#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:05:07 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715532.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_7715532
loop_
_publ_author_name
'Koucký, Filip'
'Dobrovolná, Tereza'
'Kotek, Jan'
'Císařová, Ivana'
'Havlíčková, Jana'
'Liška, Alan'
'Kubíček, Vojtěch'
'Hermann, Petr'
_publ_section_title
;
 Transition metal complexes of the (2,2,2-trifluoroethyl)phosphinate NOTA
 analogue as potential contrast agents for ¹⁹F magnetic
 resonance imaging.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9267
_journal_page_last               9285
_journal_paper_doi               10.1039/d4dt00507d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C15 H24 Cu F9 N3 O6 P3, Cl, 3(H2 O), 2(H4 N)'
_chemical_formula_sum            'C15 H38 Cl Cu F9 N5 O9 P3'
_chemical_formula_weight         795.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.8150(10)
_cell_angle_beta                 92.1580(10)
_cell_angle_gamma                110.2640(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3574(2)
_cell_length_b                   10.8556(3)
_cell_length_c                   17.8608(4)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4731
_cell_measurement_theta_min      2.5383
_cell_volume                     1489.65(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26087
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       prism
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0315
_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)+(0.0392P)²+1.7594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6055
_reflns_number_total             6824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00507d2.cif
_cod_data_source_block           cunotpf
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715524--7715535.cif.
;
_cod_database_code               7715532
_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_min   0.880
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.21092(3) 0.18790(2) 0.31760(2) 0.01225(7) Uani 1 1 d . . . . .
N1 N 0.0333(2) 0.01349(18) 0.25823(11) 0.0192(4) Uani 1 1 d . . . . .
C2 C -0.1242(3) 0.0057(2) 0.29698(15) 0.0250(5) Uani 1 1 d . . . . .
H21 H -0.110867 -0.013044 0.348724 0.030 Uiso 1 1 calc R U . . .
H22 H -0.224616 -0.068028 0.267467 0.030 Uiso 1 1 calc R U . . .
C3 C -0.1528(3) 0.1385(2) 0.30276(13) 0.0198(4) Uani 1 1 d . . . . .
H31 H -0.192287 0.147450 0.251693 0.024 Uiso 1 1 calc R U . . .
H32 H -0.242238 0.140961 0.337178 0.024 Uiso 1 1 calc R U . . .
N4 N 0.0118(2) 0.25134(16) 0.33330(9) 0.0135(3) Uani 1 1 d . . . . .
C5 C 0.0469(3) 0.3634(2) 0.29053(11) 0.0155(4) Uani 1 1 d . . . . .
H51 H 0.147946 0.440157 0.317101 0.019 Uiso 1 1 calc R U . . .
H52 H -0.052616 0.392974 0.290222 0.019 Uiso 1 1 calc R U . . .
C6 C 0.0806(3) 0.3217(2) 0.20815(11) 0.0165(4) Uani 1 1 d . . . . .
H61 H -0.027705 0.258730 0.178422 0.020 Uiso 1 1 calc R U . . .
H62 H 0.121499 0.401659 0.184450 0.020 Uiso 1 1 calc R U . . .
N7 N 0.2111(2) 0.25648(17) 0.20535(9) 0.0138(3) Uani 1 1 d . . . . .
C8 C 0.1572(3) 0.1271(2) 0.15062(12) 0.0172(4) Uani 1 1 d . . . . .
H81 H 0.255482 0.096240 0.145906 0.021 Uiso 1 1 calc R U . . .
H82 H 0.122958 0.140055 0.099722 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0077(3) 0.0200(2) 0.17579(13) 0.0223(5) Uani 1 1 d . . . . .
H91 H -0.098564 0.038612 0.166731 0.027 Uiso 1 1 calc R U . . .
H92 H -0.007869 -0.068320 0.144037 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0945(3) -0.0965(2) 0.26965(15) 0.0254(5) Uani 1 1 d . . . . .
H101 H 0.038230 -0.176120 0.228694 0.031 Uiso 1 1 calc R U . . .
H102 H 0.064044 -0.121965 0.319325 0.031 Uiso 1 1 calc R U . . .
P1 P 0.32599(7) -0.04025(5) 0.26778(3) 0.01575(11) Uani 1 1 d . . . . .
O11 O 0.38803(18) 0.10594(14) 0.30892(8) 0.0168(3) Uani 1 1 d . . . . .
O12 O 0.38109(19) -0.06979(14) 0.19032(8) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.3969(3) -0.1314(2) 0.33049(12) 0.0214(4) Uani 1 1 d . . . . .
H111 H 0.518326 -0.079997 0.350354 0.026 Uiso 1 1 calc R U . . .
H112 H 0.328417 -0.137678 0.374667 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3810(3) -0.2694(2) 0.29230(13) 0.0202(4) Uani 1 1 d . . . . .
F121 F 0.22438(18) -0.34071(14) 0.25636(10) 0.0338(3) Uani 1 1 d . . . . .
F122 F 0.49138(18) -0.26945(14) 0.23925(8) 0.0267(3) Uani 1 1 d . . . . .
F123 F 0.41278(19) -0.33976(14) 0.34173(8) 0.0294(3) Uani 1 1 d . . . . .
C20 C 0.0175(2) 0.3008(2) 0.41701(11) 0.0150(4) Uani 1 1 d . . . . .
H201 H -0.033298 0.224292 0.442679 0.018 Uiso 1 1 calc R U . . .
H202 H -0.049281 0.360505 0.425982 0.018 Uiso 1 1 calc R U . . .
P2 P 0.24237(6) 0.39263(5) 0.45593(3) 0.01302(11) Uani 1 1 d . . . . .
O21 O 0.34292(17) 0.33107(14) 0.40129(8) 0.0159(3) Uani 1 1 d . . . . .
O22 O 0.28499(19) 0.53962(15) 0.46829(8) 0.0190(3) Uani 1 1 d . . . . .
C21 C 0.2732(3) 0.3419(2) 0.54565(12) 0.0177(4) Uani 1 1 d . . . . .
H211 H 0.225823 0.242901 0.536758 0.021 Uiso 1 1 calc R U . . .
H212 H 0.398067 0.370585 0.560209 0.021 Uiso 1 1 calc R U . . .
C22 C 0.1951(3) 0.3943(2) 0.61178(12) 0.0213(4) Uani 1 1 d . . . . .
F221 F 0.02637(17) 0.36711(16) 0.59634(8) 0.0331(3) Uani 1 1 d . . . . .
F222 F 0.26727(19) 0.52707(14) 0.63565(8) 0.0282(3) Uani 1 1 d . . . . .
F223 F 0.2109(2) 0.33975(16) 0.67287(8) 0.0333(3) Uani 1 1 d . . . . .
C30 C 0.3854(2) 0.3463(2) 0.19612(11) 0.0142(4) Uani 1 1 d . . . . .
H301 H 0.468179 0.306538 0.212023 0.017 Uiso 1 1 calc R U . . .
H302 H 0.410099 0.432586 0.231917 0.017 Uiso 1 1 calc R U . . .
P3 P 0.42670(6) 0.38236(5) 0.09982(3) 0.01317(11) Uani 1 1 d . . . . .
O31 O 0.45513(19) 0.26545(14) 0.05033(8) 0.0168(3) Uani 1 1 d . . . . .
O32 O 0.29328(19) 0.43092(15) 0.06994(8) 0.0173(3) Uani 1 1 d . . . . .
C31 C 0.6306(3) 0.5257(2) 0.11610(12) 0.0166(4) Uani 1 1 d . . . . .
H311 H 0.647754 0.562897 0.068875 0.020 Uiso 1 1 calc R U . . .
H312 H 0.620088 0.595845 0.156868 0.020 Uiso 1 1 calc R U . . .
C32 C 0.7874(3) 0.4981(2) 0.13798(11) 0.0175(4) Uani 1 1 d . . . . .
F321 F 0.76971(18) 0.43430(15) 0.19665(8) 0.0303(3) Uani 1 1 d . . . . .
F322 F 0.83224(18) 0.42343(16) 0.08136(8) 0.0313(3) Uani 1 1 d . . . . .
F323 F 0.92546(17) 0.61058(14) 0.15958(9) 0.0309(3) Uani 1 1 d . . . . .
N1A N 0.6899(3) 0.2968(2) -0.06804(11) 0.0169(3) Uani 1 1 d . . . . .
H11A H 0.788(4) 0.298(3) -0.0515(17) 0.032(8) Uiso 1 1 d . . . . .
H12A H 0.619(4) 0.279(3) -0.0331(17) 0.028(7) Uiso 1 1 d . . . . .
H13A H 0.709(3) 0.377(3) -0.0742(15) 0.021(7) Uiso 1 1 d . . . . .
H14A H 0.657(4) 0.236(3) -0.1103(18) 0.027(7) Uiso 1 1 d . . . . .
N2A N 0.4337(2) 0.79895(19) 0.53619(11) 0.0175(4) Uani 1 1 d . . . . .
H21A H 0.394149 0.721758 0.516040 0.041(9) Uiso 1 1 d R . . . .
H22A H 0.368500 0.836987 0.530267 0.036(8) Uiso 1 1 d R . . . .
H23A H 0.521(5) 0.835(4) 0.515(2) 0.049(10) Uiso 1 1 d . . . . .
H24A H 0.467(4) 0.800(3) 0.577(2) 0.036(9) Uiso 1 1 d . . . . .
Cl1A Cl 0.77025(11) 1.01305(8) 0.49770(5) 0.03589(18) Uani 0.82 1 d . . P A 1
Cl1B Cl 0.6655(11) 0.9842(8) 0.4621(5) 0.0450(16) Uiso 0.1 1 d . . P B 2
Cl1C Cl 0.9090(15) 0.9988(12) 0.5743(7) 0.057(3) Uiso 0.08 1 d . . P C 3
O1W O 0.6199(2) 0.11854(17) 0.12511(10) 0.0225(3) Uani 1 1 d . . . . .
H11W H 0.552(3) 0.061(2) 0.1445(13) 0.032(8) Uiso 1 1 d . . . . .
H12W H 0.574802 0.158808 0.104221 0.036(9) Uiso 1 1 d R . . . .
O2W O 0.7810(2) 0.0075(2) 0.01742(11) 0.0317(4) Uani 1 1 d . . . . .
H21W H 0.723(4) 0.036(3) 0.046(2) 0.044(9) Uiso 1 1 d . . . . .
H22W H 0.721(5) -0.065(4) -0.002(2) 0.051(11) Uiso 1 1 d . . . . .
O3W O 0.9840(3) 0.2460(2) -0.02531(10) 0.0251(4) Uani 1 1 d . . . . .
H31W H 1.056(5) 0.288(4) 0.002(2) 0.039(10) Uiso 1 1 d . . . . .
H32W H 0.946(5) 0.179(4) -0.010(2) 0.047(10) Uiso 1 1 d . . . . .
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'
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'
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
O21 Cu1 O11 93.71(6) . . ?
O21 Cu1 N4 88.27(6) . . ?
O11 Cu1 N4 172.28(6) . . ?
O21 Cu1 N1 161.44(7) . . ?
O11 Cu1 N1 89.93(7) . . ?
N4 Cu1 N1 85.89(7) . . ?
O21 Cu1 N7 112.86(6) . . ?
O11 Cu1 N7 101.71(6) . . ?
N4 Cu1 N7 84.33(6) . . ?
N1 Cu1 N7 84.09(7) . . ?
C10 N1 C2 111.56(17) . . ?
C10 N1 C9 112.85(18) . . ?
C2 N1 C9 111.34(18) . . ?
C10 N1 Cu1 106.99(14) . . ?
C2 N1 Cu1 102.66(13) . . ?
C9 N1 Cu1 110.89(13) . . ?
N1 C2 C3 109.38(18) . . ?
N1 C2 H21 109.8 . . ?
C3 C2 H21 109.8 . . ?
N1 C2 H22 109.8 . . ?
C3 C2 H22 109.8 . . ?
H21 C2 H22 108.2 . . ?
N4 C3 C2 109.20(17) . . ?
N4 C3 H31 109.8 . . ?
C2 C3 H31 109.8 . . ?
N4 C3 H32 109.8 . . ?
C2 C3 H32 109.8 . . ?
H31 C3 H32 108.3 . . ?
C20 N4 C5 111.14(15) . . ?
C20 N4 C3 111.60(15) . . ?
C5 N4 C3 112.42(16) . . ?
C20 N4 Cu1 107.33(12) . . ?
C5 N4 Cu1 104.31(12) . . ?
C3 N4 Cu1 109.66(12) . . ?
N4 C5 C6 111.90(16) . . ?
N4 C5 H51 109.2 . . ?
C6 C5 H51 109.2 . . ?
N4 C5 H52 109.2 . . ?
C6 C5 H52 109.2 . . ?
H51 C5 H52 107.9 . . ?
N7 C6 C5 111.10(16) . . ?
N7 C6 H61 109.4 . . ?
C5 C6 H61 109.4 . . ?
N7 C6 H62 109.4 . . ?
C5 C6 H62 109.4 . . ?
H61 C6 H62 108.0 . . ?
C30 N7 C8 112.29(15) . . ?
C30 N7 C6 113.89(16) . . ?
C8 N7 C6 113.54(15) . . ?
C30 N7 Cu1 110.13(11) . . ?
C8 N7 Cu1 101.07(12) . . ?
C6 N7 Cu1 104.81(12) . . ?
N7 C8 C9 111.91(17) . . ?
N7 C8 H81 109.2 . . ?
C9 C8 H81 109.2 . . ?
N7 C8 H82 109.2 . . ?
C9 C8 H82 109.2 . . ?
H81 C8 H82 107.9 . . ?
N1 C9 C8 113.04(17) . . ?
N1 C9 H91 109.0 . . ?
C8 C9 H91 109.0 . . ?
N1 C9 H92 109.0 . . ?
C8 C9 H92 109.0 . . ?
H91 C9 H92 107.8 . . ?
N1 C10 P1 109.41(14) . . ?
N1 C10 H101 109.8 . . ?
P1 C10 H101 109.8 . . ?
N1 C10 H102 109.8 . . ?
P1 C10 H102 109.8 . . ?
H101 C10 H102 108.2 . . ?
O12 P1 O11 117.53(9) . . ?
O12 P1 C10 113.95(11) . . ?
O11 P1 C10 103.62(9) . . ?
O12 P1 C11 109.25(9) . . ?
O11 P1 C11 106.83(10) . . ?
C10 P1 C11 104.67(11) . . ?
P1 O11 Cu1 115.51(8) . . ?
C12 C11 P1 113.66(15) . . ?
C12 C11 H111 108.8 . . ?
P1 C11 H111 108.8 . . ?
C12 C11 H112 108.8 . . ?
P1 C11 H112 108.8 . . ?
H111 C11 H112 107.7 . . ?
F123 C12 F121 106.73(17) . . ?
F123 C12 F122 105.82(17) . . ?
F121 C12 F122 106.14(18) . . ?
F123 C12 C11 112.27(18) . . ?
F121 C12 C11 112.55(19) . . ?
F122 C12 C11 112.81(18) . . ?
N4 C20 P2 108.58(13) . . ?
N4 C20 H201 110.0 . . ?
P2 C20 H201 110.0 . . ?
N4 C20 H202 110.0 . . ?
P2 C20 H202 110.0 . . ?
H201 C20 H202 108.4 . . ?
O22 P2 O21 118.10(9) . . ?
O22 P2 C21 110.53(9) . . ?
O21 P2 C21 104.81(9) . . ?
O22 P2 C20 111.54(9) . . ?
O21 P2 C20 103.83(9) . . ?
C21 P2 C20 107.27(10) . . ?
P2 O21 Cu1 117.00(8) . . ?
C22 C21 P2 116.69(15) . . ?
C22 C21 H211 108.1 . . ?
P2 C21 H211 108.1 . . ?
C22 C21 H212 108.1 . . ?
P2 C21 H212 108.1 . . ?
H211 C21 H212 107.3 . . ?
F222 C22 F221 106.46(18) . . ?
F222 C22 F223 106.17(18) . . ?
F221 C22 F223 106.02(18) . . ?
F222 C22 C21 113.25(18) . . ?
F221 C22 C21 112.85(18) . . ?
F223 C22 C21 111.56(18) . . ?
N7 C30 P3 117.16(13) . . ?
N7 C30 H301 108.0 . . ?
P3 C30 H301 108.0 . . ?
N7 C30 H302 108.0 . . ?
P3 C30 H302 108.0 . . ?
H301 C30 H302 107.3 . . ?
O32 P3 O31 117.86(8) . . ?
O32 P3 C31 106.45(9) . . ?
O31 P3 C31 107.87(9) . . ?
O32 P3 C30 110.03(9) . . ?
O31 P3 C30 109.64(9) . . ?
C31 P3 C30 104.03(9) . . ?
C32 C31 P3 116.44(14) . . ?
C32 C31 H311 108.2 . . ?
P3 C31 H311 108.2 . . ?
C32 C31 H312 108.2 . . ?
P3 C31 H312 108.2 . . ?
H311 C31 H312 107.3 . . ?
F322 C32 F321 106.29(18) . . ?
F322 C32 F323 105.56(17) . . ?
F321 C32 F323 105.81(17) . . ?
F322 C32 C31 113.40(17) . . ?
F321 C32 C31 112.72(17) . . ?
F323 C32 C31 112.43(18) . . ?
H11A N1A H12A 109(3) . . ?
H11A N1A H13A 104(3) . . ?
H12A N1A H13A 109(3) . . ?
H11A N1A H14A 106(3) . . ?
H12A N1A H14A 113(3) . . ?
H13A N1A H14A 115(3) . . ?
H21A N2A H22A 111.7 . . ?
H21A N2A H23A 107.5 . . ?
H22A N2A H23A 107.0 . . ?
H21A N2A H24A 105.5 . . ?
H22A N2A H24A 118.7 . . ?
H23A N2A H24A 106(3) . . ?
H11W O1W H12W 113.0 . . ?
H21W O2W H22W 105(4) . . ?
H31W O3W H32W 106(4) . . ?
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 O21 1.9398(14) . ?
Cu1 O11 1.9721(14) . ?
Cu1 N4 2.0212(17) . ?
Cu1 N1 2.0402(18) . ?
Cu1 N7 2.2543(17) . ?
N1 C10 1.492(3) . ?
N1 C2 1.494(3) . ?
N1 C9 1.497(3) . ?
C2 C3 1.528(3) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 N4 1.496(2) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
N4 C20 1.493(2) . ?
N4 C5 1.495(3) . ?
C5 C6 1.530(3) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 N7 1.490(2) . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
N7 C30 1.479(3) . ?
N7 C8 1.480(3) . ?
C8 C9 1.527(3) . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
C10 P1 1.820(2) . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
P1 O12 1.4927(15) . ?
P1 O11 1.5267(15) . ?
P1 C11 1.822(2) . ?
C11 C12 1.494(3) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 F123 1.337(2) . ?
C12 F121 1.338(3) . ?
C12 F122 1.347(3) . ?
C20 P2 1.837(2) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
P2 O22 1.4839(15) . ?
P2 O21 1.5277(14) . ?
P2 C21 1.818(2) . ?
C21 C22 1.494(3) . ?
C21 H211 0.9900 . ?
C21 H212 0.9900 . ?
C22 F222 1.338(3) . ?
C22 F221 1.344(3) . ?
C22 F223 1.350(3) . ?
C30 P3 1.847(2) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
P3 O32 1.5047(15) . ?
P3 O31 1.5135(15) . ?
P3 C31 1.839(2) . ?
C31 C32 1.494(3) . ?
C31 H311 0.9900 . ?
C31 H312 0.9900 . ?
C32 F322 1.334(2) . ?
C32 F321 1.337(2) . ?
C32 F323 1.342(2) . ?
N1A H11A 0.85(3) . ?
N1A H12A 0.88(3) . ?
N1A H13A 0.85(3) . ?
N1A H14A 0.88(3) . ?
N2A H21A 0.7983 . ?
N2A H22A 0.8030 . ?
N2A H23A 0.84(4) . ?
N2A H24A 0.78(3) . ?
O1W H11W 0.82(3) . ?
O1W H12W 0.7945 . ?
O2W H21W 0.81(4) . ?
O2W H22W 0.78(4) . ?
O3W H31W 0.72(4) . ?
O3W H32W 0.78(4) . ?
