#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:01:11 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717081.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_7717081
loop_
_publ_author_name
'Mikata, Yuji'
'Akedo, Miyu'
'Hamamoto, Erina'
'Yoshida, Shoko'
'Shoji, Sunao'
'Ohsedo, Yutaka'
'Matsuo, Takashi'
'Storr, Tim'
'Funahashi, Yasuhiro'
_publ_section_title
;
 Structural and electrochemical properties of mononuclear copper(II)
 complexes with pentadentate ethylenediamine-based ligands with
 pyridine/quinoline/isoquinoline/quinoxaline binding sites.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16716
_journal_page_last               16732
_journal_paper_doi               10.1039/d4dt02363c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H27 Cl Cu F6 N5 O4 P'
_chemical_formula_sum            'C26 H27 Cl Cu F6 N5 O4 P'
_chemical_formula_weight         717.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.078(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.039(10)
_cell_length_b                   7.934(4)
_cell_length_c                   18.056(9)
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.09
_cell_volume                     2831(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18245
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.093
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1460.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1025P)²+1.2956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5110
_reflns_number_total             6360
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt02363c2.cif
_cod_data_source_block           PhTPEN-Cu(ClO4)2-NH4PF6-211130
_cod_depositor_comments
'Adding full bibliography for 7717077--7717088.cif.'
_cod_database_code               7717081
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +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
Cu1 Cu 0.22036(2) 0.45373(5) 0.69802(2) 0.02155(14) Uani 1 1 d . . . . .
Cl1 Cl 0.17890(4) 0.78784(10) 0.55802(4) 0.0288(2) Uani 1 1 d . . . . .
P1 P 0.000000 1.02842(16) 0.250000 0.0301(3) Uani 1 2 d S T P . .
P2 P 0.500000 0.72675(17) 0.750000 0.0297(3) Uani 1 2 d S T P . .
F1 F 0.000000 0.8318(5) 0.250000 0.0729(12) Uani 1 2 d S T P . .
F2 F 0.000000 1.2281(6) 0.250000 0.0891(16) Uani 1 2 d S T P . .
F3 F -0.03876(14) 1.0308(4) 0.31097(17) 0.0628(8) Uani 1 1 d . . . . .
F4 F 0.07035(14) 1.0291(4) 0.31860(17) 0.0644(8) Uani 1 1 d . . . . .
F5 F 0.48438(12) 0.5838(3) 0.80387(14) 0.0455(6) Uani 1 1 d . . . . .
F6 F 0.48423(12) 0.8699(3) 0.80358(13) 0.0456(6) Uani 1 1 d . . . . .
F7 F 0.57712(10) 0.7251(3) 0.80508(13) 0.0419(5) Uani 1 1 d . . . . .
O1 O 0.23132(14) 0.7013(4) 0.61968(17) 0.0471(7) Uani 1 1 d . . . . .
O2 O 0.20828(15) 0.9336(3) 0.53630(17) 0.0405(6) Uani 1 1 d . . . . .
O3 O 0.15080(18) 0.6817(5) 0.49217(17) 0.0614(9) Uani 1 1 d . . . . .
O4 O 0.12867(15) 0.8385(5) 0.59062(19) 0.0591(9) Uani 1 1 d . . . . .
N1 N 0.14707(14) 0.4936(4) 0.74466(16) 0.0270(6) Uani 1 1 d . . . . .
N2 N 0.24889(13) 0.2035(3) 0.78607(14) 0.0232(5) Uani 1 1 d . . . . .
N3 N 0.27339(13) 0.6033(3) 0.78690(15) 0.0243(5) Uani 1 1 d . . . . .
N4 N 0.14436(13) 0.3604(3) 0.60751(15) 0.0263(5) Uani 1 1 d . . . . .
N5 N 0.29416(13) 0.3411(3) 0.66896(14) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.15611(16) 0.3642(5) 0.80795(18) 0.0298(7) Uani 1 1 d . . . . .
H1B H 0.112400 0.348885 0.816409 0.036 Uiso 1 1 calc R U . . .
H1A H 0.189150 0.407486 0.857723 0.036 Uiso 1 1 calc R U . . .
C2 C 0.18029(16) 0.1935(4) 0.79005(19) 0.0287(7) Uani 1 1 d . . . . .
H2A H 0.180134 0.112253 0.831601 0.034 Uiso 1 1 calc R U . . .
H2B H 0.148661 0.151428 0.739112 0.034 Uiso 1 1 calc R U . . .
C3 C 0.15991(17) 0.6636(4) 0.7808(2) 0.0305(7) Uani 1 1 d . . . . .
H3A H 0.136293 0.676088 0.819364 0.037 Uiso 1 1 calc R U . . .
H3B H 0.142498 0.750830 0.739517 0.037 Uiso 1 1 calc R U . . .
C4 C 0.23403(17) 0.6855(4) 0.82094(18) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.2625(2) 0.7859(4) 0.88639(19) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.234594 0.840336 0.910812 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3322(2) 0.8064(5) 0.9162(2) 0.0355(8) Uani 1 1 d . . . . .
H6 H 0.352488 0.875932 0.960912 0.043 Uiso 1 1 calc R U . . .
C7 C 0.37117(19) 0.7259(5) 0.8806(2) 0.0355(8) Uani 1 1 d . . . . .
H7 H 0.418883 0.740470 0.899338 0.043 Uiso 1 1 calc R U . . .
C8 C 0.34006(16) 0.6222(4) 0.81649(19) 0.0285(7) Uani 1 1 d . . . . .
H8 H 0.367423 0.562756 0.792962 0.034 Uiso 1 1 calc R U . . .
C9 C 0.08000(17) 0.4825(5) 0.6815(2) 0.0349(8) Uani 1 1 d . . . . .
H9A H 0.064199 0.597203 0.662362 0.042 Uiso 1 1 calc R U . . .
H9B H 0.046992 0.432636 0.703287 0.042 Uiso 1 1 calc R U . . .
C10 C 0.08300(16) 0.3769(5) 0.6138(2) 0.0315(7) Uani 1 1 d . . . . .
C11 C 0.02575(19) 0.3092(5) 0.5579(2) 0.0417(9) Uani 1 1 d . . . . .
H11 H -0.017211 0.319768 0.563867 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0318(2) 0.2272(5) 0.4940(2) 0.0465(10) Uani 1 1 d . . . . .
H12 H -0.006896 0.180300 0.455101 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0944(2) 0.2133(5) 0.4866(2) 0.0430(9) Uani 1 1 d . . . . .
H13 H 0.099349 0.157448 0.442402 0.052 Uiso 1 1 calc R U . . .
C14 C 0.15015(18) 0.2816(4) 0.54427(19) 0.0324(7) Uani 1 1 d . . . . .
H14 H 0.193429 0.272527 0.539017 0.039 Uiso 1 1 calc R U . . .
C15 C 0.26120(17) 0.0919(4) 0.72674(18) 0.0268(6) Uani 1 1 d . . . . .
H15A H 0.217216 0.058039 0.687527 0.032 Uiso 1 1 calc R U . . .
H15B H 0.284522 -0.011402 0.753169 0.032 Uiso 1 1 calc R U . . .
C16 C 0.30332(16) 0.1755(4) 0.68481(17) 0.0245(6) Uani 1 1 d . . . . .
C17 C 0.35104(19) 0.0851(5) 0.6650(2) 0.0337(7) Uani 1 1 d . . . . .
H17 H 0.356195 -0.032304 0.675657 0.040 Uiso 1 1 calc R U . . .
C18 C 0.39100(19) 0.1645(5) 0.6299(2) 0.0393(9) Uani 1 1 d . . . . .
H18 H 0.424159 0.103395 0.616149 0.047 Uiso 1 1 calc R U . . .
C19 C 0.38223(19) 0.3359(5) 0.6147(2) 0.0350(8) Uani 1 1 d . . . . .
H19 H 0.409814 0.395111 0.591395 0.042 Uiso 1 1 calc R U . . .
C20 C 0.33251(16) 0.4183(4) 0.63431(19) 0.0274(6) Uani 1 1 d . . . . .
H20 H 0.325398 0.534974 0.622560 0.033 Uiso 1 1 calc R U . . .
C21 C 0.30335(16) 0.2126(4) 0.85910(18) 0.0244(6) Uani 1 1 d . . . . .
C22 C 0.29298(17) 0.2241(4) 0.93094(18) 0.0279(7) Uani 1 1 d . . . . .
H22 H 0.248108 0.225981 0.931845 0.033 Uiso 1 1 calc R U . . .
C23 C 0.34679(18) 0.2327(5) 1.00085(19) 0.0337(7) Uani 1 1 d . . . . .
H23 H 0.338152 0.240389 1.049051 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4128(2) 0.2306(5) 1.0027(2) 0.0434(9) Uani 1 1 d . . . . .
H24 H 0.449631 0.236581 1.051152 0.052 Uiso 1 1 calc R U . . .
C25 C 0.42358(19) 0.2196(6) 0.9323(2) 0.0483(11) Uani 1 1 d . . . . .
H25 H 0.468605 0.218878 0.931903 0.058 Uiso 1 1 calc R U . . .
C26 C 0.36996(17) 0.2094(5) 0.86161(19) 0.0376(9) Uani 1 1 d . . . . .
H26 H 0.379037 0.200045 0.813738 0.045 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(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
N4 Cu1 N3 161.25(11) . . ?
N4 Cu1 N5 95.44(11) . . ?
N3 Cu1 N5 101.83(11) . . ?
N4 Cu1 N1 83.55(12) . . ?
N3 Cu1 N1 82.42(11) . . ?
N5 Cu1 N1 161.23(11) . . ?
O3 Cl1 O2 110.34(19) . . ?
O3 Cl1 O4 111.0(2) . . ?
O2 Cl1 O4 109.62(19) . . ?
O3 Cl1 O1 110.7(2) . . ?
O2 Cl1 O1 107.99(18) . . ?
O4 Cl1 O1 107.01(19) . . ?
F1 P1 F4 90.20(12) . . ?
F1 P1 F4 90.19(12) . 2 ?
F4 P1 F4 179.6(2) . 2 ?
F1 P1 F3 90.69(12) . 2 ?
F4 P1 F3 88.70(15) . 2 ?
F4 P1 F3 91.29(15) 2 2 ?
F1 P1 F3 90.69(13) . . ?
F4 P1 F3 91.29(15) . . ?
F4 P1 F3 88.70(15) 2 . ?
F3 P1 F3 178.6(3) 2 . ?
F1 P1 F2 180.0 . . ?
F4 P1 F2 89.80(12) . . ?
F4 P1 F2 89.81(12) 2 . ?
F3 P1 F2 89.31(12) 2 . ?
F3 P1 F2 89.31(13) . . ?
F7 P2 F7 179.04(19) 2_656 . ?
F7 P2 F6 90.38(13) 2_656 2_656 ?
F7 P2 F6 90.30(12) . 2_656 ?
F7 P2 F6 90.30(12) 2_656 . ?
F7 P2 F6 90.38(13) . . ?
F6 P2 F6 89.5(2) 2_656 . ?
F7 P2 F5 89.56(12) 2_656 2_656 ?
F7 P2 F5 89.76(12) . 2_656 ?
F6 P2 F5 90.42(13) 2_656 2_656 ?
F6 P2 F5 179.81(16) . 2_656 ?
F7 P2 F5 89.76(12) 2_656 . ?
F7 P2 F5 89.56(12) . . ?
F6 P2 F5 179.81(16) 2_656 . ?
F6 P2 F5 90.42(13) . . ?
F5 P2 F5 89.7(2) 2_656 . ?
C9 N1 C3 112.0(3) . . ?
C9 N1 C1 112.6(3) . . ?
C3 N1 C1 109.4(3) . . ?
C9 N1 Cu1 109.4(2) . . ?
C3 N1 Cu1 106.0(2) . . ?
C1 N1 Cu1 107.19(19) . . ?
C21 N2 C2 116.7(2) . . ?
C21 N2 C15 114.6(3) . . ?
C2 N2 C15 114.9(2) . . ?
C8 N3 C4 119.3(3) . . ?
C8 N3 Cu1 127.7(2) . . ?
C4 N3 Cu1 112.9(2) . . ?
C10 N4 C14 119.3(3) . . ?
C10 N4 Cu1 114.7(2) . . ?
C14 N4 Cu1 126.0(2) . . ?
C20 N5 C16 119.0(3) . . ?
C20 N5 Cu1 124.5(2) . . ?
C16 N5 Cu1 116.5(2) . . ?
N1 C1 C2 114.3(3) . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
H1B C1 H1A 107.6 . . ?
N2 C2 C1 111.6(3) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 108.8(3) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C5 120.9(3) . . ?
N3 C4 C3 115.1(3) . . ?
C5 C4 C3 124.0(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 122.3(3) . . ?
N3 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N1 C9 C10 111.4(3) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C11 121.4(3) . . ?
N4 C10 C9 115.8(3) . . ?
C11 C10 C9 122.7(3) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N4 C14 C13 121.4(4) . . ?
N4 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N2 C15 C16 112.4(3) . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N5 C16 C17 121.2(3) . . ?
N5 C16 C15 118.2(3) . . ?
C17 C16 C15 120.7(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N5 C20 C19 122.7(3) . . ?
N5 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C26 C21 C22 116.8(3) . . ?
C26 C21 N2 120.9(3) . . ?
C22 C21 N2 122.3(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
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
Cu1 N4 1.996(3) . ?
Cu1 N3 2.000(3) . ?
Cu1 N5 2.011(3) . ?
Cu1 N1 2.019(3) . ?
Cl1 O3 1.411(3) . ?
Cl1 O2 1.428(3) . ?
Cl1 O4 1.432(3) . ?
Cl1 O1 1.444(3) . ?
P1 F1 1.560(4) . ?
P1 F4 1.570(3) . ?
P1 F4 1.570(3) 2 ?
P1 F3 1.579(3) 2 ?
P1 F3 1.579(3) . ?
P1 F2 1.584(5) . ?
P2 F7 1.586(2) 2_656 ?
P2 F7 1.586(2) . ?
P2 F6 1.599(2) 2_656 ?
P2 F6 1.599(2) . ?
P2 F5 1.600(2) 2_656 ?
P2 F5 1.600(2) . ?
N1 C9 1.481(4) . ?
N1 C3 1.483(4) . ?
N1 C1 1.499(4) . ?
N2 C21 1.421(4) . ?
N2 C2 1.472(4) . ?
N2 C15 1.479(4) . ?
N3 C8 1.327(4) . ?
N3 C4 1.356(4) . ?
N4 C10 1.341(4) . ?
N4 C14 1.343(4) . ?
N5 C20 1.328(4) . ?
N5 C16 1.345(4) . ?
C1 C2 1.520(5) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.487(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.380(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.501(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.387(5) . ?
C11 C12 1.368(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.377(5) . ?
C17 C18 1.368(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
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
C9 N1 C1 C2 84.9(3) . . . . ?
C3 N1 C1 C2 -149.9(3) . . . . ?
Cu1 N1 C1 C2 -35.4(3) . . . . ?
C21 N2 C2 C1 77.1(3) . . . . ?
C15 N2 C2 C1 -144.5(3) . . . . ?
N1 C1 C2 N2 65.2(3) . . . . ?
C9 N1 C3 C4 -159.9(3) . . . . ?
C1 N1 C3 C4 74.6(3) . . . . ?
Cu1 N1 C3 C4 -40.6(3) . . . . ?
C8 N3 C4 C5 -1.0(5) . . . . ?
Cu1 N3 C4 C5 175.9(2) . . . . ?
C8 N3 C4 C3 176.7(3) . . . . ?
Cu1 N3 C4 C3 -6.4(3) . . . . ?
N1 C3 C4 N3 32.0(4) . . . . ?
N1 C3 C4 C5 -150.3(3) . . . . ?
N3 C4 C5 C6 1.9(5) . . . . ?
C3 C4 C5 C6 -175.7(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C4 N3 C8 C7 -1.1(5) . . . . ?
Cu1 N3 C8 C7 -177.5(3) . . . . ?
C6 C7 C8 N3 2.4(5) . . . . ?
C3 N1 C9 C10 141.7(3) . . . . ?
C1 N1 C9 C10 -94.6(3) . . . . ?
Cu1 N1 C9 C10 24.5(4) . . . . ?
C14 N4 C10 C11 2.3(5) . . . . ?
Cu1 N4 C10 C11 -176.1(3) . . . . ?
C14 N4 C10 C9 -173.6(3) . . . . ?
Cu1 N4 C10 C9 8.0(4) . . . . ?
N1 C9 C10 N4 -21.9(4) . . . . ?
N1 C9 C10 C11 162.2(3) . . . . ?
N4 C10 C11 C12 -1.5(6) . . . . ?
C9 C10 C11 C12 174.1(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C10 N4 C14 C13 -1.7(5) . . . . ?
Cu1 N4 C14 C13 176.5(3) . . . . ?
C12 C13 C14 N4 0.4(6) . . . . ?
C21 N2 C15 C16 -80.4(3) . . . . ?
C2 N2 C15 C16 140.4(3) . . . . ?
C20 N5 C16 C17 -0.7(4) . . . . ?
Cu1 N5 C16 C17 177.9(2) . . . . ?
C20 N5 C16 C15 177.8(3) . . . . ?
Cu1 N5 C16 C15 -3.6(3) . . . . ?
N2 C15 C16 N5 -36.1(4) . . . . ?
N2 C15 C16 C17 142.4(3) . . . . ?
N5 C16 C17 C18 1.3(5) . . . . ?
C15 C16 C17 C18 -177.2(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C16 N5 C20 C19 -0.9(5) . . . . ?
Cu1 N5 C20 C19 -179.4(3) . . . . ?
C18 C19 C20 N5 1.9(5) . . . . ?
C2 N2 C21 C26 175.1(3) . . . . ?
C15 N2 C21 C26 36.5(4) . . . . ?
C2 N2 C21 C22 -4.6(4) . . . . ?
C15 N2 C21 C22 -143.1(3) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
N2 C21 C22 C23 -180.0(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C21 1.0(7) . . . . ?
C22 C21 C26 C25 -0.9(6) . . . . ?
N2 C21 C26 C25 179.5(4) . . . . ?
