#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:40:42 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716811
loop_
_publ_author_name
'Terschüren, Tatjana'
'Schnakenburg, Gregor'
'Streubel, Rainer'
_publ_section_title
;
 Tapping into the coordinative potential of a C-functional
 1,4-diphosphabarrelene using two sets of complementary ligand centres.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13335
_journal_page_last               13339
_journal_paper_doi               10.1039/d4dt01817f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H46 B2 N4 P2 Se2, C H2 Cl2'
_chemical_formula_sum            'C25 H48 B2 Cl2 N4 P2 Se2'
_chemical_formula_weight         717.05
_chemical_name_systematic        TT-893
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-17 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.475(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5526(7)
_cell_length_b                   15.9233(12)
_cell_length_c                   23.092(2)
_cell_measurement_reflns_used    6362
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.419
_cell_measurement_theta_min      3.906
_cell_volume                     3442.3(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.744
_diffrn_reflns_theta_min         3.394
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    5.147
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1729 before and 0.0868 after correction. The Ratio of minimum to maximum transmission is 0.6584. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²+6.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4443
_reflns_number_total             6234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01817f2.cif
_cod_data_source_block           B
_cod_depositor_comments
'Adding full bibliography for 7716810--7716811.cif.'
_cod_database_code               7716811
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.577
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C7S-C6S = C5S-C6S = C5S-C4 = C6-C5 = C7-C6
 1.5 with sigma of 0.01
 C21-C20 = C21S-C20
 1.5 with sigma of 0.01
 B2-H2B = B2-H2A = B2-H2C = B1-H1B = B1-H1C = B1-H1A
 1.17 with sigma of 0.01
 C20-C21 \\sim C20-C21S
 with sigma of 0.02
 C22-C21 \\sim C22S-C21S
 with sigma of 0.02
 C20-C22 \\sim C20-C22S
 with sigma of 0.04
3. Rigid bond restraints
 Se2, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C5S \\sim C6 \\sim C6S \\sim C7 \\sim C7S: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq, Uanis(Se2) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22S)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
5. Rigid body (RIGU) restrains
 C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H4BC)=Sof(H4BD)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=
 Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(H7SC)=1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(H20D)=Sof(H20C)=Sof(C21S)=Sof(H21C)=Sof(H21D)=Sof(C22S)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B), C5S(H5SA,H5SB), C6(H6A,H6B),
 C6S(H6SA,H6SB), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C20(H20D,H20C),
  C21(H21A,H21B), C21S(H21C,H21D), C23(H23A,H23B), C24(H24A,H24B), C27(H27A,
 H27B)
7.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7S(H7SA,H7SB,H7SC), C11(H11A,H11B,H11C), C18(H18A,H18B,
 H18C), C22(H22A,H22B,H22C), C22S(H22D,H22E,H22F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 1.02697(5) 0.92043(3) 0.72905(3) 0.03488(17) Uani 1 1 d . . . . .
Se2 Se 0.13289(5) 0.63314(4) 0.74167(3) 0.0441(2) Uani 1 1 d . U . . .
P1 P 0.69628(11) 0.61614(7) 0.68901(6) 0.0259(3) Uani 1 1 d . . . . .
P2 P 0.74070(11) 0.65386(8) 0.82629(6) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.8624(3) 0.7721(2) 0.69496(17) 0.0250(8) Uani 1 1 d . . . . .
N2 N 0.8907(3) 0.7977(2) 0.78959(17) 0.0255(9) Uani 1 1 d . . . . .
N3 N 0.3979(3) 0.6214(2) 0.70178(18) 0.0262(8) Uani 1 1 d . U . . .
N4 N 0.4301(4) 0.6450(2) 0.79709(18) 0.0269(9) Uani 1 1 d . . . . .
C1 C 0.7920(4) 0.7089(3) 0.7196(2) 0.0257(10) Uani 1 1 d . . . . .
C2 C 0.9228(4) 0.8261(3) 0.7383(2) 0.0267(10) Uani 1 1 d . . . . .
C3 C 0.8107(4) 0.7251(3) 0.7785(2) 0.0261(10) Uani 1 1 d . . . . .
C4 C 0.8761(6) 0.7786(4) 0.6331(2) 0.0422(9) Uani 1 1 d D U . . .
H4AA H 0.872882 0.722625 0.614222 0.051 Uiso 0.499(6) 1 calc R . P A 1
H4AB H 0.965708 0.807411 0.629350 0.051 Uiso 0.499(6) 1 calc R . P A 1
H4BC H 0.847836 0.723541 0.614497 0.051 Uiso 0.501(6) 1 calc R . P A 2
H4BD H 0.979036 0.785826 0.633054 0.051 Uiso 0.501(6) 1 calc R . P A 2
C5 C 0.7335(14) 0.8357(8) 0.6045(4) 0.0429(9) Uani 0.499(6) 1 d D U P A 1
H5A H 0.645866 0.804319 0.607654 0.051 Uiso 0.499(6) 1 calc R . P A 1
H5B H 0.734569 0.888509 0.627205 0.051 Uiso 0.499(6) 1 calc R . P A 1
C5S C 0.7985(10) 0.8439(6) 0.5934(5) 0.0429(9) Uani 0.501(6) 1 d D U P A 2
H5SA H 0.834212 0.844771 0.555987 0.052 Uiso 0.501(6) 1 calc R . P A 2
H5SB H 0.816933 0.899666 0.612288 0.052 Uiso 0.501(6) 1 calc R . P A 2
C6 C 0.7310(11) 0.8561(7) 0.5407(4) 0.0435(9) Uani 0.499(6) 1 d D U P A 1
H6A H 0.718208 0.803775 0.517067 0.052 Uiso 0.499(6) 1 calc R . P A 1
H6B H 0.823162 0.881668 0.536893 0.052 Uiso 0.499(6) 1 calc R . P A 1
C6S C 0.6403(10) 0.8271(6) 0.5802(5) 0.0433(9) Uani 0.501(6) 1 d D U P A 2
H6SA H 0.607794 0.817119 0.617733 0.052 Uiso 0.501(6) 1 calc R . P A 2
H6SB H 0.621018 0.775524 0.555943 0.052 Uiso 0.501(6) 1 calc R . P A 2
C7 C 0.6108(11) 0.9160(7) 0.5177(5) 0.0456(12) Uani 0.499(6) 1 d D U P A 1
H7A H 0.624461 0.940043 0.480099 0.068 Uiso 0.499(6) 1 calc GR . P A 1
H7B H 0.610034 0.961244 0.546403 0.068 Uiso 0.499(6) 1 calc GR . P A 1
H7C H 0.519584 0.885861 0.511459 0.068 Uiso 0.499(6) 1 calc GR . P A 1
C7S C 0.5568(12) 0.8989(7) 0.5479(5) 0.0451(11) Uani 0.501(6) 1 d D U P A 2
H7SA H 0.576507 0.902716 0.507879 0.068 Uiso 0.501(6) 1 calc GR . P A 2
H7SB H 0.585133 0.951352 0.569136 0.068 Uiso 0.501(6) 1 calc GR . P A 2
H7SC H 0.454535 0.889254 0.545502 0.068 Uiso 0.501(6) 1 calc GR . P A 2
C8 C 0.9405(5) 0.8377(3) 0.8476(2) 0.0290(11) Uani 1 1 d . . . . .
H8A H 0.875439 0.822034 0.874261 0.035 Uiso 1 1 calc R . . . .
H8B H 0.936654 0.899428 0.842708 0.035 Uiso 1 1 calc R . . . .
C9 C 1.0916(4) 0.8120(3) 0.8758(2) 0.0320(11) Uani 1 1 d . . . . .
H9A H 1.095294 0.750473 0.882046 0.038 Uiso 1 1 calc R . . . .
H9B H 1.156760 0.826176 0.848810 0.038 Uiso 1 1 calc R . . . .
C10 C 1.1414(6) 0.8559(4) 0.9343(3) 0.0439(13) Uani 1 1 d . U . . .
H10A H 1.123608 0.916935 0.928653 0.053 Uiso 1 1 calc R . . . .
H10B H 1.083466 0.835679 0.962574 0.053 Uiso 1 1 calc R . . . .
C11 C 1.2973(7) 0.8426(4) 0.9609(3) 0.0561(15) Uani 1 1 d . U . . .
H11A H 1.316037 0.782390 0.966969 0.084 Uiso 1 1 calc GR . . . .
H11B H 1.321257 0.871833 0.998933 0.084 Uiso 1 1 calc GR . . . .
H11C H 1.355907 0.864861 0.934091 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.5437(4) 0.6288(3) 0.7232(2) 0.0267(11) Uani 1 1 d . . . . .
C13 C 0.3284(4) 0.6323(3) 0.7469(2) 0.0251(8) Uani 1 1 d . U . . .
C14 C 0.5619(4) 0.6436(3) 0.7821(2) 0.0268(10) Uani 1 1 d . . . . .
C15 C 0.3260(5) 0.6046(3) 0.6406(2) 0.0372(12) Uani 1 1 d . . . . .
H15A H 0.239877 0.570100 0.640798 0.045 Uiso 1 1 calc R . . . .
H15B H 0.390823 0.571726 0.620730 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2827(6) 0.6841(4) 0.6059(3) 0.0442(14) Uani 1 1 d . . . . .
H16A H 0.369608 0.712935 0.598791 0.053 Uiso 1 1 calc R . . . .
H16B H 0.234528 0.722104 0.629645 0.053 Uiso 1 1 calc R . . . .
C17 C 0.1829(7) 0.6675(5) 0.5466(3) 0.0588(17) Uani 1 1 d . . . . .
H17A H 0.094411 0.640979 0.553998 0.071 Uiso 1 1 calc R . . . .
H17B H 0.156129 0.721953 0.526745 0.071 Uiso 1 1 calc R . . . .
C18 C 0.2457(9) 0.6122(5) 0.5056(3) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.178650 0.607764 0.467608 0.107 Uiso 1 1 calc GR . . . .
H18B H 0.263767 0.556163 0.523048 0.107 Uiso 1 1 calc GR . . . .
H18C H 0.335779 0.636514 0.499300 0.107 Uiso 1 1 calc GR . . . .
C19 C 0.4007(5) 0.6554(3) 0.8564(2) 0.0361(12) Uani 1 1 d . . . . .
H19A H 0.304585 0.680477 0.853133 0.043 Uiso 1 1 calc R . . . .
H19B H 0.470978 0.695223 0.878663 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4068(7) 0.5756(4) 0.8902(3) 0.0595(17) Uani 1 1 d D U . . .
H20A H 0.489823 0.543883 0.881923 0.071 Uiso 0.617(12) 1 calc R . P B 1
H20B H 0.430109 0.590956 0.932516 0.071 Uiso 0.617(12) 1 calc R . P B 1
H20D H 0.370543 0.530055 0.861907 0.071 Uiso 0.383(12) 1 calc R . P B 2
H20C H 0.508315 0.563081 0.906800 0.071 Uiso 0.383(12) 1 calc R . P B 2
C21 C 0.2886(8) 0.5164(5) 0.8834(4) 0.045(3) Uani 0.617(12) 1 d D . P B 1
H21A H 0.266256 0.496928 0.841851 0.054 Uiso 0.617(12) 1 calc R . P B 1
H21B H 0.203318 0.546134 0.891295 0.054 Uiso 0.617(12) 1 calc R . P B 1
C21S C 0.3290(16) 0.5720(9) 0.9379(6) 0.048(5) Uani 0.383(12) 1 d D . P B 2
H21C H 0.232207 0.595559 0.924021 0.057 Uiso 0.383(12) 1 calc R . P B 2
H21D H 0.378478 0.607366 0.970960 0.057 Uiso 0.383(12) 1 calc R . P B 2
C22 C 0.3160(11) 0.4404(6) 0.9234(5) 0.048(3) Uani 0.617(12) 1 d D . P B 1
H22A H 0.237523 0.400181 0.912404 0.072 Uiso 0.617(12) 1 calc GR . P B 1
H22B H 0.322280 0.457914 0.964516 0.072 Uiso 0.617(12) 1 calc GR . P B 1
H22C H 0.405986 0.413816 0.919188 0.072 Uiso 0.617(12) 1 calc GR . P B 1
C22S C 0.316(2) 0.4842(11) 0.9600(9) 0.068(5) Uani 0.383(12) 1 d D U P B 2
H22D H 0.247269 0.452621 0.930813 0.102 Uiso 0.383(12) 1 calc GR . P B 2
H22E H 0.282334 0.486233 0.997445 0.102 Uiso 0.383(12) 1 calc GR . P B 2
H22F H 0.409185 0.456480 0.966204 0.102 Uiso 0.383(12) 1 calc GR . P B 2
C23 C 0.7940(4) 0.5368(3) 0.7389(2) 0.0266(10) Uani 1 1 d . . . . .
H23A H 0.741499 0.482992 0.731663 0.032 Uiso 1 1 calc R . . . .
H23B H 0.888492 0.528453 0.728345 0.032 Uiso 1 1 calc R . . . .
C24 C 0.8179(4) 0.5561(3) 0.8054(2) 0.0291(11) Uani 1 1 d . . . . .
H24A H 0.922096 0.557542 0.821277 0.035 Uiso 1 1 calc R . . . .
H24B H 0.778081 0.509067 0.825088 0.035 Uiso 1 1 calc R . . . .
B1 B 0.6756(6) 0.5864(5) 0.6078(3) 0.0414(15) Uani 1 1 d D . . . .
H1A H 0.616(6) 0.522(2) 0.604(3) 0.062 Uiso 1 1 d DR . . . .
H1B H 0.793(3) 0.575(4) 0.602(3) 0.062 Uiso 1 1 d DR . . . .
H1C H 0.622(7) 0.638(3) 0.575(2) 0.062 Uiso 1 1 d DR . . . .
B2 B 0.7751(6) 0.6720(5) 0.9096(3) 0.0423(15) Uani 1 1 d D . . . .
H2A H 0.708(6) 0.729(3) 0.921(3) 0.063 Uiso 1 1 d DR . . . .
H2B H 0.8997(13) 0.675(4) 0.919(3) 0.063 Uiso 1 1 d DR . . . .
H2C H 0.729(7) 0.611(2) 0.927(3) 0.063 Uiso 1 1 d DR . . . .
Cl1 Cl 0.48393(17) 0.85905(10) 0.70489(7) 0.0566(4) Uani 1 1 d . . . . .
Cl2 Cl 0.53551(15) 0.86456(10) 0.83256(7) 0.0515(4) Uani 1 1 d . . . . .
C27 C 0.4076(5) 0.8790(4) 0.7668(3) 0.0482(15) Uani 1 1 d . . . . .
H27A H 0.326035 0.840469 0.766536 0.058 Uiso 1 1 calc R . . . .
H27B H 0.371105 0.937307 0.765092 0.058 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 P1 C23 99.3(2) . . ?
C1 P1 B1 122.2(3) . . ?
C12 P1 C1 97.3(2) . . ?
C12 P1 C23 99.0(2) . . ?
C12 P1 B1 121.6(2) . . ?
C23 P1 B1 112.8(3) . . ?
C3 P2 C14 97.8(2) . . ?
C3 P2 C24 99.0(2) . . ?
C3 P2 B2 120.8(3) . . ?
C14 P2 C24 99.2(2) . . ?
C14 P2 B2 122.3(2) . . ?
C24 P2 B2 113.4(3) . . ?
C1 N1 C4 126.5(4) . . ?
C2 N1 C1 109.0(4) . . ?
C2 N1 C4 124.5(4) . . ?
C2 N2 C3 109.3(4) . . ?
C2 N2 C8 124.1(4) . . ?
C3 N2 C8 126.6(4) . . ?
C12 N3 C15 127.1(4) . . ?
C13 N3 C12 109.0(4) . . ?
C13 N3 C15 123.9(4) . . ?
C13 N4 C14 108.4(4) . . ?
C13 N4 C19 125.0(4) . . ?
C14 N4 C19 126.6(4) . . ?
N1 C1 P1 132.7(4) . . ?
C3 C1 P1 120.1(3) . . ?
C3 C1 N1 107.1(4) . . ?
N1 C2 Se1 126.4(4) . . ?
N1 C2 N2 107.1(4) . . ?
N2 C2 Se1 126.5(4) . . ?
N2 C3 P2 132.3(4) . . ?
C1 C3 P2 120.1(3) . . ?
C1 C3 N2 107.5(4) . . ?
N1 C4 C5 101.6(5) . . ?
N1 C4 C5S 121.5(7) . . ?
C6 C5 C4 111.1(8) . . ?
C4 C5S C6S 111.0(8) . . ?
C5 C6 C7 110.2(9) . . ?
C5S C6S C7S 112.1(8) . . ?
N2 C8 C9 112.4(4) . . ?
C10 C9 C8 111.2(4) . . ?
C11 C10 C9 114.1(5) . . ?
N3 C12 P1 132.6(4) . . ?
C14 C12 P1 120.3(3) . . ?
C14 C12 N3 106.9(4) . . ?
N3 C13 Se2 126.5(3) . . ?
N3 C13 N4 107.2(3) . . ?
N4 C13 Se2 126.3(3) . . ?
N4 C14 P2 131.7(4) . . ?
C12 C14 P2 119.9(3) . . ?
C12 C14 N4 108.3(4) . . ?
N3 C15 C16 112.6(4) . . ?
C15 C16 C17 112.7(5) . . ?
C18 C17 C16 114.2(5) . . ?
N4 C19 C20 113.6(5) . . ?
C21 C20 C19 123.3(6) . . ?
C21S C20 C19 117.4(7) . . ?
C20 C21 C22 114.6(7) . . ?
C20 C21S C22S 112.7(12) . . ?
C24 C23 P1 116.5(3) . . ?
C23 C24 P2 116.5(3) . . ?
Cl1 C27 Cl2 110.3(3) . . ?
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 C2 1.837(4) . ?
Se2 C13 1.847(4) . ?
P1 C1 1.806(5) . ?
P1 C12 1.802(4) . ?
P1 C23 1.835(5) . ?
P1 B1 1.906(7) . ?
P2 C3 1.801(5) . ?
P2 C14 1.814(5) . ?
P2 C24 1.827(5) . ?
P2 B2 1.909(7) . ?
N1 C1 1.394(6) . ?
N1 C2 1.358(6) . ?
N1 C4 1.463(7) . ?
N2 C2 1.359(6) . ?
N2 C3 1.381(6) . ?
N2 C8 1.474(6) . ?
N3 C12 1.387(5) . ?
N3 C13 1.354(6) . ?
N3 C15 1.467(7) . ?
N4 C13 1.371(6) . ?
N4 C14 1.371(6) . ?
N4 C19 1.460(7) . ?
C1 C3 1.361(7) . ?
C4 C5 1.662(13) . ?
C4 C5S 1.484(8) . ?
C5 C6 1.503(9) . ?
C5S C6S 1.505(9) . ?
C6 C7 1.508(9) . ?
C6S C7S 1.504(9) . ?
C8 C9 1.517(6) . ?
C9 C10 1.512(8) . ?
C10 C11 1.509(8) . ?
C12 C14 1.357(7) . ?
C15 C16 1.512(8) . ?
C16 C17 1.528(8) . ?
C17 C18 1.503(11) . ?
C19 C20 1.487(8) . ?
C20 C21 1.455(7) . ?
C20 C21S 1.448(8) . ?
C21 C22 1.513(12) . ?
C21S C22S 1.502(17) . ?
C23 C24 1.538(7) . ?
Cl1 C27 1.759(6) . ?
Cl2 C27 1.764(6) . ?
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
P1 C1 C3 P2 0.3(5) . . . . ?
P1 C1 C3 N2 178.1(3) . . . . ?
P1 C12 C14 P2 1.9(6) . . . . ?
P1 C12 C14 N4 -176.0(3) . . . . ?
P1 C23 C24 P2 2.0(4) . . . . ?
N1 C1 C3 P2 -177.4(3) . . . . ?
N1 C1 C3 N2 0.4(4) . . . . ?
N1 C4 C5 C6 175.9(8) . . . . ?
N1 C4 C5S C6S -69.1(11) . . . . ?
N2 C8 C9 C10 178.3(4) . . . . ?
N3 C12 C14 P2 178.2(3) . . . . ?
N3 C12 C14 N4 0.3(5) . . . . ?
N3 C15 C16 C17 -168.7(4) . . . . ?
N4 C19 C20 C21 -82.2(8) . . . . ?
N4 C19 C20 C21S -156.9(9) . . . . ?
C1 P1 C12 N3 135.1(5) . . . . ?
C1 P1 C12 C14 -49.8(4) . . . . ?
C1 P1 C23 C24 48.1(3) . . . . ?
C1 N1 C2 Se1 -179.7(3) . . . . ?
C1 N1 C2 N2 -0.2(4) . . . . ?
C1 N1 C4 C5 91.0(6) . . . . ?
C1 N1 C4 C5S 109.2(7) . . . . ?
C2 N1 C1 P1 -177.4(3) . . . . ?
C2 N1 C1 C3 -0.1(5) . . . . ?
C2 N1 C4 C5 -91.9(6) . . . . ?
C2 N1 C4 C5S -73.7(7) . . . . ?
C2 N2 C3 P2 176.9(3) . . . . ?
C2 N2 C3 C1 -0.5(4) . . . . ?
C2 N2 C8 C9 -81.7(5) . . . . ?
C3 P2 C14 N4 -135.4(5) . . . . ?
C3 P2 C14 C12 47.3(4) . . . . ?
C3 P2 C24 C23 -51.0(4) . . . . ?
C3 N2 C2 Se1 180.0(3) . . . . ?
C3 N2 C2 N1 0.4(4) . . . . ?
C3 N2 C8 C9 95.5(5) . . . . ?
C4 N1 C1 P1 0.1(7) . . . . ?
C4 N1 C1 C3 177.3(4) . . . . ?
C4 N1 C2 Se1 2.8(6) . . . . ?
C4 N1 C2 N2 -177.7(4) . . . . ?
C4 C5 C6 C7 -173.4(9) . . . . ?
C4 C5S C6S C7S 171.2(9) . . . . ?
C8 N2 C2 Se1 -2.4(6) . . . . ?
C8 N2 C2 N1 178.1(4) . . . . ?
C8 N2 C3 P2 -0.7(6) . . . . ?
C8 N2 C3 C1 -178.1(4) . . . . ?
C8 C9 C10 C11 -172.1(5) . . . . ?
C12 P1 C1 N1 -134.4(4) . . . . ?
C12 P1 C1 C3 48.7(4) . . . . ?
C12 P1 C23 C24 -50.9(3) . . . . ?
C12 N3 C13 Se2 177.2(3) . . . . ?
C12 N3 C13 N4 -1.1(5) . . . . ?
C12 N3 C15 C16 -92.8(5) . . . . ?
C13 N3 C12 P1 176.2(4) . . . . ?
C13 N3 C12 C14 0.6(5) . . . . ?
C13 N3 C15 C16 87.2(5) . . . . ?
C13 N4 C14 P2 -178.5(4) . . . . ?
C13 N4 C14 C12 -1.0(5) . . . . ?
C13 N4 C19 C20 92.7(6) . . . . ?
C14 P2 C3 N2 134.4(4) . . . . ?
C14 P2 C3 C1 -48.4(4) . . . . ?
C14 P2 C24 C23 48.4(4) . . . . ?
C14 N4 C13 Se2 -177.0(3) . . . . ?
C14 N4 C13 N3 1.3(5) . . . . ?
C14 N4 C19 C20 -85.2(6) . . . . ?
C15 N3 C12 P1 -3.8(7) . . . . ?
C15 N3 C12 C14 -179.5(4) . . . . ?
C15 N3 C13 Se2 -2.8(6) . . . . ?
C15 N3 C13 N4 178.9(4) . . . . ?
C15 C16 C17 C18 -60.3(8) . . . . ?
C19 N4 C13 Se2 4.7(7) . . . . ?
C19 N4 C13 N3 -176.9(4) . . . . ?
C19 N4 C14 P2 -0.3(7) . . . . ?
C19 N4 C14 C12 177.2(4) . . . . ?
C19 C20 C21 C22 -178.3(7) . . . . ?
C19 C20 C21S C22S 167.5(12) . . . . ?
C23 P1 C1 N1 125.2(4) . . . . ?
C23 P1 C1 C3 -51.8(4) . . . . ?
C23 P1 C12 N3 -124.2(5) . . . . ?
C23 P1 C12 C14 51.0(4) . . . . ?
C24 P2 C3 N2 -125.0(4) . . . . ?
C24 P2 C3 C1 52.2(4) . . . . ?
C24 P2 C14 N4 124.1(5) . . . . ?
C24 P2 C14 C12 -53.2(4) . . . . ?
B1 P1 C1 N1 0.6(5) . . . . ?
B1 P1 C1 C3 -176.4(4) . . . . ?
B1 P1 C12 N3 -0.2(6) . . . . ?
B1 P1 C12 C14 174.9(4) . . . . ?
B1 P1 C23 C24 179.1(3) . . . . ?
B2 P2 C3 N2 -0.8(5) . . . . ?
B2 P2 C3 C1 176.4(4) . . . . ?
B2 P2 C14 N4 -1.1(6) . . . . ?
B2 P2 C14 C12 -178.5(4) . . . . ?
B2 P2 C24 C23 179.7(3) . . . . ?
