#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:44:23 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131897.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_4131897
loop_
_publ_author_name
'Nijs, Thomas'
'Klein, Y. Maximilian'
'Mousavi, S. Fatemeh'
'Ahsan, Aisha'
'Nowakowska, Sylwia'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Jung, Thomas A.'
_publ_section_title
;
 The Different Faces of 4'-Pyrimidinyl-Functionalized
 4,2':6',4''-Terpyridines: Metal-Organic Assemblies from Solution and on
 Au(111) and Cu(111) Surface Platforms.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2933
_journal_page_last               2939
_journal_paper_doi               10.1021/jacs.7b12624
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C25 H28 Cu1 F3 N5 O6 S1'
_chemical_formula_sum            'C25 H28 Cu F3 N5 O6 S'
_chemical_formula_weight         647.13
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 93.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3589(2)
_cell_length_b                   19.2305(3)
_cell_length_c                   19.2279(4)
_cell_measurement_reflns_used    77482
_cell_measurement_temperature    123
_cell_measurement_theta_max      58
_cell_measurement_theta_min      3
_cell_volume                     2716.74(10)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50738
_diffrn_reflns_theta_full        52.800
_diffrn_reflns_theta_max         57.323
_diffrn_reflns_theta_min         2.830
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_voltage           70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.221
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0011079
_refine_ls_shift/su_mean         0.0000447
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 11.0 14.3 4.05 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1090
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1090
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4419
_reflns_number_total             5511
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0577
_oxford_refine_ls_scale          0.27589(18)
_oxford_reflns_number_all        5490
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            ja7b12624_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2716.74(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C25 H28 Cu1 F3 N5 O6 S1'
_cod_database_code               4131897
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Cu1 Cu 0.96864(7) 0.54854(2) 0.06074(2) 0.0303 1.0000 Uani .
N1 N 0.8921(4) 0.64864(12) 0.06459(14) 0.0334 1.0000 Uani .
N2 N 0.7344(4) 0.89074(12) 0.12866(13) 0.0287 1.0000 Uani .
N3 N 0.5819(4) 1.02388(12) 0.34071(13) 0.0321 1.0000 Uani .
N4 N 0.7172(5) 1.13789(14) -0.10273(15) 0.0440 1.0000 Uani .
N5 N 0.8315(5) 1.04427(15) -0.16749(15) 0.0469 1.0000 Uani .
O1 O 0.9492(3) 0.54512(10) -0.04044(11) 0.0334 1.0000 Uani .
O2 O 1.2607(4) 0.58587(13) 0.08881(13) 0.0443 1.0000 Uani D
C1 C 0.7724(5) 0.67538(16) 0.10705(17) 0.0355 1.0000 Uani .
C2 C 0.7326(5) 0.74579(16) 0.10935(17) 0.0343 1.0000 Uani .
C3 C 0.8180(5) 0.79053(15) 0.06447(16) 0.0308 1.0000 Uani .
C4 C 0.9392(5) 0.76294(15) 0.02012(17) 0.0350 1.0000 Uani .
C5 C 0.9762(5) 0.69218(16) 0.02208(17) 0.0358 1.0000 Uani .
C6 C 0.7785(4) 0.86652(15) 0.06668(16) 0.0296 1.0000 Uani .
C7 C 0.7874(4) 0.90850(16) 0.00789(16) 0.0305 1.0000 Uani .
C8 C 0.7526(4) 0.97991(15) 0.01311(16) 0.0264 1.0000 Uani .
C9 C 0.7095(4) 1.00511(15) 0.07831(15) 0.0282 1.0000 Uani .
C10 C 0.7018(4) 0.95951(15) 0.13431(16) 0.0281 1.0000 Uani .
C11 C 0.6572(4) 0.98240(15) 0.20511(16) 0.0297 1.0000 Uani .
C12 C 0.6934(5) 0.93887(16) 0.26246(16) 0.0344 1.0000 Uani .
C13 C 0.6552(5) 0.96051(16) 0.32824(17) 0.0347 1.0000 Uani .
C14 C 0.5455(5) 1.06523(15) 0.28563(17) 0.0331 1.0000 Uani .
C15 C 0.5807(5) 1.04741(15) 0.21823(17) 0.0317 1.0000 Uani .
C16 C 0.7610(4) 1.02649(15) -0.04838(16) 0.0284 1.0000 Uani .
C17 C 0.7088(5) 1.09615(17) -0.04769(18) 0.0374 1.0000 Uani .
C18 C 0.7795(6) 1.11117(18) -0.16055(19) 0.0457 1.0000 Uani .
C19 C 0.8232(5) 1.00414(17) -0.11128(17) 0.0396 1.0000 Uani .
C20 C 0.7979(10) 1.1568(2) -0.2227(2) 0.0848 1.0000 Uani .
C21 C 0.7619(11) 1.2287(3) -0.2161(3) 0.1060 1.0000 Uani .
C101 C 0.8179(5) 0.58098(17) -0.08355(18) 0.0389 1.0000 Uani .
C102 C 1.3911(6) 0.5790(3) 0.0375(2) 0.0621 1.0000 Uani .
H2 H 1.299(5) 0.570(2) 0.1250(15) 0.0665 1.0000 Uiso D
H11 H 0.7148 0.6453 0.1369 0.0418 1.0000 Uiso R
H21 H 0.6513 0.7618 0.1398 0.0407 1.0000 Uiso R
H41 H 0.9991 0.7902 -0.0105 0.0409 1.0000 Uiso R
H51 H 1.0624 0.6751 -0.0071 0.0418 1.0000 Uiso R
H71 H 0.8170 0.8901 -0.0347 0.0369 1.0000 Uiso R
H91 H 0.6847 1.0521 0.0855 0.0328 1.0000 Uiso R
H121 H 0.7442 0.8960 0.2563 0.0401 1.0000 Uiso R
H131 H 0.6797 0.9319 0.3663 0.0418 1.0000 Uiso R
H141 H 0.4918 1.1075 0.2936 0.0390 1.0000 Uiso R
H151 H 0.5528 1.0770 0.1813 0.0381 1.0000 Uiso R
H171 H 0.6654 1.1139 -0.0072 0.0449 1.0000 Uiso R
H191 H 0.8651 0.9582 -0.1156 0.0480 1.0000 Uiso R
H201 H 0.9199 1.1531 -0.2367 0.0987 1.0000 Uiso R
H202 H 0.7199 1.1387 -0.2593 0.0983 1.0000 Uiso R
H211 H 0.8272 1.2550 -0.2483 0.1537 1.0000 Uiso R
H212 H 0.7904 1.2449 -0.1699 0.1537 1.0000 Uiso R
H213 H 0.6361 1.2349 -0.2262 0.1542 1.0000 Uiso R
H1011 H 0.7816 0.5527 -0.1226 0.0577 1.0000 Uiso R
H1012 H 0.7117 0.5903 -0.0588 0.0579 1.0000 Uiso R
H1013 H 0.8637 0.6235 -0.1002 0.0579 1.0000 Uiso R
H1021 H 1.4910 0.5505 0.0542 0.0951 1.0000 Uiso R
H1022 H 1.4364 0.6242 0.0292 0.0953 1.0000 Uiso R
H1023 H 1.3308 0.5602 -0.0044 0.0951 1.0000 Uiso R
S1 S 0.74088(14) 0.73117(4) 0.35395(4) 0.0406 1.0000 Uani .
F1 F 1.0460(5) 0.79981(15) 0.37394(16) 0.0838 1.0000 Uani .
F2 F 1.0726(4) 0.68869(15) 0.38501(16) 0.0742 1.0000 Uani .
F3 F 0.9547(4) 0.74957(15) 0.46496(13) 0.0773 1.0000 Uani .
O4 O 0.7782(4) 0.72191(14) 0.28234(14) 0.0545 1.0000 Uani .
O5 O 0.6478(5) 0.79404(14) 0.37059(16) 0.0662 1.0000 Uani .
O6 O 0.6760(4) 0.66935(12) 0.38810(13) 0.0453 1.0000 Uani .
C104 C 0.9645(7) 0.7429(2) 0.3966(2) 0.0542 1.0000 Uani .
O3 O 0.9062(4) 0.95845(15) -0.28741(14) 0.0528 1.0000 Uani D
C103 C 0.9442(6) 0.8983(2) -0.2482(2) 0.0516 1.0000 Uani .
H3 H 0.873(6) 0.985(2) -0.257(2) 0.0809 1.0000 Uiso D
H1031 H 1.0504 0.9072 -0.2173 0.0769 1.0000 Uiso R
H1032 H 0.9691 0.8624 -0.2808 0.0766 1.0000 Uiso R
H1033 H 0.8407 0.8865 -0.2220 0.0770 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 0.0137 0.0067 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'
Cu -2.7983 3.6877 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0583 0.0400 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'
N 0.0241 0.0134 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 0.0389 0.0241 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'
S 0.2925 0.4296 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu1 2_765 Cu1 N3 3_645 128.53(7) yes
Cu1 2_765 Cu1 O1 2_765 38.45(6) yes
N3 3_645 Cu1 O1 2_765 92.67(9) yes
Cu1 2_765 Cu1 N1 . 132.13(8) yes
N3 3_645 Cu1 N1 . 97.14(10) yes
O1 2_765 Cu1 N1 . 170.18(10) yes
Cu1 2_765 Cu1 O1 . 38.50(6) yes
N3 3_645 Cu1 O1 . 158.33(11) yes
O1 2_765 Cu1 O1 . 76.95(9) yes
N1 . Cu1 O1 . 93.69(10) yes
Cu1 2_765 Cu1 O2 . 101.03(7) yes
N3 3_645 Cu1 O2 . 94.15(11) yes
O1 2_765 Cu1 O2 . 92.25(10) yes
N1 . Cu1 O2 . 87.27(11) yes
O1 . Cu1 O2 . 105.10(10) yes
Cu1 . N1 C1 . 125.9(2) yes
Cu1 . N1 C5 . 115.8(2) yes
C1 . N1 C5 . 118.2(3) yes
C6 . N2 C10 . 117.8(3) yes
Cu1 3_655 N3 C13 . 118.3(2) yes
Cu1 3_655 N3 C14 . 124.5(2) yes
C13 . N3 C14 . 117.2(3) yes
C17 . N4 C18 . 117.7(3) yes
C18 . N5 C19 . 116.4(3) yes
Cu1 2_765 O1 Cu1 . 103.05(9) yes
Cu1 2_765 O1 C101 . 122.86(19) yes
Cu1 . O1 C101 . 125.34(19) yes
Cu1 . O2 C102 . 117.8(2) yes
Cu1 . O2 H2 . 111(3) no
C102 . O2 H2 . 111(3) no
N1 . C1 C2 . 122.9(3) yes
N1 . C1 H11 . 118.3 no
C2 . C1 H11 . 118.8 no
C1 . C2 C3 . 118.7(3) yes
C1 . C2 H21 . 119.8 no
C3 . C2 H21 . 121.6 no
C2 . C3 C4 . 118.5(3) yes
C2 . C3 C6 . 119.5(3) yes
C4 . C3 C6 . 122.0(3) yes
C3 . C4 C5 . 119.6(3) yes
C3 . C4 H41 . 121.8 no
C5 . C4 H41 . 118.5 no
C4 . C5 N1 . 122.1(3) yes
C4 . C5 H51 . 117.9 no
N1 . C5 H51 . 120.0 no
C3 . C6 N2 . 115.1(3) yes
C3 . C6 C7 . 121.8(3) yes
N2 . C6 C7 . 123.1(3) yes
C6 . C7 C8 . 119.5(3) yes
C6 . C7 H71 . 121.2 no
C8 . C7 H71 . 119.3 no
C7 . C8 C9 . 117.1(3) yes
C7 . C8 C16 . 121.2(3) yes
C9 . C8 C16 . 121.7(3) yes
C8 . C9 C10 . 119.8(3) yes
C8 . C9 H91 . 121.6 no
C10 . C9 H91 . 118.6 no
C9 . C10 N2 . 122.7(3) yes
C9 . C10 C11 . 122.9(3) yes
N2 . C10 C11 . 114.4(3) yes
C10 . C11 C12 . 120.2(3) yes
C10 . C11 C15 . 122.8(3) yes
C12 . C11 C15 . 117.0(3) yes
C11 . C12 C13 . 120.3(3) yes
C11 . C12 H121 . 119.9 no
C13 . C12 H121 . 119.8 no
C12 . C13 N3 . 122.5(3) yes
C12 . C13 H131 . 120.5 no
N3 . C13 H131 . 117.1 no
N3 . C14 C15 . 123.8(3) yes
N3 . C14 H141 . 117.4 no
C15 . C14 H141 . 118.8 no
C11 . C15 C14 . 119.3(3) yes
C11 . C15 H151 . 119.0 no
C14 . C15 H151 . 121.6 no
C8 . C16 C17 . 123.2(3) yes
C8 . C16 C19 . 122.5(3) yes
C17 . C16 C19 . 114.3(3) yes
C16 . C17 N4 . 123.1(3) yes
C16 . C17 H171 . 118.1 no
N4 . C17 H171 . 118.8 no
N5 . C18 N4 . 124.3(3) yes
N5 . C18 C20 . 116.2(3) yes
N4 . C18 C20 . 119.5(3) yes
C16 . C19 N5 . 124.1(3) yes
C16 . C19 H191 . 119.7 no
N5 . C19 H191 . 116.2 no
C18 . C20 C21 . 118.4(4) yes
C18 . C20 H201 . 108.1 no
C21 . C20 H201 . 106.4 no
C18 . C20 H202 . 107.4 no
C21 . C20 H202 . 108.5 no
H201 . C20 H202 . 107.7 no
C20 . C21 H211 . 110.9 no
C20 . C21 H212 . 111.8 no
H211 . C21 H212 . 109.9 no
C20 . C21 H213 . 106.9 no
H211 . C21 H213 . 108.9 no
H212 . C21 H213 . 108.3 no
O1 . C101 H1011 . 109.6 no
O1 . C101 H1012 . 110.6 no
H1011 . C101 H1012 . 107.4 no
O1 . C101 H1013 . 111.9 no
H1011 . C101 H1013 . 108.4 no
H1012 . C101 H1013 . 108.8 no
O2 . C102 H1021 . 110.9 no
O2 . C102 H1022 . 106.9 no
H1021 . C102 H1022 . 108.2 no
O2 . C102 H1023 . 108.5 no
H1021 . C102 H1023 . 111.8 no
H1022 . C102 H1023 . 110.6 no
O4 . S1 O5 . 116.08(17) yes
O4 . S1 O6 . 114.79(16) yes
O5 . S1 O6 . 114.58(17) yes
O4 . S1 C104 . 103.47(19) yes
O5 . S1 C104 . 103.1(2) yes
O6 . S1 C104 . 102.12(18) yes
S1 . C104 F2 . 111.2(3) yes
S1 . C104 F1 . 111.6(3) yes
F2 . C104 F1 . 107.6(4) yes
S1 . C104 F3 . 111.3(3) yes
F2 . C104 F3 . 107.9(4) yes
F1 . C104 F3 . 107.1(3) yes
C103 . O3 H3 . 101(4) no
O3 . C103 H1031 . 108.2 no
O3 . C103 H1032 . 106.5 no
H1031 . C103 H1032 . 110.5 no
O3 . C103 H1033 . 109.6 no
H1031 . C103 H1033 . 110.7 no
H1032 . C103 H1033 . 111.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cu1 2_765 3.0454(8) yes
Cu1 N3 3_645 2.008(3) yes
Cu1 O1 2_765 1.946(2) yes
Cu1 N1 . 2.008(2) yes
Cu1 O1 . 1.944(2) yes
Cu1 O2 . 2.301(3) yes
N1 C1 . 1.337(4) yes
N1 C5 . 1.345(4) yes
N2 C6 . 1.337(4) yes
N2 C10 . 1.349(4) yes
N3 C13 . 1.359(4) yes
N3 C14 . 1.339(4) yes
N4 C17 . 1.332(4) yes
N4 C18 . 1.329(5) yes
N5 C18 . 1.351(5) yes
N5 C19 . 1.332(4) yes
O1 C101 . 1.417(4) yes
O2 C102 . 1.420(5) yes
O2 H2 . 0.800(18) no
C1 C2 . 1.387(4) yes
C1 H11 . 0.933 no
C2 C3 . 1.393(4) yes
C2 H21 . 0.913 no
C3 C4 . 1.375(4) yes
C3 C6 . 1.491(4) yes
C4 C5 . 1.388(4) yes
C4 H41 . 0.919 no
C5 H51 . 0.930 no
C6 C7 . 1.394(4) yes
C7 C8 . 1.401(4) yes
C7 H71 . 0.930 no
C8 C9 . 1.397(4) yes
C8 C16 . 1.487(4) yes
C9 C10 . 1.392(4) yes
C9 H91 . 0.934 no
C10 C11 . 1.485(4) yes
C11 C12 . 1.398(4) yes
C11 C15 . 1.400(4) yes
C12 C13 . 1.376(4) yes
C12 H121 . 0.915 no
C13 H131 . 0.924 no
C14 C15 . 1.379(4) yes
C14 H141 . 0.920 no
C15 H151 . 0.924 no
C16 C17 . 1.394(4) yes
C16 C19 . 1.385(4) yes
C17 H171 . 0.924 no
C18 C20 . 1.496(5) yes
C19 H191 . 0.941 no
C20 C21 . 1.415(6) yes
C20 H201 . 0.954 no
C20 H202 . 0.949 no
C21 H211 . 0.951 no
C21 H212 . 0.953 no
C21 H213 . 0.943 no
C101 H1011 . 0.952 no
C101 H1012 . 0.954 no
C101 H1013 . 0.946 no
C102 H1021 . 0.959 no
C102 H1022 . 0.947 no
C102 H1023 . 0.969 no
S1 O4 . 1.430(3) yes
S1 O5 . 1.435(3) yes
S1 O6 . 1.452(2) yes
S1 C104 . 1.811(5) yes
F1 C104 . 1.334(5) yes
F2 C104 . 1.337(5) yes
F3 C104 . 1.326(5) yes
O3 C103 . 1.401(5) yes
O3 H3 . 0.821(18) no
C103 H1031 . 0.970 no
C103 H1032 . 0.955 no
C103 H1033 . 0.964 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O2 H2 O3 4_565 173(5) 0.800 1.897 2.693(5) yes
C4 H41 O6 4_564 162.86(9) 0.919 2.528 3.416(5) yes
C5 H51 O5 4_564 133.59(11) 0.930 2.539 3.250(5) yes
C9 H91 O6 3_655 144.69(9) 0.934 2.517 3.323(5) yes
O3 H3 N5 . 169(5) 0.821 2.103 2.913(5) yes
