#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:07:27 +0100 (Fri 06 de Dec de 2024) $
#$Revision: 296621 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/29/1572971.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_1572971
loop_
_publ_author_name
'Ahmad, Manzoor'
'Flerin, Martin'
'Tay, Hui Min'
'Thompson, Amber L.'
'Duarte, Fernanda'
'Langton, Matthew J.'
_publ_section_title
;
 Stimuli-responsive anion transport utilising caged hydrazone-based
 anionophores.
;
_journal_issue                   46
_journal_name_full               Nanoscale
_journal_page_first              21545
_journal_page_last               21553
_journal_paper_doi               10.1039/d4nr03220a
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C38 H26 F6 N6 O8, 1.92(H2 O)'
_chemical_formula_sum            'C38 H29.84 F6 N6 O9.92'
_chemical_formula_weight         843.32
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2024-07-04
_audit_creation_method           'CRYSTALS_ver_build_c42b451 '
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.114(3)
_cell_angle_beta                 100.726(3)
_cell_angle_gamma                102.922(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6159(3)
_cell_length_b                   13.8364(7)
_cell_length_c                   18.8032(6)
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.14
_cell_measurement_theta_min      3.66
_cell_volume                     1868.96(14)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_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      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27879
_diffrn_reflns_theta_full        74.278
_diffrn_reflns_theta_max         76.575
_diffrn_reflns_theta_min         3.766
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             866.490
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0005603
_refine_ls_shift/su_mean         0.0000359
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.68P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1806
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1804
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5495
_reflns_number_total             7743
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.34
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_scale          3.30(5)
_oxford_structure_analysis_title 017hmt23
_cod_data_source_file            d4nr03220a2.cif
_cod_data_source_block           1-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 1572971--1572972.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1572971
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0792
_reflns_number_all               7743
loop_
_symmetry_equiv_pos_as_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_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
_atom_site_attached_hydrogens
C1 C 0.8623(3) 0.57414(19) 0.55109(12) 0.0315 1.0000 Uani . . . . . .
C2 C 0.7381(3) 0.49783(19) 0.49906(12) 0.0309 1.0000 Uani . . . . . .
C3 C 0.6552(3) 0.41031(19) 0.52363(12) 0.0315 1.0000 Uani . . . . . .
C4 C 0.6982(3) 0.40308(19) 0.59798(12) 0.0327 1.0000 Uani . . . . . .
C5 C 0.8200(3) 0.48183(19) 0.64826(12) 0.0307 1.0000 Uani . . . . . .
C6 C 0.9086(3) 0.56933(19) 0.62552(12) 0.0309 1.0000 Uani . . . . . .
O7 O 0.5332(2) 0.33449(14) 0.47332(9) 0.0378 1.0000 Uani . . . . . .
O8 O 0.8598(2) 0.47758(13) 0.72187(8) 0.0345 1.0000 Uani . . . . . .
C9 C 0.7008(3) 0.51936(19) 0.42189(12) 0.0326 1.0000 Uani . . . . . .
O10 O 0.7604(3) 0.60305(15) 0.40857(9) 0.0422 1.0000 Uani . . . . . .
N11 N 0.5986(3) 0.44082(17) 0.36867(10) 0.0363 1.0000 Uani . . . . . .
N12 N 0.5487(3) 0.45631(17) 0.29758(10) 0.0356 1.0000 Uani . . . . . .
C13 C 0.4389(3) 0.3799(2) 0.25313(13) 0.0369 1.0000 Uani . . . . . .
C14 C 0.3683(3) 0.3858(2) 0.17621(12) 0.0345 1.0000 Uani . . . . . .
C15 C 0.2271(4) 0.3064(2) 0.13349(14) 0.0398 1.0000 Uani . . . . . .
C16 C 0.1506(4) 0.3108(2) 0.06111(14) 0.0412 1.0000 Uani . . . . . .
C17 C 0.2157(3) 0.3947(2) 0.03171(13) 0.0358 1.0000 Uani . . . . . .
C18 C 0.3584(3) 0.4739(2) 0.07310(13) 0.0371 1.0000 Uani . . . . . .
C19 C 0.4360(3) 0.4687(2) 0.14500(13) 0.0357 1.0000 Uani . . . . . .
C20 C 0.1340(4) 0.3987(2) -0.04664(14) 0.0434 1.0000 Uani . . . . . .
F21 F -0.0464(2) 0.35289(19) -0.06685(9) 0.0667 1.0000 Uani . . . . . .
F22 F 0.2159(3) 0.35568(17) -0.09402(9) 0.0622 1.0000 Uani . . . . . .
F23 F 0.1492(3) 0.49261(16) -0.05969(10) 0.0674 1.0000 Uani . . . . . .
C24 C 1.0508(3) 0.6573(2) 0.67305(13) 0.0359 1.0000 Uani . . . . . .
O25 O 1.1274(3) 0.72757(17) 0.64705(11) 0.0615 1.0000 Uani . . . . . .
N26 N 1.0931(3) 0.65430(17) 0.74590(11) 0.0364 1.0000 Uani . . . . . .
N27 N 1.2292(3) 0.72923(17) 0.79275(11) 0.0359 1.0000 Uani . . . . . .
C28 C 1.2650(3) 0.7155(2) 0.85905(14) 0.0377 1.0000 Uani . . . . . .
C29 C 1.4074(3) 0.7874(2) 0.91534(13) 0.0351 1.0000 Uani . . . . . .
C30 C 1.4439(4) 0.7663(2) 0.98660(14) 0.0404 1.0000 Uani . . . . . .
C31 C 1.5818(3) 0.8321(2) 1.04096(13) 0.0387 1.0000 Uani . . . . . .
C32 C 1.6823(3) 0.9191(2) 1.02439(13) 0.0362 1.0000 Uani . . . . . .
C33 C 1.6449(3) 0.9417(2) 0.95352(14) 0.0400 1.0000 Uani . . . . . .
C34 C 1.5089(3) 0.8759(2) 0.89952(13) 0.0388 1.0000 Uani . . . . . .
C35 C 1.8366(4) 0.9866(2) 1.08232(15) 0.0442 1.0000 Uani . . . . . .
F36 F 1.8930(3) 1.07869(15) 1.06704(10) 0.0626 1.0000 Uani . . . . . .
F37 F 1.7958(2) 0.99829(15) 1.14833(9) 0.0560 1.0000 Uani . . . . . .
F38 F 1.9860(2) 0.94843(17) 1.09123(10) 0.0616 1.0000 Uani . . . . . .
C39 C 0.4385(3) 0.2468(2) 0.49873(14) 0.0382 1.0000 Uani . . . . . .
C40 C 0.5664(3) 0.1805(2) 0.51906(13) 0.0349 1.0000 Uani . . . . . .
C41 C 0.7205(4) 0.1857(2) 0.48791(15) 0.0419 1.0000 Uani . . . . . .
C42 C 0.8441(4) 0.1290(2) 0.50637(17) 0.0486 1.0000 Uani . . . . . .
C43 C 0.8200(4) 0.0648(2) 0.55679(17) 0.0473 1.0000 Uani . . . . . .
C44 C 0.6701(4) 0.0581(2) 0.58853(15) 0.0443 1.0000 Uani . . . . . .
C45 C 0.5473(3) 0.1148(2) 0.56928(14) 0.0378 1.0000 Uani . . . . . .
N46 N 0.3892(3) 0.1025(2) 0.60386(14) 0.0469 1.0000 Uani . . . . . .
O47 O 0.4042(4) 0.0752(2) 0.66373(14) 0.0762 1.0000 Uani . . . . . .
O48 O 0.2465(3) 0.11905(18) 0.57116(13) 0.0536 1.0000 Uani . . . . . .
C49 C 0.7725(3) 0.39113(19) 0.74936(12) 0.0335 1.0000 Uani . . . . . .
C50 C 0.8740(3) 0.3094(2) 0.74405(11) 0.0323 1.0000 Uani . . . . . .
C51 C 1.0314(3) 0.3239(2) 0.71493(13) 0.0378 1.0000 Uani . . . . . .
C52 C 1.1346(4) 0.2538(3) 0.71303(15) 0.0462 1.0000 Uani . . . . . .
C53 C 1.0846(4) 0.1663(3) 0.73961(16) 0.0518 1.0000 Uani . . . . . .
C54 C 0.9275(4) 0.1477(2) 0.76745(15) 0.0469 1.0000 Uani . . . . . .
C55 C 0.8258(3) 0.2189(2) 0.76986(13) 0.0363 1.0000 Uani . . . . . .
N56 N 0.6645(3) 0.19521(19) 0.80310(12) 0.0443 1.0000 Uani . . . . . .
O57 O 0.6259(4) 0.1138(2) 0.82332(16) 0.0710 1.0000 Uani . . . . . .
O58 O 0.5761(3) 0.25844(18) 0.81005(12) 0.0518 1.0000 Uani . . . . . .
H11 H 0.9206 0.6323 0.5365 0.0381 1.0000 Uiso R . . . . .
H41 H 0.6464 0.3432 0.6126 0.0394 1.0000 Uiso R . . . . .
H131 H 0.4046 0.3200 0.2705 0.0445 1.0000 Uiso R . . . . .
H151 H 0.1885 0.2494 0.1541 0.0482 1.0000 Uiso R . . . . .
H161 H 0.0583 0.2561 0.0331 0.0488 1.0000 Uiso R . . . . .
H181 H 0.4030 0.5297 0.0527 0.0439 1.0000 Uiso R . . . . .
H191 H 0.5335 0.5210 0.1728 0.0423 1.0000 Uiso R . . . . .
H281 H 1.1965 0.6593 0.8735 0.0453 1.0000 Uiso R . . . . .
H301 H 1.3728 0.7064 0.9968 0.0476 1.0000 Uiso R . . . . .
H311 H 1.6050 0.8180 1.0898 0.0462 1.0000 Uiso R . . . . .
H331 H 1.7091 1.0002 0.9437 0.0479 1.0000 Uiso R . . . . .
H341 H 1.4849 0.8916 0.8520 0.0459 1.0000 Uiso R . . . . .
H391 H 0.3775 0.2633 0.5396 0.0439 1.0000 Uiso R . . . . .
H392 H 0.3400 0.2096 0.4561 0.0455 1.0000 Uiso R . . . . .
H411 H 0.7415 0.2304 0.4548 0.0506 1.0000 Uiso R . . . . .
H421 H 0.9463 0.1359 0.4842 0.0584 1.0000 Uiso R . . . . .
H431 H 0.9023 0.0253 0.5682 0.0561 1.0000 Uiso R . . . . .
H441 H 0.6487 0.0147 0.6234 0.0530 1.0000 Uiso R . . . . .
H491 H 0.7824 0.4138 0.8009 0.0394 1.0000 Uiso R . . . . .
H492 H 0.6433 0.3660 0.7243 0.0392 1.0000 Uiso R . . . . .
H511 H 1.0679 0.3824 0.6972 0.0447 1.0000 Uiso R . . . . .
H521 H 1.2391 0.2666 0.6937 0.0549 1.0000 Uiso R . . . . .
H531 H 1.1537 0.1191 0.7368 0.0614 1.0000 Uiso R . . . . .
H541 H 0.8912 0.0886 0.7863 0.0563 1.0000 Uiso R . . . . .
H261 H 1.0399 0.6049 0.7627 0.0432 1.0000 Uiso R . . . . .
H111 H 0.5600 0.3821 0.3810 0.0435 1.0000 Uiso R . . . . .
O59 O 1.4388(19) 0.8920(7) 0.7114(4) 0.0714 0.57(3) Uani . U P 1 1 .
O60 O 1.508(3) 0.8645(16) 0.7031(9) 0.0824 0.35(2) Uani . U P 1 2 .
O61 O 1.7193(10) 0.8199(4) 0.6730(3) 0.0808 0.484(7) Uani . U P 1 3 .
O62 O 1.8705(17) 0.8750(7) 0.7187(7) 0.0943 0.299(7) Uani . U P 1 4 .
O63 O 1.866(2) 0.8799(10) 0.6554(9) 0.0893 0.217(7) Uani . U P 1 5 .
H591 H 1.4004 0.9437 0.7016 0.1213 0.57(3) Uiso . . P 1 1 .
H592 H 1.3606 0.8353 0.7061 0.1216 0.57(3) Uiso . . P 1 1 .
H601 H 1.6248 0.9115 0.7276 0.1094 0.35(2) Uiso . . P 1 2 .
H602 H 1.5100 0.8123 0.6736 0.1375 0.35(2) Uiso . . P 1 2 .
H611 H 1.7879 0.8161 0.7180 0.0950 0.484(7) Uiso . . P 1 3 .
H612 H 1.6232 0.8446 0.6865 0.0955 0.484(7) Uiso . . P 1 3 .
H621 H 1.8888 0.8163 0.6907 0.1146 0.299(7) Uiso . . P 1 4 .
H622 H 1.8004 0.8709 0.7589 0.1150 0.299(7) Uiso . . P 1 4 .
H631 H 1.9932 0.9102 0.6515 0.1071 0.217(7) Uiso . . P 1 5 .
H632 H 1.8237 0.9048 0.6950 0.1071 0.217(7) Uiso . . P 1 5 .
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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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'
F 0.0727 0.0534 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0100
0 -1 0 0.0100
-2 1 1 0.1700
1 0 -2 0.1500
0 0 1 0.0300
0 0 -1 0.0400
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
C2 . C1 . C6 . 124.0(2) yes
C2 . C1 . H11 . 119.5 no
C6 . C1 . H11 . 116.5 no
C1 . C2 . C3 . 117.4(2) yes
C1 . C2 . C9 . 115.8(2) yes
C3 . C2 . C9 . 126.7(2) yes
C2 . C3 . C4 . 120.1(2) yes
C2 . C3 . O7 . 118.3(2) yes
C4 . C3 . O7 . 121.6(2) yes
C3 . C4 . C5 . 120.6(2) yes
C3 . C4 . H41 . 118.6 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . C6 . 120.9(2) yes
C4 . C5 . O8 . 121.5(2) yes
C6 . C5 . O8 . 117.6(2) yes
C5 . C6 . C1 . 117.0(2) yes
C5 . C6 . C24 . 126.5(2) yes
C1 . C6 . C24 . 116.5(2) yes
C3 . O7 . C39 . 118.66(18) yes
C5 . O8 . C49 . 120.73(19) yes
C2 . C9 . O10 . 121.1(2) yes
C2 . C9 . N11 . 116.4(2) yes
O10 . C9 . N11 . 122.5(2) yes
C9 . N11 . N12 . 119.7(2) yes
C9 . N11 . H111 . 118.9 no
N12 . N11 . H111 . 121.3 no
N11 . N12 . C13 . 114.7(2) yes
N12 . C13 . C14 . 121.1(2) yes
N12 . C13 . H131 . 118.7 no
C14 . C13 . H131 . 120.2 no
C13 . C14 . C15 . 118.7(2) yes
C13 . C14 . C19 . 122.1(2) yes
C15 . C14 . C19 . 119.2(2) yes
C14 . C15 . C16 . 120.6(2) yes
C14 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 121.1 no
C15 . C16 . C17 . 119.5(3) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 121.3 no
C16 . C17 . C18 . 120.8(2) yes
C16 . C17 . C20 . 119.3(2) yes
C18 . C17 . C20 . 119.9(2) yes
C17 . C18 . C19 . 119.6(2) yes
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 120.1 no
C14 . C19 . C18 . 120.4(2) yes
C14 . C19 . H191 . 119.6 no
C18 . C19 . H191 . 120.1 no
C17 . C20 . F21 . 112.6(2) yes
C17 . C20 . F22 . 112.5(2) yes
F21 . C20 . F22 . 106.8(2) yes
C17 . C20 . F23 . 113.0(2) yes
F21 . C20 . F23 . 105.8(2) yes
F22 . C20 . F23 . 105.5(2) yes
C6 . C24 . O25 . 121.4(2) yes
C6 . C24 . N26 . 116.8(2) yes
O25 . C24 . N26 . 121.8(2) yes
C24 . N26 . N27 . 120.5(2) yes
C24 . N26 . H261 . 120.4 no
N27 . N26 . H261 . 119.0 no
N26 . N27 . C28 . 115.1(2) yes
N27 . C28 . C29 . 121.8(2) yes
N27 . C28 . H281 . 120.4 no
C29 . C28 . H281 . 117.7 no
C28 . C29 . C30 . 119.0(2) yes
C28 . C29 . C34 . 121.5(2) yes
C30 . C29 . C34 . 119.5(2) yes
C29 . C30 . C31 . 120.4(2) yes
C29 . C30 . H301 . 118.7 no
C31 . C30 . H301 . 121.0 no
C30 . C31 . C32 . 119.5(2) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 120.3 no
C31 . C32 . C33 . 120.5(2) yes
C31 . C32 . C35 . 118.9(2) yes
C33 . C32 . C35 . 120.5(2) yes
C32 . C33 . C34 . 119.8(2) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 120.4 no
C29 . C34 . C33 . 120.2(2) yes
C29 . C34 . H341 . 120.5 no
C33 . C34 . H341 . 119.2 no
C32 . C35 . F36 . 113.5(2) yes
C32 . C35 . F37 . 113.3(2) yes
F36 . C35 . F37 . 106.8(2) yes
C32 . C35 . F38 . 110.8(2) yes
F36 . C35 . F38 . 106.2(2) yes
F37 . C35 . F38 . 105.6(2) yes
O7 . C39 . C40 . 111.01(19) yes
O7 . C39 . H391 . 113.7 no
C40 . C39 . H391 . 111.1 no
O7 . C39 . H392 . 104.8 no
C40 . C39 . H392 . 108.6 no
H391 . C39 . H392 . 107.3 no
C39 . C40 . C41 . 119.2(2) yes
C39 . C40 . C45 . 125.1(2) yes
C41 . C40 . C45 . 115.7(2) yes
C40 . C41 . C42 . 121.4(3) yes
C40 . C41 . H411 . 118.9 no
C42 . C41 . H411 . 119.7 no
C41 . C42 . C43 . 121.1(2) yes
C41 . C42 . H421 . 118.0 no
C43 . C42 . H421 . 120.9 no
C42 . C43 . C44 . 119.0(3) yes
C42 . C43 . H431 . 120.7 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 119.3(3) yes
C43 . C44 . H441 . 121.5 no
C45 . C44 . H441 . 119.2 no
C40 . C45 . C44 . 123.6(2) yes
C40 . C45 . N46 . 119.9(2) yes
C44 . C45 . N46 . 116.5(2) yes
C45 . N46 . O47 . 118.5(2) yes
C45 . N46 . O48 . 118.4(2) yes
O47 . N46 . O48 . 123.1(2) yes
O8 . C49 . C50 . 111.55(18) yes
O8 . C49 . H491 . 105.8 no
C50 . C49 . H491 . 107.1 no
O8 . C49 . H492 . 111.0 no
C50 . C49 . H492 . 111.2 no
H491 . C49 . H492 . 110.0 no
C49 . C50 . C51 . 119.9(2) yes
C49 . C50 . C55 . 124.1(2) yes
C51 . C50 . C55 . 115.9(2) yes
C50 . C51 . C52 . 121.9(2) yes
C50 . C51 . H511 . 118.7 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 120.8(2) yes
C51 . C52 . H521 . 119.2 no
C53 . C52 . H521 . 120.1 no
C52 . C53 . C54 . 119.4(3) yes
C52 . C53 . H531 . 119.7 no
C54 . C53 . H531 . 120.9 no
C53 . C54 . C55 . 119.5(3) yes
C53 . C54 . H541 . 120.8 no
C55 . C54 . H541 . 119.7 no
C50 . C55 . C54 . 122.7(2) yes
C50 . C55 . N56 . 121.2(2) yes
C54 . C55 . N56 . 116.1(2) yes
C55 . N56 . O57 . 118.6(2) yes
C55 . N56 . O58 . 118.4(2) yes
O57 . N56 . O58 . 123.0(2) yes
H591 . O59 . H592 . 119.4 no
H601 . O60 . H602 . 118.4 no
H611 . O61 . H612 . 101.9 no
H621 . O62 . H622 . 122.6 no
H631 . O63 . H632 . 119.0 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
C1 . C2 . 1.386(3) yes
C1 . C6 . 1.392(3) yes
C1 . H11 . 0.927 no
C2 . C3 . 1.409(3) yes
C2 . C9 . 1.505(3) yes
C3 . C4 . 1.397(3) yes
C3 . O7 . 1.360(3) yes
C4 . C5 . 1.381(3) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.405(3) yes
C5 . O8 . 1.372(3) yes
C6 . C24 . 1.495(3) yes
O7 . C39 . 1.449(3) yes
O8 . C49 . 1.437(3) yes
C9 . O10 . 1.220(3) yes
C9 . N11 . 1.360(3) yes
N11 . N12 . 1.377(3) yes
N11 . H111 . 0.875 no
N12 . C13 . 1.281(3) yes
C13 . C14 . 1.465(3) yes
C13 . H131 . 0.929 no
C14 . C15 . 1.393(4) yes
C14 . C19 . 1.394(3) yes
C15 . C16 . 1.392(3) yes
C15 . H151 . 0.934 no
C16 . C17 . 1.379(4) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.389(4) yes
C17 . C20 . 1.502(3) yes
C18 . C19 . 1.388(3) yes
C18 . H181 . 0.929 no
C19 . H191 . 0.933 no
C20 . F21 . 1.338(3) yes
C20 . F22 . 1.334(3) yes
C20 . F23 . 1.335(4) yes
C24 . O25 . 1.222(3) yes
C24 . N26 . 1.356(3) yes
N26 . N27 . 1.371(3) yes
N26 . H261 . 0.842 no
N27 . C28 . 1.273(3) yes
C28 . C29 . 1.455(3) yes
C28 . H281 . 0.935 no
C29 . C30 . 1.397(3) yes
C29 . C34 . 1.392(4) yes
C30 . C31 . 1.385(4) yes
C30 . H301 . 0.946 no
C31 . C32 . 1.379(4) yes
C31 . H311 . 0.954 no
C32 . C33 . 1.398(3) yes
C32 . C35 . 1.490(4) yes
C33 . C34 . 1.375(4) yes
C33 . H331 . 0.907 no
C34 . H341 . 0.940 no
C35 . F36 . 1.335(3) yes
C35 . F37 . 1.334(3) yes
C35 . F38 . 1.350(3) yes
C39 . C40 . 1.511(3) yes
C39 . H391 . 0.998 no
C39 . H392 . 0.986 no
C40 . C41 . 1.398(3) yes
C40 . C45 . 1.395(4) yes
C41 . C42 . 1.377(4) yes
C41 . H411 . 0.940 no
C42 . C43 . 1.387(4) yes
C42 . H421 . 0.941 no
C43 . C44 . 1.374(4) yes
C43 . H431 . 0.932 no
C44 . C45 . 1.376(4) yes
C44 . H441 . 0.954 no
C45 . N46 . 1.459(3) yes
N46 . O47 . 1.225(3) yes
N46 . O48 . 1.228(3) yes
C49 . C50 . 1.509(3) yes
C49 . H491 . 0.965 no
C49 . H492 . 0.973 no
C50 . C51 . 1.393(3) yes
C50 . C55 . 1.396(3) yes
C51 . C52 . 1.380(4) yes
C51 . H511 . 0.918 no
C52 . C53 . 1.369(4) yes
C52 . H521 . 0.926 no
C53 . C54 . 1.379(4) yes
C53 . H531 . 0.928 no
C54 . C55 . 1.385(4) yes
C54 . H541 . 0.937 no
C55 . N56 . 1.471(3) yes
N56 . O57 . 1.224(3) yes
N56 . O58 . 1.226(3) yes
O59 . H591 . 0.858 no
O59 . H592 . 0.855 no
O60 . H601 . 0.968 no
O60 . H602 . 0.859 no
O61 . H611 . 0.922 no
O61 . H612 . 0.935 no
O62 . H621 . 0.963 no
O62 . H622 . 1.004 no
O63 . H631 . 0.986 no
O63 . H632 . 0.923 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C13 . H131 . O61 2_766 169 0.93 2.41 3.332(4) yes
C39 . H391 . O10 2_666 141 1.00 2.50 3.338(4) yes
C39 . H392 . O61 2_766 140 0.99 2.35 3.170(4) yes
C39 . H392 . O63 2_766 172 0.99 2.38 3.358(4) yes
C41 . H411 . O25 2_766 148 0.94 2.39 3.232(4) yes
C51 . H511 . O10 2_766 124 0.92 2.58 3.188(4) yes
N26 . H261 . O8 . 136 0.84 1.94 2.612(4) yes
N11 . H111 . O7 . 135 0.87 1.96 2.653(4) yes
O59 . H591 . O47 1_665 157 0.86 2.03 2.841(4) yes
O59 . H592 . O25 . 151 0.85 2.07 2.846(4) yes
O59 . H592 . N27 . 135 0.85 2.52 3.180(4) yes
O60 . H592 . O25 . 139 1.12 2.07 3.004(4) yes
O60 . H592 . N27 . 129 1.12 2.52 3.346(4) yes
O61 . H612 . O59 . 179 0.94 1.79 2.726(4) yes
O61 . H612 . O60 . 174 0.94 1.06 1.995(4) yes
O60 . H612 . O62 . 138 1.06 1.80 2.688(4) yes
O60 . H612 . O63 . 152 1.06 2.02 2.994(4) yes
O63 . H632 . O60 . 124 0.92 2.38 2.994(4) yes
