#------------------------------------------------------------------------------
#$Date: 2017-09-25 13:14:19 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229231.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_7229231
loop_
_publ_author_name
'Petryk, Małgorzata'
'Janiak, Agnieszka'
'Kwit, Marcin'
_publ_section_title
;
 Unexpected formation of a tubular architecture by optically active pure
 organic calixsalen
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01529A
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C84 H96 N12 O12, 2(C42 H48 N6 O6), 8(H2 O), 3(O)'
_chemical_formula_sum            'C84 H104 N12 O17.5'
_chemical_formula_weight         1561.79
_chemical_name_common            calixsalen
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.5891(7)
_cell_length_b                   33.5891(7)
_cell_length_c                   35.8422(9)
_cell_measurement_reflns_used    16843
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      41.5270
_cell_measurement_theta_min      3.0780
_cell_volume                     40438.2(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            125458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.121
_diffrn_reflns_theta_min         2.631
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_description       block
_exptl_crystal_F_000             13312
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 7270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         21208
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1211P)²+4.4902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                18491
_reflns_number_total             21208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01529a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        40438(2)
_cod_original_formula_sum        'C84 H104 N12 O17.50'
_cod_database_code               7229231
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.27828(7) 0.44973(8) 0.03434(7) 0.0576(6) Uani 1 1 d . . . . .
H1 H 0.2949 0.4334 0.0427 0.069 Uiso 1 1 calc R U . . .
O2 O 0.33559(9) 0.51947(12) -0.09404(10) 0.0905(11) Uani 1 1 d . . . . .
H2 H 0.3589 0.5279 -0.0909 0.109 Uiso 1 1 calc R U . . .
O3 O 0.33201(7) 0.53197(7) 0.16508(7) 0.0524(5) Uani 1 1 d . . . . .
H3 H 0.3213 0.5493 0.1786 0.063 Uiso 1 1 calc R U . . .
O4 O 0.47194(8) 0.58892(8) 0.10527(10) 0.0760(8) Uani 1 1 d . . . . .
H4 H 0.4832 0.5708 0.0931 0.091 Uiso 1 1 d R U . . .
O5 O 0.19409(8) 0.58525(7) 0.08388(7) 0.0592(6) Uani 1 1 d . . . . .
H5 H 0.1811 0.5751 0.0663 0.071 Uiso 1 1 calc R U . . .
O6 O 0.26329(10) 0.72511(9) 0.03679(9) 0.0785(8) Uani 1 1 d . . . . .
H6 H 0.2721 0.7377 0.0553 0.094 Uiso 0.5 1 d R U P . .
H22 H 0.2611 0.7267 0.0135 0.094 Uiso 0.5 1 d R U P . .
O7 O 0.13967(8) 0.49425(8) 0.07845(8) 0.0645(6) Uani 1 1 d . . . . .
H7 H 0.1300 0.5166 0.0840 0.077 Uiso 1 1 calc R U . . .
O8 O 0.03827(10) 0.37310(11) 0.12116(10) 0.0847(9) Uani 1 1 d . . . . .
H8 H 0.0270 0.3791 0.1413 0.102 Uiso 1 1 d R U . . .
O9 O 0.23100(8) 0.52825(9) 0.21249(9) 0.0710(7) Uani 1 1 d . . . . .
H9 H 0.2530 0.5217 0.2218 0.085 Uiso 1 1 calc R U . . .
O10 O 0.11211(11) 0.49895(14) 0.31264(10) 0.1017(12) Uani 1 1 d . . . . .
H10 H 0.0917 0.5116 0.3061 0.122 Uiso 1 1 d R U . . .
O11 O 0.27511(8) 0.39202(8) 0.11831(7) 0.0616(6) Uani 1 1 d D . . . .
H11 H 0.2669 0.3857 0.0970 0.074 Uiso 1 1 calc R U . . .
O12 O 0.2383(3) 0.2702(2) 0.2141(2) 0.114(3) Uani 0.6 1 d D . P A 2
H12 H 0.2490 0.2727 0.2332 0.171 Uiso 0.6 1 d R U P A 2
O12A O 0.2082(5) 0.2956(5) 0.2263(3) 0.150(7) Uani 0.4 1 d D . P A 1
H12A H 0.2256 0.2869 0.2410 0.180 Uiso 0.4 1 d R U P A 1
O1S O 0.30854(10) 0.37329(10) 0.29280(8) 0.0753(8) Uani 1 1 d . . . . .
H1S H 0.3296 0.3609 0.2958 0.113 Uiso 1 1 d R U . . .
H2S H 0.3103 0.3886 0.2750 0.113 Uiso 1 1 d R U . . .
O2S O 0.29811(9) 0.55394(12) -0.15245(10) 0.0880(10) Uani 1 1 d . . . . .
H3S H 0.2986 0.5417 -0.1734 0.132 Uiso 1 1 d R U . . .
H4S H 0.3092 0.5456 -0.1339 0.132 Uiso 1 1 d R U . . .
O3S O 0.29484(14) 0.77875(12) 0.08203(11) 0.1043(13) Uani 1 1 d . . . . .
H6S H 0.2767 0.7992 0.0799 0.156 Uiso 1 1 d R U . . .
H5S H 0.3194 0.7845 0.0816 0.156 Uiso 1 1 d R U . . .
O4S O 0.52802(10) 0.54809(9) 0.07055(10) 0.0810(9) Uani 1 1 d . . . . .
H8S H 0.5481 0.5489 0.0809 0.121 Uiso 1 1 d R U . . .
H7S H 0.5305 0.5518 0.0478 0.121 Uiso 1 1 d R U . . .
O5S O 0.5138(3) 0.5435(3) -0.0026(2) 0.129(4) Uani 0.5 1 d . . P B -1
O6S O 0.3729(2) 0.7677(3) 0.0778(3) 0.106(2) Uani 0.5 1 d . . P . .
O7S O 0.04025(19) 0.5480(2) 0.20341(19) 0.0821(16) Uani 0.5 1 d . . P . .
N1 N 0.16817(8) 0.57552(8) 0.01661(8) 0.0512(6) Uani 1 1 d . . . . .
N2 N 0.19983(8) 0.51132(8) -0.02941(8) 0.0504(6) Uani 1 1 d . . . . .
N3 N 0.34948(8) 0.42241(7) 0.04650(7) 0.0467(5) Uani 1 1 d . . . . .
N4 N 0.39816(7) 0.45367(7) 0.10696(7) 0.0438(5) Uani 1 1 d . . . . .
N5 N 0.31990(7) 0.60173(8) 0.19144(7) 0.0458(5) Uani 1 1 d . . . . .
N6 N 0.25351(8) 0.64830(8) 0.16222(8) 0.0503(6) Uani 1 1 d . . . . .
N7 N 0.23763(9) 0.35200(10) 0.06856(9) 0.0568(7) Uani 1 1 d . . . . .
N8 N 0.16402(8) 0.38365(9) 0.03977(8) 0.0545(6) Uani 1 1 d . . . . .
N9 N 0.09570(10) 0.54328(11) 0.11505(11) 0.0703(9) Uani 1 1 d . . . . .
N10 N 0.12171(10) 0.57067(11) 0.18663(10) 0.0679(8) Uani 1 1 d . . . . .
N11 N 0.27806(10) 0.48752(11) 0.25334(10) 0.0662(8) Uani 1 1 d . . . . .
N12 N 0.30921(10) 0.41313(10) 0.22376(9) 0.0605(7) Uani 1 1 d . . . . .
C1 C 0.14462(9) 0.55507(9) -0.01210(10) 0.0487(7) Uani 1 1 d . . . . .
H17 H 0.1478 0.5690 -0.0366 0.058 Uiso 1 1 calc R U . . .
C2 C 0.15863(9) 0.51238(9) -0.01567(9) 0.0482(6) Uani 1 1 d . . . . .
H18 H 0.1572 0.4991 0.0092 0.058 Uiso 1 1 calc R U . . .
C3 C 0.13228(10) 0.48981(11) -0.04355(11) 0.0573(8) Uani 1 1 d . . . . .
H3A H 0.1346 0.5022 -0.0685 0.069 Uiso 1 1 calc R U . . .
H3B H 0.1415 0.4619 -0.0455 0.069 Uiso 1 1 calc R U . . .
C4 C 0.08897(11) 0.49050(11) -0.03111(12) 0.0616(9) Uani 1 1 d . . . . .
H4A H 0.0724 0.4766 -0.0498 0.074 Uiso 1 1 calc R U . . .
H4B H 0.0864 0.4762 -0.0071 0.074 Uiso 1 1 calc R U . . .
C5 C 0.07407(10) 0.53295(12) -0.02646(11) 0.0592(8) Uani 1 1 d . . . . .
H5A H 0.0466 0.5325 -0.0164 0.071 Uiso 1 1 calc R U . . .
H5B H 0.0734 0.5463 -0.0511 0.071 Uiso 1 1 calc R U . . .
C6 C 0.10096(10) 0.55651(11) 0.00001(11) 0.0547(7) Uani 1 1 d . . . . .
H6A H 0.0985 0.5454 0.0255 0.066 Uiso 1 1 calc R U . . .
H6B H 0.0920 0.5846 0.0007 0.066 Uiso 1 1 calc R U . . .
C7 C 0.22550(10) 0.49360(10) -0.00950(10) 0.0549(8) Uani 1 1 d . . . . .
H19 H 0.2171 0.4827 0.0137 0.066 Uiso 1 1 calc R U . . .
C8 C 0.26766(10) 0.48896(11) -0.02025(11) 0.0560(8) Uani 1 1 d . . . . .
C9 C 0.29310(9) 0.46725(10) 0.00364(10) 0.0504(7) Uani 1 1 d . . . . .
C10 C 0.33369(9) 0.46476(9) -0.00559(9) 0.0477(6) Uani 1 1 d . . . . .
C11 C 0.34774(10) 0.48278(11) -0.03775(10) 0.0559(8) Uani 1 1 d . . . . .
H20 H 0.3753 0.4813 -0.0435 0.067 Uiso 1 1 calc R U . . .
C12 C 0.32221(11) 0.50297(12) -0.06189(12) 0.0634(9) Uani 1 1 d . . . . .
C13 C 0.28256(10) 0.50588(12) -0.05252(12) 0.0637(9) Uani 1 1 d . . . . .
H13 H 0.2650 0.5199 -0.0686 0.076 Uiso 1 1 calc R U . . .
C14 C 0.36132(9) 0.44184(9) 0.01786(9) 0.0471(6) Uani 1 1 d . . . . .
H14 H 0.3888 0.4414 0.0116 0.057 Uiso 1 1 calc R U . . .
C15 C 0.37832(10) 0.39810(9) 0.06686(9) 0.0464(6) Uani 1 1 d . . . . .
H15 H 0.4048 0.3996 0.0541 0.056 Uiso 1 1 calc R U . . .
C16 C 0.38227(9) 0.41331(8) 0.10663(9) 0.0444(6) Uani 1 1 d . . . . .
H16 H 0.3555 0.4133 0.1187 0.053 Uiso 1 1 calc R U . . .
C17 C 0.41020(10) 0.38662(9) 0.12881(10) 0.0514(7) Uani 1 1 d . . . . .
H17A H 0.4370 0.3872 0.1173 0.062 Uiso 1 1 calc R U . . .
H17B H 0.4125 0.3969 0.1546 0.062 Uiso 1 1 calc R U . . .
C18 C 0.39502(12) 0.34395(10) 0.12981(11) 0.0603(8) Uani 1 1 d . . . . .
H18A H 0.3689 0.3431 0.1427 0.072 Uiso 1 1 calc R U . . .
H18B H 0.4139 0.3271 0.1440 0.072 Uiso 1 1 calc R U . . .
C19 C 0.39060(12) 0.32773(10) 0.09007(11) 0.0611(8) Uani 1 1 d . . . . .
H19A H 0.4171 0.3259 0.0782 0.073 Uiso 1 1 calc R U . . .
H19B H 0.3790 0.3006 0.0910 0.073 Uiso 1 1 calc R U . . .
C20 C 0.36379(11) 0.35479(10) 0.06693(10) 0.0562(8) Uani 1 1 d . . . . .
H20A H 0.3364 0.3538 0.0771 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3629 0.3448 0.0409 0.067 Uiso 1 1 calc R U . . .
C21 C 0.37818(9) 0.47966(9) 0.12533(9) 0.0471(6) Uani 1 1 d . . . . .
H21 H 0.3539 0.4716 0.1366 0.056 Uiso 1 1 calc R U . . .
C22 C 0.39078(9) 0.52107(9) 0.12982(9) 0.0468(6) Uani 1 1 d . . . . .
C23 C 0.36571(9) 0.54699(9) 0.14994(9) 0.0446(6) Uani 1 1 d . . . . .
C24 C 0.37610(9) 0.58705(9) 0.15370(8) 0.0449(6) Uani 1 1 d . . . . .
C25 C 0.41113(9) 0.60072(9) 0.13792(10) 0.0492(7) Uani 1 1 d . . . . .
H25 H 0.4180 0.6281 0.1402 0.059 Uiso 1 1 calc R U . . .
C26 C 0.43649(10) 0.57503(10) 0.11881(10) 0.0544(7) Uani 1 1 d . . . . .
C27 C 0.42580(10) 0.53575(10) 0.11472(9) 0.0506(7) Uani 1 1 d . . . . .
H27 H 0.4428 0.5183 0.1012 0.061 Uiso 1 1 calc R U . . .
C28 C 0.35090(9) 0.61445(9) 0.17507(8) 0.0458(6) Uani 1 1 d . . . . .
H28 H 0.3578 0.6418 0.1767 0.055 Uiso 1 1 calc R U . . .
C29 C 0.29613(9) 0.62859(9) 0.21486(9) 0.0466(6) Uani 1 1 d . . . . .
H29 H 0.3080 0.6559 0.2142 0.056 Uiso 1 1 calc R U . . .
C30 C 0.25396(9) 0.63016(9) 0.19943(9) 0.0476(6) Uani 1 1 d . . . . .
H30 H 0.2432 0.6024 0.1977 0.057 Uiso 1 1 calc R U . . .
C31 C 0.22748(10) 0.65447(11) 0.22591(11) 0.0560(8) Uani 1 1 d . . . . .
H31A H 0.2371 0.6823 0.2267 0.067 Uiso 1 1 calc R U . . .
H31B H 0.1999 0.6547 0.2162 0.067 Uiso 1 1 calc R U . . .
C32 C 0.22758(11) 0.63750(12) 0.26510(11) 0.0627(9) Uani 1 1 d . . . . .
H32A H 0.2162 0.6103 0.2648 0.075 Uiso 1 1 calc R U . . .
H32B H 0.2107 0.6542 0.2815 0.075 Uiso 1 1 calc R U . . .
C33 C 0.26962(11) 0.63607(12) 0.28045(11) 0.0608(8) Uani 1 1 d . . . . .
H33A H 0.2799 0.6635 0.2834 0.073 Uiso 1 1 calc R U . . .
H33B H 0.2694 0.6233 0.3053 0.073 Uiso 1 1 calc R U . . .
C34 C 0.29682(10) 0.61300(11) 0.25466(10) 0.0546(7) Uani 1 1 d . . . . .
H34A H 0.2887 0.5847 0.2546 0.066 Uiso 1 1 calc R U . . .
H34B H 0.3244 0.6144 0.2643 0.066 Uiso 1 1 calc R U . . .
C35 C 0.23687(9) 0.62880(10) 0.13616(10) 0.0517(7) Uani 1 1 d . . . . .
H35 H 0.2262 0.6034 0.1421 0.062 Uiso 1 1 calc R U . . .
C36 C 0.23298(10) 0.64280(10) 0.09766(10) 0.0522(7) Uani 1 1 d . . . . .
C37 C 0.21174(9) 0.61919(9) 0.07194(10) 0.0497(7) Uani 1 1 d . . . . .
C38 C 0.20895(9) 0.63083(10) 0.03482(10) 0.0501(7) Uani 1 1 d . . . . .
C39 C 0.22687(10) 0.66602(10) 0.02287(10) 0.0544(7) Uani 1 1 d . . . . .
H39 H 0.2254 0.6735 -0.0027 0.065 Uiso 1 1 calc R U . . .
C40 C 0.24710(11) 0.69044(11) 0.04836(10) 0.0568(8) Uani 1 1 d . . . . .
C41 C 0.25022(11) 0.67817(11) 0.08546(11) 0.0578(8) Uani 1 1 d . . . . .
H41 H 0.2644 0.6943 0.1027 0.069 Uiso 1 1 calc R U . . .
C42 C 0.18670(9) 0.60756(10) 0.00740(10) 0.0494(7) Uani 1 1 d . . . . .
H42 H 0.1859 0.6163 -0.0178 0.059 Uiso 1 1 calc R U . . .
C43 C 0.22527(11) 0.34494(12) 0.03036(11) 0.0598(8) Uani 1 1 d . . . . .
H43 H 0.2089 0.3201 0.0290 0.072 Uiso 1 1 calc R U . . .
C44 C 0.20039(10) 0.38093(12) 0.01718(10) 0.0580(8) Uani 1 1 d . . . . .
H44 H 0.2163 0.4059 0.0199 0.070 Uiso 1 1 calc R U . . .
C45 C 0.18887(12) 0.37495(18) -0.02348(12) 0.0760(12) Uani 1 1 d . . . . .
H45A H 0.1735 0.3983 -0.0322 0.091 Uiso 1 1 calc R U . . .
H45B H 0.1716 0.3512 -0.0256 0.091 Uiso 1 1 calc R U . . .
C46 C 0.22607(14) 0.3694(2) -0.04859(13) 0.0902(16) Uani 1 1 d . . . . .
H46A H 0.2177 0.3645 -0.0747 0.108 Uiso 1 1 calc R U . . .
H46B H 0.2425 0.3939 -0.0481 0.108 Uiso 1 1 calc R U . . .
C47 C 0.25056(13) 0.33415(19) -0.03434(13) 0.0844(14) Uani 1 1 d . . . . .
H47A H 0.2347 0.3094 -0.0366 0.101 Uiso 1 1 calc R U . . .
H47B H 0.2748 0.3311 -0.0498 0.101 Uiso 1 1 calc R U . . .
C48 C 0.26228(12) 0.34056(17) 0.00609(12) 0.0771(12) Uani 1 1 d . . . . .
H48A H 0.2788 0.3648 0.0082 0.093 Uiso 1 1 calc R U . . .
H48B H 0.2783 0.3177 0.0149 0.093 Uiso 1 1 calc R U . . .
C49 C 0.15690(10) 0.41760(10) 0.05488(10) 0.0537(7) Uani 1 1 d . . . . .
H49 H 0.1755 0.4385 0.0511 0.064 Uiso 1 1 calc R U . . .
C50 C 0.12166(10) 0.42575(11) 0.07765(9) 0.0532(7) Uani 1 1 d . . . . .
C51 C 0.11433(11) 0.46533(11) 0.08904(11) 0.0577(8) Uani 1 1 d . . . . .
C52 C 0.08090(11) 0.47360(12) 0.11117(11) 0.0615(8) Uani 1 1 d . . . . .
C53 C 0.05532(12) 0.44275(14) 0.12212(13) 0.0707(10) Uani 1 1 d . . . . .
H53 H 0.0328 0.4484 0.1373 0.085 Uiso 1 1 calc R U . . .
C54 C 0.06289(12) 0.40399(13) 0.11085(12) 0.0666(9) Uani 1 1 d . . . . .
C55 C 0.09531(12) 0.39598(12) 0.08910(10) 0.0596(8) Uani 1 1 d . . . . .
H55 H 0.1001 0.3693 0.0815 0.072 Uiso 1 1 calc R U . . .
C56 C 0.07304(12) 0.51447(13) 0.12348(14) 0.0710(10) Uani 1 1 d . . . . .
H56 H 0.0502 0.5196 0.1383 0.085 Uiso 1 1 calc R U . . .
C57 C 0.08678(12) 0.58372(13) 0.12848(14) 0.0718(11) Uani 1 1 d . . . . .
H57 H 0.0609 0.5836 0.1423 0.086 Uiso 1 1 calc R U . . .
C58 C 0.12013(12) 0.59633(12) 0.15459(12) 0.0672(10) Uani 1 1 d . . . . .
H58 H 0.1460 0.5946 0.1409 0.081 Uiso 1 1 calc R U . . .
C59 C 0.11313(15) 0.64014(14) 0.16694(15) 0.0784(12) Uani 1 1 d . . . . .
H59A H 0.0882 0.6417 0.1816 0.094 Uiso 1 1 calc R U . . .
H59B H 0.1353 0.6486 0.1833 0.094 Uiso 1 1 calc R U . . .
C60 C 0.11035(17) 0.66844(15) 0.13403(16) 0.0856(13) Uani 1 1 d . . . . .
H60A H 0.1359 0.6686 0.1202 0.103 Uiso 1 1 calc R U . . .
H60B H 0.1050 0.6958 0.1431 0.103 Uiso 1 1 calc R U . . .
C61 C 0.07692(16) 0.65510(14) 0.10828(16) 0.0837(13) Uani 1 1 d . . . . .
H61A H 0.0756 0.6730 0.0864 0.100 Uiso 1 1 calc R U . . .
H61B H 0.0512 0.6568 0.1216 0.100 Uiso 1 1 calc R U . . .
C62 C 0.08400(17) 0.61220(14) 0.09527(16) 0.0884(15) Uani 1 1 d . . . . .
H62A H 0.0619 0.6038 0.0788 0.106 Uiso 1 1 calc R U . . .
H62B H 0.1090 0.6109 0.0807 0.106 Uiso 1 1 calc R U . . .
C63 C 0.15554(12) 0.55802(13) 0.19652(11) 0.0636(9) Uani 1 1 d . . . . .
H63 H 0.1775 0.5644 0.1810 0.076 Uiso 1 1 calc R U . . .
C64 C 0.16350(13) 0.53461(14) 0.22968(13) 0.0712(10) Uani 1 1 d . . . . .
C65 C 0.20208(12) 0.51926(13) 0.23610(11) 0.0665(9) Uani 1 1 d . . . . .
C66 C 0.20957(14) 0.49713(16) 0.26773(14) 0.0796(12) Uani 1 1 d . . . . .
C67 C 0.17886(17) 0.49067(17) 0.29325(15) 0.0885(14) Uani 1 1 d . . . . .
H67 H 0.1840 0.4755 0.3151 0.106 Uiso 1 1 calc R U . . .
C68 C 0.14135(16) 0.50577(17) 0.28753(14) 0.0828(13) Uani 1 1 d . . . . .
C69 C 0.13431(14) 0.52842(15) 0.25572(14) 0.0760(11) Uani 1 1 d . . . . .
H69 H 0.1087 0.5398 0.2520 0.091 Uiso 1 1 calc R U . . .
C70 C 0.24939(15) 0.48055(16) 0.27482(13) 0.0804(12) Uani 1 1 d . . . . .
H70 H 0.2535 0.4642 0.2961 0.096 Uiso 1 1 calc R U . . .
C71 C 0.31856(11) 0.47341(11) 0.26121(10) 0.0580(8) Uani 1 1 d . . . . .
H71 H 0.3183 0.4565 0.2842 0.070 Uiso 1 1 calc R U . . .
C72 C 0.33331(11) 0.44913(11) 0.22853(10) 0.0564(8) Uani 1 1 d . . . . .
H72 H 0.3310 0.4656 0.2054 0.068 Uiso 1 1 calc R U . . .
C73 C 0.37695(11) 0.43751(10) 0.23374(12) 0.0590(8) Uani 1 1 d . . . . .
H73A H 0.3795 0.4198 0.2557 0.071 Uiso 1 1 calc R U . . .
H73B H 0.3863 0.4227 0.2115 0.071 Uiso 1 1 calc R U . . .
C74 C 0.40273(11) 0.47407(12) 0.23935(13) 0.0652(9) Uani 1 1 d . . . . .
H74A H 0.4016 0.4910 0.2167 0.078 Uiso 1 1 calc R U . . .
H74B H 0.4307 0.4658 0.2432 0.078 Uiso 1 1 calc R U . . .
C75 C 0.38858(12) 0.49779(12) 0.27286(12) 0.0643(9) Uani 1 1 d . . . . .
H75A H 0.4052 0.5219 0.2758 0.077 Uiso 1 1 calc R U . . .
H75B H 0.3914 0.4815 0.2957 0.077 Uiso 1 1 calc R U . . .
C76 C 0.34519(12) 0.50977(12) 0.26771(12) 0.0649(9) Uani 1 1 d . . . . .
H76A H 0.3430 0.5280 0.2461 0.078 Uiso 1 1 calc R U . . .
H76B H 0.3359 0.5242 0.2902 0.078 Uiso 1 1 calc R U . . .
C77 C 0.29611(11) 0.40567(12) 0.19138(10) 0.0584(8) Uani 1 1 d D . . . .
H77 H 0.3016 0.4245 0.1723 0.070 Uiso 1 1 calc R U . . .
C78 C 0.27290(12) 0.36984(14) 0.18090(11) 0.0684(10) Uani 1 1 d D . . . .
C79 C 0.26307(11) 0.36510(11) 0.14303(10) 0.0579(8) Uani 1 1 d D . . . .
C80 C 0.24078(15) 0.33183(14) 0.13147(13) 0.0802(13) Uani 1 1 d D . . . .
C81 C 0.2343(3) 0.3000(3) 0.1550(2) 0.073(2) Uani 0.6 1 d D . P A 2
H81 H 0.2220 0.2764 0.1459 0.088 Uiso 0.6 1 calc R U P A 2
C82 C 0.2458(3) 0.3025(3) 0.1915(2) 0.078(2) Uani 0.6 1 d D . P A 2
C83 C 0.2661(3) 0.3365(3) 0.2032(3) 0.072(3) Uani 0.6 1 d D . P A 2
H83 H 0.2760 0.3370 0.2280 0.086 Uiso 0.6 1 calc R U P A 2
C84 C 0.22868(14) 0.32691(14) 0.09298(14) 0.0769(12) Uani 1 1 d D . . . .
H84 H 0.2136 0.3041 0.0861 0.092 Uiso 1 1 calc R U . . .
C81A C 0.2164(5) 0.3148(5) 0.1626(4) 0.085(4) Uani 0.4 1 d D . P A 1
H81A H 0.1928 0.3006 0.1566 0.102 Uiso 0.4 1 calc R U P A 1
C82A C 0.2264(5) 0.3187(5) 0.1985(4) 0.092(4) Uani 0.4 1 d D . P A 1
C83A C 0.2515(5) 0.3489(5) 0.2094(4) 0.083(5) Uani 0.4 1 d D . P A 1
H83A H 0.2546 0.3556 0.2350 0.100 Uiso 0.4 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C82A O12A O12A 141.3(13) 16
C42 N1 C1 118.2(3) .
C7 N2 C2 117.6(3) .
C14 N3 C15 118.6(3) .
C21 N4 C16 116.5(3) .
C28 N5 C29 120.2(3) .
C35 N6 C30 117.3(3) .
C84 N7 C43 118.8(4) .
C49 N8 C44 116.3(3) .
C56 N9 C57 120.3(4) .
C63 N10 C58 117.3(4) .
C70 N11 C71 122.2(4) .
C77 N12 C72 117.5(3) .
N1 C1 C2 109.6(3) .
N1 C1 C6 107.6(3) .
C2 C1 C6 110.6(3) .
N2 C2 C1 110.1(3) .
N2 C2 C3 108.2(3) .
C1 C2 C3 110.1(3) .
C4 C3 C2 110.7(3) .
C5 C4 C3 111.2(3) .
C4 C5 C6 111.0(3) .
C5 C6 C1 111.9(3) .
N2 C7 C8 123.7(3) .
C13 C8 C9 120.0(3) .
C13 C8 C7 121.5(3) .
C9 C8 C7 118.5(3) .
O1 C9 C10 121.8(3) .
O1 C9 C8 119.9(3) .
C10 C9 C8 118.4(3) .
C11 C10 C9 120.0(3) .
C11 C10 C14 119.3(3) .
C9 C10 C14 120.6(3) .
C10 C11 C12 121.3(3) .
O2 C12 C13 120.0(3) .
O2 C12 C11 121.5(3) .
C13 C12 C11 118.5(3) .
C12 C13 C8 121.7(3) .
N3 C14 C10 122.0(3) .
N3 C15 C16 109.8(2) .
N3 C15 C20 108.6(3) .
C16 C15 C20 110.2(3) .
N4 C16 C15 110.6(3) .
N4 C16 C17 108.6(2) .
C15 C16 C17 110.2(2) .
C18 C17 C16 111.1(3) .
C17 C18 C19 110.2(3) .
C20 C19 C18 110.5(3) .
C19 C20 C15 112.2(3) .
N4 C21 C22 123.5(3) .
C27 C22 C23 119.2(3) .
C27 C22 C21 122.8(3) .
C23 C22 C21 118.1(3) .
O3 C23 C24 122.0(3) .
O3 C23 C22 118.4(3) .
C24 C23 C22 119.7(3) .
C25 C24 C23 119.5(3) .
C25 C24 C28 119.7(3) .
C23 C24 C28 120.7(3) .
C24 C25 C26 121.0(3) .
O4 C26 C27 121.1(3) .
O4 C26 C25 119.7(3) .
C27 C26 C25 119.1(3) .
C26 C27 C22 121.4(3) .
N5 C28 C24 120.2(3) .
N5 C29 C34 108.4(2) .
N5 C29 C30 108.7(2) .
C34 C29 C30 111.6(3) .
N6 C30 C29 110.8(3) .
N6 C30 C31 109.6(3) .
C29 C30 C31 109.4(3) .
C32 C31 C30 111.8(3) .
C31 C32 C33 110.5(3) .
C34 C33 C32 110.9(3) .
C33 C34 C29 112.8(3) .
N6 C35 C36 124.5(3) .
C41 C36 C37 119.0(3) .
C41 C36 C35 122.2(3) .
C37 C36 C35 118.7(3) .
O5 C37 C38 120.6(3) .
O5 C37 C36 119.2(3) .
C38 C37 C36 120.1(3) .
C37 C38 C39 120.2(3) .
C37 C38 C42 121.9(3) .
C39 C38 C42 117.9(3) .
C38 C39 C40 120.3(3) .
O6 C40 C41 121.1(3) .
O6 C40 C39 119.9(3) .
C41 C40 C39 118.9(3) .
C36 C41 C40 121.3(3) .
N1 C42 C38 121.5(3) .
N7 C43 C48 108.7(3) .
N7 C43 C44 108.4(3) .
C48 C43 C44 110.0(4) .
N8 C44 C45 109.0(3) .
N8 C44 C43 109.3(3) .
C45 C44 C43 109.1(3) .
C44 C45 C46 111.5(3) .
C47 C46 C45 109.4(4) .
C48 C47 C46 110.4(4) .
C47 C48 C43 110.3(3) .
N8 C49 C50 123.5(3) .
C55 C50 C51 118.6(3) .
C55 C50 C49 122.8(3) .
C51 C50 C49 118.6(3) .
O7 C51 C52 121.5(3) .
O7 C51 C50 119.2(3) .
C52 C51 C50 119.3(3) .
C53 C52 C51 120.2(4) .
C53 C52 C56 119.8(4) .
C51 C52 C56 120.0(4) .
C54 C53 C52 120.0(4) .
C55 C54 O8 118.9(4) .
C55 C54 C53 119.8(4) .
O8 C54 C53 121.3(4) .
C54 C55 C50 122.1(4) .
N9 C56 C52 122.3(4) .
N9 C57 C58 108.0(3) .
N9 C57 C62 109.6(4) .
C58 C57 C62 110.5(4) .
N10 C58 C57 110.6(4) .
N10 C58 C59 110.2(4) .
C57 C58 C59 109.1(3) .
C60 C59 C58 112.4(4) .
C59 C60 C61 109.4(4) .
C60 C61 C62 110.3(4) .
C57 C62 C61 111.1(4) .
N10 C63 C64 125.3(4) .
C69 C64 C65 119.4(4) .
C69 C64 C63 120.6(4) .
C65 C64 C63 120.0(4) .
O9 C65 C66 121.0(4) .
O9 C65 C64 119.1(4) .
C66 C65 C64 119.9(4) .
C65 C66 C67 119.2(4) .
C65 C66 C70 120.8(4) .
C67 C66 C70 120.0(4) .
C68 C67 C66 121.5(5) .
O10 C68 C67 120.3(4) .
O10 C68 C69 121.0(4) .
C67 C68 C69 118.7(5) .
C64 C69 C68 121.3(4) .
N11 C70 C66 121.4(4) .
N11 C71 C72 109.2(3) .
N11 C71 C76 108.3(3) .
C72 C71 C76 110.9(3) .
N12 C72 C71 110.8(3) .
N12 C72 C73 109.5(3) .
C71 C72 C73 111.0(3) .
C74 C73 C72 110.9(3) .
C73 C74 C75 110.6(3) .
C74 C75 C76 110.0(3) .
C75 C76 C71 111.5(3) .
N12 C77 C78 125.2(3) .
C83 C78 C79 115.1(6) .
C79 C78 C83A 121.0(6) .
C83 C78 C77 126.3(6) .
C79 C78 C77 117.4(3) .
C83A C78 C77 118.8(7) .
O11 C79 C78 119.7(3) .
O11 C79 C80 120.4(4) .
C78 C79 C80 119.9(4) .
C81 C80 C79 121.2(5) .
C81 C80 C84 116.8(5) .
C79 C80 C84 121.4(4) .
C79 C80 C81A 112.0(7) .
C84 C80 C81A 120.9(7) .
C82 C81 C80 119.6(7) .
C81 C82 O12 117.5(8) .
C81 C82 C83 118.4(8) .
O12 C82 C83 124.0(9) .
C78 C83 C82 124.4(9) .
N7 C84 C80 121.5(4) .
C82A C81A C80 122.8(12) .
C81A C82A C83A 120.2(12) .
C81A C82A O12A 121.3(12) .
C83A C82A O12A 118.1(13) .
C82A C83A C78 117.7(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.343(4) .
O2 C12 1.355(5) .
O3 C23 1.353(4) .
O4 C26 1.368(4) .
O5 C37 1.354(4) .
O6 C40 1.350(4) .
O7 C51 1.346(5) .
O8 C54 1.377(5) .
O9 C65 1.323(5) .
O10 C68 1.352(6) .
O11 C79 1.329(4) .
O12 C82 1.377(10) .
O12A C82A 1.405(14) .
O12A O12A 1.71(2) 16
N1 C42 1.286(4) .
N1 C1 1.469(4) .
N2 C7 1.267(4) .
N2 C2 1.469(4) .
N3 C14 1.280(4) .
N3 C15 1.462(4) .
N4 C21 1.283(4) .
N4 C16 1.457(4) .
N5 C28 1.269(4) .
N5 C29 1.468(4) .
N6 C35 1.271(4) .
N6 C30 1.466(4) .
N7 C84 1.252(6) .
N7 C43 1.450(5) .
N8 C49 1.285(5) .
N8 C44 1.468(4) .
N9 C56 1.268(6) .
N9 C57 1.472(5) .
N10 C63 1.264(5) .
N10 C58 1.437(6) .
N11 C70 1.255(6) .
N11 C71 1.468(5) .
N12 C77 1.266(5) .
N12 C72 1.465(5) .
C1 C2 1.514(4) .
C1 C6 1.530(5) .
C2 C3 1.535(5) .
C3 C4 1.522(5) .
C4 C5 1.520(6) .
C5 C6 1.530(5) .
C7 C8 1.476(5) .
C8 C13 1.383(5) .
C8 C9 1.412(5) .
C9 C10 1.405(5) .
C10 C11 1.385(5) .
C10 C14 1.470(4) .
C11 C12 1.394(5) .
C12 C13 1.377(5) .
C15 C16 1.520(4) .
C15 C20 1.534(4) .
C16 C17 1.522(4) .
C17 C18 1.522(5) .
C18 C19 1.532(6) .
C19 C20 1.525(5) .
C21 C22 1.463(4) .
C22 C27 1.385(5) .
C22 C23 1.410(4) .
C23 C24 1.397(4) .
C24 C25 1.384(4) .
C24 C28 1.466(4) .
C25 C26 1.393(4) .
C26 C27 1.375(5) .
C29 C34 1.520(5) .
C29 C30 1.522(4) .
C30 C31 1.536(4) .
C31 C32 1.516(6) .
C32 C33 1.516(5) .
C33 C34 1.513(4) .
C35 C36 1.464(5) .
C36 C41 1.392(5) .
C36 C37 1.410(4) .
C37 C38 1.390(5) .
C38 C39 1.394(5) .
C38 C42 1.461(5) .
C39 C40 1.403(5) .
C40 C41 1.396(5) .
C43 C48 1.524(5) .
C43 C44 1.544(5) .
C44 C45 1.521(5) .
C45 C46 1.551(6) .
C46 C47 1.531(8) .
C47 C48 1.517(6) .
C49 C50 1.464(5) .
C50 C55 1.397(5) .
C50 C51 1.412(5) .
C51 C52 1.402(5) .
C52 C53 1.402(6) .
C52 C56 1.466(5) .
C53 C54 1.386(6) .
C54 C55 1.366(5) .
C57 C58 1.520(5) .
C57 C62 1.530(7) .
C58 C59 1.555(6) .
C59 C60 1.518(7) .
C60 C61 1.521(7) .
C61 C62 1.533(7) .
C63 C64 1.450(6) .
C64 C69 1.369(7) .
C64 C65 1.413(6) .
C65 C66 1.379(6) .
C66 C67 1.396(7) .
C66 C70 1.471(6) .
C67 C68 1.373(7) .
C68 C69 1.391(7) .
C71 C72 1.511(5) .
C71 C76 1.532(6) .
C72 C73 1.528(5) .
C73 C74 1.516(5) .
C74 C75 1.518(6) .
C75 C76 1.523(5) .
C77 C78 1.482(6) .
C78 C83 1.393(11) .
C78 C79 1.406(5) .
C78 C83A 1.434(13) .
C79 C80 1.407(6) .
C80 C81 1.380(9) .
C80 C84 1.448(6) .
C80 C81A 1.499(14) .
C81 C82 1.367(12) .
C82 C83 1.396(13) .
C81A C82A 1.334(18) .
C82A C83A 1.375(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N3 0.84 1.87 2.599(3) 143.6 .
O2 H2 O4 0.84 1.83 2.583(4) 149.0 8_665
O3 H3 N5 0.84 1.82 2.559(3) 145.8 .
O4 H4 O4S 0.84 1.87 2.642(4) 152.0 .
O5 H5 N1 0.84 1.83 2.584(4) 148.1 .
O6 H6 O3S 0.84 1.84 2.645(5) 159.0 .
O6 H22 O6 0.84 1.89 2.694(6) 159.6 8_665
O7 H7 N9 0.84 1.84 2.572(4) 145.2 .
O8 H8 O10 0.84 1.89 2.728(5) 175.2 16
O9 H9 N11 0.84 1.82 2.552(4) 145.0 .
O10 H10 O7S 0.84 1.79 2.624(8) 174.7 15_455
O11 H11 N7 0.84 1.81 2.564(4) 148.1 .
O12 H12 O12 0.78 2.03 2.605(13) 130.9 16
O1S H1S N8 0.83 2.01 2.819(5) 165.3 4
O1S H2S N12 0.82 2.01 2.813(4) 164.4 .
O2S H3S N2 0.86 1.97 2.832(4) 177.6 14_544
O2S H4S O2 0.81 1.90 2.703(5) 172.3 .
O3S H6S N6 0.92 1.95 2.824(4) 158.1 5_565
O3S H5S O6S 0.85 1.89 2.653(8) 149.4 .
O4S H8S N4 0.77 2.03 2.803(4) 175.5 3_665
O4S H7S O5S 0.83 1.91 2.669(10) 151.2 .
O4S H7S O5S 0.83 2.11 2.744(11) 133.2 7
C2 H18 O7 1.00 2.55 3.487(4) 155.0 .
C13 H13 O2S 0.95 2.62 3.543(5) 163.4 14_544
C30 H30 O9 1.00 2.58 3.540(4) 160.6 .
C44 H44 O1 1.00 2.60 3.545(5) 157.2 .
C55 H55 O1S 0.95 2.63 3.535(5) 160.4 10_544
C56 H56 O7S 0.95 2.54 3.270(8) 133.3 .
C57 H57 O7S 1.00 2.59 3.331(9) 130.9 .
C58 H58 O5 1.00 2.62 3.568(5) 157.4 .
C69 H69 O7S 0.95 2.59 3.271(9) 128.8 15_455
C72 H72 O3 1.00 2.66 3.594(4) 156.2 .
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 0.500 0.000 0.088 38 3 ' '
2 0.382 0.122 0.124 8281 2135 ' '
3 0.000 0.000 0.198 47 2 ' '
4 0.000 0.000 0.338 38 3 ' '
5 0.500 0.000 0.412 38 3 ' '
6 0.500 0.000 0.552 47 2 ' '
7 0.000 0.000 0.662 38 3 ' '
8 0.000 0.000 0.802 47 2 ' '
9 0.500 0.000 0.948 47 2 ' '
10 0.250 0.047 0.375 42 3 ' '
11 0.870 0.130 0.000 14 0 ' '
12 0.630 0.130 0.750 14 0 ' '
13 0.750 0.191 0.875 62 5 ' '
14 0.250 0.188 0.375 27 2 ' '
15 0.809 0.250 0.125 62 5 ' '
16 0.691 0.250 0.625 62 5 ' '
17 0.311 0.250 0.125 27 2 ' '
18 0.189 0.250 0.625 27 2 ' '
19 0.453 0.250 0.125 42 3 ' '
20 0.047 0.250 0.625 42 3 ' '
21 0.750 0.309 0.375 62 5 ' '
22 0.250 0.311 0.875 27 3 ' '
23 0.870 0.370 0.250 14 1 ' '
24 0.630 0.370 0.500 14 1 ' '
25 0.250 0.453 0.875 42 4 ' '
26 0.000 0.500 0.052 47 2 ' '
27 0.500 0.500 0.302 47 2 ' '
28 1.000 0.500 0.448 47 2 ' '
29 0.500 0.500 0.698 47 2 ' '
30 0.500 0.500 0.838 38 3 ' '
31 0.000 0.500 0.912 38 3 ' '
32 0.500 0.500 0.162 38 3 ' '
33 0.000 0.500 0.588 38 3 ' '
34 0.750 0.547 0.875 42 3 ' '
35 0.130 0.630 0.250 14 0 ' '
36 0.370 0.630 0.500 14 0 ' '
37 0.250 0.691 0.375 62 5 ' '
38 0.750 0.688 0.875 27 2 ' '
39 0.191 0.750 0.125 62 5 ' '
40 0.309 0.750 0.625 62 5 ' '
41 0.689 0.750 0.125 27 2 ' '
42 0.811 0.750 0.625 27 2 ' '
43 0.547 0.750 0.125 42 3 ' '
44 0.953 0.750 0.625 42 3 ' '
45 0.250 0.809 0.875 62 5 ' '
46 0.750 0.811 0.375 27 3 ' '
47 0.130 0.870 0.000 14 1 ' '
48 0.370 0.870 0.750 14 1 ' '
49 0.750 0.953 0.375 42 4 ' '
