#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/75/7127561.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_7127561
loop_
_publ_author_name
'Serpell, Christopher J.'
'Park, Ah Young'
'Robinson, Carol V.'
'Beer, Paul D.'
_publ_section_title
;
 Imidazolium-based catenane host for bromide recognition in aqueous media.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              101
_journal_page_last               104
_journal_paper_doi               10.1039/d0cc06299e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C29 H34 N4 O4, F6 P, Cl'
_chemical_formula_sum            'C29 H34 Cl F6 N4 O4 P'
_chemical_formula_weight         683.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-02-16
_audit_creation_method           CRYSTALS_ver_12.86
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.599(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.115(2)
_cell_length_b                   8.2941(8)
_cell_length_c                   17.1145(16)
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3133.0(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17197
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         5.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1718
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1707
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -9
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                3212
_reflns_number_total             5220
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.01
_oxford_diffrn_Wilson_scale      4.48
_oxford_refine_ls_r_factor_ref   0.0987
_oxford_refine_ls_scale          0.5069(13)
_oxford_reflns_number_all        4168
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 001CJS09
_cod_data_source_file            d0cc06299e2.cif
_cod_data_source_block           4PF6Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127560--7127562.cif.
;
_cod_original_cell_volume        3133.1(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7127561
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cl1 Cl 0.12368(7) 0.62455(19) 0.44660(9) 0.0463 1.0000 Uani . . . . . . .
P2 P 0.10786(7) 0.1717(2) 0.65448(10) 0.0417 1.0000 Uani . . . . . . .
F3 F 0.06776(17) 0.0697(4) 0.7118(2) 0.0587 1.0000 Uani . . . . . . .
F4 F 0.11070(16) 0.0168(4) 0.5990(2) 0.0547 1.0000 Uani . . . . . . .
F5 F 0.1470(2) 0.2720(5) 0.5980(3) 0.0740 1.0000 Uani . . . . . . .
F6 F 0.04742(17) 0.2285(5) 0.6072(2) 0.0621 1.0000 Uani . . . . . . .
F7 F 0.10339(19) 0.3237(4) 0.7114(2) 0.0644 1.0000 Uani . . . . . . .
F8 F 0.16670(16) 0.1118(5) 0.7036(2) 0.0617 1.0000 Uani . . . . . . .
O9 O 0.31987(18) 0.1245(5) 0.2797(2) 0.0483 1.0000 Uani . . . . . . .
C10 C 0.2954(3) 0.2294(8) 0.2187(4) 0.0449 1.0000 Uani . . . . . . .
C11 C 0.3441(3) 0.2606(9) 0.1645(4) 0.0504 1.0000 Uani . . . . . . .
O12 O 0.39227(18) 0.3454(5) 0.2051(2) 0.0473 1.0000 Uani . . . . . . .
C13 C 0.4423(3) 0.3705(9) 0.1569(4) 0.0573 1.0000 Uani . . . . . . .
C14 C 0.4892(3) 0.4625(11) 0.2012(5) 0.0711 1.0000 Uani . . . . . . .
C15 C 0.5450(4) 0.4221(13) 0.2109(5) 0.0930 1.0000 Uani . . . . . . .
C16 C 0.2832(3) 0.0885(7) 0.3396(4) 0.0416 1.0000 Uani . . . . . . .
C17 C 0.2225(3) 0.1270(7) 0.3389(3) 0.0372 1.0000 Uani . . . . . . .
C18 C 0.1910(3) 0.0830(7) 0.4028(3) 0.0378 1.0000 Uani . . . . . . .
N19 N 0.1274(2) 0.1237(6) 0.4031(3) 0.0355 1.0000 Uani . . . . . . .
C20 C 0.0809(3) 0.0252(8) 0.4236(3) 0.0394 1.0000 Uani . . . . . . .
C21 C 0.0299(3) 0.1098(7) 0.4162(3) 0.0395 1.0000 Uani . . . . . . .
N22 N 0.0445(2) 0.2615(6) 0.3895(3) 0.0374 1.0000 Uani . . . . . . .
C23 C 0.1038(3) 0.2676(7) 0.3828(4) 0.0404 1.0000 Uani . . . . . . .
C24 C 0.0033(3) 0.3973(8) 0.3799(4) 0.0440 1.0000 Uani . . . . . . .
N25 N -0.0516(2) 0.3517(6) 0.3339(3) 0.0365 1.0000 Uani . . . . . . .
C26 C -0.0579(3) 0.3170(8) 0.2543(3) 0.0427 1.0000 Uani . . . . . . .
C27 C -0.1165(3) 0.2917(7) 0.2377(3) 0.0401 1.0000 Uani . . . . . . .
N28 N -0.1466(2) 0.3086(6) 0.3057(3) 0.0360 1.0000 Uani . . . . . . .
C29 C -0.1055(3) 0.3453(7) 0.3634(4) 0.0363 1.0000 Uani . . . . . . .
C30 C -0.2100(3) 0.2905(7) 0.3134(3) 0.0361 1.0000 Uani . . . . . . .
C31 C -0.2445(3) 0.2051(7) 0.2592(4) 0.0431 1.0000 Uani . . . . . . .
C32 C -0.3060(3) 0.1868(8) 0.2686(4) 0.0465 1.0000 Uani . . . . . . .
C33 C -0.3320(3) 0.2536(7) 0.3319(4) 0.0439 1.0000 Uani . . . . . . .
C34 C -0.2961(3) 0.3419(7) 0.3864(3) 0.0364 1.0000 Uani . . . . . . .
C35 C -0.2351(3) 0.3610(7) 0.3782(3) 0.0387 1.0000 Uani . . . . . . .
O36 O -0.32597(18) 0.4021(5) 0.4477(2) 0.0459 1.0000 Uani . . . . . . .
C37 C -0.2931(3) 0.4957(8) 0.5067(3) 0.0449 1.0000 Uani . . . . . . .
C38 C -0.3367(3) 0.5329(8) 0.5675(4) 0.0502 1.0000 Uani . . . . . . .
O39 O -0.38343(19) 0.6332(6) 0.5346(2) 0.0503 1.0000 Uani . . . . . . .
C40 C -0.4311(3) 0.6552(9) 0.5856(4) 0.0532 1.0000 Uani . . . . . . .
C41 C -0.4769(3) 0.7632(9) 0.5471(4) 0.0575 1.0000 Uani . . . . . . .
C42 C -0.5338(3) 0.7239(10) 0.5307(4) 0.0680 1.0000 Uani . . . . . . .
C43 C 0.2170(3) -0.0003(7) 0.4644(4) 0.0425 1.0000 Uani . . . . . . .
C44 C 0.2777(3) -0.0397(8) 0.4632(4) 0.0511 1.0000 Uani . . . . . . .
C45 C 0.3108(3) 0.0036(8) 0.4015(4) 0.0474 1.0000 Uani . . . . . . .
H101 H 0.2604 0.1780 0.1905 0.0559 1.0000 Uiso R . . . . . .
H102 H 0.2829 0.3317 0.2412 0.0560 1.0000 Uiso R . . . . . .
H111 H 0.3591 0.1570 0.1460 0.0641 1.0000 Uiso R . . . . . .
H112 H 0.3285 0.3259 0.1198 0.0642 1.0000 Uiso R . . . . . .
H131 H 0.4597 0.2665 0.1424 0.0732 1.0000 Uiso R . . . . . .
H132 H 0.4279 0.4291 0.1090 0.0734 1.0000 Uiso R . . . . . .
H141 H 0.4777 0.5574 0.2258 0.0934 1.0000 Uiso R . . . . . .
H151 H 0.5728 0.4847 0.2405 0.1192 1.0000 Uiso R . . . . . .
H152 H 0.5570 0.3279 0.1870 0.1194 1.0000 Uiso R . . . . . .
H171 H 0.2028 0.1818 0.2963 0.0493 1.0000 Uiso R . . . . . .
H201 H 0.0852 -0.0816 0.4399 0.0540 1.0000 Uiso R . . . . . .
H211 H -0.0095 0.0752 0.4261 0.0502 1.0000 Uiso R . . . . . .
H231 H 0.1256 0.3576 0.3668 0.0523 1.0000 Uiso R . . . . . .
H241 H -0.0078 0.4334 0.4313 0.0551 1.0000 Uiso R . . . . . .
H242 H 0.0233 0.4844 0.3531 0.0551 1.0000 Uiso R . . . . . .
H261 H -0.0267 0.3127 0.2194 0.0544 1.0000 Uiso R . . . . . .
H271 H -0.1348 0.2674 0.1882 0.0520 1.0000 Uiso R . . . . . .
H291 H -0.1132 0.3643 0.4161 0.0464 1.0000 Uiso R . . . . . .
H311 H -0.2268 0.1604 0.2155 0.0543 1.0000 Uiso R . . . . . .
H321 H -0.3304 0.1290 0.2316 0.0584 1.0000 Uiso R . . . . . .
H331 H -0.3738 0.2401 0.3386 0.0540 1.0000 Uiso R . . . . . .
H351 H -0.2106 0.4202 0.4151 0.0512 1.0000 Uiso R . . . . . .
H371 H -0.2583 0.4346 0.5293 0.0601 1.0000 Uiso R . . . . . .
H372 H -0.2792 0.5955 0.4835 0.0601 1.0000 Uiso R . . . . . .
H381 H -0.3544 0.4318 0.5855 0.0641 1.0000 Uiso R . . . . . .
H382 H -0.3152 0.5877 0.6120 0.0642 1.0000 Uiso R . . . . . .
H401 H -0.4500 0.5512 0.5965 0.0673 1.0000 Uiso R . . . . . .
H402 H -0.4145 0.7019 0.6357 0.0672 1.0000 Uiso R . . . . . .
H411 H -0.4643 0.8668 0.5329 0.0753 1.0000 Uiso R . . . . . .
H421 H -0.5468 0.6213 0.5448 0.0874 1.0000 Uiso R . . . . . .
H422 H -0.5609 0.7964 0.5053 0.0873 1.0000 Uiso R . . . . . .
H431 H 0.1940 -0.0291 0.5064 0.0545 1.0000 Uiso R . . . . . .
H441 H 0.2967 -0.0964 0.5053 0.0642 1.0000 Uiso R . . . . . .
H451 H 0.3525 -0.0217 0.4015 0.0591 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F3 . P2 . F4 . 89.0(2) yes
F3 . P2 . F5 . 179.8(3) yes
F4 . P2 . F5 . 91.0(2) yes
F3 . P2 . F6 . 89.3(2) yes
F4 . P2 . F6 . 89.9(2) yes
F5 . P2 . F6 . 90.5(2) yes
F3 . P2 . F7 . 89.2(2) yes
F4 . P2 . F7 . 178.2(2) yes
F5 . P2 . F7 . 90.8(2) yes
F6 . P2 . F7 . 89.7(2) yes
F3 . P2 . F8 . 88.7(2) yes
F4 . P2 . F8 . 90.1(2) yes
F5 . P2 . F8 . 91.5(2) yes
F6 . P2 . F8 . 178.0(2) yes
F7 . P2 . F8 . 90.3(2) yes
C10 . O9 . C16 . 117.3(4) yes
O9 . C10 . C11 . 107.7(5) yes
O9 . C10 . H101 . 110.0 no
C11 . C10 . H101 . 110.4 no
O9 . C10 . H102 . 110.0 no
C11 . C10 . H102 . 109.2 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . O12 . 109.3(5) yes
C10 . C11 . H111 . 108.7 no
O12 . C11 . H111 . 109.5 no
C10 . C11 . H112 . 110.4 no
O12 . C11 . H112 . 108.9 no
H111 . C11 . H112 . 110.0 no
C11 . O12 . C13 . 111.8(5) yes
O12 . C13 . C14 . 109.0(6) yes
O12 . C13 . H131 . 110.3 no
C14 . C13 . H131 . 108.2 no
O12 . C13 . H132 . 109.2 no
C14 . C13 . H132 . 110.7 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . C15 . 125.3(9) yes
C13 . C14 . H141 . 117.9 no
C15 . C14 . H141 . 116.8 no
C14 . C15 . H151 . 121.6 no
C14 . C15 . H152 . 117.6 no
H151 . C15 . H152 . 120.8 no
O9 . C16 . C17 . 124.1(5) yes
O9 . C16 . C45 . 115.3(5) yes
C17 . C16 . C45 . 120.6(6) yes
C16 . C17 . C18 . 118.1(5) yes
C16 . C17 . H171 . 121.4 no
C18 . C17 . H171 . 120.5 no
C17 . C18 . N19 . 118.7(5) yes
C17 . C18 . C43 . 122.5(6) yes
N19 . C18 . C43 . 118.8(5) yes
C18 . N19 . C20 . 127.2(5) yes
C18 . N19 . C23 . 124.8(5) yes
C20 . N19 . C23 . 108.1(5) yes
N19 . C20 . C21 . 107.8(5) yes
N19 . C20 . H201 . 125.4 no
C21 . C20 . H201 . 126.8 no
C20 . C21 . N22 . 107.2(5) yes
C20 . C21 . H211 . 127.7 no
N22 . C21 . H211 . 125.1 no
C21 . N22 . C23 . 108.5(5) yes
C21 . N22 . C24 . 125.8(5) yes
C23 . N22 . C24 . 125.3(5) yes
N19 . C23 . N22 . 108.4(5) yes
N19 . C23 . H231 . 125.8 no
N22 . C23 . H231 . 125.8 no
N22 . C24 . N25 . 110.9(5) yes
N22 . C24 . H241 . 109.1 no
N25 . C24 . H241 . 108.6 no
N22 . C24 . H242 . 109.2 no
N25 . C24 . H242 . 109.0 no
H241 . C24 . H242 . 110.1 no
C24 . N25 . C26 . 127.8(5) yes
C24 . N25 . C29 . 123.0(5) yes
C26 . N25 . C29 . 109.1(5) yes
N25 . C26 . C27 . 106.3(5) yes
N25 . C26 . H261 . 126.6 no
C27 . C26 . H261 . 127.1 no
C26 . C27 . N28 . 108.6(5) yes
C26 . C27 . H271 . 126.0 no
N28 . C27 . H271 . 125.4 no
C27 . N28 . C29 . 107.7(5) yes
C27 . N28 . C30 . 126.5(5) yes
C29 . N28 . C30 . 125.8(5) yes
N28 . C29 . N25 . 108.4(5) yes
N28 . C29 . H291 . 126.2 no
N25 . C29 . H291 . 125.4 no
N28 . C30 . C31 . 120.3(5) yes
N28 . C30 . C35 . 118.0(5) yes
C31 . C30 . C35 . 121.6(6) yes
C30 . C31 . C32 . 119.3(6) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 120.6 no
C31 . C32 . C33 . 120.6(6) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.1 no
C32 . C33 . C34 . 119.4(6) yes
C32 . C33 . H331 . 120.6 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 120.9(5) yes
C33 . C34 . O36 . 115.0(5) yes
C35 . C34 . O36 . 124.0(5) yes
C30 . C35 . C34 . 118.2(5) yes
C30 . C35 . H351 . 120.6 no
C34 . C35 . H351 . 121.2 no
C34 . O36 . C37 . 119.3(4) yes
O36 . C37 . C38 . 106.3(5) yes
O36 . C37 . H371 . 110.4 no
C38 . C37 . H371 . 110.9 no
O36 . C37 . H372 . 109.3 no
C38 . C37 . H372 . 110.0 no
H371 . C37 . H372 . 109.9 no
C37 . C38 . O39 . 109.3(5) yes
C37 . C38 . H381 . 109.2 no
O39 . C38 . H381 . 109.3 no
C37 . C38 . H382 . 109.5 no
O39 . C38 . H382 . 110.0 no
H381 . C38 . H382 . 109.6 no
C38 . O39 . C40 . 112.4(5) yes
O39 . C40 . C41 . 108.5(6) yes
O39 . C40 . H401 . 110.2 no
C41 . C40 . H401 . 109.1 no
O39 . C40 . H402 . 109.5 no
C41 . C40 . H402 . 110.9 no
H401 . C40 . H402 . 108.7 no
C40 . C41 . C42 . 124.6(7) yes
C40 . C41 . H411 . 117.5 no
C42 . C41 . H411 . 117.9 no
C41 . C42 . H421 . 118.5 no
C41 . C42 . H422 . 121.2 no
H421 . C42 . H422 . 120.4 no
C18 . C43 . C44 . 118.2(6) yes
C18 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 121.7 no
C43 . C44 . C45 . 121.1(6) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 119.3 no
C16 . C45 . C44 . 119.5(6) yes
C16 . C45 . H451 . 119.8 no
C44 . C45 . H451 . 120.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P2 . F3 . 1.605(4) yes
P2 . F4 . 1.601(4) yes
P2 . F5 . 1.575(4) yes
P2 . F6 . 1.590(4) yes
P2 . F7 . 1.600(4) yes
P2 . F8 . 1.584(4) yes
O9 . C10 . 1.439(7) yes
O9 . C16 . 1.380(7) yes
C10 . C11 . 1.487(8) yes
C10 . H101 . 0.984 no
C10 . H102 . 0.979 no
C11 . O12 . 1.421(7) yes
C11 . H111 . 0.981 no
C11 . H112 . 0.982 no
O12 . C13 . 1.436(7) yes
C13 . C14 . 1.462(10) yes
C13 . H131 . 0.983 no
C13 . H132 . 0.988 no
C14 . C15 . 1.279(10) yes
C14 . H141 . 0.935 no
C15 . H151 . 0.929 no
C15 . H152 . 0.929 no
C16 . C17 . 1.377(8) yes
C16 . C45 . 1.382(9) yes
C17 . C18 . 1.383(8) yes
C17 . H171 . 0.943 no
C18 . N19 . 1.446(7) yes
C18 . C43 . 1.359(8) yes
N19 . C20 . 1.375(7) yes
N19 . C23 . 1.339(7) yes
C20 . C21 . 1.329(8) yes
C20 . H201 . 0.932 no
C21 . N22 . 1.384(7) yes
C21 . H211 . 0.942 no
N22 . C23 . 1.324(7) yes
N22 . C24 . 1.452(7) yes
C23 . H231 . 0.939 no
C24 . N25 . 1.454(7) yes
C24 . H241 . 0.977 no
C24 . H242 . 0.975 no
N25 . C26 . 1.390(7) yes
N25 . C29 . 1.325(7) yes
C26 . C27 . 1.326(8) yes
C26 . H261 . 0.942 no
C27 . N28 . 1.385(7) yes
C27 . H271 . 0.937 no
N28 . C29 . 1.334(7) yes
N28 . C30 . 1.424(7) yes
C29 . H291 . 0.942 no
C30 . C31 . 1.362(8) yes
C30 . C35 . 1.399(8) yes
C31 . C32 . 1.386(8) yes
C31 . H311 . 0.941 no
C32 . C33 . 1.374(9) yes
C32 . H321 . 0.938 no
C33 . C34 . 1.394(8) yes
C33 . H331 . 0.947 no
C34 . C35 . 1.375(8) yes
C34 . O36 . 1.369(7) yes
C35 . H351 . 0.943 no
O36 . C37 . 1.435(7) yes
C37 . C38 . 1.495(8) yes
C37 . H371 . 0.979 no
C37 . H372 . 0.976 no
C38 . O39 . 1.416(7) yes
C38 . H381 . 0.983 no
C38 . H382 . 0.983 no
O39 . C40 . 1.422(7) yes
C40 . C41 . 1.478(9) yes
C40 . H401 . 0.982 no
C40 . H402 . 0.990 no
C41 . C42 . 1.312(9) yes
C41 . H411 . 0.940 no
C42 . H421 . 0.935 no
C42 . H422 . 0.937 no
C43 . C44 . 1.383(8) yes
C43 . H431 . 0.937 no
C44 . C45 . 1.370(9) yes
C44 . H441 . 0.937 no
C45 . H451 . 0.945 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352397
