#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:28:03 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/54/7235494.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_7235494
loop_
_publ_author_name
'White, Nicholas G.'
'Lovett, Henry G.'
'Beer, Paul D.'
_publ_section_title
;
 Bis-triazolium containing macrocycles, pseudorotaxanes and interlocked
 structures for anion recognition
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              12133
_journal_paper_doi               10.1039/C4RA00615A
_journal_volume                  4
_journal_year                    2014
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C36 H44 N6 O7, 0.5(C2 H3 N), 2(B F4)'
_chemical_formula_sum            'C37 H45.5 B2 F8 N6.5 O7'
_chemical_formula_weight         866.92
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.017(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.547(3)
_cell_length_b                   8.7265(7)
_cell_length_c                   32.508(4)
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.1507
_cell_measurement_theta_min      3.4541
_cell_volume                     8601.9(16)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2011)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24424
_diffrn_reflns_theta_full        74.260
_diffrn_reflns_theta_max         77.354
_diffrn_reflns_theta_min         3.457
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3608.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8725
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0020778
_refine_ls_shift/su_mean         0.0000405
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1834
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1834
_reflns_limit_h_max              37
_reflns_limit_h_min              -39
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                3733
_reflns_number_total             8924
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.05
_oxford_diffrn_Wilson_scale      1.34
_oxford_refine_ls_r_factor_ref   0.1135
_oxford_refine_ls_scale          0.936(4)
_oxford_reflns_number_all        6706
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c4ra00615a2.cif
_cod_data_source_block           triazoliummacrocycle5BF4
_cod_original_cell_volume        8601.8(17)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7235494
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-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
_atom_site_refinement_flags_adp
_atom_site_disorder_group
F1 F 0.78426(10) 0.4345(3) 0.64018(9) 0.0558 1.0000 Uani D U .
B1 B 0.75242(14) 0.5006(5) 0.65709(13) 0.0462 1.0000 Uani D U .
F3 F 0.73073(15) 0.6189(5) 0.62930(13) 0.0630 0.8000 Uani D U 1
F4 F 0.77306(13) 0.5757(5) 0.69493(12) 0.0610 0.8000 Uani D U 1
F2 F 0.72183(18) 0.3968(6) 0.66074(19) 0.0813 0.8000 Uani D U 1
F6 F 0.89016(14) 1.2644(6) 0.60337(13) 0.1021 1.0000 Uani . . .
B2 B 0.9177(2) 1.2397(9) 0.6440(2) 0.0611 1.0000 Uani . . .
F8 F 0.95950(11) 1.1960(4) 0.64160(12) 0.0713 1.0000 Uani . . .
F9 F 0.92116(16) 1.3768(5) 0.66665(15) 0.0961 1.0000 Uani . . .
F7 F 0.90089(12) 1.1290(4) 0.66459(12) 0.0749 1.0000 Uani . . .
O11 O 0.92454(10) 1.4467(4) 0.85211(10) 0.0403 1.0000 Uani . . .
C12 C 0.89592(14) 1.3635(5) 0.82080(14) 0.0341 1.0000 Uani . . .
C13 C 0.89707(14) 1.3540(5) 0.77866(14) 0.0356 1.0000 Uani . . .
C14 C 0.86547(14) 1.2687(5) 0.74889(14) 0.0366 1.0000 Uani . . .
C15 C 0.83251(14) 1.1921(5) 0.76187(14) 0.0345 1.0000 Uani . . .
O16 O 0.80075(10) 1.1003(4) 0.73664(10) 0.0452 1.0000 Uani . . .
C17 C 0.80038(14) 1.0782(6) 0.69316(14) 0.0382 1.0000 Uani . . .
C18 C 0.76250(16) 0.9706(6) 0.67496(16) 0.0440 1.0000 Uani . . .
N19 N 0.71954(13) 1.0480(4) 0.67119(12) 0.0366 1.0000 Uani . . .
N20 N 0.69265(12) 1.0697(4) 0.63246(11) 0.0360 1.0000 Uani . . .
N21 N 0.65883(12) 1.1452(4) 0.63921(11) 0.0346 1.0000 Uani . . .
C22 C 0.66351(14) 1.1723(5) 0.68165(13) 0.0335 1.0000 Uani . . .
C23 C 0.70306(15) 1.1061(5) 0.70205(13) 0.0374 1.0000 Uani . . .
C24 C 0.63208(14) 1.2552(5) 0.69985(14) 0.0362 1.0000 Uani . . .
C25 C 0.60575(16) 1.3738(5) 0.67862(15) 0.0407 1.0000 Uani . . .
C26 C 0.57896(16) 1.4517(5) 0.69920(15) 0.0405 1.0000 Uani . . .
C27 C 0.57795(14) 1.4140(5) 0.74040(15) 0.0401 1.0000 Uani . . .
C28 C 0.60413(14) 1.2938(5) 0.76149(14) 0.0349 1.0000 Uani . . .
C29 C 0.63104(14) 1.2146(5) 0.74107(14) 0.0354 1.0000 Uani . . .
C30 C 0.60696(15) 1.2503(5) 0.80547(14) 0.0364 1.0000 Uani . . .
N31 N 0.57663(13) 1.2751(5) 0.82860(12) 0.0416 1.0000 Uani . . .
N32 N 0.59034(13) 1.2244(5) 0.86818(12) 0.0435 1.0000 Uani . . .
N33 N 0.62937(13) 1.1634(5) 0.87118(12) 0.0427 1.0000 Uani . . .
C34 C 0.64057(16) 1.1754(6) 0.83413(14) 0.0450 1.0000 Uani . . .
C35 C 0.65468(18) 1.0975(7) 0.91181(15) 0.0523 1.0000 Uani . . .
C36 C 0.69799(17) 1.1830(6) 0.92741(15) 0.0490 1.0000 Uani . . .
O37 O 0.68813(12) 1.3411(5) 0.92767(12) 0.0564 1.0000 Uani . . .
C38 C 0.72298(18) 1.4427(6) 0.93809(15) 0.0477 1.0000 Uani . . .
C39 C 0.71264(18) 1.5952(7) 0.93000(16) 0.0524 1.0000 Uani . . .
C40 C 0.74466(17) 1.7081(7) 0.94126(15) 0.0506 1.0000 Uani . . .
C41 C 0.78855(18) 1.6666(6) 0.96138(15) 0.0481 1.0000 Uani . . .
O42 O 0.82253(12) 1.7687(4) 0.97467(11) 0.0514 1.0000 Uani . . .
C43 C 0.81252(19) 1.9296(6) 0.96978(17) 0.0560 1.0000 Uani . . .
C44 C 0.85200(19) 2.0186(7) 0.99514(18) 0.0590 1.0000 Uani . . .
O45 O 0.89056(13) 2.0052(4) 0.97970(12) 0.0563 1.0000 Uani . . .
C46 C 0.88886(18) 2.0968(6) 0.94351(17) 0.0518 1.0000 Uani . . .
C47 C 0.93503(17) 2.1026(6) 0.93844(17) 0.0500 1.0000 Uani . . .
O48 O 0.94781(11) 1.9511(4) 0.93052(11) 0.0466 1.0000 Uani . . .
C49 C 0.99296(15) 1.9438(6) 0.92885(16) 0.0482 1.0000 Uani . . .
C50 C 1.00645(15) 1.7797(6) 0.92745(15) 0.0458 1.0000 Uani . . .
O51 O 0.98148(10) 1.7122(4) 0.88850(10) 0.0413 1.0000 Uani . . .
C52 C 0.99421(15) 1.5561(6) 0.88546(15) 0.0424 1.0000 Uani . . .
C53 C 0.96599(15) 1.4875(6) 0.84526(15) 0.0404 1.0000 Uani . . .
C54 C 0.79910(18) 1.5128(6) 0.96844(15) 0.0490 1.0000 Uani . . .
C55 C 0.76716(17) 1.4011(6) 0.95696(14) 0.0472 1.0000 Uani . . .
C56 C 0.53256(15) 1.3459(6) 0.81521(15) 0.0472 1.0000 Uani . . .
C57 C 0.62318(16) 1.1827(6) 0.60096(14) 0.0461 1.0000 Uani . . .
C58 C 0.83127(14) 1.2038(5) 0.80447(14) 0.0377 1.0000 Uani . . .
C59 C 0.86226(14) 1.2879(5) 0.83332(13) 0.0344 1.0000 Uani . . .
N60 N 1.0000 1.5550(9) 0.7500 0.0716 1.0000 Uani S T .
C61 C 1.0000 1.4285(10) 0.7500 0.0499 1.0000 Uani S T .
C62 C 1.000000(10) 1.2605(8) 0.750000(10) 0.0568 1.0000 Uani S T .
H131 H 0.9182 1.4073 0.7696 0.0458 1.0000 Uiso R . .
H141 H 0.8669 1.2608 0.7206 0.0470 1.0000 Uiso R . .
H171 H 0.8279 1.0316 0.6909 0.0510 1.0000 Uiso R . .
H172 H 0.7953 1.1751 0.6778 0.0509 1.0000 Uiso R . .
H181 H 0.7645 0.8808 0.6936 0.0561 1.0000 Uiso R . .
H182 H 0.7633 0.9378 0.6467 0.0561 1.0000 Uiso R . .
H231 H 0.7168 1.1036 0.7314 0.0504 1.0000 Uiso R . .
H251 H 0.6061 1.3988 0.6507 0.0512 1.0000 Uiso R . .
H261 H 0.5612 1.5327 0.6849 0.0561 1.0000 Uiso R . .
H271 H 0.5604 1.4678 0.7540 0.0522 1.0000 Uiso R . .
H291 H 0.6484 1.1330 0.7550 0.0450 1.0000 Uiso R . .
H341 H 0.6662 1.1373 0.8292 0.0552 1.0000 Uiso R . .
H352 H 0.6384 1.1104 0.9328 0.0641 1.0000 Uiso R . .
H351 H 0.6601 0.9893 0.9082 0.0641 1.0000 Uiso R . .
H362 H 0.7132 1.1483 0.9562 0.0601 1.0000 Uiso R . .
H361 H 0.7160 1.1622 0.9080 0.0598 1.0000 Uiso R . .
H391 H 0.6833 1.6221 0.9163 0.0639 1.0000 Uiso R . .
H401 H 0.7372 1.8101 0.9360 0.0630 1.0000 Uiso R . .
H431 H 0.7875 1.9527 0.9805 0.0711 1.0000 Uiso R . .
H432 H 0.8054 1.9574 0.9396 0.0709 1.0000 Uiso R . .
H441 H 0.8600 1.9795 1.0243 0.0703 1.0000 Uiso R . .
H442 H 0.8433 2.1272 0.9949 0.0698 1.0000 Uiso R . .
H461 H 0.8788 2.1993 0.9481 0.0637 1.0000 Uiso R . .
H462 H 0.8689 2.0509 0.9180 0.0642 1.0000 Uiso R . .
H471 H 0.9547 2.1410 0.9650 0.0633 1.0000 Uiso R . .
H472 H 0.9357 2.1700 0.9150 0.0630 1.0000 Uiso R . .
H491 H 1.0125 1.9900 0.9541 0.0592 1.0000 Uiso R . .
H492 H 0.9959 1.9922 0.9031 0.0593 1.0000 Uiso R . .
H502 H 1.0378 1.7766 0.9289 0.0590 1.0000 Uiso R . .
H501 H 1.0013 1.7268 0.9517 0.0589 1.0000 Uiso R . .
H522 H 1.0247 1.5524 0.8849 0.0501 1.0000 Uiso R . .
H521 H 0.9912 1.4969 0.9099 0.0499 1.0000 Uiso R . .
H531 H 0.9804 1.3957 0.8381 0.0529 1.0000 Uiso R . .
H532 H 0.9621 1.5615 0.8222 0.0530 1.0000 Uiso R . .
H541 H 0.8284 1.4880 0.9815 0.0613 1.0000 Uiso R . .
H551 H 0.7749 1.2973 0.9621 0.0619 1.0000 Uiso R . .
H562 H 0.5173 1.3208 0.8363 0.0709 1.0000 Uiso R . .
H561 H 0.5351 1.4560 0.8137 0.0711 1.0000 Uiso R . .
H563 H 0.5158 1.3046 0.7875 0.0709 1.0000 Uiso R . .
H573 H 0.5957 1.1926 0.6080 0.0702 1.0000 Uiso R . .
H571 H 0.6292 1.2788 0.5897 0.0697 1.0000 Uiso R . .
H572 H 0.6213 1.1036 0.5798 0.0701 1.0000 Uiso R . .
H581 H 0.8092 1.1519 0.8132 0.0472 1.0000 Uiso R . .
H591 H 0.8609 1.2975 0.8615 0.0430 1.0000 Uiso R . .
H621 H 0.9988 1.2192 0.7772 0.0702 0.5000 Uiso R . .
H622 H 0.9750 1.2192 0.7286 0.0702 0.5000 Uiso R . .
H623 H 0.9738 1.2192 0.7558 0.0702 0.5000 Uiso R . .
F12 F 0.7640(5) 0.465(2) 0.7011(3) 0.0836 0.2000 Uani D U 2
F14 F 0.7501(5) 0.6553(11) 0.6509(6) 0.0776 0.2000 Uani D U 2
F13 F 0.7112(4) 0.4311(18) 0.6400(5) 0.0573 0.2000 Uani D U 2
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'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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_
_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
F1 . B1 F3 . 108.9(3) yes
F1 . B1 F4 . 109.4(3) yes
F3 . B1 F4 . 104.3(4) yes
F1 . B1 F2 . 111.5(4) yes
F3 . B1 F2 . 108.2(4) yes
F4 . B1 F2 . 114.2(4) yes
F6 . B2 F8 . 110.1(5) yes
F6 . B2 F9 . 107.9(6) yes
F8 . B2 F9 . 109.2(6) yes
F6 . B2 F7 . 110.5(6) yes
F8 . B2 F7 . 109.6(6) yes
F9 . B2 F7 . 109.5(5) yes
C12 . O11 C53 . 117.4(3) yes
O11 . C12 C13 . 125.2(4) yes
O11 . C12 C59 . 115.5(4) yes
C13 . C12 C59 . 119.2(4) yes
C12 . C13 C14 . 120.6(4) yes
C12 . C13 H131 . 120.3 no
C14 . C13 H131 . 119.0 no
C13 . C14 C15 . 119.6(4) yes
C13 . C14 H141 . 120.2 no
C15 . C14 H141 . 120.2 no
C14 . C15 O16 . 125.7(4) yes
C14 . C15 C58 . 119.4(4) yes
O16 . C15 C58 . 114.9(4) yes
C15 . O16 C17 . 118.6(3) yes
O16 . C17 C18 . 105.2(3) yes
O16 . C17 H171 . 111.5 no
C18 . C17 H171 . 109.5 no
O16 . C17 H172 . 110.3 no
C18 . C17 H172 . 110.0 no
H171 . C17 H172 . 110.2 no
C17 . C18 N19 . 110.8(4) yes
C17 . C18 H181 . 110.2 no
N19 . C18 H181 . 108.4 no
C17 . C18 H182 . 109.3 no
N19 . C18 H182 . 108.5 no
H181 . C18 H182 . 109.6 no
C18 . N19 N20 . 118.2(3) yes
C18 . N19 C23 . 129.6(4) yes
N20 . N19 C23 . 112.1(4) yes
N19 . N20 N21 . 104.4(3) yes
N20 . N21 C22 . 112.7(4) yes
N20 . N21 C57 . 115.9(3) yes
C22 . N21 C57 . 131.4(4) yes
N21 . C22 C23 . 104.3(4) yes
N21 . C22 C24 . 126.3(4) yes
C23 . C22 C24 . 129.5(4) yes
C22 . C23 N19 . 106.5(4) yes
C22 . C23 H231 . 127.6 no
N19 . C23 H231 . 125.8 no
C22 . C24 C25 . 122.9(4) yes
C22 . C24 C29 . 117.2(4) yes
C25 . C24 C29 . 119.9(4) yes
C24 . C25 C26 . 119.0(4) yes
C24 . C25 H251 . 119.4 no
C26 . C25 H251 . 121.6 no
C25 . C26 C27 . 121.8(5) yes
C25 . C26 H261 . 119.1 no
C27 . C26 H261 . 119.1 no
C26 . C27 C28 . 119.0(4) yes
C26 . C27 H271 . 121.1 no
C28 . C27 H271 . 119.9 no
C27 . C28 C29 . 119.6(4) yes
C27 . C28 C30 . 123.1(4) yes
C29 . C28 C30 . 117.2(4) yes
C28 . C29 C24 . 120.6(4) yes
C28 . C29 H291 . 119.8 no
C24 . C29 H291 . 119.6 no
C28 . C30 N31 . 128.8(4) yes
C28 . C30 C34 . 128.2(4) yes
N31 . C30 C34 . 103.0(4) yes
C30 . N31 N32 . 112.8(4) yes
C30 . N31 C56 . 129.9(4) yes
N32 . N31 C56 . 117.3(3) yes
N31 . N32 N33 . 104.8(3) yes
N32 . N33 C34 . 111.8(4) yes
N32 . N33 C35 . 119.5(3) yes
C34 . N33 C35 . 128.7(4) yes
C30 . C34 N33 . 107.5(4) yes
C30 . C34 H341 . 127.0 no
N33 . C34 H341 . 125.5 no
N33 . C35 C36 . 109.1(4) yes
N33 . C35 H352 . 109.1 no
C36 . C35 H352 . 108.2 no
N33 . C35 H351 . 110.1 no
C36 . C35 H351 . 110.2 no
H352 . C35 H351 . 110.1 no
C35 . C36 O37 . 107.6(4) yes
C35 . C36 H362 . 109.2 no
O37 . C36 H362 . 110.4 no
C35 . C36 H361 . 109.0 no
O37 . C36 H361 . 110.7 no
H362 . C36 H361 . 109.9 no
C36 . O37 C38 . 117.8(4) yes
O37 . C38 C39 . 116.3(5) yes
O37 . C38 C55 . 124.6(5) yes
C39 . C38 C55 . 119.1(5) yes
C38 . C39 C40 . 121.3(5) yes
C38 . C39 H391 . 118.8 no
C40 . C39 H391 . 119.9 no
C39 . C40 C41 . 119.5(5) yes
C39 . C40 H401 . 120.4 no
C41 . C40 H401 . 120.1 no
C40 . C41 O42 . 124.4(5) yes
C40 . C41 C54 . 119.1(6) yes
O42 . C41 C54 . 116.5(5) yes
C41 . O42 C43 . 118.1(4) yes
O42 . C43 C44 . 108.7(5) yes
O42 . C43 H431 . 109.9 no
C44 . C43 H431 . 109.2 no
O42 . C43 H432 . 109.7 no
C44 . C43 H432 . 110.4 no
H431 . C43 H432 . 109.1 no
C43 . C44 O45 . 114.6(4) yes
C43 . C44 H441 . 107.8 no
O45 . C44 H441 . 107.1 no
C43 . C44 H442 . 107.7 no
O45 . C44 H442 . 109.6 no
H441 . C44 H442 . 109.9 no
C44 . O45 C46 . 113.7(4) yes
O45 . C46 C47 . 107.1(4) yes
O45 . C46 H461 . 109.4 no
C47 . C46 H461 . 110.4 no
O45 . C46 H462 . 110.1 no
C47 . C46 H462 . 109.6 no
H461 . C46 H462 . 110.2 no
C46 . C47 O48 . 108.5(4) yes
C46 . C47 H471 . 108.2 no
O48 . C47 H471 . 109.7 no
C46 . C47 H472 . 109.6 no
O48 . C47 H472 . 110.7 no
H471 . C47 H472 . 110.1 no
C47 . O48 C49 . 112.3(4) yes
O48 . C49 C50 . 109.6(4) yes
O48 . C49 H491 . 110.6 no
C50 . C49 H491 . 107.7 no
O48 . C49 H492 . 110.2 no
C50 . C49 H492 . 107.3 no
H491 . C49 H492 . 111.3 no
C49 . C50 O51 . 109.3(4) yes
C49 . C50 H502 . 108.5 no
O51 . C50 H502 . 109.6 no
C49 . C50 H501 . 108.6 no
O51 . C50 H501 . 110.6 no
H502 . C50 H501 . 110.1 no
C50 . O51 C52 . 111.0(4) yes
O51 . C52 C53 . 109.4(4) yes
O51 . C52 H522 . 109.4 no
C53 . C52 H522 . 109.1 no
O51 . C52 H521 . 110.8 no
C53 . C52 H521 . 109.5 no
H522 . C52 H521 . 108.6 no
C52 . C53 O11 . 108.3(3) yes
C52 . C53 H531 . 109.4 no
O11 . C53 H531 . 109.7 no
C52 . C53 H532 . 109.1 no
O11 . C53 H532 . 111.1 no
H531 . C53 H532 . 109.2 no
C41 . C54 C55 . 121.1(5) yes
C41 . C54 H541 . 117.6 no
C55 . C54 H541 . 121.3 no
C38 . C55 C54 . 119.9(5) yes
C38 . C55 H551 . 120.2 no
C54 . C55 H551 . 119.9 no
N31 . C56 H562 . 108.1 no
N31 . C56 H561 . 110.3 no
H562 . C56 H561 . 109.1 no
N31 . C56 H563 . 110.1 no
H562 . C56 H563 . 108.7 no
H561 . C56 H563 . 110.6 no
N21 . C57 H573 . 110.4 no
N21 . C57 H571 . 109.4 no
H573 . C57 H571 . 107.6 no
N21 . C57 H572 . 109.1 no
H573 . C57 H572 . 110.7 no
H571 . C57 H572 . 109.6 no
C15 . C58 C59 . 120.5(4) yes
C15 . C58 H581 . 119.4 no
C59 . C58 H581 . 120.1 no
C12 . C59 C58 . 120.6(4) yes
C12 . C59 H591 . 119.1 no
C58 . C59 H591 . 120.3 no
N60 . C61 C62 . 179.992 yes
C61 . C62 H623 5_756 111.9 no
C61 . C62 H622 5_756 111.9 no
H623 5_756 C62 H622 5_756 55.2 no
C61 . C62 H621 5_756 111.9 no
H623 5_756 C62 H621 5_756 55.2 no
H622 5_756 C62 H621 5_756 106.9 no
C61 . C62 H621 . 111.9 no
H623 5_756 C62 H621 . 106.9 no
H622 5_756 C62 H621 . 55.3 no
H621 5_756 C62 H621 . 136.2 no
C61 . C62 H622 . 111.9 no
H623 5_756 C62 H622 . 106.9 no
H622 5_756 C62 H622 . 136.2 no
H621 5_756 C62 H622 . 55.3 no
H621 . C62 H622 . 106.9 no
C61 . C62 H623 . 111.9 no
H623 5_756 C62 H623 . 136.2 no
H622 5_756 C62 H623 . 106.9 no
H621 5_756 C62 H623 . 106.9 no
H621 . C62 H623 . 55.2 no
H622 . C62 H623 . 55.2 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
F1 B1 . 1.396(5) yes
B1 F3 . 1.417(5) yes
B1 F4 . 1.387(5) yes
B1 F2 . 1.352(6) yes
F6 B2 . 1.384(8) yes
B2 F8 . 1.394(7) yes
B2 F9 . 1.393(8) yes
B2 F7 . 1.364(8) yes
O11 C12 . 1.368(6) yes
O11 C53 . 1.431(5) yes
C12 C13 . 1.383(6) yes
C12 C59 . 1.402(6) yes
C13 C14 . 1.397(6) yes
C13 H131 . 0.926 no
C14 C15 . 1.396(6) yes
C14 H141 . 0.936 no
C15 O16 . 1.365(6) yes
C15 C58 . 1.400(6) yes
O16 C17 . 1.423(5) yes
C17 C18 . 1.507(7) yes
C17 H171 . 0.979 no
C17 H172 . 0.972 no
C18 N19 . 1.489(6) yes
C18 H181 . 0.981 no
C18 H182 . 0.970 no
N19 N20 . 1.323(5) yes
N19 C23 . 1.350(5) yes
N20 N21 . 1.323(5) yes
N21 C22 . 1.367(5) yes
N21 C57 . 1.465(6) yes
C22 C23 . 1.369(7) yes
C22 C24 . 1.477(6) yes
C23 H231 . 0.933 no
C24 C25 . 1.386(7) yes
C24 C29 . 1.395(6) yes
C25 C26 . 1.391(6) yes
C25 H251 . 0.937 no
C26 C27 . 1.388(6) yes
C26 H261 . 0.941 no
C27 C28 . 1.393(7) yes
C27 H271 . 0.926 no
C28 C29 . 1.396(6) yes
C28 C30 . 1.458(6) yes
C29 H291 . 0.936 no
C30 N31 . 1.387(5) yes
C30 C34 . 1.369(7) yes
N31 N32 . 1.316(6) yes
N31 C56 . 1.474(6) yes
N32 N33 . 1.320(6) yes
N33 C34 . 1.349(5) yes
N33 C35 . 1.460(6) yes
C34 H341 . 0.928 no
C35 C36 . 1.516(7) yes
C35 H352 . 0.967 no
C35 H351 . 0.973 no
C36 O37 . 1.415(6) yes
C36 H362 . 0.975 no
C36 H361 . 0.975 no
O37 C38 . 1.380(7) yes
C38 C39 . 1.379(7) yes
C38 C55 . 1.407(7) yes
C39 C40 . 1.386(8) yes
C39 H391 . 0.940 no
C40 C41 . 1.406(7) yes
C40 H401 . 0.925 no
C41 O42 . 1.369(7) yes
C41 C54 . 1.387(7) yes
O42 C43 . 1.439(6) yes
C43 C44 . 1.506(8) yes
C43 H431 . 0.966 no
C43 H432 . 0.974 no
C44 O45 . 1.443(6) yes
C44 H441 . 0.974 no
C44 H442 . 0.986 no
O45 C46 . 1.411(6) yes
C46 C47 . 1.511(7) yes
C46 H461 . 0.973 no
C46 H462 . 0.979 no
C47 O48 . 1.427(6) yes
C47 H471 . 0.973 no
C47 H472 . 0.966 no
O48 C49 . 1.442(5) yes
C49 C50 . 1.497(7) yes
C49 H491 . 0.969 no
C49 H492 . 0.964 no
C50 O51 . 1.421(6) yes
C50 H502 . 0.978 no
C50 H501 . 0.965 no
O51 C52 . 1.432(6) yes
C52 C53 . 1.489(7) yes
C52 H522 . 0.966 no
C52 H521 . 0.976 no
C53 H531 . 0.980 no
C53 H532 . 0.970 no
C54 C55 . 1.377(8) yes
C54 H541 . 0.929 no
C55 H551 . 0.941 no
C56 H562 . 0.965 no
C56 H561 . 0.966 no
C56 H563 . 0.977 no
C57 H573 . 0.959 no
C57 H571 . 0.954 no
C57 H572 . 0.964 no
C58 C59 . 1.367(6) yes
C58 H581 . 0.938 no
C59 H591 . 0.932 no
N60 C61 . 1.104(10) yes
C61 C62 . 1.466(10) yes
C62 H623 5_756 0.966 no
C62 H622 5_756 0.966 no
C62 H621 5_756 0.966 no
C62 H621 . 0.966 no
C62 H622 . 0.966 no
C62 H623 . 0.966 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
C56 H562 O51 3_445 170.57(14) 0.965 2.473 3.428(7) yes
C56 H563 N60 3_445 139.57(15) 0.977 2.479 3.285(7) yes
C57 H573 O51 7_646 169.07(13) 0.959 2.476 3.422(7) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 156 41 ' '
2 0.000 0.500 0.500 156 41 ' '
3 0.500 0.000 0.000 156 41 ' '
4 0.500 1.000 0.500 156 41 ' '
