#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:28:03 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/54/7235496.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_7235496
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), 2(I), 1.5(C2 H3 N)'
_chemical_formula_sum            'C39 H48.5 I2 N7.5 O7'
_chemical_formula_weight         988.68
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.480(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.693(15)
_cell_length_b                   8.641(4)
_cell_length_c                   32.276(15)
_cell_measurement_reflns_used    10975
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.7
_cell_measurement_theta_min      1.9
_cell_volume                     8518(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68889
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            52507
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         32.903
_diffrn_reflns_theta_min         2.104
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.53
_refine_diff_density_min         -2.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.0014362
_refine_ls_shift/su_mean         0.0000247
_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: 
 63.0 96.6 55.4 20.3 3.85 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1785
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1785
_reflns_limit_h_max              46
_reflns_limit_h_min              -47
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              49
_reflns_limit_l_min              0
_reflns_number_gt                6189
_reflns_number_total             14415
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.54
_oxford_diffrn_Wilson_scale      86.83
_oxford_refine_ls_r_factor_ref   0.0903
_oxford_refine_ls_scale          0.11460(7)
_oxford_reflns_number_all        6826
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c4ra00615a2.cif
_cod_data_source_block           triazoliummacrocycle5I
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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        8519(7)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C39 H48.5 I2 N7.50 O7'
_cod_database_code               7235496
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
I1 I 0.744487(18) 0.53075(6) 0.836158(17) 0.0420 1.0000 Uani . .
I2 I 0.58483(2) -0.22819(9) 0.85857(2) 0.0674 1.0000 Uani . .
O3 O 0.98023(16) -0.2089(6) 0.88974(16) 0.0349 1.0000 Uani . .
C4 C 0.9942(2) -0.0515(9) 0.8884(3) 0.0385 1.0000 Uani . .
C5 C 0.9666(2) 0.0191(9) 0.8472(2) 0.0351 1.0000 Uani . .
O6 O 0.92501(16) 0.0555(6) 0.85355(16) 0.0350 1.0000 Uani . .
C7 C 0.8966(2) 0.1391(8) 0.8220(2) 0.0303 1.0000 Uani . .
C8 C 0.8626(2) 0.2124(8) 0.8344(2) 0.0324 1.0000 Uani . .
C9 C 0.8320(2) 0.2969(9) 0.8059(2) 0.0320 1.0000 Uani . .
C10 C 0.8344(2) 0.3143(8) 0.7631(2) 0.0311 1.0000 Uani . .
O11 O 0.80271(16) 0.4070(7) 0.73856(16) 0.0383 1.0000 Uani . .
C12 C 0.8033(2) 0.4377(9) 0.6953(2) 0.0347 1.0000 Uani . .
C13 C 0.7640(3) 0.5412(9) 0.6766(3) 0.0384 1.0000 Uani . .
N14 N 0.72312(18) 0.4601(7) 0.67368(18) 0.0293 1.0000 Uani . .
N15 N 0.69705(19) 0.4356(7) 0.63477(18) 0.0301 1.0000 Uani . .
N16 N 0.66388(17) 0.3595(7) 0.64141(17) 0.0280 1.0000 Uani . .
C17 C 0.6675(2) 0.3347(8) 0.6843(2) 0.0276 1.0000 Uani . .
C18 C 0.7061(2) 0.4012(9) 0.7046(2) 0.0321 1.0000 Uani . .
C19 C 0.6355(2) 0.2540(8) 0.7018(2) 0.0261 1.0000 Uani . .
C20 C 0.6087(2) 0.1342(8) 0.6805(2) 0.0328 1.0000 Uani . .
C21 C 0.5803(2) 0.0589(8) 0.6997(2) 0.0342 1.0000 Uani . .
C22 C 0.5782(2) 0.1013(9) 0.7406(2) 0.0324 1.0000 Uani . .
C23 C 0.6043(2) 0.2234(8) 0.7618(2) 0.0266 1.0000 Uani . .
C24 C 0.6326(2) 0.2974(8) 0.7425(2) 0.0253 1.0000 Uani . .
C25 C 0.6061(2) 0.2689(8) 0.8071(2) 0.0272 1.0000 Uani . .
N26 N 0.57622(18) 0.2399(7) 0.82988(17) 0.0282 1.0000 Uani . .
N27 N 0.5888(2) 0.2942(7) 0.86930(19) 0.0346 1.0000 Uani . .
N28 N 0.62709(19) 0.3565(8) 0.87172(18) 0.0341 1.0000 Uani . .
C29 C 0.6390(2) 0.3455(9) 0.8351(2) 0.0346 1.0000 Uani . .
C30 C 0.6530(3) 0.4202(11) 0.9132(2) 0.0429 1.0000 Uani . .
C31 C 0.6957(3) 0.3367(10) 0.9261(2) 0.0403 1.0000 Uani . .
O32 O 0.68644(18) 0.1766(7) 0.92612(18) 0.0467 1.0000 Uani . .
C33 C 0.7206(3) 0.0729(9) 0.9362(2) 0.0386 1.0000 Uani . .
C34 C 0.7643(3) 0.1131(10) 0.9556(2) 0.0403 1.0000 Uani . .
C35 C 0.7956(3) 0.0001(10) 0.9663(2) 0.0393 1.0000 Uani . .
C36 C 0.7849(3) -0.1557(10) 0.9591(2) 0.0383 1.0000 Uani . .
O37 O 0.81851(18) -0.2576(7) 0.97266(18) 0.0426 1.0000 Uani . .
C38 C 0.8073(3) -0.4212(10) 0.9682(3) 0.0485 1.0000 Uani . .
C39 C 0.8475(3) -0.5090(12) 0.9932(4) 0.0578 1.0000 Uani . .
O40 O 0.8849(2) -0.4993(7) 0.9767(2) 0.0634 1.0000 Uani . .
C41 C 0.8850(3) -0.5912(13) 0.9432(3) 0.0615 1.0000 Uani . .
C42 C 0.9310(3) -0.6004(10) 0.9380(3) 0.0427 1.0000 Uani . .
O43 O 0.9455(2) -0.4507(7) 0.9314(2) 0.0533 1.0000 Uani . .
C44 C 0.9897(3) -0.4460(10) 0.9285(3) 0.0411 1.0000 Uani . .
C45 C 1.0041(3) -0.2828(10) 0.9283(2) 0.0404 1.0000 Uani . .
C46 C 0.7410(3) -0.1937(11) 0.9385(3) 0.0484 1.0000 Uani . .
C47 C 0.7101(3) -0.0808(11) 0.9275(2) 0.0433 1.0000 Uani . .
C48 C 0.5329(2) 0.1663(10) 0.8165(3) 0.0389 1.0000 Uani . .
C49 C 0.6284(3) 0.3205(10) 0.6031(2) 0.0389 1.0000 Uani . .
C50 C 0.8671(2) 0.2411(9) 0.7503(2) 0.0304 1.0000 Uani . .
C51 C 0.8986(2) 0.1545(8) 0.7799(2) 0.0328 1.0000 Uani . .
N52 N 0.5000 -0.5432(14) 0.7500 0.0600 1.0000 Uani S T
C53 C 0.5000 -0.4151(18) 0.7500 0.0469 1.0000 Uani S T
C54 C 0.5000 -0.2474(14) 0.7500 0.0476 1.0000 Uani S T
N55 N 0.9139(5) 0.0619(13) 1.0000(4) 0.1147 1.0000 Uani . U
C56 C 0.9270(5) -0.0583(14) 1.0090(4) 0.0853 1.0000 Uani . U
C57 C 0.9372(4) -0.2058(13) 1.0234(4) 0.0747 1.0000 Uani . U
H41 H 1.0247 -0.0462 0.8885 0.0470 1.0000 Uiso R .
H42 H 0.9899 0.0041 0.9130 0.0468 1.0000 Uiso R .
H51 H 0.9802 0.1123 0.8402 0.0471 1.0000 Uiso R .
H52 H 0.9636 -0.0546 0.8241 0.0472 1.0000 Uiso R .
H81 H 0.8613 0.2039 0.8624 0.0392 1.0000 Uiso R .
H91 H 0.8090 0.3422 0.8145 0.0398 1.0000 Uiso R .
H121 H 0.8301 0.4879 0.6942 0.0435 1.0000 Uiso R .
H122 H 0.7997 0.3423 0.6791 0.0426 1.0000 Uiso R .
H131 H 0.7656 0.6290 0.6960 0.0470 1.0000 Uiso R .
H132 H 0.7640 0.5780 0.6482 0.0474 1.0000 Uiso R .
H181 H 0.7182 0.4063 0.7339 0.0370 1.0000 Uiso R .
H201 H 0.6098 0.1044 0.6532 0.0385 1.0000 Uiso R .
H211 H 0.5631 -0.0220 0.6852 0.0451 1.0000 Uiso R .
H221 H 0.5599 0.0504 0.7536 0.0408 1.0000 Uiso R .
H241 H 0.6501 0.3775 0.7568 0.0321 1.0000 Uiso R .
H291 H 0.6646 0.3833 0.8302 0.0423 1.0000 Uiso R .
H301 H 0.6372 0.4050 0.9348 0.0530 1.0000 Uiso R .
H302 H 0.6578 0.5298 0.9103 0.0530 1.0000 Uiso R .
H311 H 0.7124 0.3704 0.9545 0.0501 1.0000 Uiso R .
H312 H 0.7126 0.3563 0.9055 0.0499 1.0000 Uiso R .
H341 H 0.7717 0.2157 0.9621 0.0473 1.0000 Uiso R .
H351 H 0.8246 0.0275 0.9788 0.0521 1.0000 Uiso R .
H381 H 0.7832 -0.4411 0.9807 0.0560 1.0000 Uiso R .
H382 H 0.7984 -0.4522 0.9382 0.0560 1.0000 Uiso R .
H391 H 0.8557 -0.4642 1.0219 0.0650 1.0000 Uiso R .
H392 H 0.8398 -0.6170 0.9944 0.0649 1.0000 Uiso R .
H411 H 0.8745 -0.6926 0.9488 0.0672 1.0000 Uiso R .
H412 H 0.8655 -0.5491 0.9170 0.0670 1.0000 Uiso R .
H421 H 0.9502 -0.6448 0.9633 0.0502 1.0000 Uiso R .
H422 H 0.9308 -0.6652 0.9133 0.0502 1.0000 Uiso R .
H441 H 1.0085 -0.4998 0.9525 0.0483 1.0000 Uiso R .
H442 H 0.9915 -0.4959 0.9021 0.0482 1.0000 Uiso R .
H451 H 1.0353 -0.2808 0.9307 0.0543 1.0000 Uiso R .
H452 H 0.9984 -0.2300 0.9525 0.0541 1.0000 Uiso R .
H461 H 0.7333 -0.2962 0.9326 0.0570 1.0000 Uiso R .
H471 H 0.6812 -0.1063 0.9144 0.0540 1.0000 Uiso R .
H483 H 0.5172 0.1883 0.8374 0.0588 1.0000 Uiso R .
H484 H 0.5366 0.0575 0.8154 0.0591 1.0000 Uiso R .
H485 H 0.5164 0.2032 0.7888 0.0591 1.0000 Uiso R .
H493 H 0.6013 0.3121 0.6108 0.0607 1.0000 Uiso R .
H494 H 0.6348 0.2233 0.5918 0.0611 1.0000 Uiso R .
H495 H 0.6260 0.4009 0.5820 0.0611 1.0000 Uiso R .
H501 H 0.8683 0.2493 0.7221 0.0399 1.0000 Uiso R .
H511 H 0.9209 0.1061 0.7713 0.0372 1.0000 Uiso R .
H541 H 0.5085 -0.2068 0.7257 0.0611 0.5000 Uiso R .
H542 H 0.5201 -0.2068 0.7755 0.0611 0.5000 Uiso R .
H543 H 0.4714 -0.2068 0.7488 0.0611 0.5000 Uiso R .
H571 H 0.9492 -0.2591 1.0035 0.0915 1.0000 Uiso R .
H572 H 0.9581 -0.2026 1.0507 0.0915 1.0000 Uiso R .
H573 H 0.9116 -0.2583 1.0259 0.0915 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'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 '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
C4 . O3 C45 . 110.9(6) yes
O3 . C4 C5 . 107.4(6) yes
O3 . C4 H41 . 111.1 no
C5 . C4 H41 . 109.2 no
O3 . C4 H42 . 109.4 no
C5 . C4 H42 . 110.2 no
H41 . C4 H42 . 109.4 no
C4 . C5 O6 . 107.7(6) yes
C4 . C5 H51 . 110.7 no
O6 . C5 H51 . 109.6 no
C4 . C5 H52 . 109.2 no
O6 . C5 H52 . 110.5 no
H51 . C5 H52 . 109.1 no
C5 . O6 C7 . 117.4(5) yes
O6 . C7 C8 . 115.4(6) yes
O6 . C7 C51 . 125.9(6) yes
C8 . C7 C51 . 118.6(7) yes
C7 . C8 C9 . 121.1(7) yes
C7 . C8 H81 . 119.2 no
C9 . C8 H81 . 119.8 no
C8 . C9 C10 . 120.2(7) yes
C8 . C9 H91 . 120.1 no
C10 . C9 H91 . 119.7 no
C9 . C10 O11 . 114.0(6) yes
C9 . C10 C50 . 119.3(7) yes
O11 . C10 C50 . 126.7(7) yes
C10 . O11 C12 . 118.6(6) yes
O11 . C12 C13 . 106.0(6) yes
O11 . C12 H121 . 111.3 no
C13 . C12 H121 . 110.8 no
O11 . C12 H122 . 109.9 no
C13 . C12 H122 . 108.8 no
H121 . C12 H122 . 109.9 no
C12 . C13 N14 . 111.3(6) yes
C12 . C13 H131 . 107.8 no
N14 . C13 H131 . 108.0 no
C12 . C13 H132 . 111.2 no
N14 . C13 H132 . 108.8 no
H131 . C13 H132 . 109.8 no
C13 . N14 N15 . 117.3(6) yes
C13 . N14 C18 . 131.0(6) yes
N15 . N14 C18 . 111.7(6) yes
N14 . N15 N16 . 104.5(5) yes
N15 . N16 C17 . 112.9(6) yes
N15 . N16 C49 . 116.5(5) yes
C17 . N16 C49 . 130.5(6) yes
N16 . C17 C18 . 104.0(6) yes
N16 . C17 C19 . 125.7(6) yes
C18 . C17 C19 . 130.3(6) yes
N14 . C18 C17 . 106.8(6) yes
N14 . C18 H181 . 126.9 no
C17 . C18 H181 . 126.3 no
C17 . C19 C20 . 123.7(6) yes
C17 . C19 C24 . 117.5(6) yes
C20 . C19 C24 . 118.8(6) yes
C19 . C20 C21 . 120.6(7) yes
C19 . C20 H201 . 120.1 no
C21 . C20 H201 . 119.4 no
C20 . C21 C22 . 120.3(7) yes
C20 . C21 H211 . 119.5 no
C22 . C21 H211 . 120.2 no
C21 . C22 C23 . 119.4(7) yes
C21 . C22 H221 . 120.4 no
C23 . C22 H221 . 120.2 no
C22 . C23 C24 . 119.9(6) yes
C22 . C23 C25 . 122.6(6) yes
C24 . C23 C25 . 117.2(6) yes
C19 . C24 C23 . 121.0(6) yes
C19 . C24 H241 . 119.4 no
C23 . C24 H241 . 119.6 no
C23 . C25 N26 . 128.5(6) yes
C23 . C25 C29 . 127.0(6) yes
N26 . C25 C29 . 104.5(6) yes
C25 . N26 N27 . 112.4(6) yes
C25 . N26 C48 . 130.4(6) yes
N27 . N26 C48 . 117.2(6) yes
N26 . N27 N28 . 103.9(6) yes
N27 . N28 C29 . 113.2(6) yes
N27 . N28 C30 . 119.2(6) yes
C29 . N28 C30 . 127.5(6) yes
C25 . C29 N28 . 106.0(6) yes
C25 . C29 H291 . 127.6 no
N28 . C29 H291 . 126.4 no
N28 . C30 C31 . 108.4(6) yes
N28 . C30 H301 . 109.4 no
C31 . C30 H301 . 109.9 no
N28 . C30 H302 . 109.8 no
C31 . C30 H302 . 110.1 no
H301 . C30 H302 . 109.2 no
C30 . C31 O32 . 107.4(7) yes
C30 . C31 H311 . 110.0 no
O32 . C31 H311 . 110.8 no
C30 . C31 H312 . 110.5 no
O32 . C31 H312 . 108.8 no
H311 . C31 H312 . 109.4 no
C31 . O32 C33 . 119.2(6) yes
O32 . C33 C34 . 124.4(7) yes
O32 . C33 C47 . 116.6(7) yes
C34 . C33 C47 . 119.0(8) yes
C33 . C34 C35 . 119.9(8) yes
C33 . C34 H341 . 119.8 no
C35 . C34 H341 . 120.3 no
C34 . C35 C36 . 121.3(7) yes
C34 . C35 H351 . 119.5 no
C36 . C35 H351 . 119.2 no
C35 . C36 O37 . 115.8(7) yes
C35 . C36 C46 . 118.0(8) yes
O37 . C36 C46 . 126.2(8) yes
C36 . O37 C38 . 116.5(6) yes
O37 . C38 C39 . 106.5(7) yes
O37 . C38 H381 . 109.2 no
C39 . C38 H381 . 109.4 no
O37 . C38 H382 . 111.4 no
C39 . C38 H382 . 111.7 no
H381 . C38 H382 . 108.6 no
C38 . C39 O40 . 115.8(8) yes
C38 . C39 H391 . 106.2 no
O40 . C39 H391 . 107.2 no
C38 . C39 H392 . 108.6 no
O40 . C39 H392 . 108.4 no
H391 . C39 H392 . 110.5 no
C39 . O40 C41 . 116.6(8) yes
O40 . C41 C42 . 109.3(8) yes
O40 . C41 H411 . 107.9 no
C42 . C41 H411 . 111.1 no
O40 . C41 H412 . 109.9 no
C42 . C41 H412 . 109.2 no
H411 . C41 H412 . 109.3 no
C41 . C42 O43 . 109.3(7) yes
C41 . C42 H421 . 109.7 no
O43 . C42 H421 . 109.7 no
C41 . C42 H422 . 109.0 no
O43 . C42 H422 . 109.7 no
H421 . C42 H422 . 109.4 no
C42 . O43 C44 . 113.6(6) yes
O43 . C44 C45 . 109.6(6) yes
O43 . C44 H441 . 109.9 no
C45 . C44 H441 . 109.7 no
O43 . C44 H442 . 109.5 no
C45 . C44 H442 . 109.2 no
H441 . C44 H442 . 108.9 no
C44 . C45 O3 . 109.8(6) yes
C44 . C45 H451 . 109.0 no
O3 . C45 H451 . 110.7 no
C44 . C45 H452 . 108.9 no
O3 . C45 H452 . 109.0 no
H451 . C45 H452 . 109.4 no
C36 . C46 C47 . 120.4(8) yes
C36 . C46 H461 . 119.4 no
C47 . C46 H461 . 120.2 no
C33 . C47 C46 . 121.3(8) yes
C33 . C47 H471 . 118.5 no
C46 . C47 H471 . 120.2 no
N26 . C48 H483 . 109.1 no
N26 . C48 H484 . 108.9 no
H483 . C48 H484 . 108.4 no
N26 . C48 H485 . 111.3 no
H483 . C48 H485 . 109.4 no
H484 . C48 H485 . 109.6 no
N16 . C49 H493 . 109.7 no
N16 . C49 H494 . 109.2 no
H493 . C49 H494 . 109.2 no
N16 . C49 H495 . 109.1 no
H493 . C49 H495 . 109.4 no
H494 . C49 H495 . 110.2 no
C10 . C50 C51 . 120.1(7) yes
C10 . C50 H501 . 119.7 no
C51 . C50 H501 . 120.3 no
C50 . C51 C7 . 120.7(7) yes
C50 . C51 H511 . 120.1 no
C7 . C51 H511 . 119.3 no
N52 . C53 C54 . 179.992 yes
C53 . C54 H542 6_656 111.4 no
C53 . C54 H541 6_656 111.4 no
H542 6_656 C54 H541 6_656 107.5 no
C53 . C54 H543 6_656 111.4 no
H542 6_656 C54 H543 6_656 107.5 no
H541 6_656 C54 H543 6_656 107.5 no
C53 . C54 H541 . 111.4 no
H542 6_656 C54 H541 . 55.5 no
H541 6_656 C54 H541 . 137.2 no
H543 6_656 C54 H541 . 55.5 no
C53 . C54 H542 . 111.4 no
H542 6_656 C54 H542 . 137.2 no
H541 6_656 C54 H542 . 55.5 no
H543 6_656 C54 H542 . 55.5 no
H541 . C54 H542 . 107.5 no
C53 . C54 H543 . 111.4 no
H542 6_656 C54 H543 . 55.5 no
H541 6_656 C54 H543 . 55.5 no
H543 6_656 C54 H543 . 137.2 no
H541 . C54 H543 . 107.5 no
H542 . C54 H543 . 107.5 no
N55 . C56 C57 . 169.9(19) yes
C56 . C57 H571 . 108.8 no
C56 . C57 H572 . 109.3 no
H571 . C57 H572 . 109.5 no
C56 . C57 H573 . 110.2 no
H571 . C57 H573 . 109.5 no
H572 . C57 H573 . 109.5 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
O3 C4 . 1.435(10) yes
O3 C45 . 1.423(9) yes
C4 C5 . 1.510(11) yes
C4 H41 . 0.967 no
C4 H42 . 0.970 no
C5 O6 . 1.423(8) yes
C5 H51 . 0.967 no
C5 H52 . 0.966 no
O6 C7 . 1.371(9) yes
C7 C8 . 1.396(10) yes
C7 C51 . 1.384(10) yes
C8 C9 . 1.358(11) yes
C8 H81 . 0.920 no
C9 C10 . 1.414(10) yes
C9 H91 . 0.931 no
C10 O11 . 1.362(9) yes
C10 C50 . 1.367(10) yes
O11 C12 . 1.425(9) yes
C12 C13 . 1.520(11) yes
C12 H121 . 0.964 no
C12 H122 . 0.966 no
C13 N14 . 1.454(9) yes
C13 H131 . 0.976 no
C13 H132 . 0.970 no
N14 N15 . 1.323(8) yes
N14 C18 . 1.354(9) yes
N15 N16 . 1.306(8) yes
N16 C17 . 1.375(9) yes
N16 C49 . 1.471(9) yes
C17 C18 . 1.353(10) yes
C17 C19 . 1.463(10) yes
C18 H181 . 0.921 no
C19 C20 . 1.398(10) yes
C19 C24 . 1.391(9) yes
C20 C21 . 1.383(11) yes
C20 H201 . 0.928 no
C21 C22 . 1.390(10) yes
C21 H211 . 0.933 no
C22 C23 . 1.400(10) yes
C22 H221 . 0.914 no
C23 C24 . 1.381(10) yes
C23 C25 . 1.499(9) yes
C24 H241 . 0.928 no
C25 N26 . 1.370(9) yes
C25 C29 . 1.355(10) yes
N26 N27 . 1.314(8) yes
N26 C48 . 1.469(9) yes
N27 N28 . 1.311(9) yes
N28 C29 . 1.337(9) yes
N28 C30 . 1.478(9) yes
C29 H291 . 0.927 no
C30 C31 . 1.493(12) yes
C30 H301 . 0.967 no
C30 H302 . 0.969 no
C31 O32 . 1.414(11) yes
C31 H311 . 0.971 no
C31 H312 . 0.975 no
O32 C33 . 1.375(10) yes
C33 C34 . 1.405(11) yes
C33 C47 . 1.380(12) yes
C34 C35 . 1.368(12) yes
C34 H341 . 0.926 no
C35 C36 . 1.393(12) yes
C35 H351 . 0.932 no
C36 O37 . 1.362(10) yes
C36 C46 . 1.411(12) yes
O37 C38 . 1.456(10) yes
C38 C39 . 1.519(14) yes
C38 H381 . 0.971 no
C38 H382 . 0.971 no
C39 O40 . 1.424(10) yes
C39 H391 . 0.973 no
C39 H392 . 0.968 no
O40 C41 . 1.343(12) yes
C41 C42 . 1.514(13) yes
C41 H411 . 0.971 no
C41 H412 . 0.975 no
C42 O43 . 1.408(10) yes
C42 H421 . 0.960 no
C42 H422 . 0.972 no
O43 C44 . 1.430(9) yes
C44 C45 . 1.483(12) yes
C44 H441 . 0.963 no
C44 H442 . 0.971 no
C45 H451 . 0.971 no
C45 H452 . 0.962 no
C46 C47 . 1.361(13) yes
C46 H461 . 0.924 no
C47 H471 . 0.927 no
C48 H483 . 0.958 no
C48 H484 . 0.950 no
C48 H485 . 0.962 no
C49 H493 . 0.959 no
C49 H494 . 0.960 no
C49 H495 . 0.962 no
C50 C51 . 1.400(11) yes
C50 H501 . 0.923 no
C51 H511 . 0.925 no
N52 C53 . 1.107(17) yes
C53 C54 . 1.45(2) yes
C54 H542 6_656 0.962 no
C54 H541 6_656 0.962 no
C54 H543 6_656 0.962 no
C54 H541 . 0.962 no
C54 H542 . 0.962 no
C54 H543 . 0.962 no
N55 C56 . 1.128(16) yes
C56 C57 . 1.365(16) yes
C57 H571 . 0.950 no
C57 H572 . 0.950 no
C57 H573 . 0.950 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
C48 H483 O3 3_455 170 0.96 2.46 3.413(11) yes
C48 H485 N52 1_565 138 0.96 2.51 3.287(11) yes
C49 H493 O3 8_656 165 0.96 2.58 3.519(11) yes
