#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:52:36 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703600.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_7703600
loop_
_publ_author_name
'Plajer, Alex J.'
'Lee, Sanha'
'Bond, Andrew D.'
'Goodman, Jonathan M.'
'Wright, Dominic S.'
_publ_section_title
;
 Charge-assisted phosph(v)azane anion receptors.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3403
_journal_page_last               3407
_journal_paper_doi               10.1039/d0dt00489h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C8 H22 Cl Cu N4 P2 Se2, 3(C4 H8 O)'
_chemical_formula_sum            'C20 H46 Cl Cu N4 O3 P2 Se2'
_chemical_formula_weight         709.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-01-12 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.507(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2274(3)
_cell_length_b                   9.4057(3)
_cell_length_c                   16.1265(5)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.61
_cell_measurement_theta_min      2.76
_cell_volume                     1541.31(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17462
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.709
_diffrn_reflns_theta_max         66.709
_diffrn_reflns_theta_min         2.758
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+5.8807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2509
_reflns_number_total             2890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00489h2.cif
_cod_data_source_block           DW_B1_0182
_cod_depositor_comments
'Adding full bibliography for 7703600--7703602.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7703600
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_174(CuCl2)
_cambridge_data_id               DW_B1_0182
_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_min   0.342
_shelx_estimated_absorpt_t_max   0.600
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 -0.12259(5) 0.46590(4) 0.28928(3) 0.03151(16) Uani 1 1 d . . . . .
Cu1 Cu -0.04037(10) 0.250000 0.24188(5) 0.0333(2) Uani 1 2 d S T P . .
Cl1 Cl 0.11354(19) 0.250000 0.15331(10) 0.0436(4) Uani 1 2 d S T P . .
P1 P 0.02422(10) 0.61708(9) 0.26701(6) 0.0222(2) Uani 1 1 d . . . . .
N1 N 0.0541(5) 0.750000 0.3361(3) 0.0239(10) Uani 1 2 d S T P . .
N2 N -0.0166(5) 0.750000 0.1987(3) 0.0228(10) Uani 1 2 d S T P . .
N3 N 0.1608(4) 0.5397(4) 0.2543(2) 0.0304(8) Uani 1 1 d D . . . .
H31 H 0.229(3) 0.597(4) 0.250(3) 0.042(14) Uiso 1 1 d D . . . .
H32 H 0.156(4) 0.454(2) 0.231(2) 0.022(10) Uiso 1 1 d D . . . .
C1 C 0.0713(6) 0.750000 0.4296(3) 0.0302(13) Uani 1 2 d S T P . .
C2 C 0.1497(5) 0.8826(5) 0.4586(3) 0.0390(11) Uani 1 1 d . . . . .
H2A H 0.161541 0.885645 0.519759 0.058 Uiso 1 1 calc R U . . .
H2B H 0.101880 0.967507 0.437018 0.058 Uiso 1 1 calc R U . . .
H2C H 0.235983 0.879613 0.437730 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0624(7) 0.750000 0.4629(4) 0.0386(15) Uani 1 2 d S T P . .
H3A H -0.055470 0.750000 0.524001 0.058 Uiso 1 2 d R U P . .
H3B H -0.110434 0.665170 0.441263 0.058 Uiso 1 1 d R U . . .
C4 C -0.0309(6) 0.750000 0.1049(3) 0.0278(12) Uani 1 2 d S T P . .
C5 C 0.1031(7) 0.750000 0.0724(4) 0.0458(17) Uani 1 2 d S T P . .
H5A H 0.091283 0.750000 0.011199 0.069 Uiso 1 2 d R U P . .
H5B H 0.152360 0.834783 0.092754 0.069 Uiso 1 1 d R U . . .
C6 C -0.1077(5) 0.6172(5) 0.0753(3) 0.0357(10) Uani 1 1 d . . . . .
H6A H -0.124014 0.617861 0.014200 0.054 Uiso 1 1 calc R U . . .
H6B H -0.191820 0.615775 0.098887 0.054 Uiso 1 1 calc R U . . .
H6C H -0.056534 0.532538 0.093638 0.054 Uiso 1 1 calc R U . . .
O1 O 0.3734(4) 0.750000 0.2461(3) 0.0488(12) Uani 1 2 d S T P . .
C1S C 0.4541(8) 0.750000 0.3249(6) 0.069(2) Uani 1 2 d S T P . .
H1S H 0.436397 0.664470 0.357666 0.082 Uiso 1 1 d R U . . .
C2S C 0.5918(8) 0.750000 0.3081(7) 0.090(4) Uani 1 2 d S T P . .
H2S H 0.638100 0.664700 0.332421 0.108 Uiso 1 1 d R U . . .
C3S C 0.5894(9) 0.750000 0.2165(7) 0.100(4) Uani 1 2 d S T P . .
H3S H 0.635551 0.664590 0.198869 0.120 Uiso 1 1 d R U . . .
C4S C 0.4539(9) 0.750000 0.1789(7) 0.081(3) Uani 1 2 d S T P . .
H4S H 0.435438 0.664460 0.143751 0.097 Uiso 1 1 d R U . . .
O1T O 0.520(2) 0.117(2) 0.4084(15) 0.113(2) Uiso 0.25 1 d D U P A -1
C1T C 0.403(3) 0.166(3) 0.4413(17) 0.113(2) Uiso 0.25 1 d D U P A -1
H1T H 0.425530 0.208876 0.497000 0.135 Uiso 0.25 1 calc R U P A -1
H2T H 0.342800 0.084416 0.447165 0.135 Uiso 0.25 1 calc R U P A -1
C2T C 0.339(2) 0.269(4) 0.3844(18) 0.113(2) Uiso 0.25 1 d D U P A -1
H3T H 0.315993 0.355249 0.415290 0.135 Uiso 0.25 1 calc R U P A -1
H4T H 0.256767 0.229462 0.354843 0.135 Uiso 0.25 1 calc R U P A -1
C3T C 0.430(3) 0.306(3) 0.3251(17) 0.113(2) Uiso 0.25 1 d D U P A -1
H5T H 0.388318 0.291824 0.267273 0.135 Uiso 0.25 1 calc R U P A -1
H6T H 0.457738 0.406238 0.331960 0.135 Uiso 0.25 1 calc R U P A -1
C4T C 0.544(3) 0.213(3) 0.3416(19) 0.113(2) Uiso 0.25 1 d D U P A -1
H7T H 0.556588 0.157587 0.290830 0.135 Uiso 0.25 1 calc R U P A -1
H8T H 0.623816 0.269522 0.357766 0.135 Uiso 0.25 1 calc R U P A -1
O1U O 0.415(2) 0.388(2) 0.3870(15) 0.113(2) Uiso 0.25 1 d D U P B -2
C1U C 0.399(3) 0.288(3) 0.4527(17) 0.113(2) Uiso 0.25 1 d D U P B -2
H1U H 0.315456 0.234483 0.439785 0.135 Uiso 0.25 1 calc R U P B -2
H2U H 0.395622 0.338665 0.506206 0.135 Uiso 0.25 1 calc R U P B -2
C2U C 0.510(3) 0.191(3) 0.4590(16) 0.113(2) Uiso 0.25 1 d D U P B -2
H3U H 0.480328 0.092054 0.467118 0.135 Uiso 0.25 1 calc R U P B -2
H4U H 0.574941 0.216979 0.506821 0.135 Uiso 0.25 1 calc R U P B -2
C3U C 0.568(3) 0.203(3) 0.3811(19) 0.113(2) Uiso 0.25 1 d D U P B -2
H5U H 0.550201 0.116213 0.346881 0.135 Uiso 0.25 1 calc R U P B -2
H6U H 0.664651 0.215537 0.392297 0.135 Uiso 0.25 1 calc R U P B -2
C4U C 0.508(3) 0.327(3) 0.3374(16) 0.113(2) Uiso 0.25 1 d D U P B -2
H7U H 0.577010 0.397435 0.328444 0.135 Uiso 0.25 1 calc R U P B -2
H8U H 0.463653 0.297980 0.282307 0.135 Uiso 0.25 1 calc R U P B -2
O1X O 0.5467(11) 0.1028(12) 0.1093(8) 0.113(2) Uiso 0.5 1 d D U P C -1
C1X C 0.6518(11) 0.1929(14) 0.0910(12) 0.113(2) Uiso 0.5 1 d D U P C -1
H1X H 0.691895 0.155009 0.042492 0.135 Uiso 0.5 1 calc R U P C -1
H2X H 0.720556 0.195960 0.139436 0.135 Uiso 0.5 1 calc R U P C -1
C2X C 0.6011(13) 0.3351(13) 0.0726(13) 0.113(2) Uiso 0.5 1 d D U P C -1
H3X H 0.637063 0.374244 0.022845 0.135 Uiso 0.5 1 calc R U P C -1
H4X H 0.625406 0.399514 0.120421 0.135 Uiso 0.5 1 calc R U P C -1
C3X C 0.4575(12) 0.3201(16) 0.0568(12) 0.113(2) Uiso 0.5 1 d D U P C -1
H5X H 0.413295 0.391304 0.089219 0.135 Uiso 0.5 1 calc R U P C -1
H6X H 0.427417 0.333400 -0.003219 0.135 Uiso 0.5 1 calc R U P C -1
C4X C 0.4279(11) 0.1766(17) 0.0831(12) 0.113(2) Uiso 0.5 1 d D U P C -1
H7X H 0.372736 0.181049 0.129732 0.135 Uiso 0.5 1 calc R U P C -1
H8X H 0.377980 0.125040 0.036238 0.135 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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
P1 Se1 Cu1 103.67(4) . . ?
Cl1 Cu1 Se1 120.55(2) . 4_565 ?
Cl1 Cu1 Se1 120.55(2) . . ?
Se1 Cu1 Se1 118.89(4) 4_565 . ?
N3 P1 N1 109.0(2) . . ?
N3 P1 N2 114.0(2) . . ?
N1 P1 N2 83.93(16) . . ?
N3 P1 Se1 111.02(13) . . ?
N1 P1 Se1 117.69(16) . . ?
N2 P1 Se1 118.57(16) . . ?
C1 N1 P1 131.24(13) . 4_575 ?
C1 N1 P1 131.25(13) . . ?
P1 N1 P1 96.2(2) 4_575 . ?
C4 N2 P1 130.22(15) . . ?
C4 N2 P1 130.22(15) . 4_575 ?
P1 N2 P1 95.6(2) . 4_575 ?
P1 N3 H31 116(3) . . ?
P1 N3 H32 117(3) . . ?
H31 N3 H32 121(4) . . ?
N1 C1 C3 110.3(5) . . ?
N1 C1 C2 107.8(3) . . ?
C3 C1 C2 110.7(3) . . ?
N1 C1 C2 107.8(3) . 4_575 ?
C3 C1 C2 110.7(3) . 4_575 ?
C2 C1 C2 109.5(5) . 4_575 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 112.8 . . ?
C1 C3 H3B 107.9 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3B 107.92(17) . 4_575 ?
H3A C3 H3B 109.5 . 4_575 ?
H3B C3 H3B 109.0 . 4_575 ?
N2 C4 C5 111.0(5) . . ?
N2 C4 C6 107.7(3) . . ?
C5 C4 C6 110.1(3) . . ?
N2 C4 C6 107.7(3) . 4_575 ?
C5 C4 C6 110.1(3) . 4_575 ?
C6 C4 C6 110.2(5) . 4_575 ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.7 . . ?
C4 C5 H5B 109.46(17) . 4_575 ?
H5A C5 H5B 109.7 . 4_575 ?
H5B C5 H5B 108.9 . 4_575 ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4S O1 C1S 110.3(6) . . ?
O1 C1S C2S 107.7(8) . . ?
O1 C1S H1S 110.5 . . ?
C2S C1S H1S 109.7 . . ?
O1 C1S H1S 110.5(2) . 4_575 ?
C2S C1S H1S 109.7(3) . 4_575 ?
H1S C1S H1S 108.7 . 4_575 ?
C1S C2S C3S 106.2(8) . . ?
C1S C2S H2S 110.7 . . ?
C3S C2S H2S 110.5 . . ?
C1S C2S H2S 110.7(3) . 4_575 ?
C3S C2S H2S 110.5(2) . 4_575 ?
H2S C2S H2S 108.3 . 4_575 ?
C4S C3S C2S 109.1(8) . . ?
C4S C3S H3S 110.2 . . ?
C2S C3S H3S 109.5 . . ?
C4S C3S H3S 110.2(3) . 4_575 ?
C2S C3S H3S 109.5(2) . 4_575 ?
H3S C3S H3S 108.5 . 4_575 ?
O1 C4S C3S 106.7(9) . . ?
O1 C4S H4S 110.1 . . ?
C3S C4S H4S 110.6 . . ?
O1 C4S H4S 110.1(2) . 4_575 ?
C3S C4S H4S 110.6(3) . 4_575 ?
H4S C4S H4S 108.7 . 4_575 ?
C4T O1T C1T 107.1(7) . . ?
O1T C1T C2T 108.4(7) . . ?
O1T C1T H1T 110.0 . . ?
C2T C1T H1T 110.0 . . ?
O1T C1T H2T 110.0 . . ?
C2T C1T H2T 110.0 . . ?
H1T C1T H2T 108.4 . . ?
C1T C2T C3T 107.3(7) . . ?
C1T C2T H3T 110.3 . . ?
C3T C2T H3T 110.3 . . ?
C1T C2T H4T 110.3 . . ?
C3T C2T H4T 110.3 . . ?
H3T C2T H4T 108.5 . . ?
C4T C3T C2T 107.4(6) . . ?
C4T C3T H5T 110.2 . . ?
C2T C3T H5T 110.2 . . ?
C4T C3T H6T 110.2 . . ?
C2T C3T H6T 110.2 . . ?
H5T C3T H6T 108.5 . . ?
O1T C4T C3T 108.4(7) . . ?
O1T C4T H7T 110.0 . . ?
C3T C4T H7T 110.0 . . ?
O1T C4T H8T 110.0 . . ?
C3T C4T H8T 110.0 . . ?
H7T C4T H8T 108.4 . . ?
C4U O1U C1U 106.9(8) . . ?
O1U C1U C2U 107.8(8) . . ?
O1U C1U H1U 110.1 . . ?
C2U C1U H1U 110.1 . . ?
O1U C1U H2U 110.1 . . ?
C2U C1U H2U 110.1 . . ?
H1U C1U H2U 108.5 . . ?
C1U C2U C3U 106.5(7) . . ?
C1U C2U H3U 110.4 . . ?
C3U C2U H3U 110.4 . . ?
C1U C2U H4U 110.4 . . ?
C3U C2U H4U 110.4 . . ?
H3U C2U H4U 108.6 . . ?
C2U C3U C4U 106.8(6) . . ?
C2U C3U H5U 110.4 . . ?
C4U C3U H5U 110.4 . . ?
C2U C3U H6U 110.4 . . ?
C4U C3U H6U 110.4 . . ?
H5U C3U H6U 108.6 . . ?
O1U C4U C3U 108.6(7) . . ?
O1U C4U H7U 110.0 . . ?
C3U C4U H7U 110.0 . . ?
O1U C4U H8U 110.0 . . ?
C3U C4U H8U 110.0 . . ?
H7U C4U H8U 108.3 . . ?
C4X O1X C1X 106.8(6) . . ?
O1X C1X C2X 109.3(7) . . ?
O1X C1X H1X 109.8 . . ?
C2X C1X H1X 109.8 . . ?
O1X C1X H2X 109.8 . . ?
C2X C1X H2X 109.8 . . ?
H1X C1X H2X 108.3 . . ?
C1X C2X C3X 105.8(6) . . ?
C1X C2X H3X 110.6 . . ?
C3X C2X H3X 110.6 . . ?
C1X C2X H4X 110.6 . . ?
C3X C2X H4X 110.6 . . ?
H3X C2X H4X 108.7 . . ?
C4X C3X C2X 106.0(6) . . ?
C4X C3X H5X 110.5 . . ?
C2X C3X H5X 110.5 . . ?
C4X C3X H6X 110.5 . . ?
C2X C3X H6X 110.5 . . ?
H5X C3X H6X 108.7 . . ?
O1X C4X C3X 109.8(7) . . ?
O1X C4X H7X 109.7 . . ?
C3X C4X H7X 109.7 . . ?
O1X C4X H8X 109.7 . . ?
C3X C4X H8X 109.7 . . ?
H7X C4X H8X 108.2 . . ?
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 2.1278(10) . ?
Se1 Cu1 2.3581(6) . ?
Cu1 Cl1 2.2423(19) . ?
P1 N3 1.609(4) . ?
P1 N1 1.679(3) . ?
P1 N2 1.687(3) . ?
N1 C1 1.499(7) . ?
N2 C4 1.504(7) . ?
N3 H31 0.894(10) . ?
N3 H32 0.894(10) . ?
C1 C3 1.525(9) . ?
C1 C2 1.527(5) . ?
C1 C2 1.527(5) 4_575 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9799 . ?
C3 H3B 0.9800 . ?
C3 H3B 0.9800 4_575 ?
C4 C5 1.522(9) . ?
C4 C6 1.523(5) . ?
C4 C6 1.523(5) 4_575 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5B 0.9800 4_575 ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1 C4S 1.434(10) . ?
O1 C1S 1.436(10) . ?
C1S C2S 1.464(11) . ?
C1S H1S 0.9901 . ?
C1S H1S 0.9901 4_575 ?
C2S C3S 1.474(15) . ?
C2S H2S 0.9899 . ?
C2S H2S 0.9899 4_575 ?
C3S C4S 1.448(13) . ?
C3S H3S 0.9900 . ?
C3S H3S 0.9900 4_575 ?
C4S H4S 0.9899 . ?
C4S H4S 0.9899 4_575 ?
O1T C4T 1.442(10) . ?
O1T C1T 1.442(10) . ?
C1T C2T 1.445(9) . ?
C1T H1T 0.9900 . ?
C1T H2T 0.9900 . ?
C2T C3T 1.453(9) . ?
C2T H3T 0.9900 . ?
C2T H4T 0.9900 . ?
C3T C4T 1.452(9) . ?
C3T H5T 0.9900 . ?
C3T H6T 0.9900 . ?
C4T H7T 0.9900 . ?
C4T H8T 0.9900 . ?
O1U C4U 1.432(10) . ?
O1U C1U 1.439(10) . ?
C1U C2U 1.453(9) . ?
C1U H1U 0.9900 . ?
C1U H2U 0.9900 . ?
C2U C3U 1.455(9) . ?
C2U H3U 0.9900 . ?
C2U H4U 0.9900 . ?
C3U C4U 1.458(9) . ?
C3U H5U 0.9900 . ?
C3U H6U 0.9900 . ?
C4U H7U 0.9900 . ?
C4U H8U 0.9900 . ?
O1X C4X 1.422(9) . ?
O1X C1X 1.425(9) . ?
C1X C2X 1.454(8) . ?
C1X H1X 0.9900 . ?
C1X H2X 0.9900 . ?
C2X C3X 1.469(9) . ?
C2X H3X 0.9900 . ?
C2X H4X 0.9900 . ?
C3X C4X 1.457(8) . ?
C3X H5X 0.9900 . ?
C3X H6X 0.9900 . ?
C4X H7X 0.9900 . ?
C4X H8X 0.9900 . ?
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 H31 O1 0.894(10) 2.064(13) 2.953(5) 173(5) . yes
N3 H32 Cl1 0.894(10) 2.301(13) 3.183(4) 170(4) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 N1 C1 -82.6(5) . . . . ?
N2 P1 N1 C1 164.1(6) . . . . ?
Se1 P1 N1 C1 44.9(6) . . . . ?
N3 P1 N1 P1 109.4(2) . . . 4_575 ?
N2 P1 N1 P1 -3.9(2) . . . 4_575 ?
Se1 P1 N1 P1 -123.04(15) . . . 4_575 ?
N3 P1 N2 C4 54.7(5) . . . . ?
N1 P1 N2 C4 162.8(5) . . . . ?
Se1 P1 N2 C4 -78.9(5) . . . . ?
N3 P1 N2 P1 -104.3(2) . . . 4_575 ?
N1 P1 N2 P1 3.9(2) . . . 4_575 ?
Se1 P1 N2 P1 122.16(15) . . . 4_575 ?
P1 N1 C1 C3 82.0(4) 4_575 . . . ?
P1 N1 C1 C3 -82.0(4) . . . . ?
P1 N1 C1 C2 -38.9(7) 4_575 . . . ?
P1 N1 C1 C2 157.1(4) . . . . ?
P1 N1 C1 C2 -157.1(4) 4_575 . . 4_575 ?
P1 N1 C1 C2 38.9(7) . . . 4_575 ?
P1 N2 C4 C5 -76.0(4) . . . . ?
P1 N2 C4 C5 76.0(4) 4_575 . . . ?
P1 N2 C4 C6 44.5(6) . . . . ?
P1 N2 C4 C6 -163.4(4) 4_575 . . . ?
P1 N2 C4 C6 163.4(4) . . . 4_575 ?
P1 N2 C4 C6 -44.5(6) 4_575 . . 4_575 ?
