4) 0.0412(2) 0.0263(12) Uani 1 1 d . . . . .
H61C H 0.658599 0.249263 0.057891 0.032 Uiso 1 1 calc R U . . .
H61D H 0.612822 0.324021 0.004954 0.032 Uiso 1 1 calc R U . . .
O1B O 0.6156(2) 0.1350(3) 0.2324(2) 0.0283(10) Uani 1 1 d . . . . .
O2B O 0.5396(2) 0.2347(4) 0.2518(2) 0.0386(12) Uani 1 1 d . . . . .
N1C N 0.7585(2) 0.2605(4) 0.2321(3) 0.0232(12) Uani 1 1 d . . . . .
C2C C 0.7867(3) 0.2704(5) 0.2955(3) 0.0289(15) Uani 1 1 d . . . . .
H2C H 0.777082 0.217863 0.319855 0.035 Uiso 1 1 calc R U . . .
C3C C 0.8295(3) 0.3539(4) 0.3279(3) 0.0276(15) Uani 1 1 d . . . . .
H3C H 0.849607 0.357164 0.373411 0.033 Uiso 1 1 calc R U . . .
C4C C 0.8427(3) 0.4333(4) 0.2927(3) 0.0238(14) Uani 1 1 d . . . . .
C5C C 0.8123(3) 0.4226(5) 0.2273(3) 0.0250(14) Uani 1 1 d . . . . .
H5C H 0.820251 0.474755 0.201776 0.030 Uiso 1 1 calc R U . . .
C6C C 0.7704(3) 0.3376(4) 0.1978(3) 0.0230(14) Uani 1 1 d . . . . .
H6C H 0.749331 0.333214 0.152353 0.028 Uiso 1 1 calc R U . . .
C7C C 0.8866(3) 0.5274(4) 0.3249(3) 0.0237(14) Uani 1 1 d . . . . .
H7CA H 0.933585 0.520726 0.325152 0.028 Uiso 1 1 calc R U . . .
H7CB H 0.893047 0.530620 0.369970 0.028 Uiso 1 1 calc R U . . .
C8C C 0.8511(3) 0.6292(4) 0.2900(3) 0.0266(15) Uani 1 1 d . . . . .
H8CA H 0.848222 0.627843 0.246060 0.032 Uiso 1 1 calc R U . . .
H8CB H 0.802517 0.632077 0.286404 0.032 Uiso 1 1 calc R U . . .
C9C C 0.8907(3) 0.7276(4) 0.3243(3) 0.0259(15) Uani 1 1 d . . . . .
H9CA H 0.901227 0.723467 0.370319 0.031 Uiso 1 1 calc R U . . .
H9CB H 0.935891 0.732172 0.320718 0.031 Uiso 1 1 calc R U . . .
C10C C 0.8474(3) 0.8243(4) 0.2954(3) 0.0212(14) Uani 1 1 d . . . . .
C11C C 0.7907(3) 0.8492(4) 0.3088(3) 0.0241(14) Uani 1 1 d . . . . .
H11C H 0.780464 0.806874 0.337565 0.029 Uiso 1 1 calc R U . . .
C12C C 0.7492(3) 0.9353(5) 0.2802(3) 0.0239(14) Uani 1 1 d . . . . .
H12C H 0.710726 0.950779 0.290094 0.029 Uiso 1 1 calc R U . . .
N13C N 0.7611(2) 0.9980(4) 0.2392(2) 0.0219(12) Uani 1 1 d . . . . .
C14C C 0.8168(3) 0.9753(5) 0.2280(3) 0.0263(15) Uani 1 1 d . . . . .
H14C H 0.827540 1.020640 0.200770 0.032 Uiso 1 1 calc R U . . .
C15C C 0.8599(3) 0.8890(5) 0.2539(3) 0.0243(14) Uani 1 1 d . . . . .
H15C H 0.897779 0.874860 0.242993 0.029 Uiso 1 1 calc R U . . .
N1D N 0.8950(2) -0.1066(4) 0.6171(2) 0.0210(11) Uani 1 1 d . . . . .
C2D C 0.9359(3) -0.1853(4) 0.6527(3) 0.0180(13) Uani 1 1 d . . . . .
C21D C 0.9213(3) -0.2942(4) 0.6219(3) 0.0223(14) Uani 1 1 d . . . . .
C3D C 0.9886(3) -0.1693(5) 0.7129(3) 0.0245(14) Uani 1 1 d . . . . .
H3D H 1.017392 -0.225751 0.736671 0.029 Uiso 1 1 calc R U . . .
C4D C 0.9990(3) -0.0679(4) 0.7386(3) 0.0245(14) Uani 1 1 d . . . . .
H4D H 1.034885 -0.054998 0.780317 0.029 Uiso 1 1 calc R U . . .
C5D C 0.9574(3) 0.0123(4) 0.7033(3) 0.0225(14) Uani 1 1 d . . . . .
H5D H 0.963760 0.081218 0.720367 0.027 Uiso 1 1 calc R U . . .
C6D C 0.9051(3) -0.0086(5) 0.6413(3) 0.0250(15) Uani 1 1 d . . . . .
N61D N 0.8632(2) 0.0688(4) 0.6039(3) 0.0287(13) Uani 1 1 d . . . . .
H61E H 0.830811 0.054192 0.565256 0.034 Uiso 1 1 calc R U . . .
H61F H 0.868452 0.133554 0.618329 0.034 Uiso 1 1 calc R U . . .
O1D O 0.87721(19) -0.2999(3) 0.5639(2) 0.0235(10) Uani 1 1 d . . . . .
O2D O 0.9540(2) -0.3692(3) 0.6564(2) 0.0299(10) Uani 1 1 d . . . . .
N1E N 0.8836(2) -0.0894(4) 0.4673(2) 0.0216(11) Uani 1 1 d . . . . .
C2E C 0.8653(3) 0.0083(4) 0.4403(3) 0.0207(14) Uani 1 1 d . . . . .
C21E C 0.8023(3) 0.0592(5) 0.4452(3) 0.0256(15) Uani 1 1 d . . . . .
C3E C 0.9007(3) 0.0584(5) 0.4115(3) 0.0244(14) Uani 1 1 d . . . . .
H3E H 0.886826 0.126442 0.393888 0.029 Uiso 1 1 calc R U . . .
C4E C 0.9581(3) 0.0083(4) 0.4083(3) 0.0225(14) Uani 1 1 d . . . . .
H4E H 0.983438 0.041771 0.387887 0.027 Uiso 1 1 calc R U . . .
C5E C 0.9774(3) -0.0879(5) 0.4342(3) 0.0225(14) Uani 1 1 d . . . . .
H5E H 1.016022 -0.123050 0.431844 0.027 Uiso 1 1 calc R U . . .
C6E C 0.9395(3) -0.1355(4) 0.4650(3) 0.0214(14) Uani 1 1 d . . . . .
N61E N 0.9585(2) -0.2324(4) 0.4917(2) 0.0238(12) Uani 1 1 d . . . . .
H61G H 0.934157 -0.263051 0.509833 0.029 Uiso 1 1 calc R U . . .
H61H H 0.995139 -0.264340 0.490705 0.029 Uiso 1 1 calc R U . . .
O1E O 0.76618(19) 0.0033(3) 0.4662(2) 0.0293(11) Uani 1 1 d . . . . .
O2E O 0.7903(2) 0.1524(3) 0.4290(2) 0.0325(11) Uani 1 1 d . . . . .
N1F N 0.7419(2) -0.2671(4) 0.4314(3) 0.0247(12) Uani 1 1 d . . . . .
C2F C 0.6805(3) -0.2293(5) 0.3863(3) 0.0268(15) Uani 1 1 d . . . . .
H2F H 0.667888 -0.158972 0.390147 0.032 Uiso 1 1 calc R U . . .
C3F C 0.6358(3) -0.2876(5) 0.3357(3) 0.0286(15) Uani 1 1 d . . . . .
H3F H 0.592617 -0.258243 0.305923 0.034 Uiso 1 1 calc R U . . .
C4F C 0.6535(3) -0.3905(5) 0.3277(3) 0.0285(16) Uani 1 1 d . . . . .
C5F C 0.7165(3) -0.4281(5) 0.3736(3) 0.0311(16) Uani 1 1 d . . . . .
H5F H 0.730729 -0.497629 0.370210 0.037 Uiso 1 1 calc R U . . .
C6F C 0.7589(3) -0.3665(4) 0.4243(3) 0.0273(15) Uani 1 1 d . . . . .
H6F H 0.801587 -0.395011 0.455338 0.033 Uiso 1 1 calc R U . . .
C7F C 0.6077(3) -0.4537(5) 0.2694(3) 0.0345(17) Uani 1 1 d . . . . .
H7FA H 0.559681 -0.423579 0.250450 0.041 Uiso 1 1 calc R U . . .
H7FB H 0.604284 -0.526466 0.282719 0.041 Uiso 1 1 calc R U . . .
C8F C 0.6360(3) -0.4559(5) 0.2184(3) 0.0295(16) Uani 1 1 d . . . . .
H8FA H 0.685614 -0.479409 0.238464 0.035 Uiso 1 1 calc R U . . .
H8FB H 0.608689 -0.507555 0.185004 0.035 Uiso 1 1 calc R U . . .
C9F C 0.6319(3) -0.3497(5) 0.1871(3) 0.0274(15) Uani 1 1 d . . . . .
H9FA H 0.581748 -0.329664 0.163584 0.033 Uiso 1 1 calc R U . . .
H9FB H 0.654886 -0.296818 0.221044 0.033 Uiso 1 1 calc R U . . .
C10F C 0.6658(3) -0.3466(5) 0.1412(3) 0.0239(14) Uani 1 1 d . . . . .
C11F C 0.6631(3) -0.4322(5) 0.1018(3) 0.0282(15) Uani 1 1 d . . . . .
H11F H 0.638529 -0.494068 0.102978 0.034 Uiso 1 1 calc R U . . .
C12F C 0.6962(3) -0.4264(5) 0.0614(3) 0.0254(15) Uani 1 1 d . . . . .
H12F H 0.693568 -0.484891 0.034957 0.030 Uiso 1 1 calc R U . . .
N13F N 0.7321(2) -0.3408(4) 0.0581(2) 0.0239(12) Uani 1 1 d . . . . .
C14F C 0.7336(3) -0.2586(5) 0.0949(3) 0.0252(15) Uani 1 1 d . . . . .
H14F H 0.757561 -0.197110 0.092170 0.030 Uiso 1 1 calc R U . . .
C15F C 0.7025(3) -0.2586(5) 0.1362(3) 0.0245(14) Uani 1 1 d . . . . .
H15F H 0.705823 -0.198449 0.161552 0.029 Uiso 1 1 calc R U . . .
O1W O 0.8716(2) 0.2172(3) 0.1443(2) 0.0319(11) Uani 1 1 d . . . . .
H1WA H 0.889240 0.173650 0.126840 0.048 Uiso 1 1 d . U . . .
H1WB H 0.831140 0.189950 0.136130 0.048 Uiso 1 1 d . U . . .
O2W O 0.9059(2) 0.1926(3) -0.0089(2) 0.0414(13) Uani 1 1 d . . . . .
H2WA H 0.903090 0.158700 0.021660 0.036 Uiso 1 1 d . . . . .
H2WB H 0.869050 0.233160 -0.022550 0.054 Uiso 1 1 d . U . . .
O3W O 0.8944(2) 0.0477(3) 0.0789(2) 0.0366(12) Uani 1 1 d . . . . .
H3WA H 0.850380 0.034860 0.064060 0.055 Uiso 1 1 d . U . . .
H3WB H 0.913660 -0.007230 0.101060 0.055 Uiso 1 1 d . U . . .
O4W O 0.6269(2) 0.0304(4) 0.3501(2) 0.0484(14) Uani 1 1 d . . . . .
H4WA H 0.669370 0.035680 0.378960 0.073 Uiso 1 1 d . U . . .
H4WB H 0.628760 0.059580 0.316980 0.073 Uiso 1 1 d . U . . .
O5W O 0.5521(2) 0.1362(3) 0.4099(2) 0.0460(13) Uani 1 1 d . . . . .
H5WA H 0.583070 0.101060 0.401250 0.069 Uiso 1 1 d . U . . .
H5WB H 0.563580 0.200780 0.405360 0.069 Uiso 1 1 d . U . . .
O6W O 0.5690(2) 0.3317(3) 0.3660(2) 0.0394(12) Uani 1 1 d . . . . .
H6WA H 0.613469 0.333481 0.377733 0.059 Uiso 1 1 d R U . . .
H6WB H 0.551819 0.317191 0.326383 0.059 Uiso 1 1 d R U . . .
O7W O 0.7096(2) 0.3256(4) 0.4278(3) 0.077(2) Uani 1 1 d . . . . .
H7WA H 0.725320 0.358690 0.464060 0.115 Uiso 1 1 d . U . . .
H7WB H 0.733640 0.269290 0.436430 0.115 Uiso 1 1 d . U . . .


_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 N1A 2.312(5) . ?
Cd1 O1A 2.333(4) . ?
Cd1 N1B 2.368(5) . ?
Cd1 O1B 2.282(4) . ?
Cd1 N1C 2.301(5) . ?
Cd1 N13C 2.330(5) 1_545 ?
Cd2 N1D 2.371(5) . ?
Cd2 O1D 2.273(4) . ?
Cd2 N1E 2.325(4) . ?
Cd2 O1E 2.327(4) . ?
Cd2 N1F 2.311(5) . ?
Cd2 N13F 2.344(4) 4_556 ?
N1A C2A 1.359(7) . ?
N1A C6A 1.344(7) . ?
C2A C21A 1.520(7) . ?
C2A C3A 1.387(8) . ?
C21A O1A 1.264(7) . ?
C21A O2A 1.247(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.358(8) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.410(8) . ?
C6A N61A 1.353(7) . ?
N61A H61A 0.8800 . ?
N61A H61B 0.8800 . ?
N1B C2B 1.364(7) . ?
N1B C6B 1.342(7) . ?
C2B C21B 1.502(9) . ?
C2B C3B 1.378(8) . ?
C21B O1B 1.293(7) . ?
C21B O2B 1.230(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.393(9) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.378(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.424(8) . ?
C6B N61B 1.352(7) . ?
N61B H61C 0.8800 . ?
N61B H61D 0.8800 . ?
N1C C2C 1.331(8) . ?
N1C C6C 1.351(7) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.389(8) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.399(8) . ?
C4C C5C 1.371(8) . ?
C4C C7C 1.503(8) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.379(8) . ?
C6C H6C 0.9500 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.542(8) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C9C 1.528(8) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.508(7) . ?
C10C C11C 1.389(7) . ?
C10C C15C 1.372(8) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.383(8) . ?
C12C H12C 0.9500 . ?
C12C N13C 1.342(7) . ?
N13C C14C 1.335(6) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.388(8) . ?
C15C H15C 0.9500 . ?
N1D C2D 1.349(7) . ?
N1D C6D 1.349(7) . ?
C2D C21D 1.532(8) . ?
C2D C3D 1.372(8) . ?
C21D O1D 1.263(7) . ?
C21D O2D 1.246(7) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.400(8) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.366(8) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.408(8) . ?
C6D N61D 1.359(7) . ?
N61D H61E 0.8800 . ?
N61D H61F 0.8800 . ?
N1E C2E 1.373(7) . ?
N1E C6E 1.334(7) . ?
C2E C21E 1.522(7) . ?
C2E C3E 1.353(7) . ?
C21E O1E 1.278(6) . ?
C21E O2E 1.241(7) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.395(7) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.350(8) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.413(8) . ?
C6E N61E 1.362(7) . ?
N61E H61G 0.8800 . ?
N61E H61H 0.8800 . ?
N1F C2F 1.354(7) . ?
N1F C6F 1.346(7) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.364(8) . ?
C3F H3F 0.9500 . ?
C3F C4F 1.400(8) . ?
C4F C5F 1.381(9) . ?
C4F C7F 1.511(8) . ?
C5F H5F 0.9500 . ?
C5F C6F 1.373(8) . ?
C6F H6F 0.9500 . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C7F C8F 1.528(8) . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F C9F 1.522(8) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C9F C10F 1.509(8) . ?
C10F C11F 1.406(8) . ?
C10F C15F 1.395(7) . ?
C11F H11F 0.9500 . ?
C11F C12F 1.386(8) . ?
C12F H12F 0.9500 . ?
C12F N13F 1.347(7) . ?
N13F C14F 1.341(7) . ?
C14F H14F 0.9500 . ?
C14F C15F 1.367(8) . ?
C15F H15F 0.9500 . ?
O1W H1WA 0.8583 . ?
O1W H1WB 0.8616 . ?
O2W H2WA 0.8503 . ?
O2W H2WB 0.8710 . ?
O3W H3WA 0.8546 . ?
O3W H3WB 0.8602 . ?
O4W H4WA 0.8590 . ?
O4W H4WB 0.8658 . ?
O5W H5WA 0.8799 . ?
O5W H5WB 0.8768 . ?
O6W H6WA 0.8540 . ?
O6W H6WB 0.8478 . ?
O7W H7WA 0.8662 . ?
O7W H7WB 0.8518 . ?

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
N1A Cd1 O1A 71.89(14) . . ?
N1A Cd1 N1B 92.58(16) . . ?
N1A Cd1 N13C 89.51(16) . 1_545 ?
O1A Cd1 N1B 98.01(15) . . ?
O1B Cd1 N1A 103.56(15) . . ?
O1B Cd1 O1A 169.61(14) . . ?
O1B Cd1 N1B 72.58(16) . . ?
O1B Cd1 N1C 96.07(15) . . ?
O1B Cd1 N13C 97.51(15) . 1_545 ?
N1C Cd1 N1A 159.77(16) . . ?
N1C Cd1 O1A 87.94(15) . . ?
N1C Cd1 N1B 88.62(16) . . ?
N1C Cd1 N13C 92.77(17) . 1_545 ?
N13C Cd1 O1A 91.85(15) 1_545 . ?
N13C Cd1 N1B 170.09(16) 1_545 . ?
O1D Cd2 N1D 71.33(15) . . ?
O1D Cd2 N1E 100.27(14) . . ?
O1D Cd2 O1E 169.95(13) . . ?
O1D Cd2 N1F 88.19(16) . . ?
O1D Cd2 N13F 98.33(15) . 4_556 ?
N1E Cd2 N1D 91.70(16) . . ?
N1E Cd2 O1E 71.81(14) . . ?
N1E Cd2 N13F 158.68(16) . 4_556 ?
O1E Cd2 N1D 102.18(15) . . ?
O1E Cd2 N13F 88.48(15) . 4_556 ?
N1F Cd2 N1D 158.05(16) . . ?
N1F Cd2 N1E 99.88(16) . . ?
N1F Cd2 O1E 99.14(16) . . ?
N1F Cd2 N13F 91.00(16) . 4_556 ?
N13F Cd2 N1D 84.46(16) 4_556 . ?
C2A N1A Cd1 115.4(3) . . ?
C6A N1A Cd1 126.0(4) . . ?
C6A N1A C2A 118.5(5) . . ?
N1A C2A C21A 116.4(5) . . ?
N1A C2A C3A 123.1(5) . . ?
C3A C2A C21A 120.5(5) . . ?
O1A C21A C2A 117.5(5) . . ?
O2A C21A C2A 116.9(5) . . ?
O2A C21A O1A 125.6(5) . . ?
C2A C3A H3A 121.3 . . ?
C2A C3A C4A 117.3(6) . . ?
C4A C3A H3A 121.3 . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.7(6) . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A H5A 120.4 . . ?
C4A C5A C6A 119.3(5) . . ?
C6A C5A H5A 120.4 . . ?
N1A C6A C5A 121.1(5) . . ?
N1A C6A N61A 117.9(6) . . ?
N61A C6A C5A 121.0(5) . . ?
C6A N61A H61A 120.0 . . ?
C6A N61A H61B 120.0 . . ?
H61A N61A H61B 120.0 . . ?
C21A O1A Cd1 116.9(3) . . ?
C2B N1B Cd1 112.4(4) . . ?
C6B N1B Cd1 128.3(4) . . ?
C6B N1B C2B 119.3(5) . . ?
N1B C2B C21B 118.3(5) . . ?
N1B C2B C3B 121.6(6) . . ?
C3B C2B C21B 120.1(6) . . ?
O1B C21B C2B 117.6(5) . . ?
O2B C21B C2B 118.2(6) . . ?
O2B C21B O1B 124.2(6) . . ?
C2B C3B H3B 120.3 . . ?
C2B C3B C4B 119.4(6) . . ?
C4B C3B H3B 120.3 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.1(6) . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 121.1 . . ?
C4B C5B C6B 117.8(6) . . ?
C6B C5B H5B 121.1 . . ?
N1B C6B C5B 121.8(5) . . ?
N1B C6B N61B 118.8(5) . . ?
N61B C6B C5B 119.4(6) . . ?
C6B N61B H61C 120.0 . . ?
C6B N61B H61D 120.0 . . ?
H61C N61B H61D 120.0 . . ?
C21B O1B Cd1 117.7(4) . . ?
C2C N1C Cd1 123.6(4) . . ?
C2C N1C C6C 118.0(5) . . ?
C6C N1C Cd1 118.2(4) . . ?
N1C C2C H2C 118.4 . . ?
N1C C2C C3C 123.1(6) . . ?
C3C C2C H2C 118.4 . . ?
C2C C3C H3C 120.5 . . ?
C2C C3C C4C 119.1(6) . . ?
C4C C3C H3C 120.5 . . ?
C3C C4C C7C 121.5(6) . . ?
C5C C4C C3C 117.0(6) . . ?
C5C C4C C7C 121.5(5) . . ?
C4C C5C H5C 119.3 . . ?
C4C C5C C6C 121.3(6) . . ?
C6C C5C H5C 119.3 . . ?
N1C C6C C5C 121.5(6) . . ?
N1C C6C H6C 119.3 . . ?
C5C C6C H6C 119.3 . . ?
C4C C7C H7CA 109.5 . . ?
C4C C7C H7CB 109.5 . . ?
C4C C7C C8C 110.9(5) . . ?
H7CA C7C H7CB 108.0 . . ?
C8C C7C H7CA 109.5 . . ?
C8C C7C H7CB 109.5 . . ?
C7C C8C H8CA 109.0 . . ?
C7C C8C H8CB 109.0 . . ?
H8CA C8C H8CB 107.8 . . ?
C9C C8C C7C 112.8(5) . . ?
C9C C8C H8CA 109.0 . . ?
C9C C8C H8CB 109.0 . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 108.1 . . ?
C10C C9C C8C 110.6(5) . . ?
C10C C9C H9CA 109.5 . . ?
C10C C9C H9CB 109.5 . . ?
C11C C10C C9C 120.1(5) . . ?
C15C C10C C9C 122.8(5) . . ?
C15C C10C C11C 117.1(5) . . ?
C10C C11C H11C 119.9 . . ?
C12C C11C C10C 120.1(5) . . ?
C12C C11C H11C 119.9 . . ?
C11C C12C H12C 118.7 . . ?
N13C C12C C11C 122.7(5) . . ?
N13C C12C H12C 118.7 . . ?
C12C N13C Cd1 124.1(4) . 1_565 ?
C14C N13C Cd1 118.6(4) . 1_565 ?
C14C N13C C12C 116.8(5) . . ?
N13C C14C H14C 118.2 . . ?
N13C C14C C15C 123.6(5) . . ?
C15C C14C H14C 118.2 . . ?
C10C C15C C14C 119.6(5) . . ?
C10C C15C H15C 120.2 . . ?
C14C C15C H15C 120.2 . . ?
C2D N1D Cd2 114.5(4) . . ?
C2D N1D C6D 119.4(5) . . ?
C6D N1D Cd2 126.1(4) . . ?
N1D C2D C21D 116.3(5) . . ?
N1D C2D C3D 122.3(5) . . ?
C3D C2D C21D 121.4(5) . . ?
O1D C21D C2D 117.1(5) . . ?
O2D C21D C2D 116.9(6) . . ?
O2D C21D O1D 126.0(6) . . ?
C2D C3D H3D 120.7 . . ?
C2D C3D C4D 118.6(6) . . ?
C4D C3D H3D 120.7 . . ?
C3D C4D H4D 120.2 . . ?
C5D C4D C3D 119.7(6) . . ?
C5D C4D H4D 120.2 . . ?
C4D C5D H5D 120.4 . . ?
C4D C5D C6D 119.1(5) . . ?
C6D C5D H5D 120.4 . . ?
N1D C6D C5D 120.8(6) . . ?
N1D C6D N61D 117.8(6) . . ?
N61D C6D C5D 121.4(5) . . ?
C6D N61D H61E 120.0 . . ?
C6D N61D H61F 120.0 . . ?
H61E N61D H61F 120.0 . . ?
C21D O1D Cd2 120.4(4) . . ?
C2E N1E Cd2 115.7(3) . . ?
C6E N1E Cd2 126.7(4) . . ?
C6E N1E C2E 117.6(5) . . ?
N1E C2E C21E 116.0(5) . . ?
C3E C2E N1E 123.1(5) . . ?
C3E C2E C21E 120.9(5) . . ?
O1E C21E C2E 117.9(5) . . ?
O2E C21E C2E 117.2(5) . . ?
O2E C21E O1E 124.9(5) . . ?
C2E C3E H3E 120.7 . . ?
C2E C3E C4E 118.7(6) . . ?
C4E C3E H3E 120.7 . . ?
C3E C4E H4E 120.1 . . ?
C5E C4E C3E 119.7(5) . . ?
C5E C4E H4E 120.1 . . ?
C4E C5E H5E 120.4 . . ?
C4E C5E C6E 119.2(5) . . ?
C6E C5E H5E 120.4 . . ?
N1E C6E C5E 121.7(6) . . ?
N1E C6E N61E 118.4(5) . . ?
N61E C6E C5E 119.9(5) . . ?
C6E N61E H61G 120.0 . . ?
C6E N61E H61H 120.0 . . ?
H61G N61E H61H 120.0 . . ?
C21E O1E Cd2 117.7(4) . . ?
C2F N1F Cd2 118.7(4) . . ?
C6F N1F Cd2 124.0(4) . . ?
C6F N1F C2F 117.2(5) . . ?
N1F C2F H2F 118.5 . . ?
N1F C2F C3F 123.0(6) . . ?
C3F C2F H2F 118.5 . . ?
C2F C3F H3F 120.0 . . ?
C2F C3F C4F 120.0(6) . . ?
C4F C3F H3F 120.0 . . ?
C3F C4F C7F 121.0(6) . . ?
C5F C4F C3F 116.5(6) . . ?
C5F C4F C7F 122.4(6) . . ?
C4F C5F H5F 119.5 . . ?
C6F C5F C4F 120.9(6) . . ?
C6F C5F H5F 119.5 . . ?
N1F C6F C5F 122.3(6) . . ?
N1F C6F H6F 118.9 . . ?
C5F C6F H6F 118.9 . . ?
C4F C7F H7FA 109.1 . . ?
C4F C7F H7FB 109.1 . . ?
C4F C7F C8F 112.7(5) . . ?
H7FA C7F H7FB 107.8 . . ?
C8F C7F H7FA 109.1 . . ?
C8F C7F H7FB 109.1 . . ?
C7F C8F H8FA 109.0 . . ?
C7F C8F H8FB 109.0 . . ?
H8FA C8F H8FB 107.8 . . ?
C9F C8F C7F 112.9(5) . . ?
C9F C8F H8FA 109.0 . . ?
C9F C8F H8FB 109.0 . . ?
C8F C9F H9FA 108.7 . . ?
C8F C9F H9FB 108.7 . . ?
H9FA C9F H9FB 107.6 . . ?
C10F C9F C8F 114.2(5) . . ?
C10F C9F H9FA 108.7 . . ?
C10F C9F H9FB 108.7 . . ?
C11F C10F C9F 122.2(5) . . ?
C15F C10F C9F 121.5(5) . . ?
C15F C10F C11F 116.2(5) . . ?
C10F C11F H11F 119.9 . . ?
C12F C11F C10F 120.1(5) . . ?
C12F C11F H11F 119.9 . . ?
C11F C12F H12F 118.8 . . ?
N13F C12F C11F 122.3(5) . . ?
N13F C12F H12F 118.8 . . ?
C12F N13F Cd2 123.0(4) . 4 ?
C14F N13F Cd2 117.7(4) . 4 ?
C14F N13F C12F 117.4(5) . . ?
N13F C14F H14F 118.2 . . ?
N13F C14F C15F 123.6(5) . . ?
C15F C14F H14F 118.2 . . ?
C10F C15F H15F 119.9 . . ?
C14F C15F C10F 120.3(6) . . ?
C14F C15F H15F 119.9 . . ?
H1WA O1W H1WB 102.7 . . ?
H2WA O2W H2WB 103.7 . . ?
H3WA O3W H3WB 103.6 . . ?
H4WA O4W H4WB 103.1 . . ?
H5WA O5W H5WB 100.7 . . ?
H6WA O6W H6WB 104.6 . . ?
H7WA O7W H7WB 104.1 . . ?

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
Cd1 N1A C2A C21A 5.4(6) . . . . ?
Cd1 N1A C2A C3A -174.3(4) . . . . ?
Cd1 N1A C6A C5A 174.7(4) . . . . ?
Cd1 N1A C6A N61A -5.9(8) . . . . ?
Cd1 N1B C2B C21B -0.8(6) . . . . ?
Cd1 N1B C2B C3B -178.4(4) . . . . ?
Cd1 N1B C6B C5B 174.9(4) . . . . ?
Cd1 N1B C6B N61B -5.6(8) . . . . ?
Cd1 N1C C2C C3C -177.0(4) . . . . ?
Cd1 N1C C6C C5C 177.0(4) . . . . ?
Cd1 N13C C14C C15C -168.8(5) 1_565 . . . ?
Cd2 N1D C2D C21D -2.2(6) . . . . ?
Cd2 N1D C2D C3D 176.7(4) . . . . ?
Cd2 N1D C6D C5D -177.6(4) . . . . ?
Cd2 N1D C6D N61D 2.2(7) . . . . ?
Cd2 N1E C2E C21E 1.2(7) . . . . ?
Cd2 N1E C2E C3E -179.6(5) . . . . ?
Cd2 N1E C6E C5E 178.2(4) . . . . ?
Cd2 N1E C6E N61E 0.0(8) . . . . ?
Cd2 N1F C2F C3F 178.7(4) . . . . ?
Cd2 N1F C6F C5F -177.3(4) . . . . ?
Cd2 N13F C14F C15F -163.5(5) 4 . . . ?
N1A C2A C21A O1A -14.6(8) . . . . ?
N1A C2A C21A O2A 166.5(5) . . . . ?
N1A C2A C3A C4A -0.3(9) . . . . ?
C2A N1A C6A C5A -0.9(8) . . . . ?
C2A N1A C6A N61A 178.5(5) . . . . ?
C2A C21A O1A Cd1 16.0(7) . . . . ?
C2A C3A C4A C5A -2.0(9) . . . . ?
C21A C2A C3A C4A 180.0(5) . . . . ?
C3A C2A C21A O1A 165.1(5) . . . . ?
C3A C2A C21A O2A -13.8(8) . . . . ?
C3A C4A C5A C6A 2.8(9) . . . . ?
C4A C5A C6A N1A -1.3(9) . . . . ?
C4A C5A C6A N61A 179.3(6) . . . . ?
C6A N1A C2A C21A -178.5(5) . . . . ?
C6A N1A C2A C3A 1.8(8) . . . . ?
O2A C21A O1A Cd1 -165.2(5) . . . . ?
N1B C2B C21B O1B -8.8(8) . . . . ?
N1B C2B C21B O2B 173.0(5) . . . . ?
N1B C2B C3B C4B 2.2(9) . . . . ?
C2B N1B C6B C5B -3.4(8) . . . . ?
C2B N1B C6B N61B 176.2(5) . . . . ?
C2B C21B O1B Cd1 14.2(6) . . . . ?
C2B C3B C4B C5B -1.2(9) . . . . ?
C21B C2B C3B C4B -175.4(5) . . . . ?
C3B C2B C21B O1B 168.8(5) . . . . ?
C3B C2B C21B O2B -9.4(9) . . . . ?
C3B C4B C5B C6B -1.9(9) . . . . ?
C4B C5B C6B N1B 4.2(9) . . . . ?
C4B C5B C6B N61B -175.3(5) . . . . ?
C6B N1B C2B C21B 177.7(5) . . . . ?
C6B N1B C2B C3B 0.1(8) . . . . ?
O2B C21B O1B Cd1 -167.7(5) . . . . ?
N1C C2C C3C C4C 1.6(9) . . . . ?
C2C N1C C6C C5C 2.2(8) . . . . ?
C2C C3C C4C C5C -0.5(8) . . . . ?
C2C C3C C4C C7C 177.9(5) . . . . ?
C3C C4C C5C C6C 0.3(8) . . . . ?
C3C C4C C7C C8C -134.2(6) . . . . ?
C4C C5C C6C N1C -1.2(8) . . . . ?
C4C C7C C8C C9C 175.2(5) . . . . ?
C5C C4C C7C C8C 44.0(7) . . . . ?
C6C N1C C2C C3C -2.5(8) . . . . ?
C7C C4C C5C C6C -178.0(5) . . . . ?
C7C C8C C9C C10C -169.6(5) . . . . ?
C8C C9C C10C C11C 75.6(7) . . . . ?
C8C C9C C10C C15C -102.3(6) . . . . ?
C9C C10C C11C C12C -177.3(6) . . . . ?
C9C C10C C15C C14C 178.5(6) . . . . ?
C10C C11C C12C N13C 0.0(9) . . . . ?
C11C C10C C15C C14C 0.5(9) . . . . ?
C11C C12C N13C Cd1 169.6(4) . . . 1_565 ?
C11C C12C N13C C14C -1.8(9) . . . . ?
C12C N13C C14C C15C 3.1(9) . . . . ?
N13C C14C C15C C10C -2.5(9) . . . . ?
C15C C10C C11C C12C 0.7(9) . . . . ?
N1D C2D C21D O1D 6.5(7) . . . . ?
N1D C2D C21D O2D -173.3(5) . . . . ?
N1D C2D C3D C4D 1.4(8) . . . . ?
C2D N1D C6D C5D -0.3(8) . . . . ?
C2D N1D C6D N61D 179.6(5) . . . . ?
C2D C21D O1D Cd2 -7.7(6) . . . . ?
C2D C3D C4D C5D -0.6(8) . . . . ?
C21D C2D C3D C4D -179.7(5) . . . . ?
C3D C2D C21D O1D -172.4(5) . . . . ?
C3D C2D C21D O2D 7.8(8) . . . . ?
C3D C4D C5D C6D -0.6(8) . . . . ?
C4D C5D C6D N1D 1.1(8) . . . . ?
C4D C5D C6D N61D -178.8(5) . . . . ?
C6D N1D C2D C21D -179.9(5) . . . . ?
C6D N1D C2D C3D -1.0(8) . . . . ?
O2D C21D O1D Cd2 172.1(4) . . . . ?
N1E C2E C21E O1E -8.7(8) . . . . ?
N1E C2E C21E O2E 170.7(6) . . . . ?
N1E C2E C3E C4E 0.8(9) . . . . ?
C2E N1E C6E C5E -2.0(8) . . . . ?
C2E N1E C6E N61E 179.9(5) . . . . ?
C2E C21E O1E Cd2 11.8(7) . . . . ?
C2E C3E C4E C5E -0.7(9) . . . . ?
C21E C2E C3E C4E -180.0(5) . . . . ?
C3E C2E C21E O1E 172.0(6) . . . . ?
C3E C2E C21E O2E -8.5(9) . . . . ?
C3E C4E C5E C6E -0.8(9) . . . . ?
C4E C5E C6E N1E 2.2(9) . . . . ?
C4E C5E C6E N61E -179.7(6) . . . . ?
C6E N1E C2E C21E -178.7(5) . . . . ?
C6E N1E C2E C3E 0.5(9) . . . . ?
O2E C21E O1E Cd2 -167.6(5) . . . . ?
N1F C2F C3F C4F -1.7(9) . . . . ?
C2F N1F C6F C5F 0.3(8) . . . . ?
C2F C3F C4F C5F 1.2(9) . . . . ?
C2F C3F C4F C7F -175.2(5) . . . . ?
C3F C4F C5F C6F 0.0(9) . . . . ?
C3F C4F C7F C8F 99.7(6) . . . . ?
C4F C5F C6F N1F -0.7(9) . . . . ?
C4F C7F C8F C9F -68.1(7) . . . . ?
C5F C4F C7F C8F -76.5(8) . . . . ?
C6F N1F C2F C3F 0.9(9) . . . . ?
C7F C4F C5F C6F 176.3(5) . . . . ?
C7F C8F C9F C10F 174.4(5) . . . . ?
C8F C9F C10F C11F 36.1(8) . . . . ?
C8F C9F C10F C15F -143.1(6) . . . . ?
C9F C10F C11F C12F -178.7(5) . . . . ?
C9F C10F C15F C14F 179.0(5) . . . . ?
C10F C11F C12F N13F 0.4(9) . . . . ?
C11F C10F C15F C14F -0.2(9) . . . . ?
C11F C12F N13F Cd2 162.9(4) . . . 4 ?
C11F C12F N13F C14F -1.5(9) . . . . ?
C12F N13F C14F C15F 1.8(9) . . . . ?
N13F C14F C15F C10F -0.9(9) . . . . ?
C15F C10F C11F C12F 0.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.531
_exptl_crystal_preparation       Luminescent
