#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:05:07 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715534.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_7715534
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, 3.5(H2 O), H4 N'
_chemical_formula_sum            'C15 H35 Cu F9 N4 O9.5 P3'
_chemical_formula_weight         750.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.5776(10)
_cell_length_b                   9.4016(3)
_cell_length_c                   24.4262(8)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.4673
_cell_measurement_theta_min      2.4101
_cell_volume                     5764.4(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0157
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22140
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0272
_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)+(0.0401P)²+6.5614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6169
_reflns_number_total             6568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00507d2.cif
_cod_data_source_block           cunotptfe
_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_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15 H35 Cu F9 N4 O9.50 P3'
_cod_database_code               7715534
_shelx_shelxl_version_number     2014/7
_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   0.737
_shelx_estimated_absorpt_t_max   0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.35849(2) 0.46887(2) 0.64421(2) 0.02083(6) Uani 1 1 d . . . . .
N1 N 0.41233(6) 0.40171(14) 0.58603(5) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.37225(8) 0.34380(19) 0.53992(7) 0.0369(4) Uani 1 1 d . . . . .
H21 H 0.3904 0.2903 0.5141 0.044 Uiso 1 1 calc R U . . .
H22 H 0.3523 0.4231 0.5189 0.044 Uiso 1 1 calc R U . . .
C3 C 0.33331(8) 0.24535(18) 0.56177(7) 0.0372(4) Uani 1 1 d . . . . .
H31 H 0.3032 0.2239 0.5308 0.045 Uiso 1 1 calc R U . . .
H32 H 0.3516 0.1546 0.5736 0.045 Uiso 1 1 calc R U . . .
N4 N 0.31144(5) 0.30494(13) 0.60976(5) 0.0279(3) Uani 1 1 d . . . . .
C5 C 0.31384(7) 0.19871(16) 0.65541(7) 0.0319(3) Uani 1 1 d . . . . .
H51 H 0.2969 0.1088 0.6401 0.038 Uiso 1 1 calc R U . . .
H52 H 0.2941 0.2349 0.6836 0.038 Uiso 1 1 calc R U . . .
C6 C 0.37166(7) 0.17123(17) 0.68259(8) 0.0362(4) Uani 1 1 d . . . . .
H61 H 0.3730 0.1183 0.7179 0.043 Uiso 1 1 calc R U . . .
H62 H 0.3888 0.1119 0.6575 0.043 Uiso 1 1 calc R U . . .
N7 N 0.40164(5) 0.30843(15) 0.69441(6) 0.0301(3) Uani 1 1 d . . . . .
C8 C 0.45474(7) 0.29994(19) 0.67792(8) 0.0362(4) Uani 1 1 d . . . . .
H81 H 0.4736 0.2139 0.6947 0.043 Uiso 1 1 calc R U . . .
H82 H 0.4762 0.3840 0.6927 0.043 Uiso 1 1 calc R U . . .
C9 C 0.44980(8) 0.29414(19) 0.61486(8) 0.0380(4) Uani 1 1 d . . . . .
H91 H 0.4853 0.3098 0.6054 0.046 Uiso 1 1 calc R U . . .
H92 H 0.4374 0.1983 0.6014 0.046 Uiso 1 1 calc R U . . .
C10 C 0.43829(7) 0.53269(17) 0.57244(7) 0.0313(3) Uani 1 1 d . . . . .
H101 H 0.4138 0.5862 0.5434 0.038 Uiso 1 1 calc R U . . .
H102 H 0.4706 0.5087 0.5576 0.038 Uiso 1 1 calc R U . . .
P1 P 0.45661(2) 0.64312(4) 0.63531(2) 0.02239(9) Uani 1 1 d . . . . .
O11 O 0.41036(4) 0.62602(11) 0.66618(4) 0.0237(2) Uani 1 1 d . . . . .
O12 O 0.51106(4) 0.61022(13) 0.66702(5) 0.0326(3) Uani 1 1 d . . . . .
C11 C 0.45402(6) 0.82740(17) 0.61236(6) 0.0269(3) Uani 1 1 d . . . . .
H111 H 0.4184 0.8454 0.5892 0.032 Uiso 1 1 calc R U . . .
H112 H 0.4576 0.8893 0.6457 0.032 Uiso 1 1 calc R U . . .
C12 C 0.49527(8) 0.8707(2) 0.57980(8) 0.0419(4) Uani 1 1 d . . . . .
F121 F 0.49572(7) 0.78599(15) 0.53611(6) 0.0727(5) Uani 1 1 d . . . . .
F122 F 0.54431(5) 0.8706(2) 0.61044(8) 0.0820(5) Uani 1 1 d . . . . .
F123 F 0.48681(6) 1.00192(13) 0.55910(6) 0.0601(4) Uani 1 1 d . . . . .
C20 C 0.25600(7) 0.35867(17) 0.59224(7) 0.0319(3) Uani 1 1 d . . . . .
H201 H 0.2390 0.3680 0.6252 0.038 Uiso 1 1 calc R U . . .
H202 H 0.2348 0.2909 0.5659 0.038 Uiso 1 1 calc R U . . .
P2 P 0.25798(2) 0.53185(4) 0.55864(2) 0.02670(9) Uani 1 1 d . . . . .
O21 O 0.30959(4) 0.59537(11) 0.59141(5) 0.0291(2) Uani 1 1 d . . . . .
O22 O 0.25125(5) 0.52171(13) 0.49708(5) 0.0349(3) Uani 1 1 d . . . . .
C21 C 0.20520(7) 0.63752(19) 0.57892(7) 0.0347(4) Uani 1 1 d . . . . .
H211 H 0.2095 0.6333 0.6200 0.042 Uiso 1 1 calc R U . . .
H212 H 0.2103 0.7378 0.5688 0.042 Uiso 1 1 calc R U . . .
C22 C 0.14948(7) 0.5958(2) 0.55422(8) 0.0433(4) Uani 1 1 d . . . . .
F221 F 0.14118(6) 0.45637(17) 0.55748(9) 0.0809(5) Uani 1 1 d . . . . .
F222 F 0.13590(5) 0.6316(3) 0.50115(6) 0.0924(7) Uani 1 1 d . U . . .
F223 F 0.11361(5) 0.65766(19) 0.57956(6) 0.0695(4) Uani 1 1 d . . . . .
C30 C 0.40853(7) 0.3485(2) 0.75377(7) 0.0366(4) Uani 1 1 d . . . . .
H301 H 0.4343 0.4280 0.7615 0.044 Uiso 0.670(2) 1 calc R U P A 1
H302 H 0.4234 0.2667 0.7772 0.044 Uiso 0.670(2) 1 calc R U P A 1
H303 H 0.4378 0.4186 0.7629 0.044 Uiso 0.330(2) 1 calc R U P A 2
H304 H 0.4183 0.2633 0.7774 0.044 Uiso 0.330(2) 1 calc R U P A 2
P3A P 0.34884(7) 0.39908(17) 0.77122(8) 0.0205(2) Uani 0.670(2) 1 d . . P A 1
P3B P 0.33858(15) 0.4356(3) 0.77069(17) 0.0246(6) Uani 0.330(2) 1 d . . P A 2
O31 O 0.32070(5) 0.50457(13) 0.72400(5) 0.0334(3) Uani 1 1 d . . . . .
O32A O 0.31653(16) 0.2747(4) 0.78423(19) 0.0295(6) Uani 0.670(2) 1 d . . P A 1
C31A C 0.37450(10) 0.4928(4) 0.83610(10) 0.0279(5) Uani 0.670(2) 1 d . . P A 1
H311 H 0.3925 0.4231 0.8638 0.033 Uiso 0.670(2) 1 calc R U P A 1
H312 H 0.4017 0.5618 0.8292 0.033 Uiso 0.670(2) 1 calc R U P A 1
C32A C 0.33404(10) 0.5704(3) 0.86092(10) 0.0311(5) Uani 0.670(2) 1 d . . P A 1
F321 F 0.30976(10) 0.6732(2) 0.82746(8) 0.0630(6) Uani 0.670(2) 1 d . . P A 1
F322 F 0.29531(9) 0.4879(2) 0.87228(11) 0.0552(6) Uani 0.670(2) 1 d . . P A 1
F323 F 0.35472(10) 0.6362(3) 0.90852(9) 0.0579(6) Uani 0.670(2) 1 d . . P A 1
O32B O 0.3057(3) 0.3168(7) 0.7881(4) 0.0309(14) Uani 0.330(2) 1 d . . P A 2
C31B C 0.3553(3) 0.5643(8) 0.8275(3) 0.0396(14) Uani 0.330(2) 1 d . . P A 2
H313 H 0.3846 0.6248 0.8196 0.048 Uiso 0.330(2) 1 calc R U P A 2
H314 H 0.3240 0.6268 0.8266 0.048 Uiso 0.330(2) 1 calc R U P A 2
C32B C 0.3708(4) 0.5104(8) 0.8834(3) 0.0572(18) Uani 0.330(2) 1 d . U P A 2
F324 F 0.4089(2) 0.4078(6) 0.88754(18) 0.0799(16) Uani 0.330(2) 1 d . U P A 2
F325 F 0.3320(3) 0.4539(6) 0.9049(2) 0.0800(18) Uani 0.330(2) 1 d . U P A 2
F326 F 0.3929(3) 0.6125(7) 0.9195(2) 0.095(2) Uani 0.330(2) 1 d . U P A 2
N1A N 0.29461(8) 0.7981(2) 0.70832(8) 0.0418(4) Uani 1 1 d . . . . .
H1A H 0.3119(9) 0.853(3) 0.7340(11) 0.047(6) Uiso 1 1 d . . . . .
H2A H 0.3062(11) 0.711(3) 0.7122(11) 0.066(8) Uiso 1 1 d . . . . .
H3A H 0.2581(12) 0.794(3) 0.7086(11) 0.065(8) Uiso 1 1 d . . . . .
H4A H 0.3007(10) 0.832(3) 0.6755(11) 0.053(7) Uiso 1 1 d . . . . .
O1W O 0.31607(5) 0.88451(14) 0.60086(5) 0.0321(3) Uani 1 1 d . . . . .
H11W H 0.3180(9) 0.803(3) 0.5937(10) 0.046(6) Uiso 1 1 d . . . . .
H12W H 0.2974(10) 0.913(3) 0.5760(11) 0.051(7) Uiso 1 1 d . . . . .
O2W O 0.57779(5) 0.79495(15) 0.73742(6) 0.0382(3) Uani 1 1 d . . . . .
H21W H 0.5590(10) 0.740(3) 0.7158(10) 0.044(6) Uiso 1 1 d . . . . .
H22W H 0.5823(10) 0.743(3) 0.7659(12) 0.057(7) Uiso 1 1 d . . . . .
O3W O 0.5000 1.0011(2) 0.7500 0.0527(6) Uani 1 2 d S T P . .
H31W H 0.4752(11) 0.951(3) 0.7503(14) 0.075(10) Uiso 1 1 d . . . . .
O4W O 0.33477(10) -0.0156(2) 0.79772(9) 0.0479(6) Uani 0.670(2) 1 d . . P A 1
H41W H 0.3323 0.0798 0.7952 0.057 Uiso 0.670(2) 1 d R U P A 1
H42W H 0.3705 -0.0417 0.8062 0.057 Uiso 0.670(2) 1 d R U P A 1
O4V O 0.29225(16) 0.0167(4) 0.78675(16) 0.0350(9) Uani 0.330(2) 1 d . . P A 2
H41V H 0.2960 0.1096 0.7898 0.042 Uiso 0.330(2) 1 d R U P A 2
H42V H 0.3089 -0.0294 0.8175 0.042 Uiso 0.330(2) 1 d R U P A 2
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'
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
O11 Cu1 O21 91.97(4) . . ?
O11 Cu1 N4 169.93(5) . . ?
O21 Cu1 N4 86.39(5) . . ?
O11 Cu1 N7 97.26(5) . . ?
O21 Cu1 N7 170.69(5) . . ?
N4 Cu1 N7 84.32(5) . . ?
O11 Cu1 N1 85.50(5) . . ?
O21 Cu1 N1 98.16(5) . . ?
N4 Cu1 N1 84.91(5) . . ?
N7 Cu1 N1 81.46(5) . . ?
O11 Cu1 O31 91.68(4) . . ?
O21 Cu1 O31 98.22(5) . . ?
N4 Cu1 O31 98.38(5) . . ?
N7 Cu1 O31 82.74(5) . . ?
N1 Cu1 O31 163.46(5) . . ?
C10 N1 C2 114.57(13) . . ?
C10 N1 C9 113.73(14) . . ?
C2 N1 C9 113.84(14) . . ?
C10 N1 Cu1 105.41(9) . . ?
C2 N1 Cu1 99.56(10) . . ?
C9 N1 Cu1 108.12(10) . . ?
N1 C2 C3 111.16(14) . . ?
N1 C2 H21 109.4 . . ?
C3 C2 H21 109.4 . . ?
N1 C2 H22 109.4 . . ?
C3 C2 H22 109.4 . . ?
H21 C2 H22 108.0 . . ?
N4 C3 C2 114.34(13) . . ?
N4 C3 H31 108.7 . . ?
C2 C3 H31 108.7 . . ?
N4 C3 H32 108.7 . . ?
C2 C3 H32 108.7 . . ?
H31 C3 H32 107.6 . . ?
C20 N4 C5 110.04(13) . . ?
C20 N4 C3 112.30(13) . . ?
C5 N4 C3 111.50(13) . . ?
C20 N4 Cu1 108.47(9) . . ?
C5 N4 Cu1 105.20(9) . . ?
C3 N4 Cu1 109.04(10) . . ?
N4 C5 C6 109.70(14) . . ?
N4 C5 H51 109.7 . . ?
C6 C5 H51 109.7 . . ?
N4 C5 H52 109.7 . . ?
C6 C5 H52 109.7 . . ?
H51 C5 H52 108.2 . . ?
N7 C6 C5 110.85(13) . . ?
N7 C6 H61 109.5 . . ?
C5 C6 H61 109.5 . . ?
N7 C6 H62 109.5 . . ?
C5 C6 H62 109.5 . . ?
H61 C6 H62 108.1 . . ?
C30 N7 C8 109.64(13) . . ?
C30 N7 C6 111.63(13) . . ?
C8 N7 C6 111.13(14) . . ?
C30 N7 Cu1 109.77(11) . . ?
C8 N7 Cu1 106.41(10) . . ?
C6 N7 Cu1 108.12(9) . . ?
N7 C8 C9 111.88(13) . . ?
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 112.23(14) . . ?
N1 C9 H91 109.2 . . ?
C8 C9 H91 109.2 . . ?
N1 C9 H92 109.2 . . ?
C8 C9 H92 109.2 . . ?
H91 C9 H92 107.9 . . ?
N1 C10 P1 109.81(11) . . ?
N1 C10 H101 109.7 . . ?
P1 C10 H101 109.7 . . ?
N1 C10 H102 109.7 . . ?
P1 C10 H102 109.7 . . ?
H101 C10 H102 108.2 . . ?
O12 P1 O11 117.15(6) . . ?
O12 P1 C11 109.46(7) . . ?
O11 P1 C11 105.45(7) . . ?
O12 P1 C10 112.32(8) . . ?
O11 P1 C10 104.80(7) . . ?
C11 P1 C10 106.99(7) . . ?
P1 O11 Cu1 118.96(6) . . ?
C12 C11 P1 115.83(12) . . ?
C12 C11 H111 108.3 . . ?
P1 C11 H111 108.3 . . ?
C12 C11 H112 108.3 . . ?
P1 C11 H112 108.3 . . ?
H111 C11 H112 107.4 . . ?
F122 C12 F121 107.32(19) . . ?
F122 C12 F123 106.26(18) . . ?
F121 C12 F123 105.93(16) . . ?
F122 C12 C11 112.69(16) . . ?
F121 C12 C11 112.26(17) . . ?
F123 C12 C11 111.92(16) . . ?
N4 C20 P2 108.92(11) . . ?
N4 C20 H201 109.9 . . ?
P2 C20 H201 109.9 . . ?
N4 C20 H202 109.9 . . ?
P2 C20 H202 109.9 . . ?
H201 C20 H202 108.3 . . ?
O22 P2 O21 118.45(8) . . ?
O22 P2 C21 111.31(8) . . ?
O21 P2 C21 104.80(7) . . ?
O22 P2 C20 112.95(8) . . ?
O21 P2 C20 102.04(6) . . ?
C21 P2 C20 106.15(9) . . ?
P2 O21 Cu1 118.32(6) . . ?
C22 C21 P2 116.63(14) . . ?
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 107.1(2) . . ?
F222 C22 F223 105.67(17) . . ?
F221 C22 F223 105.62(18) . . ?
F222 C22 C21 112.45(17) . . ?
F221 C22 C21 112.67(17) . . ?
F223 C22 C21 112.77(17) . . ?
N7 C30 P3A 111.59(13) . . ?
N7 C30 P3B 110.53(16) . . ?
N7 C30 H301 109.3 . . ?
P3A C30 H301 109.3 . . ?
N7 C30 H302 109.3 . . ?
P3A C30 H302 109.3 . . ?
H301 C30 H302 108.0 . . ?
N7 C30 H303 109.5 . . ?
P3B C30 H303 109.5 . . ?
N7 C30 H304 109.5 . . ?
P3B C30 H304 109.5 . . ?
H303 C30 H304 108.1 . . ?
O32A P3A O31 116.7(2) . . ?
O32A P3A C30 112.70(14) . . ?
O31 P3A C30 106.97(13) . . ?
O32A P3A C31A 108.3(2) . . ?
O31 P3A C31A 111.57(14) . . ?
C30 P3A C31A 99.21(14) . . ?
O31 P3B O32B 119.3(4) . . ?
O31 P3B C31B 108.9(3) . . ?
O32B P3B C31B 109.7(4) . . ?
O31 P3B C30 101.0(2) . . ?
O32B P3B C30 108.2(3) . . ?
C31B P3B C30 109.1(3) . . ?
P3B O31 Cu1 121.11(16) . . ?
P3A O31 Cu1 108.13(9) . . ?
C32A C31A P3A 115.42(19) . . ?
C32A C31A H311 108.4 . . ?
P3A C31A H311 108.4 . . ?
C32A C31A H312 108.4 . . ?
P3A C31A H312 108.4 . . ?
H311 C31A H312 107.5 . . ?
F322 C32A F323 106.0(2) . . ?
F322 C32A F321 105.8(2) . . ?
F323 C32A F321 104.9(2) . . ?
F322 C32A C31A 113.9(2) . . ?
F323 C32A C31A 113.1(2) . . ?
F321 C32A C31A 112.5(2) . . ?
C32B C31B P3B 117.9(6) . . ?
C32B C31B H313 107.8 . . ?
P3B C31B H313 107.8 . . ?
C32B C31B H314 107.8 . . ?
P3B C31B H314 107.8 . . ?
H313 C31B H314 107.2 . . ?
F325 C32B F326 106.0(6) . . ?
F325 C32B F324 105.5(7) . . ?
F326 C32B F324 104.6(7) . . ?
F325 C32B C31B 115.3(7) . . ?
F326 C32B C31B 112.0(6) . . ?
F324 C32B C31B 112.7(6) . . ?
H1A N1A H2A 111(2) . . ?
H1A N1A H3A 113(2) . . ?
H2A N1A H3A 106(2) . . ?
H1A N1A H4A 106(2) . . ?
H2A N1A H4A 108(2) . . ?
H3A N1A H4A 111(2) . . ?
H11W O1W H12W 103(3) . . ?
H21W O2W H22W 98(2) . . ?
H41W O4W H42W 109.3 . . ?
H41V O4V H42V 112.4 . . ?
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 O11 1.9894(10) . ?
Cu1 O21 2.0056(10) . ?
Cu1 N4 2.0353(13) . ?
Cu1 N7 2.1160(13) . ?
Cu1 N1 2.2510(14) . ?
Cu1 O31 2.3597(12) . ?
N1 C10 1.467(2) . ?
N1 C2 1.474(2) . ?
N1 C9 1.476(2) . ?
C2 C3 1.529(3) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 N4 1.501(2) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
N4 C20 1.489(2) . ?
N4 C5 1.489(2) . ?
C5 C6 1.522(2) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 N7 1.500(2) . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
N7 C30 1.475(2) . ?
N7 C8 1.491(2) . ?
C8 C9 1.522(3) . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
C10 P1 1.8384(17) . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
P1 O12 1.4901(11) . ?
P1 O11 1.5286(11) . ?
P1 C11 1.8183(16) . ?
C11 C12 1.495(2) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 F122 1.332(3) . ?
C12 F121 1.333(2) . ?
C12 F123 1.335(2) . ?
C20 P2 1.8284(17) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
P2 O22 1.4834(13) . ?
P2 O21 1.5278(11) . ?
P2 C21 1.8197(18) . ?
C21 C22 1.490(2) . ?
C21 H211 0.9900 . ?
C21 H212 0.9900 . ?
C22 F222 1.320(2) . ?
C22 F221 1.333(3) . ?
C22 F223 1.334(2) . ?
C30 P3A 1.729(3) . ?
C30 P3B 2.080(4) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C30 H303 0.9900 . ?
C30 H304 0.9900 . ?
P3A O32A 1.501(5) . ?
P3A O31 1.585(2) . ?
P3A C31A 1.822(3) . ?
P3B O31 1.315(4) . ?
P3B O32B 1.508(9) . ?
P3B C31B 1.829(7) . ?
C31A C32A 1.487(4) . ?
C31A H311 0.9900 . ?
C31A H312 0.9900 . ?
C32A F322 1.328(3) . ?
C32A F323 1.334(3) . ?
C32A F321 1.339(3) . ?
C31B C32B 1.438(11) . ?
C31B H313 0.9900 . ?
C31B H314 0.9900 . ?
C32B F325 1.323(8) . ?
C32B F326 1.352(8) . ?
C32B F324 1.360(10) . ?
N1A H1A 0.87(3) . ?
N1A H2A 0.87(3) . ?
N1A H3A 0.94(3) . ?
N1A H4A 0.90(3) . ?
O1W H11W 0.79(3) . ?
O1W H12W 0.75(3) . ?
O2W H21W 0.82(3) . ?
O2W H22W 0.84(3) . ?
O3W H31W 0.79(3) . ?
O4W H41W 0.9011 . ?
O4W H42W 0.9312 . ?
O4V H41V 0.8799 . ?
O4V H42V 0.9008 . ?
