#------------------------------------------------------------------------------
#$Date: 2023-07-05 02:11:22 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713402.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_7713402
loop_
_publ_author_name
'Koucký, Filip'
'Kotek, Jan'
'Císařová, Ivana'
'Havlíčková, Jana'
'Kubíček, Vojtěch'
'Hermann, Petr'
_publ_section_title
;
 Transition metal complexes of cyclam with two
 2,2,2-trifluoroethylphosphinate pendant arms as probes for ¹⁹F
 magnetic resonance imaging.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01420g
_journal_year                    2023
_chemical_formula_moiety         'C30 H44 F6 N4 O4 P2, 6(C2 H F3 O2), 2(H2 O)'
_chemical_formula_sum            'C42 H54 F24 N4 O18 P2'
_chemical_formula_weight         1420.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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
;
2023-05-10 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.019(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3608(4)
_cell_length_b                   11.3394(4)
_cell_length_c                   21.7985(8)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      77.1933
_cell_measurement_theta_min      3.5758
_cell_volume                     3055.37(18)
_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_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.604
_diffrn_reflns_theta_min         3.576
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.76
_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            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       bar
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1215P)²+3.8655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5214
_reflns_number_total             6464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01420g2.cif
_cod_data_source_block           pf2b2cam2tfa2
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713402
_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   0.659
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.45920(16) 0.61587(19) 0.40694(9) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.4149(2) 0.7086(2) 0.44623(12) 0.0285(5) Uani 1 1 d . . . . .
H21 H 0.4150 0.7839 0.4232 0.034 Uiso 1 1 calc R U . . .
H22 H 0.4627 0.7185 0.4823 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3007(2) 0.6840(2) 0.46842(13) 0.0308(5) Uani 1 1 d . . . . .
H31 H 0.2846 0.7373 0.5032 0.037 Uiso 1 1 calc R U . . .
H32 H 0.2495 0.7030 0.4350 0.037 Uiso 1 1 calc R U . . .
N4 N 0.28161(16) 0.55870(19) 0.48859(10) 0.0260(4) Uani 1 1 d . . . . .
H41 H 0.3020 0.5054 0.4539 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3497(2) 0.5262(2) 0.54330(12) 0.0282(5) Uani 1 1 d . . . . .
H51 H 0.3213 0.5670 0.5801 0.034 Uiso 1 1 calc R U . . .
H52 H 0.4248 0.5536 0.5365 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3503(2) 0.3939(2) 0.55480(13) 0.0317(6) Uani 1 1 d . . . . .
H61 H 0.2761 0.3673 0.5648 0.038 Uiso 1 1 calc R U . . .
H62 H 0.3736 0.3525 0.5170 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4259(2) 0.3616(3) 0.60717(12) 0.0313(6) Uani 1 1 d . . . . .
H71 H 0.4054 0.4076 0.6440 0.038 Uiso 1 1 calc R U . . .
H72 H 0.4166 0.2770 0.6170 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3970(2) 0.5970(2) 0.34989(12) 0.0314(5) Uani 1 1 d . . . . .
H101 H 0.4348 0.6329 0.3145 0.038 Uiso 1 1 calc R U . . .
H102 H 0.3241 0.6327 0.3533 0.038 Uiso 1 1 calc R U . . .
P1 P 0.38654(6) 0.43897(6) 0.34010(3) 0.0311(2) Uani 1 1 d . . . . .
O11 O 0.32406(14) 0.39304(17) 0.39465(9) 0.0328(4) Uani 1 1 d . . . . .
O12 O 0.49631(18) 0.3839(2) 0.33183(10) 0.0439(5) Uani 1 1 d . . . . .
C11 C 0.3087(4) 0.4218(4) 0.27004(19) 0.0692(12) Uani 1 1 d . . . . .
H111 H 0.2413 0.4685 0.2741 0.083 Uiso 1 1 calc R U . . .
H112 H 0.3507 0.4564 0.2358 0.083 Uiso 1 1 calc R U . . .
C12 C 0.2789(3) 0.3004(4) 0.25312(17) 0.0583(10) Uani 1 1 d . . . . .
F121 F 0.3591(3) 0.2244(3) 0.25358(18) 0.1116(12) Uani 1 1 d . . . . .
F122 F 0.2079(3) 0.2576(4) 0.29167(14) 0.1211(15) Uani 1 1 d . . . . .
F123 F 0.2368(3) 0.2919(3) 0.19709(12) 0.0963(10) Uani 1 1 d . . . . .
C20 C 0.16216(19) 0.5393(3) 0.50273(12) 0.0316(6) Uani 1 1 d . . . . .
H201 H 0.1516 0.4565 0.5159 0.038 Uiso 1 1 calc R U . . .
H202 H 0.1411 0.5908 0.5374 0.038 Uiso 1 1 calc R U . . .
C21 C 0.08864(19) 0.5642(2) 0.44901(12) 0.0300(5) Uani 1 1 d . . . . .
C22 C 0.0370(2) 0.6724(3) 0.44355(13) 0.0346(6) Uani 1 1 d . . . . .
H221 H 0.0485 0.7317 0.4736 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0318(2) 0.6942(3) 0.39399(15) 0.0419(7) Uani 1 1 d . . . . .
H231 H -0.0662 0.7688 0.3901 0.050 Uiso 1 1 calc R U . . .
C24 C -0.0500(2) 0.6073(3) 0.35052(14) 0.0436(7) Uani 1 1 d . . . . .
H241 H -0.0967 0.6221 0.3168 0.052 Uiso 1 1 calc R U . . .
C25 C 0.0003(2) 0.4989(3) 0.35650(14) 0.0421(7) Uani 1 1 d . . . . .
H251 H -0.0126 0.4389 0.3269 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0693(2) 0.4772(3) 0.40542(14) 0.0352(6) Uani 1 1 d . . . . .
H261 H 0.1035 0.4025 0.4092 0.042 Uiso 1 1 calc R U . . .
C1A C 0.2809(4) 0.1320(3) 0.4558(2) 0.0646(11) Uani 1 1 d . . . . .
O11A O 0.2266(2) 0.2199(2) 0.43738(12) 0.0518(6) Uani 1 1 d . . . . .
H11A H 0.2623 0.2952 0.4095 0.078 Uiso 1 1 d R U . . .
O12A O 0.3743(3) 0.1101(4) 0.4490(2) 0.1083(15) Uani 1 1 d . . . . .
C2A C 0.2138(7) 0.0465(4) 0.4947(3) 0.104(2) Uani 1 1 d . . . . .
F21A F 0.2140(6) 0.0832(4) 0.5525(2) 0.165(2) Uani 1 1 d . . . . .
F22A F 0.2477(7) -0.0550(3) 0.4940(3) 0.233(4) Uani 1 1 d . . . . .
F23A F 0.1141(5) 0.0455(7) 0.4806(4) 0.237(4) Uani 1 1 d . . . . .
C1B C 0.8157(3) 0.1671(3) 0.36338(18) 0.0560(9) Uani 1 1 d . . . . .
O11B O 0.7294(3) 0.1209(3) 0.34283(15) 0.0757(9) Uani 1 1 d . . . . .
H11B H 0.6571 0.1451 0.3753 0.113 Uiso 1 1 d R U . . .
O12B O 0.8250(3) 0.2348(3) 0.40405(16) 0.0841(10) Uani 1 1 d . . . . .
C2B C 0.9187(5) 0.1198(5) 0.3326(3) 0.0934(19) Uani 1 1 d . . . . .
F21B F 1.0049(11) 0.1731(17) 0.3494(9) 0.146(7) Uani 0.587(18) 1 d . . P A 1
F22B F 0.9126(6) 0.0131(6) 0.3205(7) 0.103(5) Uani 0.587(18) 1 d . . P A 1
F23B F 0.8973(18) 0.1602(17) 0.2682(7) 0.244(11) Uani 0.587(18) 1 d . . P A 1
F24B F 0.9576(11) 0.0228(12) 0.3699(8) 0.112(6) Uani 0.413(18) 1 d . . P A 2
F25B F 0.9164(9) 0.079(2) 0.2833(8) 0.135(8) Uani 0.413(18) 1 d . . P A 2
F26B F 0.9877(16) 0.1871(15) 0.3245(15) 0.148(11) Uani 0.413(18) 1 d . . P A 2
C1C C 0.7139(6) 0.4065(5) 0.2532(4) 0.0445(15) Uani 0.645(8) 1 d . . P B 3
O11C O 0.6155(4) 0.3770(5) 0.2376(2) 0.0581(14) Uani 0.645(8) 1 d . . P B 3
H11C H 0.5804 0.3866 0.2760 0.087 Uiso 1 1 d R U . . .
O12C O 0.7452(4) 0.4312(5) 0.30328(19) 0.0676(16) Uani 0.645(8) 1 d . . P B 3
C1D C 0.6655(12) 0.4102(10) 0.2202(6) 0.047(3) Uani 0.355(8) 1 d . . P B 4
O11D O 0.6772(8) 0.4101(8) 0.2778(5) 0.055(2) Uani 0.355(8) 1 d . . P B 4
O12D O 0.5863(7) 0.4041(12) 0.1902(4) 0.091(4) Uani 0.355(8) 1 d . . P B 4
C2C C 0.7859(4) 0.4097(5) 0.1950(2) 0.0737(14) Uani 1 1 d . . . . .
F21C F 0.7856(5) 0.3219(7) 0.1629(3) 0.087(2) Uani 0.645(8) 1 d . . P B 3
F22C F 0.7688(10) 0.5072(8) 0.1611(5) 0.171(4) Uani 0.645(8) 1 d . . P B 3
F23C F 0.8904(6) 0.4128(11) 0.2172(4) 0.129(4) Uani 0.645(8) 1 d . . P B 3
F21D F 0.8194(10) 0.2813(17) 0.2002(8) 0.148(7) Uani 0.355(8) 1 d . . P B 4
F22D F 0.7667(10) 0.413(2) 0.1373(6) 0.130(5) Uani 0.355(8) 1 d . . P B 4
F23D F 0.8493(10) 0.4773(11) 0.2114(7) 0.089(4) Uani 0.355(8) 1 d . . P B 4
O1W O 0.5637(2) 0.2007(3) 0.39812(14) 0.0689(8) Uani 1 1 d . . . . .
H11W H 0.5207 0.2436 0.3677 0.103 Uiso 1 1 d R U . . .
H12W H 0.5022 0.1331 0.4110 0.103 Uiso 1 1 d 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 0.0181 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
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
C2 N1 C7 111.0(2) . 3_666 ?
C2 N1 C10 113.7(2) . . ?
C7 N1 C10 110.5(2) 3_666 . ?
N1 C2 C3 113.8(2) . . ?
N1 C2 H21 108.8 . . ?
C3 C2 H21 108.8 . . ?
N1 C2 H22 108.8 . . ?
C3 C2 H22 108.8 . . ?
H21 C2 H22 107.7 . . ?
N4 C3 C2 114.4(2) . . ?
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 . . ?
C5 N4 C3 112.0(2) . . ?
C5 N4 C20 110.25(19) . . ?
C3 N4 C20 110.34(19) . . ?
C5 N4 H41 108.1 . . ?
C3 N4 H41 108.1 . . ?
C20 N4 H41 108.1 . . ?
N4 C5 C6 112.0(2) . . ?
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 . . ?
C7 C6 C5 111.4(2) . . ?
C7 C6 H61 109.4 . . ?
C5 C6 H61 109.4 . . ?
C7 C6 H62 109.4 . . ?
C5 C6 H62 109.4 . . ?
H61 C6 H62 108.0 . . ?
N1 C7 C6 113.2(2) 3_666 . ?
N1 C7 H71 108.9 3_666 . ?
C6 C7 H71 108.9 . . ?
N1 C7 H72 108.9 3_666 . ?
C6 C7 H72 108.9 . . ?
H71 C7 H72 107.8 . . ?
N1 C10 P1 106.27(17) . . ?
N1 C10 H101 110.5 . . ?
P1 C10 H101 110.5 . . ?
N1 C10 H102 110.5 . . ?
P1 C10 H102 110.5 . . ?
H101 C10 H102 108.7 . . ?
O12 P1 O11 114.37(12) . . ?
O12 P1 C10 111.15(13) . . ?
O11 P1 C10 106.56(12) . . ?
O12 P1 C11 109.4(2) . . ?
O11 P1 C11 110.74(19) . . ?
C10 P1 C11 104.06(16) . . ?
C12 C11 P1 116.3(3) . . ?
C12 C11 H111 108.2 . . ?
P1 C11 H111 108.2 . . ?
C12 C11 H112 108.2 . . ?
P1 C11 H112 108.2 . . ?
H111 C11 H112 107.4 . . ?
F122 C12 F121 105.0(4) . . ?
F122 C12 F123 107.4(3) . . ?
F121 C12 F123 104.8(3) . . ?
F122 C12 C11 110.7(4) . . ?
F121 C12 C11 115.1(4) . . ?
F123 C12 C11 113.3(4) . . ?
C21 C20 N4 113.5(2) . . ?
C21 C20 H201 108.9 . . ?
N4 C20 H201 108.9 . . ?
C21 C20 H202 108.9 . . ?
N4 C20 H202 108.9 . . ?
H201 C20 H202 107.7 . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 C20 120.6(3) . . ?
C26 C21 C20 120.1(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H221 119.9 . . ?
C23 C22 H221 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H231 120.0 . . ?
C22 C23 H231 120.0 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H241 120.2 . . ?
C23 C24 H241 120.2 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H251 119.8 . . ?
C26 C25 H251 119.8 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H261 119.8 . . ?
C21 C26 H261 119.8 . . ?
O12A C1A O11A 129.7(4) . . ?
O12A C1A C2A 117.5(5) . . ?
O11A C1A C2A 112.7(4) . . ?
C1A O11A H11A 123.7 . . ?
F22A C2A F23A 108.7(8) . . ?
F22A C2A F21A 107.9(6) . . ?
F23A C2A F21A 103.5(6) . . ?
F22A C2A C1A 113.7(5) . . ?
F23A C2A C1A 113.4(6) . . ?
F21A C2A C1A 109.0(6) . . ?
O12B C1B O11B 128.0(4) . . ?
O12B C1B C2B 118.4(4) . . ?
O11B C1B C2B 113.4(4) . . ?
C1B O11B H11B 109.3 . . ?
F26B C2B F25B 97.9(16) . . ?
F22B C2B F21B 124.9(11) . . ?
F26B C2B F24B 109.9(16) . . ?
F25B C2B F24B 103.0(14) . . ?
F22B C2B F23B 95.1(8) . . ?
F21B C2B F23B 105.7(12) . . ?
F26B C2B C1B 116.5(10) . . ?
F25B C2B C1B 121.3(9) . . ?
F22B C2B C1B 112.6(5) . . ?
F21B C2B C1B 113.6(9) . . ?
F24B C2B C1B 107.1(5) . . ?
F23B C2B C1B 99.0(8) . . ?
O12C C1C O11C 126.8(7) . . ?
O12C C1C C2C 124.0(6) . . ?
O11C C1C C2C 109.2(7) . . ?
C1C O11C H11C 99.7 . . ?
O12D C1D O11D 130.2(16) . . ?
O12D C1D C2C 125.9(11) . . ?
O11D C1D C2C 103.8(11) . . ?
C1D O11D H11C 81.7 . . ?
F23D C2C F22D 114.2(11) . . ?
F21C C2C F22C 110.9(7) . . ?
F21C C2C F23C 103.0(7) . . ?
F22C C2C F23C 108.5(8) . . ?
F23D C2C F21D 115.4(11) . . ?
F22D C2C F21D 98.9(11) . . ?
F21C C2C C1C 116.7(5) . . ?
F22C C2C C1C 112.2(5) . . ?
F23C C2C C1C 104.5(5) . . ?
F23D C2C C1D 121.8(8) . . ?
F22D C2C C1D 99.7(8) . . ?
F21D C2C C1D 103.5(7) . . ?
H11W O1W H12W 98.2 . . ?
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
N1 C2 1.463(3) . ?
N1 C7 1.475(3) 3_666 ?
N1 C10 1.478(3) . ?
C2 C3 1.517(3) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 N4 1.506(3) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
N4 C5 1.505(3) . ?
N4 C20 1.524(3) . ?
N4 H41 1.0000 . ?
C5 C6 1.522(4) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 C7 1.520(4) . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
C7 N1 1.475(3) 3_666 ?
C7 H71 0.9900 . ?
C7 H72 0.9900 . ?
C10 P1 1.809(3) . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
P1 O12 1.504(2) . ?
P1 O11 1.5107(19) . ?
P1 C11 1.815(4) . ?
C11 C12 1.472(6) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 F122 1.309(5) . ?
C12 F121 1.312(5) . ?
C12 F123 1.331(4) . ?
C20 C21 1.509(4) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 C22 1.388(4) . ?
C21 C26 1.391(4) . ?
C22 C23 1.397(4) . ?
C22 H221 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H231 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H241 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H251 0.9500 . ?
C26 H261 0.9500 . ?
C1A O12A 1.191(6) . ?
C1A O11A 1.267(5) . ?
C1A C2A 1.532(7) . ?
O11A H11A 1.1376 . ?
C2A F22A 1.225(6) . ?
C2A F23A 1.270(10) . ?
C2A F21A 1.326(8) . ?
C1B O12B 1.178(5) . ?
C1B O11B 1.270(5) . ?
C1B C2B 1.536(6) . ?
O11B H11B 1.1731 . ?
C2B F26B 1.159(14) . ?
C2B F25B 1.169(11) . ?
C2B F22B 1.240(8) . ?
C2B F21B 1.280(14) . ?
C2B F24B 1.450(11) . ?
C2B F23B 1.50(2) . ?
C1C O12C 1.192(9) . ?
C1C O11C 1.306(8) . ?
C1C C2C 1.549(9) . ?
O11C H11C 0.9475 . ?
C1D O12D 1.179(16) . ?
C1D O11D 1.263(15) . ?
C1D C2C 1.587(16) . ?
O11D H11C 1.2260 . ?
C2C F23D 1.154(10) . ?
C2C F21C 1.217(7) . ?
C2C F22D 1.280(14) . ?
C2C F22C 1.346(9) . ?
C2C F23C 1.380(9) . ?
C2C F21D 1.518(18) . ?
O1W H11W 0.9793 . ?
O1W H12W 1.1155 . ?
