# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_COMPOUND-4
_database_code_depnum_ccdc_archive 'CCDC 2257881'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 N4 O2 P2 Se2 Zn'
_chemical_formula_sum            'C24 H48 N4 O2 P2 Se2 Zn'
_chemical_formula_weight         709.89

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'
P P 0.1023 0.0942 '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                   9.0915(3)
_cell_length_b                   11.0372(3)
_cell_length_c                   16.6969(5)
_cell_angle_alpha                98.7490(10)
_cell_angle_beta                 91.2890(10)
_cell_angle_gamma                102.3670(10)
_cell_volume                     1614.89(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9422
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.40

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    3.139
_shelx_estimated_absorpt_T_min   0.365
_shelx_estimated_absorpt_T_max   0.640

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the 
 direction cosines etc. They are given here for emergency use only: 
 CELL 0.71073   10.220   16.429   19.661   89.989   90.044   89.968 
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.83
_diffrn_reflns_number            14098
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         25.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5929
_reflns_number_gt                4898
_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       'APEX2 V2012 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0320P)²+0.6012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5929
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Zn Zn 0.18312(3) 0.50928(3) 0.25574(2) 0.03715(9) Uani 1 1 d . . . . .
Se1 Se 0.01968(3) 0.31219(3) 0.27405(2) 0.04861(9) Uani 1 1 d . . . . .
Se2 Se 0.08047(3) 0.69197(3) 0.29814(2) 0.05134(10) Uani 1 1 d . . . . .
P1 P 0.07525(8) 0.21471(6) 0.15864(4) 0.03588(16) Uani 1 1 d . . . . .
P2 P 0.29612(7) 0.80238(6) 0.35518(4) 0.03488(16) Uani 1 1 d . . . . .
O1 O 0.2236(2) 0.48855(17) 0.14075(10) 0.0486(5) Uani 1 1 d . . . . .
O2 O 0.3870(2) 0.54550(17) 0.30586(11) 0.0442(5) Uani 1 1 d . . . . .
N1 N 0.0982(3) 0.2864(2) 0.08200(12) 0.0411(5) Uani 1 1 d . . . . .
N2 N 0.1786(3) 0.4418(2) 0.00633(13) 0.0515(6) Uani 1 1 d . . . . .
N3 N 0.4134(2) 0.73551(19) 0.39385(13) 0.0386(5) Uani 1 1 d . . . . .
N4 N 0.5830(2) 0.6105(2) 0.39689(13) 0.0411(5) Uani 1 1 d . . . . .
C1 C 0.1673(3) 0.4053(2) 0.08044(15) 0.0378(6) Uani 1 1 d . . . . .
C2 C 0.2378(4) 0.5718(3) -0.00337(18) 0.0559(8) Uani 1 1 d . . . . .
H2A H 0.274810 0.621212 0.049098 0.067 Uiso 1 1 calc R U . . .
H2B H 0.157438 0.605772 -0.024152 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3636(4) 0.5818(3) -0.06055(19) 0.0567(8) Uani 1 1 d . . . . .
H3A H 0.449748 0.559148 -0.036245 0.068 Uiso 1 1 calc R U . . .
H3B H 0.394305 0.667907 -0.070028 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3138(4) 0.4960(3) -0.14042(19) 0.0665(9) Uani 1 1 d . . . . .
H4A H 0.398966 0.497812 -0.174534 0.080 Uiso 1 1 calc R U . . .
H4B H 0.237064 0.525815 -0.168247 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2512(4) 0.3625(3) -0.12702(18) 0.0595(8) Uani 1 1 d . . . . .
H5A H 0.213299 0.310446 -0.178552 0.071 Uiso 1 1 calc R U . . .
H5B H 0.331306 0.329263 -0.105143 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1260(4) 0.3574(3) -0.06930(16) 0.0552(8) Uani 1 1 d . . . . .
H6A H 0.041096 0.381604 -0.093681 0.066 Uiso 1 1 calc R U . . .
H6B H 0.092578 0.272197 -0.058478 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2378(3) 0.1464(3) 0.17596(19) 0.0510(7) Uani 1 1 d . . . . .
H7 H 0.211202 0.090779 0.216405 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2712(5) 0.0665(4) 0.0990(2) 0.0900(13) Uani 1 1 d . . . . .
H8A H 0.289202 0.116945 0.056673 0.135 Uiso 1 1 calc R U . . .
H8B H 0.186652 -0.002380 0.082636 0.135 Uiso 1 1 calc R U . . .
H8C H 0.359029 0.034645 0.109079 0.135 Uiso 1 1 calc R U . . .
C9 C 0.3740(4) 0.2470(3) 0.2106(2) 0.0752(10) Uani 1 1 d . . . . .
H9A H 0.459355 0.209661 0.215120 0.113 Uiso 1 1 calc R U . . .
H9B H 0.353837 0.286222 0.263342 0.113 Uiso 1 1 calc R U . . .
H9C H 0.395190 0.308892 0.175375 0.113 Uiso 1 1 calc R U . . .
C10 C -0.0830(3) 0.0814(3) 0.12728(18) 0.0476(7) Uani 1 1 d . . . . .
H10 H -0.057910 0.034887 0.076507 0.057 Uiso 1 1 calc R U . . .
C11 C -0.2255(4) 0.1263(3) 0.1091(2) 0.0681(9) Uani 1 1 d . . . . .
H11A H -0.305699 0.055080 0.089596 0.102 Uiso 1 1 calc R U . . .
H11B H -0.207050 0.179884 0.068549 0.102 Uiso 1 1 calc R U . . .
H11C H -0.253569 0.172202 0.157787 0.102 Uiso 1 1 calc R U . . .
C12 C -0.1089(4) -0.0095(3) 0.1886(2) 0.0752(10) Uani 1 1 d . . . . .
H12A H -0.123621 0.035193 0.240717 0.113 Uiso 1 1 calc R U . . .
H12B H -0.022698 -0.045923 0.192491 0.113 Uiso 1 1 calc R U . . .
H12C H -0.196756 -0.074759 0.171064 0.113 Uiso 1 1 calc R U . . .
C13 C 0.4559(3) 0.6303(2) 0.36280(15) 0.0341(6) Uani 1 1 d . . . . .
C14 C 0.6519(3) 0.5074(3) 0.36217(17) 0.0470(7) Uani 1 1 d . . . . .
H14A H 0.735646 0.539601 0.330688 0.056 Uiso 1 1 calc R U . . .
H14B H 0.578326 0.445489 0.325931 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7079(3) 0.4456(3) 0.42809(18) 0.0514(7) Uani 1 1 d . . . . .
H15A H 0.622349 0.402763 0.454340 0.062 Uiso 1 1 calc R U . . .
H15B H 0.761426 0.383212 0.403954 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8114(3) 0.5405(3) 0.49069(19) 0.0543(8) Uani 1 1 d . . . . .
H16A H 0.837703 0.499484 0.534634 0.065 Uiso 1 1 calc R U . . .
H16B H 0.903568 0.574986 0.466194 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7365(3) 0.6452(3) 0.52391(18) 0.0524(8) Uani 1 1 d . . . . .
H17A H 0.807669 0.708497 0.560629 0.063 Uiso 1 1 calc R U . . .
H17B H 0.651822 0.612240 0.554543 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6815(3) 0.7050(3) 0.45684(18) 0.0499(7) Uani 1 1 d . . . . .
H18A H 0.626808 0.767303 0.479750 0.060 Uiso 1 1 calc R U . . .
H18B H 0.767239 0.747402 0.430562 0.060 Uiso 1 1 calc R U . . .
C19 C 0.2509(3) 0.9117(2) 0.43917(16) 0.0437(7) Uani 1 1 d . . . . .
H19 H 0.345960 0.967560 0.462261 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1802(4) 0.8428(3) 0.50575(19) 0.0627(9) Uani 1 1 d . . . . .
H20A H 0.169893 0.902733 0.552178 0.094 Uiso 1 1 calc R U . . .
H20B H 0.243542 0.789594 0.520754 0.094 Uiso 1 1 calc R U . . .
H20C H 0.082648 0.792467 0.486387 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1504(4) 0.9941(3) 0.4112(2) 0.0650(9) Uani 1 1 d . . . . .
H21A H 0.058650 0.941659 0.385015 0.097 Uiso 1 1 calc R U . . .
H21B H 0.202438 1.043639 0.373658 0.097 Uiso 1 1 calc R U . . .
H21C H 0.127145 1.048709 0.457297 0.097 Uiso 1 1 calc R U . . .
C22 C 0.3907(4) 0.8965(3) 0.28268(18) 0.0532(8) Uani 1 1 d . . . . .
H22 H 0.318486 0.940501 0.262171 0.064 Uiso 1 1 calc R U . . .
C23 C 0.5263(4) 0.9959(4) 0.3230(3) 0.0902(13) Uani 1 1 d . . . . .
H23A H 0.593504 0.955964 0.349242 0.135 Uiso 1 1 calc R U . . .
H23B H 0.492354 1.055074 0.362465 0.135 Uiso 1 1 calc R U . . .
H23C H 0.578279 1.038983 0.282525 0.135 Uiso 1 1 calc R U . . .
C24 C 0.4359(5) 0.8129(4) 0.2107(2) 0.0819(12) Uani 1 1 d . . . . .
H24A H 0.479158 0.863481 0.171581 0.123 Uiso 1 1 calc R U . . .
H24B H 0.348444 0.752277 0.186191 0.123 Uiso 1 1 calc R U . . .
H24C H 0.508687 0.770099 0.228906 0.123 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
Zn O2 1.9508(17) . ?
Zn O1 1.9514(17) . ?
Zn Se2 2.4165(4) . ?
Zn Se1 2.4232(4) . ?
Se1 P1 2.1844(7) . ?
Se2 P2 2.1853(7) . ?
P1 N1 1.599(2) . ?
P1 C10 1.826(3) . ?
P1 C7 1.833(3) . ?
P2 N3 1.597(2) . ?
P2 C19 1.821(3) . ?
P2 C22 1.825(3) . ?
O1 C1 1.270(3) . ?
O2 C13 1.274(3) . ?
N1 C1 1.332(3) . ?
N2 C1 1.358(3) . ?
N2 C6 1.454(3) . ?
N2 C2 1.455(3) . ?
N3 C13 1.336(3) . ?
N4 C13 1.350(3) . ?
N4 C18 1.461(3) . ?
N4 C14 1.464(3) . ?
C2 C3 1.503(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.511(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.514(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.505(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.511(4) . ?
C7 C8 1.519(4) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.523(4) . ?
C10 C12 1.526(4) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.513(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.509(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.505(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.519(4) . ?
C19 C21 1.532(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.521(4) . ?
C22 C23 1.528(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn O1 101.18(8) . . ?
O2 Zn Se2 106.81(5) . . ?
O1 Zn Se2 112.46(6) . . ?
O2 Zn Se1 116.42(6) . . ?
O1 Zn Se1 105.06(5) . . ?
Se2 Zn Se1 114.259(16) . . ?
P1 Se1 Zn 92.58(2) . . ?
P2 Se2 Zn 92.87(2) . . ?
N1 P1 C10 104.84(12) . . ?
N1 P1 C7 110.28(13) . . ?
C10 P1 C7 105.63(14) . . ?
N1 P1 Se1 119.66(8) . . ?
C10 P1 Se1 106.31(10) . . ?
C7 P1 Se1 109.10(10) . . ?
N3 P2 C19 105.01(12) . . ?
N3 P2 C22 109.11(13) . . ?
C19 P2 C22 106.89(14) . . ?
N3 P2 Se2 120.55(8) . . ?
C19 P2 Se2 106.24(9) . . ?
C22 P2 Se2 108.22(11) . . ?
C1 O1 Zn 132.83(17) . . ?
C13 O2 Zn 132.46(16) . . ?
C1 N1 P1 128.11(18) . . ?
C1 N2 C6 123.6(2) . . ?
C1 N2 C2 122.1(2) . . ?
C6 N2 C2 114.2(2) . . ?
C13 N3 P2 128.34(18) . . ?
C13 N4 C18 122.7(2) . . ?
C13 N4 C14 121.7(2) . . ?
C18 N4 C14 113.9(2) . . ?
O1 C1 N1 127.1(2) . . ?
O1 C1 N2 116.3(2) . . ?
N1 C1 N2 116.5(2) . . ?
N2 C2 C3 111.2(3) . . ?
N2 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 110.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 111.0(3) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 110.0(3) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C9 C7 C8 111.9(3) . . ?
C9 C7 P1 111.1(2) . . ?
C8 C7 P1 111.1(2) . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
P1 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 111.4(3) . . ?
C11 C10 P1 110.7(2) . . ?
C12 C10 P1 112.7(2) . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
P1 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N3 126.7(2) . . ?
O2 C13 N4 116.8(2) . . ?
N3 C13 N4 116.4(2) . . ?
N4 C14 C15 111.0(2) . . ?
N4 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.4(2) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 110.7(2) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.5(2) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C17 110.8(2) . . ?
N4 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C21 111.2(3) . . ?
C20 C19 P2 111.04(19) . . ?
C21 C19 P2 112.1(2) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
P2 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.3(3) . . ?
C24 C22 P2 110.7(2) . . ?
C23 C22 P2 111.6(2) . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
P2 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_COMPOUND-5
_database_code_depnum_ccdc_archive 'CCDC 2257882'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 Cd N4 P2 S2 Se2'
_chemical_formula_sum            'C24 H48 Cd N4 P2 S2 Se2'
_chemical_formula_weight         789.04

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1883(2)
_cell_length_b                   17.1917(2)
_cell_length_c                   13.48050(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.1140(10)
_cell_angle_gamma                90
_cell_volume                     3450.52(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9473
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.33

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    2.976
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5449
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   
; 
 The following wavelength and cell were deduced by SADABS from the 
 direction cosines etc. They are given here for emergency use only: 
 CELL 0.71070   16.178   17.182   13.467   90.004  113.090   90.017 
  
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.83
_diffrn_reflns_number            14591
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3162
_reflns_number_gt                2646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 

piperidine, isopropyl fragment and selenium atom are disordered 
and were refined in two position using a variable site occupational 
factor (SOF). 
The ratio of SOF was 0.65/0.35 for piperidine and 0.76/0.24 for 
isopropyl fragment and 0.58/0.42 for Se1/se1A. 307 restraints 
were applied as follow: 252 for SIMU, 36 for DELU, 18 for SAME/SADI 
and 1 for DFIX instructions.

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

_computing_data_collection       'APEX2 V2012 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0422P)²+3.6949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3162
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.18508(2) 0.250000 0.06563(14) Uani 1 2 d S T P . .
Se1 Se 0.39945(3) 0.26547(3) 0.32627(3) 0.08551(17) Uani 1 1 d . . . . .
S1 S 0.60295(6) 0.10578(6) 0.40530(6) 0.0720(3) Uani 1 1 d . . . . .
P1 P 0.50198(5) 0.25695(4) 0.48801(6) 0.04973(19) Uani 1 1 d . . . . .
N1 N 0.52918(16) 0.17179(13) 0.53747(19) 0.0506(5) Uani 1 1 d . . . . .
N2 N 0.59540(18) 0.05422(15) 0.5859(2) 0.0591(6) Uani 1 1 d . . . . .
C1 C 0.57185(18) 0.11372(16) 0.5154(2) 0.0472(6) Uani 1 1 d . . . . .
C2 C 0.5912(3) 0.0611(2) 0.6921(3) 0.0735(10) Uani 1 1 d . . . . .
H2A H 0.563188 0.015097 0.706715 0.088 Uiso 1 1 calc R U . . .
H2B H 0.554995 0.105890 0.693018 0.088 Uiso 1 1 calc R U . . .
C3 C 0.6833(3) 0.0701(3) 0.7767(3) 0.0899(12) Uani 1 1 d . . . . .
H3A H 0.680106 0.071876 0.847071 0.108 Uiso 1 1 calc R U . . .
H3B H 0.708689 0.118916 0.765924 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7433(3) 0.0045(3) 0.7741(3) 0.0954(13) Uani 1 1 d . . . . .
H4A H 0.724229 -0.042931 0.797842 0.115 Uiso 1 1 calc R U . . .
H4B H 0.804401 0.015583 0.823476 0.115 Uiso 1 1 calc R U . . .
C5 C 0.7408(3) -0.0071(3) 0.6625(4) 0.0924(13) Uani 1 1 d . . . . .
H5A H 0.773952 -0.053872 0.661360 0.111 Uiso 1 1 calc R U . . .
H5B H 0.770337 0.036497 0.644314 0.111 Uiso 1 1 calc R U . . .
C6 C 0.6466(3) -0.0140(2) 0.5791(3) 0.0798(10) Uani 1 1 d . . . . .
H6A H 0.647448 -0.017387 0.507744 0.096 Uiso 1 1 calc R U . . .
H6B H 0.618650 -0.060749 0.591827 0.096 Uiso 1 1 calc R U . . .
C7 C 0.6046(3) 0.3083(2) 0.5024(3) 0.0785(10) Uani 1 1 d . . . . .
H7 H 0.630168 0.277410 0.460195 0.094 Uiso 1 1 calc R U . . .
C8 C 0.6738(3) 0.3034(3) 0.6170(5) 0.122(2) Uani 1 1 d . . . . .
H8A H 0.730566 0.322013 0.619621 0.147 Uiso 1 1 calc R U . . .
H8B H 0.679949 0.250326 0.640932 0.147 Uiso 1 1 calc R U . . .
H8C H 0.654863 0.334781 0.663103 0.147 Uiso 1 1 calc R U . . .
C9 C 0.5920(4) 0.3890(3) 0.4524(5) 0.133(2) Uani 1 1 d . . . . .
H9A H 0.578736 0.425295 0.498159 0.159 Uiso 1 1 calc R U . . .
H9B H 0.543226 0.388010 0.382805 0.159 Uiso 1 1 calc R U . . .
H9C H 0.646081 0.404529 0.444524 0.159 Uiso 1 1 calc R U . . .
C10 C 0.4554(3) 0.2996(2) 0.5801(3) 0.0773(10) Uani 1 1 d . . . . .
H10 H 0.503222 0.298326 0.652532 0.093 Uiso 1 1 calc R U . . .
C11 C 0.4262(5) 0.3829(3) 0.5563(6) 0.162(3) Uani 1 1 d . . . . .
H11A H 0.374883 0.385773 0.489224 0.195 Uiso 1 1 calc R U . . .
H11B H 0.474408 0.413027 0.551403 0.195 Uiso 1 1 calc R U . . .
H11C H 0.410803 0.403078 0.613222 0.195 Uiso 1 1 calc R U . . .
C12 C 0.3803(4) 0.2501(3) 0.5832(5) 0.125(2) Uani 1 1 d . . . . .
H12A H 0.357800 0.272041 0.633165 0.150 Uiso 1 1 calc R U . . .
H12B H 0.402072 0.198461 0.605791 0.150 Uiso 1 1 calc R U . . .
H12C H 0.332941 0.248195 0.512611 0.150 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 S1 2.5060(9) 2_655 ?
Cd1 S1 2.5060(9) . ?
Cd1 Se1 2.6325(4) 2_655 ?
Cd1 Se1 2.6325(4) . ?
Se1 P1 2.1654(8) . ?
S1 C1 1.750(3) . ?
P1 N1 1.597(2) . ?
P1 C7 1.824(4) . ?
P1 C10 1.838(4) . ?
N1 C1 1.313(4) . ?
N2 C1 1.345(4) . ?
N2 C6 1.459(4) . ?
N2 C2 1.465(4) . ?
C2 C3 1.488(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.503(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.503(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.513(6) . ?
C7 C9 1.521(6) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.497(6) . ?
C10 C11 1.503(6) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
S1 Cd1 S1 114.08(5) 2_655 . ?
S1 Cd1 Se1 105.648(19) 2_655 2_655 ?
S1 Cd1 Se1 107.55(3) . 2_655 ?
S1 Cd1 Se1 107.55(3) 2_655 . ?
S1 Cd1 Se1 105.649(19) . . ?
Se1 Cd1 Se1 116.67(3) 2_655 . ?
P1 Se1 Cd1 90.61(2) . . ?
C1 S1 Cd1 110.35(10) . . ?
N1 P1 C7 107.99(16) . . ?
N1 P1 C10 101.67(16) . . ?
C7 P1 C10 109.49(19) . . ?
N1 P1 Se1 117.33(10) . . ?
C7 P1 Se1 112.37(14) . . ?
C10 P1 Se1 107.30(14) . . ?
C1 N1 P1 133.3(2) . . ?
C1 N2 C6 125.3(3) . . ?
C1 N2 C2 121.3(3) . . ?
C6 N2 C2 111.8(3) . . ?
N1 C1 N2 116.5(2) . . ?
N1 C1 S1 127.1(2) . . ?
N2 C1 S1 116.3(2) . . ?
N2 C2 C3 109.9(3) . . ?
N2 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C4 111.6(4) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.2(3) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 112.3(3) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N2 C6 C5 109.0(3) . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C9 114.8(4) . . ?
C8 C7 P1 111.1(3) . . ?
C9 C7 P1 115.9(3) . . ?
C8 C7 H7 104.5 . . ?
C9 C7 H7 104.5 . . ?
P1 C7 H7 104.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.9(4) . . ?
C12 C10 P1 110.2(3) . . ?
C11 C10 P1 114.5(3) . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
P1 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.068


# start Validation Reply Form

_vrf_PLAT232_COMPOUND-5          
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cd1   --Se1   .    11.7 s.u.  
RESPONSE: ...Cd atom is bonded to Se and S atoms.
;

# 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_COMPOUND-6
_database_code_depnum_ccdc_archive 'CCDC 2257883'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H96 Cd2 N8 O4 P4 Se4'
_chemical_formula_sum            'C48 H96 Cd2 N8 O4 P4 Se4'
_chemical_formula_weight         1513.84

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'
P P 0.1023 0.0942 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8582(11)
_cell_length_b                   13.3662(12)
_cell_length_c                   21.3305(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.189(5)
_cell_angle_gamma                90
_cell_volume                     3304.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9172
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.27

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.986
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71086   11.842   13.317   21.325   89.968  102.197   90.018

;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.83
_diffrn_reflns_number            18757
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6020
_reflns_number_gt                4489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 

 Selenium atom and two isopropyl fragments are disordered and  
 were refined in two position using a variable site occupational
 factor (SOF). The ratio of SOF was 0.66(2)/0.34(2) for Se1/se1A,
 and 0.57(5)/0.4(5)3 and 0.618(13)/0.382(13) for   each isopropyl fragment.  
 50 restraints were applied as follow:  120 for SIMU, 20 for DELU, 
 10 for SAME/SADI and 1 for DFIX instructions.  
 In the last refinement 1 reflections was omitted.

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

_computing_data_collection       'APEX2 V2012 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0326P)²+1.8858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6020
_refine_ls_number_parameters     377
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.038
_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
Se1 Se 0.75009(4) 0.34371(4) 0.01328(3) 0.07762(18) Uani 1 1 d . . . . .
Cd1 Cd 0.66177(2) 0.52003(2) 0.02592(2) 0.04612(10) Uani 1 1 d D U . . .
Se2 Se 0.7041(5) 0.6185(4) 0.13570(14) 0.0560(6) Uani 0.66(2) 1 d D U P A 1
Se2A Se 0.7408(13) 0.5900(9) 0.14000(19) 0.0633(18) Uani 0.34(2) 1 d D U P A 2
P1 P 0.62827(9) 0.26005(8) 0.05656(5) 0.0502(3) Uani 1 1 d . . . . .
O1 O 0.4935(2) 0.44838(18) 0.05413(11) 0.0445(6) Uani 1 1 d . . . . .
O2 O 0.7630(2) 0.6242(2) -0.02505(12) 0.0540(7) Uani 1 1 d . . . . .
N1 N 0.5764(3) 0.3108(3) 0.11298(15) 0.0547(9) Uani 1 1 d . . . . .
N2 N 0.4732(3) 0.4264(3) 0.15677(15) 0.0642(10) Uani 1 1 d . . . . .
C1 C 0.5145(3) 0.3939(3) 0.10586(17) 0.0460(10) Uani 1 1 d . . . . .
C2 C 0.4954(5) 0.3709(4) 0.2174(2) 0.0908(17) Uani 1 1 d . . . . .
H2A H 0.551698 0.318598 0.216347 0.109 Uiso 1 1 calc R U . . .
H2B H 0.424721 0.339861 0.223782 0.109 Uiso 1 1 calc R U . . .
C3 C 0.5403(6) 0.4426(6) 0.2712(3) 0.130(3) Uani 1 1 d . . . . .
H3A H 0.614221 0.468820 0.266375 0.156 Uiso 1 1 calc R U . . .
H3B H 0.552108 0.407095 0.311780 0.156 Uiso 1 1 calc R U . . .
C4 C 0.4573(8) 0.5285(7) 0.2722(3) 0.143(3) Uani 1 1 d . . . . .
H4A H 0.384526 0.502963 0.279328 0.172 Uiso 1 1 calc R U . . .
H4B H 0.488894 0.573892 0.306917 0.172 Uiso 1 1 calc R U . . .
C5 C 0.4375(6) 0.5840(5) 0.2089(3) 0.111(2) Uani 1 1 d . . . . .
H5A H 0.379366 0.635242 0.208244 0.133 Uiso 1 1 calc R U . . .
H5B H 0.508431 0.616436 0.204265 0.133 Uiso 1 1 calc R U . . .
C6 C 0.3987(5) 0.5130(4) 0.1545(2) 0.0826(15) Uani 1 1 d . . . . .
H6A H 0.321158 0.490450 0.155055 0.099 Uiso 1 1 calc R U . . .
H6B H 0.395863 0.548145 0.114415 0.099 Uiso 1 1 calc R U . . .
C7 C 0.5073(4) 0.2182(4) -0.0062(2) 0.0703(13) Uani 1 1 d . . . . .
H7 H 0.460404 0.278120 -0.018931 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5377(6) 0.1792(5) -0.0674(3) 0.119(2) Uani 1 1 d . . . . .
H8A H 0.580438 0.118009 -0.058442 0.178 Uiso 1 1 calc R U . . .
H8B H 0.583688 0.227939 -0.083617 0.178 Uiso 1 1 calc R U . . .
H8C H 0.468158 0.167006 -0.098754 0.178 Uiso 1 1 calc R U . . .
C9 C 0.4301(5) 0.1470(4) 0.0199(3) 0.110(2) Uani 1 1 d . . . . .
H9A H 0.361506 0.134977 -0.012212 0.165 Uiso 1 1 calc R U . . .
H9B H 0.409668 0.175716 0.057197 0.165 Uiso 1 1 calc R U . . .
H9C H 0.470055 0.085005 0.031215 0.165 Uiso 1 1 calc R U . . .
C10 C 0.7057(5) 0.1521(4) 0.0966(3) 0.0828(16) Uani 1 1 d . . . . .
H10 H 0.649054 0.110463 0.111893 0.099 Uiso 1 1 calc R U . . .
C11 C 0.7591(5) 0.0872(4) 0.0515(3) 0.107(2) Uani 1 1 d . . . . .
H11A H 0.809637 0.127305 0.032107 0.161 Uiso 1 1 calc R U . . .
H11B H 0.698982 0.059868 0.018607 0.161 Uiso 1 1 calc R U . . .
H11C H 0.802139 0.033712 0.075332 0.161 Uiso 1 1 calc R U . . .
C12 C 0.7938(6) 0.1848(5) 0.1550(3) 0.135(3) Uani 1 1 d . . . . .
H12A H 0.836502 0.127595 0.174255 0.202 Uiso 1 1 calc R U . . .
H12B H 0.755171 0.215355 0.185300 0.202 Uiso 1 1 calc R U . . .
H12C H 0.845777 0.232122 0.142391 0.202 Uiso 1 1 calc R U . . .
N3 N 0.8627(3) 0.7363(2) 0.05058(14) 0.0583(9) Uani 1 1 d . . . . .
N4 N 0.8361(3) 0.7664(3) -0.05673(14) 0.0594(10) Uani 1 1 d . . . . .
C13 C 0.8192(3) 0.7038(3) -0.00860(18) 0.0484(10) Uani 1 1 d . . . . .
C14 C 0.8058(4) 0.7349(4) -0.12333(19) 0.0723(14) Uani 1 1 d . . . . .
H14A H 0.745439 0.684746 -0.128320 0.087 Uiso 1 1 calc R U . . .
H14B H 0.872552 0.704872 -0.135414 0.087 Uiso 1 1 calc R U . . .
C15 C 0.7653(5) 0.8208(4) -0.1663(2) 0.0869(16) Uani 1 1 d . . . . .
H15A H 0.691403 0.843394 -0.158999 0.104 Uiso 1 1 calc R U . . .
H15B H 0.754055 0.798884 -0.210528 0.104 Uiso 1 1 calc R U . . .
C16 C 0.8496(5) 0.9073(4) -0.1556(2) 0.0895(17) Uani 1 1 d . . . . .
H16A H 0.919972 0.888166 -0.168791 0.107 Uiso 1 1 calc R U . . .
H16B H 0.816428 0.964019 -0.181388 0.107 Uiso 1 1 calc R U . . .
C17 C 0.8767(6) 0.9361(4) -0.0862(2) 0.103(2) Uani 1 1 d . . . . .
H17A H 0.936366 0.986924 -0.079180 0.123 Uiso 1 1 calc R U . . .
H17B H 0.808339 0.964507 -0.074911 0.123 Uiso 1 1 calc R U . . .
C18 C 0.9157(5) 0.8499(4) -0.0445(2) 0.099(2) Uani 1 1 d . . . . .
H18A H 0.990478 0.828363 -0.051033 0.119 Uiso 1 1 calc R U . . .
H18B H 0.924818 0.870267 -0.000099 0.119 Uiso 1 1 calc R U . . .
C19 C 0.9215(5) 0.7643(4) 0.1792(2) 0.0773(13) Uani 1 1 d D U . . .
H19 H 0.941194 0.727930 0.219944 0.093 Uiso 1 1 calc R U . B 1
C20 C 1.0289(18) 0.826(2) 0.1713(14) 0.111(5) Uani 0.57(5) 1 d D U P C 1
H20A H 1.091426 0.780774 0.169472 0.166 Uiso 0.57(5) 1 calc R U P C 1
H20B H 1.010578 0.863853 0.132392 0.166 Uiso 0.57(5) 1 calc R U P C 1
H20C H 1.051209 0.869995 0.207156 0.166 Uiso 0.57(5) 1 calc R U P C 1
C21 C 0.8201(16) 0.8358(16) 0.1822(10) 0.088(4) Uani 0.57(5) 1 d D U P C 1
H21A H 0.754061 0.797435 0.187125 0.132 Uiso 0.57(5) 1 calc R U P C 1
H21B H 0.841954 0.880254 0.218108 0.132 Uiso 0.57(5) 1 calc R U P C 1
H21C H 0.801324 0.874112 0.143344 0.132 Uiso 0.57(5) 1 calc R U P C 1
C20A C 1.0500(12) 0.790(3) 0.1804(17) 0.099(5) Uani 0.43(5) 1 d D U P C 2
H20D H 1.095276 0.730191 0.186499 0.149 Uiso 0.43(5) 1 calc R U P C 2
H20E H 1.055784 0.820918 0.140526 0.149 Uiso 0.43(5) 1 calc R U P C 2
H20F H 1.078050 0.835813 0.215028 0.149 Uiso 0.43(5) 1 calc R U P C 2
C21A C 0.847(2) 0.8594(15) 0.1696(17) 0.096(5) Uani 0.43(5) 1 d D U P C 2
H21D H 0.768352 0.842187 0.168913 0.144 Uiso 0.43(5) 1 calc R U P C 2
H21E H 0.874489 0.905182 0.204108 0.144 Uiso 0.43(5) 1 calc R U P C 2
H21F H 0.852223 0.890287 0.129606 0.144 Uiso 0.43(5) 1 calc R U P C 2
P2 P 0.87191(10) 0.67371(8) 0.11531(5) 0.0525(3) Uani 1 1 d D U . . .
C22 C 0.9908(9) 0.5847(8) 0.1237(4) 0.079(2) Uani 0.618(13) 1 d D U P A 1
H22 H 0.947144 0.528679 0.100698 0.095 Uiso 0.618(13) 1 calc R U P A 1
C23 C 1.0704(8) 0.5882(9) 0.0918(5) 0.099(3) Uani 0.618(13) 1 d D U P A 1
H23A H 1.041648 0.620288 0.051278 0.148 Uiso 0.618(13) 1 calc R U P A 1
H23B H 1.134670 0.625546 0.115446 0.148 Uiso 0.618(13) 1 calc R U P A 1
H23C H 1.094936 0.521516 0.084593 0.148 Uiso 0.618(13) 1 calc R U P A 1
C24 C 1.0225(10) 0.5355(9) 0.1898(5) 0.103(4) Uani 0.618(13) 1 d D U P A 1
H24A H 0.956913 0.536766 0.209561 0.155 Uiso 0.618(13) 1 calc R U P A 1
H24B H 1.045403 0.467486 0.185240 0.155 Uiso 0.618(13) 1 calc R U P A 1
H24C H 1.085136 0.571515 0.216094 0.155 Uiso 0.618(13) 1 calc R U P A 1
C22A C 0.9530(12) 0.5578(8) 0.1146(6) 0.060(2) Uani 0.382(13) 1 d D U P A 2
H22A H 0.884435 0.517631 0.097188 0.072 Uiso 0.382(13) 1 calc R U P A 2
C23A C 1.0079(15) 0.5289(12) 0.0723(7) 0.090(4) Uani 0.382(13) 1 d D U P A 2
H23D H 0.984637 0.568485 0.034222 0.136 Uiso 0.382(13) 1 calc R U P A 2
H23E H 1.089252 0.536781 0.088634 0.136 Uiso 0.382(13) 1 calc R U P A 2
H23F H 0.990914 0.459777 0.062337 0.136 Uiso 0.382(13) 1 calc R U P A 2
C24A C 0.9787(16) 0.5033(10) 0.1789(6) 0.080(4) Uani 0.382(13) 1 d D U P A 2
H24D H 0.932665 0.531336 0.206541 0.121 Uiso 0.382(13) 1 calc R U P A 2
H24E H 0.960601 0.433552 0.172184 0.121 Uiso 0.382(13) 1 calc R U P A 2
H24F H 1.058939 0.510556 0.198481 0.121 Uiso 0.382(13) 1 calc R U P A 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
Se1 P1 2.1799(11) . ?
Se1 Cd1 2.6160(6) . ?
Cd1 O2 2.261(2) . ?
Cd1 O1 2.271(2) 3_665 ?
Cd1 O1 2.401(2) . ?
Cd1 Se2A 2.590(4) . ?
Cd1 Se2 2.640(2) . ?
Se2 P2 2.249(3) . ?
Se2A P2 2.072(7) . ?
P1 N1 1.612(3) . ?
P1 C10 1.823(5) . ?
P1 C7 1.830(4) . ?
O1 C1 1.302(4) . ?
O2 C13 1.266(4) . ?
N1 C1 1.322(5) . ?
N2 C1 1.354(5) . ?
N2 C6 1.450(6) . ?
N2 C2 1.465(5) . ?
C2 C3 1.505(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.515(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.513(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.495(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.505(7) . ?
C7 C8 1.518(6) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.512(8) . ?
C10 C11 1.528(7) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N3 C13 1.331(5) . ?
N3 P2 1.598(3) . ?
N4 C13 1.371(5) . ?
N4 C18 1.449(5) . ?
N4 C14 1.452(5) . ?
C14 C15 1.483(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.514(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.497(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.469(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C21A 1.535(10) . ?
C19 C21 1.548(9) . ?
C19 C20 1.553(9) . ?
C19 C20A 1.557(9) . ?
C19 P2 1.826(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
P2 C22 1.824(7) . ?
P2 C22A 1.825(8) . ?
C22 C23 1.276(9) . ?
C22 C24 1.529(8) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22A C23A 1.279(9) . ?
C22A C24A 1.526(9) . ?
C22A H22A 0.9800 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?

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
P1 Se1 Cd1 95.91(3) . . ?
O2 Cd1 O1 87.28(9) . 3_665 ?
O2 Cd1 O1 156.87(9) . . ?
O1 Cd1 O1 71.21(9) 3_665 . ?
O2 Cd1 Se2A 96.08(13) . . ?
O1 Cd1 Se2A 135.6(4) 3_665 . ?
O1 Cd1 Se2A 93.6(2) . . ?
O2 Cd1 Se1 103.90(7) . . ?
O1 Cd1 Se1 111.64(6) 3_665 . ?
O1 Cd1 Se1 92.20(6) . . ?
Se2A Cd1 Se1 110.4(4) . . ?
O2 Cd1 Se2 95.67(9) . . ?
O1 Cd1 Se2 123.11(17) 3_665 . ?
O1 Cd1 Se2 89.37(8) . . ?
Se1 Cd1 Se2 122.37(16) . . ?
P2 Se2 Cd1 90.13(10) . . ?
P2 Se2A Cd1 95.6(2) . . ?
N1 P1 C10 102.6(2) . . ?
N1 P1 C7 108.1(2) . . ?
C10 P1 C7 109.9(2) . . ?
N1 P1 Se1 119.44(13) . . ?
C10 P1 Se1 106.91(17) . . ?
C7 P1 Se1 109.53(16) . . ?
C1 O1 Cd1 136.1(2) . 3_665 ?
C1 O1 Cd1 114.6(2) . . ?
Cd1 O1 Cd1 108.79(9) 3_665 . ?
C13 O2 Cd1 133.3(2) . . ?
C1 N1 P1 123.9(3) . . ?
C1 N2 C6 123.4(4) . . ?
C1 N2 C2 121.2(4) . . ?
C6 N2 C2 115.4(4) . . ?
O1 C1 N1 124.7(3) . . ?
O1 C1 N2 117.6(4) . . ?
N1 C1 N2 117.6(3) . . ?
N2 C2 C3 108.7(5) . . ?
N2 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 111.5(6) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 109.8(5) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 110.2(5) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 C5 113.3(5) . . ?
N2 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C9 C7 C8 111.9(4) . . ?
C9 C7 P1 111.5(4) . . ?
C8 C7 P1 116.2(4) . . ?
C9 C7 H7 105.4 . . ?
C8 C7 H7 105.4 . . ?
P1 C7 H7 105.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 112.1(5) . . ?
C12 C10 P1 110.4(4) . . ?
C11 C10 P1 112.9(4) . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
P1 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N3 P2 126.2(3) . . ?
C13 N4 C18 121.9(3) . . ?
C13 N4 C14 120.7(3) . . ?
C18 N4 C14 114.6(3) . . ?
O2 C13 N3 127.8(3) . . ?
O2 C13 N4 117.2(3) . . ?
N3 C13 N4 115.0(3) . . ?
N4 C14 C15 111.2(4) . . ?
N4 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 112.4(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 110.0(4) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 111.8(5) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N4 C18 C17 112.7(4) . . ?
N4 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N4 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C21 C19 C20 110.0(7) . . ?
C21A C19 C20A 110.5(7) . . ?
C21A C19 P2 111.3(10) . . ?
C21 C19 P2 108.0(9) . . ?
C20 C19 P2 114.3(10) . . ?
C20A C19 P2 108.7(13) . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
P2 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N3 P2 C22 109.6(3) . . ?
N3 P2 C22A 112.2(4) . . ?
N3 P2 C19 104.50(19) . . ?
C22 P2 C19 103.9(4) . . ?
C22A P2 C19 118.8(5) . . ?
N3 P2 Se2A 125.7(3) . . ?
C22A P2 Se2A 88.2(7) . . ?
C19 P2 Se2A 108.0(3) . . ?
N3 P2 Se2 115.9(2) . . ?
C22 P2 Se2 117.6(4) . . ?
C19 P2 Se2 103.43(19) . . ?
C23 C22 C24 116.2(7) . . ?
C23 C22 P2 124.6(6) . . ?
C24 C22 P2 113.9(5) . . ?
C23 C22 H22 97.7 . . ?
C24 C22 H22 97.7 . . ?
P2 C22 H22 97.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23A C22A C24A 117.1(8) . . ?
C23A C22A P2 127.5(8) . . ?
C24A C22A P2 113.8(6) . . ?
C23A C22A H22A 94.1 . . ?
C24A C22A H22A 94.1 . . ?
P2 C22A H22A 94.1 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.077

