#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:47:16 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063238.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_7063238
loop_
_publ_author_name
'Mandal, Suman'
'Harijan, Dinesh'
'Kumari, Kusum'
'Singh, Saurabh Kumar'
'Rengan, Aravind Kumar'
'Prabusankar, Ganesan'
_publ_section_title
;
 Discrete copper(i) chalcogenones with metal--metal interaction
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12501
_journal_page_last               12509
_journal_paper_doi               10.1039/D4NJ01758G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'0.995(C44.203 H52.24 Cu1.989 N12.055 Se4.009), 2(F6 P), 2(C H Cl3)'
_chemical_formula_sum            'C46 H54 Cl6 Cu2 F12 N12 P2 Se4'
_chemical_formula_weight         1720.57
_chemical_name_systematic        'Cu PF6'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.830(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.441(6)
_cell_length_b                   10.490(6)
_cell_length_c                   27.824(15)
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.323
_cell_measurement_theta_min      2.447
_cell_volume                     3268(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX CCD III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9040.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method CHCl3
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0819P)²+3.4555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4527
_reflns_number_total             7229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01758g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7063237--7063239.cif.'
_cod_database_code               7063238
_shelx_shelxl_version_number     2018/3
_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   0.759
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cu1(0.99)
2.a Ternary CH refined with riding coordinates:
 C9(H9), C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_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 0.59952(5) 0.74615(5) 0.44677(2) 0.0476(3) Uani 0.995(3) 1 d . . . . .
Cu1 Cu 0.50882(6) 0.54207(7) 0.45842(3) 0.0460(2) Uani 0.99 1 d . . P . .
N1 N 0.4976(4) 0.4819(5) 0.38631(17) 0.0441(11) Uani 1 1 d . . . . .
C1 C 0.3970(6) 0.4297(6) 0.3615(2) 0.0536(16) Uani 1 1 d . . . . .
H1 H 0.338152 0.408600 0.378735 0.064 Uiso 1 1 calc R U . . .
Se2 Se 0.68529(5) 0.45070(5) 0.52002(2) 0.04105(19) Uani 1 1 d . . . . .
N2 N 0.6913(4) 0.5607(5) 0.38709(19) 0.0475(12) Uani 1 1 d . . . . .
C2 C 0.3756(7) 0.4055(8) 0.3126(3) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.305145 0.366018 0.297104 0.086 Uiso 1 1 calc R U . . .
N3 N 0.8296(4) 0.6688(5) 0.4336(2) 0.0544(14) Uani 1 1 d . . . . .
C3 C 0.4593(8) 0.4401(8) 0.2867(3) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.446166 0.426492 0.252970 0.101 Uiso 1 1 calc R U . . .
N4 N 0.8592(6) 0.3341(6) 0.6258(2) 0.0714(17) Uani 1 1 d . . . . .
C4 C 0.5640(7) 0.4960(8) 0.3113(3) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.622453 0.521402 0.294448 0.086 Uiso 1 1 calc R U . . .
N5 N 0.7332(4) 0.2084(5) 0.5699(2) 0.0519(13) Uani 1 1 d . . . . .
C5 C 0.5797(6) 0.5128(6) 0.3607(2) 0.0485(15) Uani 1 1 d . . . . .
N6 N 0.6716(5) 0.1845(5) 0.4918(2) 0.0556(14) Uani 1 1 d . . . . .
C6 C 0.7116(5) 0.6541(5) 0.4210(2) 0.0439(13) Uani 1 1 d . . . . .
C7 C 0.8017(6) 0.5170(7) 0.3794(3) 0.0624(19) Uani 1 1 d . . . . .
H7 H 0.813771 0.452439 0.358049 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8842(6) 0.5833(7) 0.4077(3) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.966083 0.574525 0.410111 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8938(7) 0.7621(8) 0.4700(4) 0.084(3) Uani 1 1 d . . . . .
H9 H 0.834685 0.803774 0.485757 0.101 Uiso 1 1 calc R U . . .
C10 C 0.9804(10) 0.6881(14) 0.5097(4) 0.145(5) Uani 1 1 d . . . . .
H10A H 1.053517 0.672806 0.498792 0.217 Uiso 1 1 calc R U . . .
H10B H 0.945125 0.608211 0.515700 0.217 Uiso 1 1 calc R U . . .
H10C H 0.996898 0.737163 0.539478 0.217 Uiso 1 1 calc R U . . .
C11 C 0.9495(11) 0.8624(10) 0.4436(5) 0.136(5) Uani 1 1 d . . . . .
H11A H 0.888998 0.901848 0.419077 0.205 Uiso 1 1 calc R U . . .
H11B H 1.008382 0.823851 0.428065 0.205 Uiso 1 1 calc R U . . .
H11C H 0.986919 0.925675 0.466582 0.205 Uiso 1 1 calc R U . . .
C12 C 0.8912(9) 0.3794(10) 0.6712(4) 0.101(3) Uani 1 1 d . . . . .
H12 H 0.958323 0.431444 0.678533 0.121 Uiso 1 1 calc R U . . .
C13 C 0.8311(11) 0.3537(11) 0.7075(3) 0.109(3) Uani 1 1 d . . . . .
H13 H 0.856315 0.387502 0.738806 0.130 Uiso 1 1 calc R U . . .
C14 C 0.7341(10) 0.2782(11) 0.6969(4) 0.102(3) Uani 1 1 d . . . . .
H14 H 0.691701 0.259320 0.721214 0.123 Uiso 1 1 calc R U . . .
C15 C 0.6982(7) 0.2298(9) 0.6517(3) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.631422 0.177444 0.643750 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7658(6) 0.2617(6) 0.6171(3) 0.0579(17) Uani 1 1 d . . . . .
C17 C 0.6961(5) 0.2730(5) 0.5268(2) 0.0446(14) Uani 1 1 d . . . . .
C18 C 0.7308(7) 0.0792(7) 0.5600(3) 0.069(2) Uani 1 1 d . . . . .
H18 H 0.751582 0.013999 0.582832 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6937(7) 0.0660(7) 0.5126(4) 0.077(2) Uani 1 1 d . . . . .
H19 H 0.683996 -0.011024 0.495718 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6239(7) 0.2069(7) 0.4386(3) 0.0641(19) Uani 1 1 d . . . . .
H20 H 0.611974 0.298981 0.434189 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7139(8) 0.1679(11) 0.4088(4) 0.115(4) Uani 1 1 d . . . . .
H21A H 0.787419 0.212734 0.420433 0.173 Uiso 1 1 calc R U . . .
H21B H 0.683903 0.188233 0.374918 0.173 Uiso 1 1 calc R U . . .
H21C H 0.727857 0.077756 0.412191 0.173 Uiso 1 1 calc R U . . .
C22 C 0.5054(7) 0.1460(8) 0.4230(3) 0.090(3) Uani 1 1 d . . . . .
H22A H 0.510423 0.058059 0.432829 0.135 Uiso 1 1 calc R U . . .
H22B H 0.480649 0.151351 0.387966 0.135 Uiso 1 1 calc R U . . .
H22C H 0.448301 0.189007 0.438186 0.135 Uiso 1 1 calc R U . . .
P1 P 1.0642(2) 0.1953(2) 0.34116(9) 0.0803(6) Uani 1 1 d . . . . .
F1 F 0.9695(10) 0.2855(11) 0.3471(4) 0.243(6) Uani 1 1 d . . . . .
F2 F 0.9750(9) 0.1408(10) 0.2970(3) 0.212(4) Uani 1 1 d . . . . .
F3 F 1.0310(10) 0.1216(10) 0.3833(4) 0.233(5) Uani 1 1 d . . . . .
F4 F 1.1443(15) 0.0927(14) 0.3312(4) 0.349(10) Uani 1 1 d . . . . .
F5 F 1.1654(10) 0.2405(13) 0.3783(4) 0.277(7) Uani 1 1 d . . . . .
F6 F 1.0937(9) 0.2824(10) 0.3008(3) 0.212(4) Uani 1 1 d . . . . .
Cl1 Cl 0.6866(5) 0.3246(5) 0.2064(3) 0.235(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8994(4) 0.3594(4) 0.17478(14) 0.1849(19) Uani 1 1 d . . . . .
Cl3 Cl 0.8261(3) 0.5392(4) 0.23955(13) 0.1504(13) Uani 1 1 d . . . . .
C23 C 0.8309(11) 0.3784(12) 0.2229(5) 0.136(4) Uani 1 1 d . . . . .
H23 H 0.873450 0.329149 0.251028 0.163 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 '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
C6 Se1 Cu1 86.63(17) . . ?
Se1 Cu1 Cu1 123.17(5) . 3_666 ?
Se1 Cu1 Se2 96.88(4) . . ?
Cu1 Cu1 Se2 56.89(4) 3_666 . ?
N1 Cu1 Se1 94.71(13) . . ?
N1 Cu1 Cu1 141.00(14) . 3_666 ?
N1 Cu1 Se2 111.73(14) . 3_666 ?
N1 Cu1 Se2 114.68(14) . . ?
Se2 Cu1 Se1 116.40(4) 3_666 . ?
Se2 Cu1 Cu1 62.16(3) 3_666 3_666 ?
Se2 Cu1 Se2 119.05(4) 3_666 . ?
C1 N1 Cu1 120.0(4) . . ?
C5 N1 Cu1 122.1(4) . . ?
C5 N1 C1 116.9(5) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(6) . . ?
C2 C1 H1 118.1 . . ?
Cu1 Se2 Cu1 60.95(4) 3_666 . ?
C17 Se2 Cu1 117.89(19) . . ?
C17 Se2 Cu1 92.93(16) . 3_666 ?
C6 N2 C5 128.6(5) . . ?
C6 N2 C7 108.3(5) . . ?
C7 N2 C5 123.1(5) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(7) . . ?
C3 C2 H2 120.7 . . ?
C6 N3 C8 109.3(5) . . ?
C6 N3 C9 125.9(5) . . ?
C8 N3 C9 124.8(6) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(7) . . ?
C4 C3 H3 120.5 . . ?
C16 N4 C12 116.5(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C17 N5 C16 126.7(5) . . ?
C17 N5 C18 108.9(6) . . ?
C18 N5 C16 124.5(6) . . ?
N1 C5 N2 117.8(5) . . ?
N1 C5 C4 123.3(6) . . ?
C4 C5 N2 118.9(5) . . ?
C17 N6 C19 109.2(7) . . ?
C17 N6 C20 126.6(5) . . ?
C19 N6 C20 124.1(6) . . ?
N2 C6 Se1 127.8(4) . . ?
N3 C6 Se1 125.4(4) . . ?
N3 C6 N2 106.7(5) . . ?
N2 C7 H7 126.3 . . ?
C8 C7 N2 107.3(6) . . ?
C8 C7 H7 126.3 . . ?
N3 C8 H8 125.8 . . ?
C7 C8 N3 108.3(6) . . ?
C7 C8 H8 125.8 . . ?
N3 C9 H9 107.9 . . ?
N3 C9 C10 108.3(8) . . ?
N3 C9 C11 109.0(8) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C11 C9 C10 115.5(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12 118.3 . . ?
N4 C12 C13 123.5(10) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(10) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 121.6 . . ?
C14 C15 C16 116.8(9) . . ?
C16 C15 H15 121.6 . . ?
N4 C16 N5 117.4(6) . . ?
N4 C16 C15 124.4(8) . . ?
C15 C16 N5 118.1(7) . . ?
N5 C17 Se2 125.7(5) . . ?
N6 C17 Se2 128.2(5) . . ?
N6 C17 N5 106.1(5) . . ?
N5 C18 H18 126.5 . . ?
C19 C18 N5 107.0(7) . . ?
C19 C18 H18 126.5 . . ?
N6 C19 H19 125.6 . . ?
C18 C19 N6 108.9(7) . . ?
C18 C19 H19 125.6 . . ?
N6 C20 H20 107.0 . . ?
N6 C20 C21 110.6(7) . . ?
C21 C20 H20 107.0 . . ?
C22 C20 N6 110.5(6) . . ?
C22 C20 H20 107.0 . . ?
C22 C20 C21 114.3(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 P1 F2 86.9(7) . . ?
F1 P1 F3 86.2(6) . . ?
F1 P1 F4 171.3(10) . . ?
F1 P1 F6 88.7(6) . . ?
F3 P1 F2 101.4(7) . . ?
F3 P1 F6 174.1(7) . . ?
F4 P1 F2 85.1(7) . . ?
F4 P1 F3 92.1(7) . . ?
F4 P1 F6 93.4(7) . . ?
F5 P1 F1 101.9(8) . . ?
F5 P1 F2 169.7(7) . . ?
F5 P1 F3 84.7(7) . . ?
F5 P1 F4 86.4(8) . . ?
F5 P1 F6 93.6(6) . . ?
F6 P1 F2 81.1(6) . . ?
Cl1 C23 Cl3 107.9(6) . . ?
Cl1 C23 H23 109.5 . . ?
Cl2 C23 Cl1 108.9(8) . . ?
Cl2 C23 Cl3 111.5(8) . . ?
Cl2 C23 H23 109.5 . . ?
Cl3 C23 H23 109.5 . . ?
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 Cu1 2.4294(14) . ?
Se1 C6 1.862(5) . ?
Cu1 Cu1 2.5231(18) 3_666 ?
Cu1 N1 2.082(5) . ?
Cu1 Se2 2.5522(14) . ?
Cu1 Se2 2.4175(15) 3_666 ?
N1 C1 1.332(8) . ?
N1 C5 1.330(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.356(9) . ?
Se2 C17 1.875(6) . ?
N2 C5 1.428(8) . ?
N2 C6 1.347(7) . ?
N2 C7 1.400(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(10) . ?
N3 C6 1.332(7) . ?
N3 C8 1.378(8) . ?
N3 C9 1.490(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(11) . ?
N4 C12 1.328(11) . ?
N4 C16 1.293(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(9) . ?
N5 C16 1.405(9) . ?
N5 C17 1.366(8) . ?
N5 C18 1.381(9) . ?
N6 C17 1.334(8) . ?
N6 C19 1.372(9) . ?
N6 C20 1.487(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.300(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.534(15) . ?
C9 C11 1.500(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.361(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.346(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.342(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.309(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C21 1.504(10) . ?
C20 C22 1.481(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
P1 F1 1.473(7) . ?
P1 F2 1.538(8) . ?
P1 F3 1.516(7) . ?
P1 F4 1.476(9) . ?
P1 F5 1.463(9) . ?
P1 F6 1.538(7) . ?
Cl1 C23 1.716(13) . ?
Cl2 C23 1.696(12) . ?
Cl3 C23 1.753(12) . ?
C23 H23 0.9800 . ?
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
Cu1 Se1 C6 N2 47.9(5) . . . . ?
Cu1 Se1 C6 N3 -131.4(5) . . . . ?
Cu1 N1 C1 C2 169.8(6) . . . . ?
Cu1 N1 C5 N2 15.6(8) . . . . ?
Cu1 N1 C5 C4 -167.2(6) . . . . ?
Cu1 Se2 C17 N5 -141.7(4) . . . . ?
Cu1 Se2 C17 N5 -83.2(5) 3_666 . . . ?
Cu1 Se2 C17 N6 97.7(5) 3_666 . . . ?
Cu1 Se2 C17 N6 39.3(6) . . . . ?
N1 C1 C2 C3 -2.3(12) . . . . ?
C1 N1 C5 N2 -175.7(5) . . . . ?
C1 N1 C5 C4 1.4(10) . . . . ?
C1 C2 C3 C4 1.5(13) . . . . ?
N2 C7 C8 N3 0.1(9) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C3 C4 C5 N1 -2.2(12) . . . . ?
C3 C4 C5 N2 175.0(7) . . . . ?
N4 C12 C13 C14 0.2(16) . . . . ?
N5 C18 C19 N6 -0.4(9) . . . . ?
C5 N1 C1 C2 0.9(10) . . . . ?
C5 N2 C6 Se1 3.2(9) . . . . ?
C5 N2 C6 N3 -177.3(6) . . . . ?
C5 N2 C7 C8 177.6(6) . . . . ?
C6 N2 C5 N1 -49.4(9) . . . . ?
C6 N2 C5 C4 133.2(7) . . . . ?
C6 N2 C7 C8 -0.4(8) . . . . ?
C6 N3 C8 C7 0.2(9) . . . . ?
C6 N3 C9 C10 122.9(8) . . . . ?
C6 N3 C9 C11 -110.7(8) . . . . ?
C7 N2 C5 N1 133.0(6) . . . . ?
C7 N2 C5 C4 -44.3(9) . . . . ?
C7 N2 C6 Se1 -178.9(5) . . . . ?
C7 N2 C6 N3 0.6(7) . . . . ?
C8 N3 C6 Se1 179.0(5) . . . . ?
C8 N3 C6 N2 -0.5(7) . . . . ?
C8 N3 C9 C10 -56.8(10) . . . . ?
C8 N3 C9 C11 69.6(10) . . . . ?
C9 N3 C6 Se1 -0.7(10) . . . . ?
C9 N3 C6 N2 179.8(7) . . . . ?
C9 N3 C8 C7 180.0(7) . . . . ?
C12 N4 C16 N5 -177.4(7) . . . . ?
C12 N4 C16 C15 0.3(11) . . . . ?
C12 C13 C14 C15 0.0(16) . . . . ?
C13 C14 C15 C16 0.0(14) . . . . ?
C14 C15 C16 N4 -0.2(12) . . . . ?
C14 C15 C16 N5 177.5(7) . . . . ?
C16 N4 C12 C13 -0.3(14) . . . . ?
C16 N5 C17 Se2 2.6(8) . . . . ?
C16 N5 C17 N6 -178.2(5) . . . . ?
C16 N5 C18 C19 178.5(6) . . . . ?
C17 N5 C16 N4 -64.6(8) . . . . ?
C17 N5 C16 C15 117.5(7) . . . . ?
C17 N5 C18 C19 0.2(8) . . . . ?
C17 N6 C19 C18 0.5(8) . . . . ?
C17 N6 C20 C21 114.9(8) . . . . ?
C17 N6 C20 C22 -117.6(7) . . . . ?
C18 N5 C16 N4 117.3(7) . . . . ?
C18 N5 C16 C15 -60.6(9) . . . . ?
C18 N5 C17 Se2 -179.1(5) . . . . ?
C18 N5 C17 N6 0.1(6) . . . . ?
C19 N6 C17 Se2 178.8(5) . . . . ?
C19 N6 C17 N5 -0.4(7) . . . . ?
C19 N6 C20 C21 -67.2(9) . . . . ?
C19 N6 C20 C22 60.3(9) . . . . ?
C20 N6 C17 Se2 -3.0(9) . . . . ?
C20 N6 C17 N5 177.8(5) . . . . ?
C20 N6 C19 C18 -177.7(6) . . . . ?
