# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2416236'
loop_
_audit_author_name
_audit_author_address
'Atash Gurbanov'
;Baku State University
Azerbaijan
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

# start Validation Reply Form                                                                                                      
_vrf_PLAT430_shelx               
;                                                                                                                                  
PROBLEM:  Short Inter D...A Contact Se1 ..O2A . 2.73 Ang.                                                                         
                       -1+x,-1+y,z  =      1_445 Check                                                                          
RESPONSE: The A Alert draw attention to the possibility of missed hydrogen bonds as indicated by short Donor - Acceptor atom distan
In the structures of the present work placing H atoms on the marked atoms is not reasonable at all and the warnings are just       
indicative of the Non-Covalent Interactions between the involved atoms.                                                            
;
# end Validation Reply Form                                                                                                        

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 N5 O7 Se Zn'
_chemical_formula_weight         599.76

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0822(7)
_cell_length_b                   10.1131(7)
_cell_length_c                   11.3662(7)
_cell_angle_alpha                95.063(2)
_cell_angle_beta                 92.398(2)
_cell_angle_gamma                98.918(3)
_cell_volume                     1138.63(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5925
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.71

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.731
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20978
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5445
_reflns_number_gt                4238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+0.7678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5445
_refine_ls_number_parameters     328
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.85743(3) 0.93312(3) 0.75501(3) 0.01355(10) Uani 1 1 d . . . . .
Se1 Se 0.15352(3) -0.10563(3) -0.01947(3) 0.01644(10) Uani 1 1 d . . . . .
O1 O 0.7012(3) 0.4516(3) 0.0401(3) 0.0553(9) Uani 1 1 d . U . . .
O2 O 0.6395(3) 0.6115(3) 0.6410(2) 0.0269(6) Uani 1 1 d . . . . .
O2A O 0.9515(2) 0.8542(2) 0.1328(2) 0.0212(5) Uani 1 1 d . . . . .
O3 O 0.7250(2) 0.8285(2) 0.6389(2) 0.0243(5) Uani 1 1 d . . . . .
O4 O 0.9423(3) 0.7599(2) 0.7771(2) 0.0299(6) Uani 1 1 d . . . . .
O5 O 0.7650(2) 1.1044(2) 0.6959(2) 0.0237(5) Uani 1 1 d . . . . .
O6 O 1.0228(2) 1.0222(2) 0.6934(2) 0.0185(5) Uani 1 1 d . . . . .
N1 N 0.2807(3) -0.0651(3) -0.1190(2) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.2174(3) 0.0364(3) 0.0837(2) 0.0139(5) Uani 1 1 d . . . . .
N3 N 0.5771(3) 0.4628(3) 0.1993(2) 0.0185(6) Uani 1 1 d . . . . .
H3N H 0.512(4) 0.430(4) 0.232(3) 0.022 Uiso 1 1 d . U . . .
N4 N 0.9353(3) 0.5365(3) 0.7782(3) 0.0278(7) Uani 1 1 d . . . . .
N5 N 0.7064(3) 1.1827(3) 0.5233(3) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.5114(3) 0.2833(3) 0.0401(3) 0.0177(7) Uani 1 1 d . . . . .
C2 C 0.5451(3) 0.2265(3) -0.0732(3) 0.0190(7) Uani 1 1 d . . . . .
H2 H 0.619998 0.270644 -0.110282 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4736(3) 0.1123(3) -0.1285(3) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.498668 0.076068 -0.202736 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3599(3) 0.0468(3) -0.0739(3) 0.0160(6) Uani 1 1 d . . . . .
C5 C 0.3244(3) 0.1047(3) 0.0393(3) 0.0142(6) Uani 1 1 d . . . . .
C6 C 0.4030(3) 0.2245(3) 0.0952(3) 0.0176(7) Uani 1 1 d . . . . .
H6 H 0.380424 0.262811 0.169563 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6044(4) 0.4067(4) 0.0926(3) 0.0257(8) Uani 1 1 d . . . . .
C8 C 0.6592(3) 0.5724(3) 0.2671(3) 0.0142(6) Uani 1 1 d . . . . .
C9 C 0.6475(3) 0.5817(3) 0.3894(3) 0.0145(6) Uani 1 1 d . . . . .
H9 H 0.590628 0.513362 0.423784 0.017 Uiso 1 1 calc R U . . .
C10 C 0.7184(3) 0.6900(3) 0.4609(3) 0.0157(6) Uani 1 1 d . . . . .
C11 C 0.8078(3) 0.7856(3) 0.4107(3) 0.0156(6) Uani 1 1 d . . . . .
H11 H 0.858845 0.858481 0.459635 0.019 Uiso 1 1 calc R U . . .
C12 C 0.8226(3) 0.7749(3) 0.2900(3) 0.0147(6) Uani 1 1 d . . . . .
C13 C 0.7471(3) 0.6696(3) 0.2178(3) 0.0162(6) Uani 1 1 d . . . . .
H13 H 0.755550 0.663869 0.134685 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6936(3) 0.7077(3) 0.5917(3) 0.0168(6) Uani 1 1 d . . . . .
C14A C 0.9229(3) 0.8751(3) 0.2371(3) 0.0159(6) Uani 1 1 d . . . . .
C15 C 0.9142(4) 0.6542(3) 0.8241(3) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.878(4) 0.656(4) 0.899(4) 0.030(11) Uiso 1 1 d . . . . .
C16 C 0.9819(5) 0.5184(5) 0.6607(4) 0.0504(13) Uani 1 1 d . . . . .
H16A H 0.994179 0.604720 0.626370 0.076 Uiso 1 1 calc R U . . .
H16B H 0.915397 0.453631 0.611331 0.076 Uiso 1 1 calc R U . . .
H16C H 1.067735 0.484485 0.664419 0.076 Uiso 1 1 calc R U . . .
C17 C 0.9104(5) 0.4178(4) 0.8423(5) 0.0538(14) Uani 1 1 d . . . . .
H17A H 0.874102 0.441404 0.918585 0.081 Uiso 1 1 calc R U . . .
H17B H 0.994875 0.383292 0.855604 0.081 Uiso 1 1 calc R U . . .
H17C H 0.845486 0.348570 0.795879 0.081 Uiso 1 1 calc R U . . .
C18 C 0.7781(4) 1.1174(3) 0.5895(3) 0.0236(7) Uani 1 1 d . . . . .
H18 H 0.846261 1.076300 0.552566 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7233(6) 1.1874(5) 0.3975(4) 0.0552(14) Uani 1 1 d . . . . .
H19A H 0.795871 1.138087 0.374044 0.083 Uiso 1 1 calc R U . . .
H19B H 0.746111 1.281186 0.380207 0.083 Uiso 1 1 calc R U . . .
H19C H 0.639445 1.146043 0.353269 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5985(5) 1.2457(6) 0.5727(4) 0.0629(17) Uani 1 1 d . . . . .
H20A H 0.593188 1.230650 0.656515 0.094 Uiso 1 1 calc R U . . .
H20B H 0.513098 1.206517 0.529941 0.094 Uiso 1 1 calc R U . . .
H20C H 0.616436 1.342535 0.565079 0.094 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
Zn1 O3 1.952(2) . ?
Zn1 O6 1.956(2) . ?
Zn1 N2 2.027(3) 2_666 ?
Zn1 O4 2.095(2) . ?
Zn1 O5 2.230(2) . ?
Se1 N1 1.770(3) . ?
Se1 N2 1.791(2) . ?
O1 C7 1.214(4) . ?
O2 C14 1.231(4) . ?
O2A C14A 1.239(4) . ?
O3 C14 1.277(4) . ?
O4 C15 1.236(4) . ?
O5 C18 1.239(4) . ?
O6 C14A 1.283(4) 2_776 ?
N1 C4 1.328(4) . ?
N2 C5 1.331(4) . ?
N3 C7 1.350(4) . ?
N3 C8 1.421(4) . ?
N3 H3N 0.81(4) . ?
N4 C15 1.309(4) . ?
N4 C16 1.440(5) . ?
N4 C17 1.453(5) . ?
N5 C18 1.310(4) . ?
N5 C20 1.452(5) . ?
N5 C19 1.452(5) . ?
C1 C6 1.365(4) . ?
C1 C2 1.439(4) . ?
C1 C7 1.501(4) . ?
C2 C3 1.351(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.447(4) . ?
C5 C6 1.423(4) . ?
C6 H6 0.9500 . ?
C8 C13 1.390(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C14 1.517(4) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C14A 1.501(4) . ?
C13 H13 0.9500 . ?
C15 H15 0.93(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O6 116.48(10) . . ?
O3 Zn1 N2 112.73(10) . 2_666 ?
O6 Zn1 N2 129.36(10) . 2_666 ?
O3 Zn1 O4 89.44(10) . . ?
O6 Zn1 O4 91.62(10) . . ?
N2 Zn1 O4 100.18(10) 2_666 . ?
O3 Zn1 O5 82.71(10) . . ?
O6 Zn1 O5 85.54(9) . . ?
N2 Zn1 O5 89.49(9) 2_666 . ?
O4 Zn1 O5 169.38(10) . . ?
N1 Se1 N2 93.08(12) . . ?
C14 O3 Zn1 138.9(2) . . ?
C15 O4 Zn1 137.8(3) . . ?
C18 O5 Zn1 112.3(2) . . ?
C14A O6 Zn1 111.32(19) 2_776 . ?
C4 N1 Se1 108.3(2) . . ?
C5 N2 Se1 108.0(2) . . ?
C5 N2 Zn1 128.9(2) . 2_666 ?
Se1 N2 Zn1 122.81(13) . 2_666 ?
C7 N3 C8 125.7(3) . . ?
C7 N3 H3N 119(3) . . ?
C8 N3 H3N 115(3) . . ?
C15 N4 C16 121.4(3) . . ?
C15 N4 C17 121.6(3) . . ?
C16 N4 C17 116.9(3) . . ?
C18 N5 C20 120.4(3) . . ?
C18 N5 C19 122.4(3) . . ?
C20 N5 C19 117.1(3) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 C7 123.5(3) . . ?
C2 C1 C7 115.7(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N1 C4 C3 125.2(3) . . ?
N1 C4 C5 115.8(3) . . ?
C3 C4 C5 119.0(3) . . ?
N2 C5 C6 125.0(3) . . ?
N2 C5 C4 114.8(3) . . ?
C6 C5 C4 120.2(3) . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 N3 122.3(3) . . ?
O1 C7 C1 120.0(3) . . ?
N3 C7 C1 117.7(3) . . ?
C13 C8 C9 119.5(3) . . ?
C13 C8 N3 123.5(3) . . ?
C9 C8 N3 116.9(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 C14 120.1(3) . . ?
C11 C10 C14 120.3(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 C14A 120.0(3) . . ?
C13 C12 C14A 119.9(3) . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
O2 C14 O3 125.8(3) . . ?
O2 C14 C10 119.9(3) . . ?
O3 C14 C10 114.2(3) . . ?
O2A C14A O6 123.9(3) . 2_776 ?
O2A C14A C12 120.0(3) . . ?
O6 C14A C12 116.1(3) 2_776 . ?
O4 C15 N4 124.3(4) . . ?
O4 C15 H15 120(2) . . ?
N4 C15 H15 116(2) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 N5 125.8(3) . . ?
O5 C18 H18 117.1 . . ?
N5 C18 H18 117.1 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
N2 Se1 N1 C4 -0.5(2) . . . . ?
N1 Se1 N2 C5 0.9(2) . . . . ?
N1 Se1 N2 Zn1 -173.52(17) . . . 2_666 ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C7 C1 C2 C3 177.2(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
Se1 N1 C4 C3 -179.5(3) . . . . ?
Se1 N1 C4 C5 0.0(4) . . . . ?
C2 C3 C4 N1 179.5(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
Se1 N2 C5 C6 179.9(3) . . . . ?
Zn1 N2 C5 C6 -6.1(5) 2_666 . . . ?
Se1 N2 C5 C4 -1.1(3) . . . . ?
Zn1 N2 C5 C4 172.9(2) 2_666 . . . ?
N1 C4 C5 N2 0.8(4) . . . . ?
C3 C4 C5 N2 -179.7(3) . . . . ?
N1 C4 C5 C6 179.9(3) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C7 C1 C6 C5 -177.7(3) . . . . ?
N2 C5 C6 C1 179.2(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C8 N3 C7 O1 -4.5(6) . . . . ?
C8 N3 C7 C1 174.5(3) . . . . ?
C6 C1 C7 O1 177.9(4) . . . . ?
C2 C1 C7 O1 -0.5(6) . . . . ?
C6 C1 C7 N3 -1.1(5) . . . . ?
C2 C1 C7 N3 -179.5(3) . . . . ?
C7 N3 C8 C13 26.6(5) . . . . ?
C7 N3 C8 C9 -154.3(3) . . . . ?
C13 C8 C9 C10 2.8(5) . . . . ?
N3 C8 C9 C10 -176.3(3) . . . . ?
C8 C9 C10 C11 -3.9(5) . . . . ?
C8 C9 C10 C14 173.2(3) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C14 C10 C11 C12 -175.0(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C10 C11 C12 C14A -177.6(3) . . . . ?
C11 C12 C13 C8 -1.8(5) . . . . ?
C14A C12 C13 C8 176.6(3) . . . . ?
C9 C8 C13 C12 0.0(5) . . . . ?
N3 C8 C13 C12 179.0(3) . . . . ?
Zn1 O3 C14 O2 72.3(5) . . . . ?
Zn1 O3 C14 C10 -112.4(3) . . . . ?
C9 C10 C14 O2 19.1(5) . . . . ?
C11 C10 C14 O2 -163.9(3) . . . . ?
C9 C10 C14 O3 -156.5(3) . . . . ?
C11 C10 C14 O3 20.5(4) . . . . ?
C11 C12 C14A O2A 168.7(3) . . . . ?
C13 C12 C14A O2A -9.7(5) . . . . ?
C11 C12 C14A O6 -9.5(4) . . . 2_776 ?
C13 C12 C14A O6 172.1(3) . . . 2_776 ?
Zn1 O4 C15 N4 140.3(3) . . . . ?
C16 N4 C15 O4 -6.4(6) . . . . ?
C17 N4 C15 O4 174.8(4) . . . . ?
Zn1 O5 C18 N5 160.7(3) . . . . ?
C20 N5 C18 O5 -1.3(6) . . . . ?
C19 N5 C18 O5 -176.7(4) . . . . ?

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
N3 H3N O2 0.81(4) 2.17(4) 2.948(3) 163(4) 2_666 yes
C6 H6 O2 0.95 2.43 3.373(4) 169.7 2_666 yes
C9 H9 O2 0.95 2.51 3.217(4) 131.3 2_666 yes
C13 H13 O1 0.95 2.29 2.823(4) 114.8 . yes
C17 H17A O1 0.98 2.28 3.179(5) 152.4 1_556 yes
C17 H17B O2A 0.98 2.56 3.297(5) 132.5 2_766 yes
C18 H18 O6 0.95 2.50 3.016(4) 114.2 . yes

_refine_diff_density_max         1.077
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2416237'
loop_
_audit_author_name
_audit_author_address
'Atash Gurbanov'
;Baku State University
Azerbaijan
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Cd2 N8 O12 Se2, 2(C4 H9 N O)'
_chemical_formula_sum            'C46 H50 Cd2 N10 O14 Se2'
_chemical_formula_weight         1349.68

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5930(4)
_cell_length_b                   15.1366(5)
_cell_length_c                   16.7568(6)
_cell_angle_alpha                67.2510(10)
_cell_angle_beta                 89.6440(10)
_cell_angle_gamma                68.0130(10)
_cell_volume                     2481.26(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9337
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.13

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.401
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_process_details   
;
SADABS - Bruker Nonius area detector scaling and 
         absorption correction - V2.10
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65562
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.335
_diffrn_reflns_theta_max         27.193
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10999
_reflns_number_gt                9706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+8.9494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10999
_refine_ls_number_parameters     684
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.14691(2) 0.90512(2) 0.47316(2) 0.01759(8) Uani 1 1 d . . . . .
Cd2 Cd 0.66688(2) 0.90819(2) -0.02142(2) 0.01634(7) Uani 1 1 d . . . . .
O1 O 0.1778(3) 0.7864(2) 0.61464(18) 0.0370(7) Uani 1 1 d . . . . .
O2 O 0.0158(3) 0.9299(2) 0.59494(17) 0.0271(6) Uani 1 1 d . . . . .
O3 O -0.2280(3) 0.9208(2) 0.85529(18) 0.0290(6) Uani 1 1 d . . . . .
O4 O -0.1636(2) 0.7692(2) 0.97092(17) 0.0261(6) Uani 1 1 d . . . . .
O5 O 0.2466(3) 0.5597(2) 1.0541(2) 0.0350(7) Uani 1 1 d . . . . .
O6 O 0.6595(3) 0.7927(2) 0.10976(17) 0.0308(6) Uani 1 1 d . . . . .
O7 O 0.4835(3) 0.9272(2) 0.08812(18) 0.0363(7) Uani 1 1 d . . . . .
O8 O 0.2298(2) 0.9040(2) 0.34168(17) 0.0282(6) Uani 1 1 d . . . . .
O9 O 0.3179(3) 0.7650(2) 0.46676(17) 0.0260(6) Uani 1 1 d . . . . .
O10 O 0.7369(3) 0.5710(2) 0.53925(18) 0.0308(6) Uani 1 1 d . . . . .
N1 N 0.2476(3) 0.5348(2) 0.9281(2) 0.0243(7) Uani 1 1 d . . . . .
H1N H 0.294(5) 0.506(4) 0.899(3) 0.029 Uiso 1 1 d . U . . .
N2 N 0.6396(3) 0.0960(2) 1.2175(2) 0.0304(8) Uani 1 1 d D . . . .
N3 N 0.4765(3) 0.1239(2) 1.09558(19) 0.0208(6) Uani 1 1 d D . . . .
H4N H 0.777(4) 0.512(4) 0.388(3) 0.025 Uiso 1 1 d . U . . .
N4 N 0.7306(3) 0.5368(2) 0.4181(2) 0.0218(6) Uani 1 1 d . . . . .
N5 N 1.1768(3) 0.1207(2) 0.6866(2) 0.0304(7) Uani 1 1 d D . . . .
N6 N 1.0038(2) 0.13594(19) 0.58035(17) 0.0231(6) Uani 1 1 d D . . . .
Se1 Se 0.59996(12) 0.01472(9) 1.17839(9) 0.0182(5) Uani 0.75(2) 1 d . . P A 1
Se2 Se 1.14425(12) 0.03378(4) 0.65242(10) 0.0188(3) Uani 0.822(8) 1 d D . P B 1
Se1B Se 0.6140(13) 0.0188(5) 1.1678(10) 0.057(2) Uani 0.25(2) 1 d D . P A 2
Se2B Se 1.1187(6) 0.0332(2) 0.6713(4) 0.0358(12) Uani 0.178(8) 1 d D U P B 2
C1 C 0.1515(3) 0.6336(3) 0.8747(2) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.1602(3) 0.6838(3) 0.7871(2) 0.0201(7) Uani 1 1 d . . . . .
H2A H 0.228482 0.650344 0.762869 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0692(3) 0.7832(3) 0.7345(2) 0.0187(7) Uani 1 1 d . . . . .
C4 C -0.0329(3) 0.8323(3) 0.7687(2) 0.0195(7) Uani 1 1 d . . . . .
H4A H -0.093524 0.900769 0.733731 0.023 Uiso 1 1 calc R U . . .
C5 C -0.0443(3) 0.7792(3) 0.8549(2) 0.0193(7) Uani 1 1 d . . . . .
C6 C 0.0472(4) 0.6803(3) 0.9081(2) 0.0230(7) Uani 1 1 d . . . . .
H6A H 0.038122 0.645000 0.966942 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0872(3) 0.8364(3) 0.6420(2) 0.0188(7) Uani 1 1 d . . . . .
C8 C -0.1530(3) 0.8263(3) 0.8959(2) 0.0201(7) Uani 1 1 d . . . . .
C9 C 0.2871(4) 0.5054(3) 1.0137(2) 0.0237(7) Uani 1 1 d . . . . .
C10 C 0.3853(4) 0.3960(3) 1.0610(2) 0.0239(8) Uani 1 1 d . . . . .
C11 C 0.4753(4) 0.3792(3) 1.1294(3) 0.0339(10) Uani 1 1 d . . . . .
H11A H 0.474436 0.437805 1.138209 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5616(4) 0.2823(3) 1.1819(3) 0.0360(10) Uani 1 1 d . . . . .
H12A H 0.621257 0.273096 1.226106 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5611(4) 0.1947(3) 1.1694(3) 0.0260(8) Uani 1 1 d . . . . .
C14 C 0.4697(3) 0.2109(3) 1.1010(2) 0.0208(7) Uani 1 1 d . . . . .
C15 C 0.3813(3) 0.3144(3) 1.0465(2) 0.0215(7) Uani 1 1 d . . . . .
H15A H 0.321162 0.326145 1.001180 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6287(3) 0.6316(3) 0.3651(2) 0.0193(7) Uani 1 1 d . . . . .
C17 C 0.6358(3) 0.6829(3) 0.2774(2) 0.0178(7) Uani 1 1 d . . . . .
H17A H 0.705958 0.651987 0.253188 0.021 Uiso 1 1 calc R U . . .
C18 C 0.5407(3) 0.7794(3) 0.2251(2) 0.0176(7) Uani 1 1 d . . . . .
C19 C 0.4345(3) 0.8237(3) 0.2588(2) 0.0187(7) Uani 1 1 d . . . . .
H19A H 0.369478 0.889617 0.223057 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4253(3) 0.7699(3) 0.3457(2) 0.0195(7) Uani 1 1 d . . . . .
C21 C 0.5221(3) 0.6743(3) 0.3989(2) 0.0214(7) Uani 1 1 d . . . . .
H21A H 0.515285 0.638272 0.458138 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5607(3) 0.8366(3) 0.1344(2) 0.0173(6) Uani 1 1 d . . . . .
C23 C 0.3159(3) 0.8156(3) 0.3866(2) 0.0207(7) Uani 1 1 d . . . . .
C24 C 0.7778(3) 0.5142(3) 0.5012(2) 0.0214(7) Uani 1 1 d . . . . .
C25 C 0.8865(3) 0.4095(3) 0.5457(2) 0.0207(7) Uani 1 1 d . . . . .
C26 C 0.9826(4) 0.4012(3) 0.6049(3) 0.0269(8) Uani 1 1 d . . . . .
H26A H 0.976504 0.461862 0.612228 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0822(4) 0.3092(3) 0.6507(3) 0.0293(8) Uani 1 1 d . . . . .
H27A H 1.146712 0.306009 0.687688 0.035 Uiso 1 1 calc R U . . .
C28 C 1.0882(3) 0.2176(3) 0.6423(3) 0.0245(8) Uani 1 1 d . . . . .
C29 C 0.9903(3) 0.2259(3) 0.5833(2) 0.0205(7) Uani 1 1 d . . . . .
C30 C 0.8888(3) 0.3246(3) 0.5344(2) 0.0202(7) Uani 1 1 d . . . . .
H30A H 0.824676 0.330905 0.495009 0.024 Uiso 1 1 calc R U . . .
O11 O 0.2791(3) 0.9795(3) 0.4867(3) 0.0476(9) Uani 1 1 d . . . C 1
N7 N 0.4830(8) 0.8870(8) 0.4844(7) 0.041(3) Uani 0.57(2) 1 d . . P C 1
C31 C 0.3756(10) 0.9694(9) 0.4451(9) 0.038(3) Uani 0.57(2) 1 d . . P C 1
C32 C 0.4760(7) 0.8188(6) 0.5771(4) 0.0687(17) Uani 1 1 d . U . C 1
H32A H 0.557297 0.759026 0.603496 0.103 Uiso 1 1 calc R U . C 1
H32B H 0.455978 0.859941 0.612206 0.103 Uiso 1 1 calc R U . C 1
H32C H 0.410047 0.793436 0.575454 0.103 Uiso 1 1 calc R U . C 1
C32B C 0.3754(5) 1.0432(4) 0.3499(4) 0.0520(13) Uani 1 1 d . . . C 1
H32D H 0.459747 1.018179 0.334587 0.078 Uiso 1 1 calc R U . C 1
H32E H 0.314463 1.043611 0.309371 0.078 Uiso 1 1 calc R U . C 1
H32F H 0.351899 1.114306 0.345766 0.078 Uiso 1 1 calc R U . C 1
C33 C 0.5919(5) 0.8732(5) 0.4373(4) 0.0566(15) Uani 1 1 d . . . C 1
H33A H 0.663817 0.809069 0.474784 0.085 Uiso 1 1 calc R U . C 1
H33B H 0.569947 0.867863 0.383441 0.085 Uiso 1 1 calc R U . C 1
H33C H 0.614267 0.933393 0.422412 0.085 Uiso 1 1 calc R U . C 1
N7B N 0.4534(10) 0.9460(10) 0.4280(8) 0.038(4) Uani 0.43(2) 1 d . . P C 2
C31B C 0.3933(14) 0.9208(12) 0.4989(11) 0.044(4) Uani 0.43(2) 1 d . . P C 2
O12 O 0.7848(2) 0.96851(18) 0.03215(10) 0.0355(7) Uani 1 1 d G . . D 1
N8 N 0.9348(2) 0.98299(19) 0.10651(12) 0.0390(9) Uani 1 1 d DG . . D 1
C34 C 0.89117(19) 0.92105(15) 0.08572(12) 0.0330(9) Uani 1 1 d G . . D 1
C35 C 0.8858(3) 1.0940(2) 0.07852(14) 0.0464(5) Uani 1 1 d DG . . D 1
H35A H 0.942184 1.111673 0.107011 0.070 Uiso 1 1 calc R U . D 1
H35B H 0.879790 1.127911 0.014741 0.070 Uiso 1 1 calc R U . D 1
H35C H 0.801904 1.118455 0.094622 0.070 Uiso 1 1 calc R U . D 1
C35B C 0.9563(5) 0.8060(4) 0.1240(3) 0.0464(5) Uani 1 1 d . . . D 1
H35D H 1.034320 0.784083 0.162450 0.070 Uiso 1 1 calc R U . D 1
H35E H 0.901459 0.775160 0.158029 0.070 Uiso 1 1 calc R U . D 1
H35F H 0.976537 0.782326 0.076862 0.070 Uiso 1 1 calc R U . D 1
C36 C 1.0607(5) 0.9298(5) 0.1671(3) 0.0506(13) Uani 1 1 d . . . D 1
H36A H 1.081031 0.982518 0.176780 0.076 Uiso 1 1 calc R U . D 1
H36B H 1.055312 0.878846 0.223401 0.076 Uiso 1 1 calc R U . D 1
H36C H 1.126724 0.893739 0.140229 0.076 Uiso 1 1 calc R U . D 1
O13 O 0.4116(2) 0.45710(18) 0.82366(13) 0.0493(9) Uani 1 1 d DG . . D 1
N9 N 0.5665(2) 0.44652(16) 0.74524(12) 0.0380(12) Uani 0.797(7) 1 d G . P D 1
C37 C 0.5226(2) 0.40739(17) 0.81952(13) 0.0464(5) Uani 0.797(7) 1 d DG . P D 1
C38 C 0.47928(19) 0.54199(16) 0.67323(12) 0.0464(5) Uani 1 1 d G . . D 1
H38A H 0.523471 0.561558 0.623565 0.070 Uiso 1 1 calc R U . D 1
H38B H 0.408600 0.529654 0.655080 0.070 Uiso 1 1 calc R U . D 1
H38C H 0.447358 0.598743 0.692785 0.070 Uiso 1 1 calc R U . D 1
C38B C 0.6131(5) 0.3069(4) 0.8902(3) 0.0464(5) Uani 1 1 d . . . D 1
H38D H 0.694456 0.284149 0.870353 0.070 Uiso 1 1 calc R U . D 1
H38E H 0.624596 0.317805 0.943112 0.070 Uiso 1 1 calc R U . D 1
H38F H 0.579540 0.253140 0.903501 0.070 Uiso 1 1 calc R U . D 1
C39 C 0.6989(5) 0.3935(5) 0.7361(4) 0.0602(16) Uani 1 1 d . . . D 1
H39A H 0.713860 0.432959 0.678022 0.090 Uiso 1 1 calc R U . D 1
H39B H 0.755714 0.390107 0.781366 0.090 Uiso 1 1 calc R U . D 1
H39C H 0.714908 0.322437 0.743032 0.090 Uiso 1 1 calc R U . D 1
N9B N 0.601(2) 0.3885(16) 0.7889(13) 0.0380(12) Uani 0.203(7) 1 d . . P D 2
C37B C 0.489(3) 0.463(2) 0.7654(17) 0.0464(5) Uani 0.203(7) 1 d . . P D 2
O14 O 0.8986(3) 0.4742(3) 0.3069(2) 0.0438(8) Uani 1 1 d . . . E 1
N10 N 1.0867(6) 0.3836(5) 0.2864(4) 0.036(2) Uani 0.656(15) 1 d . U P E 1
C40 C 0.9786(8) 0.4660(7) 0.2568(6) 0.034(2) Uani 0.656(15) 1 d . . P E 1
C41 C 1.1037(5) 0.3077(4) 0.3770(3) 0.0464(5) Uani 1 1 d . . . E 1
H41A H 1.187026 0.250025 0.391875 0.070 Uiso 1 1 calc R U . E 1
H41B H 1.097139 0.342194 0.416728 0.070 Uiso 1 1 calc R U . E 1
H41C H 1.038393 0.280201 0.382878 0.070 Uiso 1 1 calc R U . E 1
C41B C 0.9613(5) 0.5439(4) 0.1606(3) 0.0464(5) Uani 1 1 d . . . E 1
H41D H 1.037789 0.519462 0.136009 0.070 Uiso 1 1 calc R U . E 1
H41E H 0.889395 0.548512 0.126388 0.070 Uiso 1 1 calc R U . E 1
H41F H 0.945853 0.613074 0.158438 0.070 Uiso 1 1 calc R U . E 1
C42 C 1.1869(6) 0.3715(5) 0.2306(5) 0.074(2) Uani 1 1 d . . . E 1
H42A H 1.260168 0.305932 0.263243 0.111 Uiso 1 1 calc R U . E 1
H42B H 1.154642 0.370044 0.177393 0.111 Uiso 1 1 calc R U . E 1
H42C H 1.211804 0.430526 0.214425 0.111 Uiso 1 1 calc R U . E 1
N10B N 1.0506(11) 0.4451(9) 0.2275(8) 0.036(4) Uani 0.344(15) 1 d . U P E 2
C40B C 1.0078(11) 0.4136(11) 0.3036(10) 0.026(3) Uani 0.344(15) 1 d . . P E 2


_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 O11 2.272(3) . ?
Cd1 O1 2.283(3) . ?
Cd1 O2 2.322(3) 2_576 ?
Cd1 O9 2.338(3) . ?
Cd1 N6 2.347(3) 2_666 ?
Cd1 O8 2.402(3) . ?
Cd1 O2 2.597(3) . ?
Cd1 C23 2.697(3) . ?
Cd2 O6 2.243(3) . ?
Cd2 O12 2.257(2) . ?
Cd2 O7 2.262(3) 2_675 ?
Cd2 O4 2.326(3) 1_654 ?
Cd2 O3 2.372(3) 1_654 ?
Cd2 N3 2.375(3) 2_666 ?
Cd2 C8 2.678(3) 1_654 ?
O1 C7 1.245(4) . ?
O2 C7 1.256(4) . ?
O3 C8 1.260(4) . ?
O4 C8 1.257(4) . ?
O5 C9 1.221(5) . ?
O6 C22 1.249(4) . ?
O7 C22 1.245(4) . ?
O8 C23 1.259(4) . ?
O9 C23 1.257(4) . ?
O10 C24 1.219(5) . ?
N1 C9 1.352(5) . ?
N1 C1 1.417(4) . ?
N1 H1N 0.83(5) . ?
N2 C13 1.330(5) . ?
N2 Se1B 1.778(2) . ?
N2 Se1 1.790(4) . ?
N3 C14 1.327(5) . ?
N3 Se1B 1.782(2) . ?
N3 Se1 1.785(3) . ?
N4 C24 1.362(5) . ?
N4 C16 1.415(4) . ?
N4 H4N 0.83(5) . ?
N5 C28 1.340(5) . ?
N5 Se2 1.7772(18) . ?
N5 Se2B 1.790(2) . ?
N6 C29 1.331(5) . ?
N6 Se2B 1.7762(19) . ?
N6 Se2 1.7874(17) . ?
C1 C6 1.390(5) . ?
C1 C2 1.392(5) . ?
C2 C3 1.396(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(5) . ?
C3 C7 1.501(5) . ?
C4 C5 1.389(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(5) . ?
C5 C8 1.504(5) . ?
C6 H6A 0.9500 . ?
C9 C10 1.500(5) . ?
C10 C15 1.365(5) . ?
C10 C11 1.434(5) . ?
C11 C12 1.357(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.421(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.449(5) . ?
C14 C15 1.429(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(5) . ?
C16 C21 1.393(5) . ?
C17 C18 1.391(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(5) . ?
C18 C22 1.497(4) . ?
C19 C20 1.393(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(5) . ?
C20 C23 1.502(5) . ?
C21 H21A 0.9500 . ?
C24 C25 1.502(5) . ?
C25 C30 1.360(5) . ?
C25 C26 1.432(5) . ?
C26 C27 1.357(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.423(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.446(5) . ?
C29 C30 1.427(5) . ?
C30 H30A 0.9500 . ?
O11 C31 1.305(11) . ?
N7 C31 1.323(18) . ?
N7 C33 1.476(10) . ?
N7 C32 1.519(12) . ?
C31 C32B 1.553(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N7B C31B 1.37(2) . ?
O12 C34 1.3016 . ?
N8 C34 1.3658 . ?
N8 C35 1.4299 . ?
N8 C36 1.522(5) . ?
C34 C35B 1.473(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 C37 1.2416 . ?
N9 C37 1.3438 . ?
N9 C38 1.4625 . ?
N9 C39 1.482(6) . ?
C37 C38B 1.498(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N9B C37B 1.30(3) . ?
O14 C40 1.250(8) . ?
N10 C40 1.316(12) . ?
N10 C41 1.466(8) . ?
N10 C42 1.489(8) . ?
C40 C41B 1.545(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N10B C40B 1.34(2) . ?

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
O11 Cd1 O1 100.19(14) . . ?
O11 Cd1 O2 89.90(12) . 2_576 ?
O1 Cd1 O2 127.30(9) . 2_576 ?
O11 Cd1 O9 89.86(11) . . ?
O1 Cd1 O9 81.29(9) . . ?
O2 Cd1 O9 150.89(9) 2_576 . ?
O11 Cd1 N6 164.21(12) . 2_666 ?
O1 Cd1 N6 95.54(11) . 2_666 ?
O2 Cd1 N6 79.41(9) 2_576 2_666 ?
O9 Cd1 N6 93.87(10) . 2_666 ?
O11 Cd1 O8 86.14(12) . . ?
O1 Cd1 O8 136.43(9) . . ?
O2 Cd1 O8 95.47(9) 2_576 . ?
O9 Cd1 O8 55.48(9) . . ?
N6 Cd1 O8 83.38(11) 2_666 . ?
O11 Cd1 O2 99.10(11) . . ?
O1 Cd1 O2 52.59(9) . . ?
O2 Cd1 O2 74.81(9) 2_576 . ?
O9 Cd1 O2 133.84(8) . . ?
N6 Cd1 O2 89.35(10) 2_666 . ?
O8 Cd1 O2 168.85(9) . . ?
O11 Cd1 C23 85.93(12) . . ?
O1 Cd1 C23 109.05(10) . . ?
O2 Cd1 C23 123.27(10) 2_576 . ?
O9 Cd1 C23 27.77(10) . . ?
N6 Cd1 C23 90.23(11) 2_666 . ?
O8 Cd1 C23 27.82(10) . . ?
O2 Cd1 C23 161.46(9) . . ?
O6 Cd2 O12 95.40(9) . . ?
O6 Cd2 O7 122.84(10) . 2_675 ?
O12 Cd2 O7 89.79(11) . 2_675 ?
O6 Cd2 O4 86.35(9) . 1_654 ?
O12 Cd2 O4 95.68(10) . 1_654 ?
O7 Cd2 O4 149.72(9) 2_675 1_654 ?
O6 Cd2 O3 142.22(10) . 1_654 ?
O12 Cd2 O3 91.88(9) . 1_654 ?
O7 Cd2 O3 94.14(9) 2_675 1_654 ?
O4 Cd2 O3 56.02(9) 1_654 1_654 ?
O6 Cd2 N3 92.49(11) . 2_666 ?
O12 Cd2 N3 169.86(9) . 2_666 ?
O7 Cd2 N3 80.58(11) 2_675 2_666 ?
O4 Cd2 N3 91.16(10) 1_654 2_666 ?
O3 Cd2 N3 85.73(11) 1_654 2_666 ?
O6 Cd2 C8 114.32(10) . 1_654 ?
O12 Cd2 C8 93.43(10) . 1_654 ?
O7 Cd2 C8 122.13(10) 2_675 1_654 ?
O4 Cd2 C8 27.99(10) 1_654 1_654 ?
O3 Cd2 C8 28.06(10) 1_654 1_654 ?
N3 Cd2 C8 89.09(11) 2_666 1_654 ?
C7 O1 Cd1 100.5(2) . . ?
C7 O2 Cd1 167.9(3) . 2_576 ?
C7 O2 Cd1 85.5(2) . . ?
Cd1 O2 Cd1 105.19(9) 2_576 . ?
C8 O3 Cd2 89.6(2) . 1_456 ?
C8 O4 Cd2 91.7(2) . 1_456 ?
C22 O6 Cd2 107.5(2) . . ?
C22 O7 Cd2 172.0(2) . 2_675 ?
C23 O8 Cd1 89.2(2) . . ?
C23 O9 Cd1 92.2(2) . . ?
C9 N1 C1 123.1(3) . . ?
C9 N1 H1N 121(3) . . ?
C1 N1 H1N 113(3) . . ?
C13 N2 Se1B 106.8(3) . . ?
C13 N2 Se1 107.6(3) . . ?
C14 N3 Se1B 107.6(3) . . ?
C14 N3 Se1 108.7(2) . . ?
C14 N3 Cd2 131.2(2) . 2_666 ?
Se1 N3 Cd2 118.51(15) . 2_666 ?
C24 N4 C16 123.1(3) . . ?
C24 N4 H4N 120(3) . . ?
C16 N4 H4N 111(3) . . ?
C28 N5 Se2 108.6(2) . . ?
C28 N5 Se2B 106.5(3) . . ?
C29 N6 Se2B 107.4(2) . . ?
C29 N6 Se2 109.0(2) . . ?
C29 N6 Cd1 128.73(19) . 2_666 ?
Se2 N6 Cd1 120.19(15) . 2_666 ?
N3 Se1 N2 92.87(15) . . ?
N5 Se2 N6 92.43(15) . . ?
N2 Se1B N3 93.4(2) . . ?
N6 Se2B N5 92.37(18) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 N1 121.0(3) . . ?
C2 C1 N1 119.6(3) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C7 121.5(3) . . ?
C2 C3 C7 118.1(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 C8 121.8(3) . . ?
C6 C5 C8 117.1(3) . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
O1 C7 O2 121.2(3) . . ?
O1 C7 C3 118.1(3) . . ?
O2 C7 C3 120.7(3) . . ?
O4 C8 O3 122.5(3) . . ?
O4 C8 C5 117.8(3) . . ?
O3 C8 C5 119.6(3) . . ?
O4 C8 Cd2 60.27(18) . 1_456 ?
O3 C8 Cd2 62.35(18) . 1_456 ?
C5 C8 Cd2 175.5(3) . 1_456 ?
O5 C9 N1 125.0(3) . . ?
O5 C9 C10 119.3(3) . . ?
N1 C9 C10 115.7(3) . . ?
C15 C10 C11 121.3(3) . . ?
C15 C10 C9 121.7(3) . . ?
C11 C10 C9 116.6(3) . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
N2 C13 C12 124.3(4) . . ?
N2 C13 C14 116.2(3) . . ?
C12 C13 C14 119.5(3) . . ?
N3 C14 C15 125.4(3) . . ?
N3 C14 C13 114.7(3) . . ?
C15 C14 C13 119.9(3) . . ?
C10 C15 C14 118.4(3) . . ?
C10 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C17 C16 C21 119.6(3) . . ?
C17 C16 N4 118.9(3) . . ?
C21 C16 N4 121.5(3) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 C22 117.7(3) . . ?
C19 C18 C22 121.6(3) . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 C23 121.4(3) . . ?
C21 C20 C23 118.0(3) . . ?
C16 C21 C20 120.1(3) . . ?
C16 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
O7 C22 O6 122.2(3) . . ?
O7 C22 C18 119.9(3) . . ?
O6 C22 C18 117.8(3) . . ?
O9 C23 O8 122.6(3) . . ?
O9 C23 C20 117.7(3) . . ?
O8 C23 C20 119.7(3) . . ?
O9 C23 Cd1 60.03(18) . . ?
O8 C23 Cd1 62.94(18) . . ?
C20 C23 Cd1 170.2(3) . . ?
O10 C24 N4 124.7(3) . . ?
O10 C24 C25 120.8(3) . . ?
N4 C24 C25 114.5(3) . . ?
C30 C25 C26 121.5(3) . . ?
C30 C25 C24 120.9(3) . . ?
C26 C25 C24 117.5(3) . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
N5 C28 C27 125.6(3) . . ?
N5 C28 C29 115.3(3) . . ?
C27 C28 C29 119.1(3) . . ?
N6 C29 C30 125.0(3) . . ?
N6 C29 C28 114.6(3) . . ?
C30 C29 C28 120.4(3) . . ?
C25 C30 C29 118.2(3) . . ?
C25 C30 H30A 120.9 . . ?
C29 C30 H30A 120.9 . . ?
C31 O11 Cd1 119.2(4) . . ?
C31 N7 C33 119.2(11) . . ?
C31 N7 C32 112.4(9) . . ?
C33 N7 C32 128.4(8) . . ?
O11 C31 N7 118.6(13) . . ?
O11 C31 C32B 125.9(9) . . ?
N7 C31 C32B 115.4(9) . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O12 Cd2 132.16(12) . . ?
C34 N8 C35 131.6 . . ?
C34 N8 C36 117.6(3) . . ?
C35 N8 C36 110.7(3) . . ?
O12 C34 N8 116.5 . . ?
O12 C34 C35B 120.6(3) . . ?
N8 C34 C35B 122.8(3) . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 N9 C38 118.1 . . ?
C37 N9 C39 120.9(2) . . ?
C38 N9 C39 121.0(2) . . ?
O13 C37 N9 117.6 . . ?
O13 C37 C38B 125.8(2) . . ?
N9 C37 C38B 116.5(2) . . ?
N9 C38 H38A 109.5 . . ?
N9 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N9 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
N9 C39 H39A 109.5 . . ?
N9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N10 C41 116.5(6) . . ?
C40 N10 C42 120.9(7) . . ?
C41 N10 C42 122.6(6) . . ?
O14 C40 N10 118.6(8) . . ?
O14 C40 C41B 125.6(7) . . ?
N10 C40 C41B 115.7(6) . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N3 Se1 N2 -0.6(3) . . . . ?
Cd2 N3 Se1 N2 -167.92(19) 2_666 . . . ?
C13 N2 Se1 N3 0.7(3) . . . . ?
C28 N5 Se2 N6 -2.2(3) . . . . ?
C29 N6 Se2 N5 1.6(3) . . . . ?
Cd1 N6 Se2 N5 -163.43(19) 2_666 . . . ?
C13 N2 Se1B N3 -10.1(11) . . . . ?
C14 N3 Se1B N2 10.3(11) . . . . ?
Cd2 N3 Se1B N2 -163.9(4) 2_666 . . . ?
C29 N6 Se2B N5 -17.6(5) . . . . ?
Cd1 N6 Se2B N5 -170.7(2) 2_666 . . . ?
C28 N5 Se2B N6 16.8(5) . . . . ?
C9 N1 C1 C6 -37.5(6) . . . . ?
C9 N1 C1 C2 143.8(4) . . . . ?
C6 C1 C2 C3 4.0(6) . . . . ?
N1 C1 C2 C3 -177.2(3) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C1 C2 C3 C7 176.5(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C7 C3 C4 C5 -179.8(3) . . . . ?
C3 C4 C5 C6 2.8(6) . . . . ?
C3 C4 C5 C8 -179.0(3) . . . . ?
C2 C1 C6 C5 -3.3(6) . . . . ?
N1 C1 C6 C5 178.0(3) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C8 C5 C6 C1 -178.5(3) . . . . ?
Cd1 O1 C7 O2 -5.0(4) . . . . ?
Cd1 O1 C7 C3 177.7(3) . . . . ?
Cd1 O2 C7 O1 156.2(10) 2_576 . . . ?
Cd1 O2 C7 O1 4.4(4) . . . . ?
Cd1 O2 C7 C3 -26.6(14) 2_576 . . . ?
Cd1 O2 C7 C3 -178.4(3) . . . . ?
C4 C3 C7 O1 -177.3(4) . . . . ?
C2 C3 C7 O1 4.9(5) . . . . ?
C4 C3 C7 O2 5.5(5) . . . . ?
C2 C3 C7 O2 -172.4(3) . . . . ?
Cd2 O4 C8 O3 -3.4(4) 1_456 . . . ?
Cd2 O4 C8 C5 175.3(3) 1_456 . . . ?
Cd2 O3 C8 O4 3.3(4) 1_456 . . . ?
Cd2 O3 C8 C5 -175.3(3) 1_456 . . . ?
C4 C5 C8 O4 172.7(4) . . . . ?
C6 C5 C8 O4 -8.9(5) . . . . ?
C4 C5 C8 O3 -8.6(6) . . . . ?
C6 C5 C8 O3 169.8(4) . . . . ?
C1 N1 C9 O5 -0.8(6) . . . . ?
C1 N1 C9 C10 177.1(3) . . . . ?
O5 C9 C10 C15 138.6(4) . . . . ?
N1 C9 C10 C15 -39.5(5) . . . . ?
O5 C9 C10 C11 -34.6(6) . . . . ?
N1 C9 C10 C11 147.3(4) . . . . ?
C15 C10 C11 C12 1.0(7) . . . . ?
C9 C10 C11 C12 174.2(4) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
Se1B N2 C13 C12 -172.9(9) . . . . ?
Se1 N2 C13 C12 178.8(4) . . . . ?
Se1B N2 C13 C14 7.5(9) . . . . ?
Se1 N2 C13 C14 -0.7(5) . . . . ?
C11 C12 C13 N2 -179.0(5) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
Se1B N3 C14 C15 172.7(8) . . . . ?
Se1 N3 C14 C15 -179.1(3) . . . . ?
Cd2 N3 C14 C15 -13.9(6) 2_666 . . . ?
Se1B N3 C14 C13 -7.9(9) . . . . ?
Se1 N3 C14 C13 0.3(4) . . . . ?
Cd2 N3 C14 C13 165.5(3) 2_666 . . . ?
N2 C13 C14 N3 0.2(5) . . . . ?
C12 C13 C14 N3 -179.3(4) . . . . ?
N2 C13 C14 C15 179.7(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C11 C10 C15 C14 -0.2(6) . . . . ?
C9 C10 C15 C14 -173.1(3) . . . . ?
N3 C14 C15 C10 179.1(4) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C24 N4 C16 C17 136.6(4) . . . . ?
C24 N4 C16 C21 -43.3(5) . . . . ?
C21 C16 C17 C18 3.9(5) . . . . ?
N4 C16 C17 C18 -176.1(3) . . . . ?
C16 C17 C18 C19 -2.7(5) . . . . ?
C16 C17 C18 C22 173.0(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C22 C18 C19 C20 -175.5(3) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C18 C19 C20 C23 177.6(3) . . . . ?
C17 C16 C21 C20 -2.4(6) . . . . ?
N4 C16 C21 C20 177.6(3) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C23 C20 C21 C16 -176.5(3) . . . . ?
Cd2 O6 C22 O7 2.5(4) . . . . ?
Cd2 O6 C22 C18 -173.6(2) . . . . ?
C17 C18 C22 O7 -173.5(3) . . . . ?
C19 C18 C22 O7 2.1(5) . . . . ?
C17 C18 C22 O6 2.7(5) . . . . ?
C19 C18 C22 O6 178.3(3) . . . . ?
Cd1 O9 C23 O8 -7.3(4) . . . . ?
Cd1 O9 C23 C20 169.2(3) . . . . ?
Cd1 O8 C23 O9 7.1(4) . . . . ?
Cd1 O8 C23 C20 -169.3(3) . . . . ?
C19 C20 C23 O9 -176.0(3) . . . . ?
C21 C20 C23 O9 0.2(5) . . . . ?
C19 C20 C23 O8 0.5(6) . . . . ?
C21 C20 C23 O8 176.7(4) . . . . ?
C16 N4 C24 O10 1.5(6) . . . . ?
C16 N4 C24 C25 -179.7(3) . . . . ?
O10 C24 C25 C30 140.7(4) . . . . ?
N4 C24 C25 C30 -38.2(5) . . . . ?
O10 C24 C25 C26 -35.2(5) . . . . ?
N4 C24 C25 C26 145.9(4) . . . . ?
C30 C25 C26 C27 1.7(6) . . . . ?
C24 C25 C26 C27 177.6(4) . . . . ?
C25 C26 C27 C28 -2.6(6) . . . . ?
Se2 N5 C28 C27 -179.4(4) . . . . ?
Se2B N5 C28 C27 166.2(5) . . . . ?
Se2 N5 C28 C29 2.3(4) . . . . ?
Se2B N5 C28 C29 -12.1(5) . . . . ?
C26 C27 C28 N5 -176.4(4) . . . . ?
C26 C27 C28 C29 1.9(6) . . . . ?
Se2B N6 C29 C30 -165.4(4) . . . . ?
Se2 N6 C29 C30 -179.9(3) . . . . ?
Cd1 N6 C29 C30 -16.6(5) 2_666 . . . ?
Se2B N6 C29 C28 14.0(5) . . . . ?
Se2 N6 C29 C28 -0.6(4) . . . . ?
Cd1 N6 C29 C28 162.8(3) 2_666 . . . ?
N5 C28 C29 N6 -1.2(5) . . . . ?
C27 C28 C29 N6 -179.6(4) . . . . ?
N5 C28 C29 C30 178.2(3) . . . . ?
C27 C28 C29 C30 -0.2(6) . . . . ?
C26 C25 C30 C29 0.0(5) . . . . ?
C24 C25 C30 C29 -175.7(3) . . . . ?
N6 C29 C30 C25 178.6(4) . . . . ?
C28 C29 C30 C25 -0.7(5) . . . . ?
Cd1 O11 C31 N7 -88.7(8) . . . . ?
Cd1 O11 C31 C32B 87.9(8) . . . . ?
C33 N7 C31 O11 178.4(6) . . . . ?
C32 N7 C31 O11 -3.1(10) . . . . ?
C33 N7 C31 C32B 1.5(10) . . . . ?
C32 N7 C31 C32B 180.0(6) . . . . ?
Cd2 O12 C34 N8 -178.05(9) . . . . ?
Cd2 O12 C34 C35B -0.6(3) . . . . ?
C35 N8 C34 O12 -1.5 . . . . ?
C36 N8 C34 O12 -178.4(3) . . . . ?
C35 N8 C34 C35B -178.9(3) . . . . ?
C36 N8 C34 C35B 4.2(4) . . . . ?
C38 N9 C37 O13 -2.7 . . . . ?
C39 N9 C37 O13 178.2(4) . . . . ?
C38 N9 C37 C38B 177.3(3) . . . . ?
C39 N9 C37 C38B -1.8(4) . . . . ?
C41 N10 C40 O14 0.0(9) . . . . ?
C42 N10 C40 O14 -178.0(6) . . . . ?
C41 N10 C40 C41B -178.8(5) . . . . ?
C42 N10 C40 C41B 3.2(9) . . . . ?

_refine_diff_density_max         2.494
_refine_diff_density_min         -2.287
_refine_diff_density_rms         0.120



