#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:53:02 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/92/7059241.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_7059241
loop_
_publ_author_name
'Villa, Marco'
'D’Agostino, Simone'
'Sabatino, Piera'
'Noel, Raymond'
'Busto, José'
'Roy, Myriam'
'Gingras, Marc'
'Ceroni, Paola'
_publ_section_title
;
 Pentasulfurated benzene-cored asterisks: relationship between crystal
 structure and luminescence properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3249
_journal_page_last               3254
_journal_paper_doi               10.1039/C9NJ05905A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C42 H35 N S5'
_chemical_formula_sum            'C42 H35 N S5'
_chemical_formula_weight         714.076
_chemical_name_systematic        A5CN_RT
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           Expo2014
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 94.154(11)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.931(4)
_cell_length_b                   5.8914(14)
_cell_length_c                   23.919(7)
_cell_measurement_temperature    300
_cell_volume                     1817.4(9)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'PXRD bragg-brentano'
_diffrn_measurement_device_type  'Panalytical X'pert, xcelerator'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1 and K\a2'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    3.163
_exptl_crystal_colour            'off-white powder'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'polycrystalline powder'
_pd_meas_2theta_range_max        69.987
_pd_meas_2theta_range_min        5.013
_pd_proc_ls_prof_R_factor        5.13366
_pd_proc_ls_prof_wR_expected     3.62100
_pd_proc_ls_prof_wR_factor       7.21311
_pd_proc_number_of_points        2500
_refine_ls_goodness_of_fit_all   1.99202
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     36
_refine_ls_number_reflns         934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.94034
_refine_ls_R_I_factor            10.33925
_reflns_d_resolution_high        12.897
_reflns_d_resolution_low         1.341
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_total             934
_cod_data_source_file            c9nj05905a2.cif
_cod_data_source_block           global
_cod_depositor_comments
;Adding full bibliography for 7059238--7059241.cif.

 Adding full bibliography for 7059238--7059241.cif.
;
_cod_database_code               7059241
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_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
S S1 0.2252 0.6910 0.1419 0.0380 1.0000 Uiso
S S2 0.0971 0.2269 0.1232 0.0380 1.0000 Uiso
S S3 -0.0368 0.0502 0.2211 0.0380 1.0000 Uiso
S S4 0.0298 0.2097 0.3447 0.0380 1.0000 Uiso
S S5 0.1698 0.6679 0.3641 0.0380 1.0000 Uiso
N N1 0.3041 1.0117 0.2680 0.0380 1.0000 Uiso
C C1 -0.1027 0.3319 0.4269 0.0380 1.0000 Uiso
H H1 -0.1047 0.1802 0.4372 0.0456 1.0000 Uiso
C C2 -0.1728 0.4057 0.2043 0.0380 1.0000 Uiso
H H2 -0.1223 0.4692 0.1835 0.0456 1.0000 Uiso
C C3 0.1027 0.3676 0.1896 0.0380 1.0000 Uiso
C C4 0.1692 0.5511 0.1980 0.0380 1.0000 Uiso
C C5 0.1877 0.6429 0.2512 0.0380 1.0000 Uiso
C C6 0.1397 0.5511 0.2959 0.0380 1.0000 Uiso
C C7 0.0731 0.3676 0.2875 0.0380 1.0000 Uiso
C C8 0.0546 0.2759 0.2343 0.0380 1.0000 Uiso
C C9 0.0005 0.3869 0.0833 0.0380 1.0000 Uiso
C C10 -0.0497 0.2833 0.0368 0.0380 1.0000 Uiso
H H3 -0.0309 0.1380 0.0266 0.0456 1.0000 Uiso
C C11 -0.1282 0.3970 0.0056 0.0380 1.0000 Uiso
H H4 -0.1618 0.3277 -0.0255 0.0456 1.0000 Uiso
C C12 -0.1564 0.6143 0.0209 0.0380 1.0000 Uiso
C C13 -0.1062 0.7179 0.0673 0.0380 1.0000 Uiso
H H5 -0.1250 0.8632 0.0776 0.0456 1.0000 Uiso
C C14 -0.0277 0.6042 0.0985 0.0380 1.0000 Uiso
H H6 0.0059 0.6735 0.1296 0.0456 1.0000 Uiso
C C15 0.3404 0.5374 0.1320 0.0380 1.0000 Uiso
C C16 0.3919 0.4470 0.1797 0.0380 1.0000 Uiso
H H7 0.3655 0.4676 0.2144 0.0456 1.0000 Uiso
C C17 0.4830 0.3257 0.1757 0.0380 1.0000 Uiso
H H8 0.5175 0.2652 0.2077 0.0456 1.0000 Uiso
C C18 0.5225 0.2950 0.1239 0.0380 1.0000 Uiso
C C19 0.4710 0.3854 0.0761 0.0380 1.0000 Uiso
H H9 0.4974 0.3649 0.0414 0.0456 1.0000 Uiso
C C20 0.3799 0.5067 0.0801 0.0380 1.0000 Uiso
H H10 0.3454 0.5672 0.0482 0.0456 1.0000 Uiso
C C21 0.3304 0.3566 0.3641 0.0380 1.0000 Uiso
H H11 0.2844 0.2593 0.3446 0.0456 1.0000 Uiso
C C22 0.4305 0.2850 0.3797 0.0380 1.0000 Uiso
H H12 0.4515 0.1398 0.3706 0.0456 1.0000 Uiso
C C23 0.4993 0.4305 0.4090 0.0380 1.0000 Uiso
C C24 0.4680 0.6475 0.4226 0.0380 1.0000 Uiso
H H13 0.5140 0.7448 0.4422 0.0456 1.0000 Uiso
C C25 0.3679 0.7190 0.4070 0.0380 1.0000 Uiso
H H14 0.3469 0.8642 0.4161 0.0456 1.0000 Uiso
C C26 0.2991 0.5736 0.3778 0.0380 1.0000 Uiso
C C27 -0.0469 0.3977 0.3823 0.0380 1.0000 Uiso
C C28 -0.0439 0.6245 0.3669 0.0380 1.0000 Uiso
H H15 -0.0065 0.6685 0.3370 0.0456 1.0000 Uiso
C C29 -0.0967 0.7855 0.3961 0.0380 1.0000 Uiso
H H16 -0.0947 0.9372 0.3858 0.0456 1.0000 Uiso
C C30 -0.1525 0.7197 0.4407 0.0380 1.0000 Uiso
C C31 -0.1556 0.4929 0.4561 0.0380 1.0000 Uiso
H H17 -0.1929 0.4488 0.4859 0.0456 1.0000 Uiso
C C32 -0.1542 0.2010 0.2318 0.0380 1.0000 Uiso
C C33 -0.2297 0.1061 0.2629 0.0380 1.0000 Uiso
H H18 -0.2172 -0.0308 0.2813 0.0456 1.0000 Uiso
C C34 -0.3238 0.2160 0.2664 0.0380 1.0000 Uiso
H H19 -0.3743 0.1526 0.2872 0.0456 1.0000 Uiso
C C35 -0.3424 0.4208 0.2388 0.0380 1.0000 Uiso
C C36 -0.2670 0.5156 0.2078 0.0380 1.0000 Uiso
H H20 -0.2794 0.6526 0.1894 0.0456 1.0000 Uiso
C C37 -0.2423 0.7223 -0.0130 0.0380 1.0000 Uiso
H H21 -0.3051 0.7059 0.0054 0.0456 1.0000 Uiso
H H22 -0.2275 0.8803 -0.0176 0.0456 1.0000 Uiso
H H23 -0.2501 0.6510 -0.0491 0.0456 1.0000 Uiso
C C38 0.6222 0.1670 0.1179 0.0380 1.0000 Uiso
H H24 0.6786 0.2476 0.1370 0.0456 1.0000 Uiso
H H25 0.6341 0.1535 0.0790 0.0456 1.0000 Uiso
H H26 0.6172 0.0186 0.1339 0.0456 1.0000 Uiso
C C39 0.6084 0.3525 0.4267 0.0380 1.0000 Uiso
H H27 0.6546 0.4016 0.3996 0.0456 1.0000 Uiso
H H28 0.6099 0.1902 0.4292 0.0456 1.0000 Uiso
H H29 0.6298 0.4164 0.4625 0.0456 1.0000 Uiso
C C40 -0.2117 0.9001 0.4709 0.0380 1.0000 Uiso
H H30 -0.2836 0.8602 0.4696 0.0456 1.0000 Uiso
H H31 -0.1846 0.9094 0.5092 0.0456 1.0000 Uiso
H H32 -0.2040 1.0440 0.4531 0.0456 1.0000 Uiso
C C41 -0.4414 0.5508 0.2466 0.0380 1.0000 Uiso
H H33 -0.4850 0.5469 0.2125 0.0456 1.0000 Uiso
H H34 -0.4249 0.7052 0.2562 0.0456 1.0000 Uiso
H H35 -0.4769 0.4826 0.2761 0.0456 1.0000 Uiso
C C42 0.2544 0.8541 0.2608 0.0380 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S Sulphur '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
C4 S1 C15 104.88
S1 C4 C3 122.38
S1 C4 C5 117.39
S1 C15 C16 116.40
S1 C15 C20 123.57
C3 S2 C9 102.23
S2 C3 C4 118.34
S2 C3 C8 120.88
S2 C9 C10 117.69
S2 C9 C14 122.30
C8 S3 C32 99.30
S3 C8 C3 118.74
S3 C8 C7 121.22
S3 C32 C2 118.87
S3 C32 C33 120.85
C7 S4 C27 106.39
S4 C7 C6 121.52
S4 C7 C8 117.33
S4 C27 C1 123.84
S4 C27 C28 116.05
C6 S5 C26 100.87
S5 C6 C5 118.31
S5 C6 C7 121.60
S5 C26 C21 122.23
S5 C26 C25 117.54
N1 C42 C5 179.94
H1 C1 C27 119.99
H1 C1 C31 120.04
C27 C1 C31 119.97
C1 C27 C28 120.00
C1 C31 C30 120.00
C1 C31 H17 119.92
H2 C2 C32 120.03
H2 C2 C36 119.95
C32 C2 C36 120.02
C2 C32 C33 120.03
C2 C36 C35 119.97
C2 C36 H20 119.98
C4 C3 C8 120.04
C3 C4 C5 120.04
C3 C8 C7 119.93
C4 C5 C6 119.92
C4 C5 C42 121.02
C6 C5 C42 118.93
C5 C6 C7 120.05
C6 C7 C8 120.01
C10 C9 C14 119.96
C9 C10 H3 120.03
C9 C10 C11 120.00
C9 C14 C13 120.03
C9 C14 H6 119.95
H3 C10 C11 119.97
C10 C11 H4 120.01
C10 C11 C12 119.96
H4 C11 C12 120.03
C11 C12 C13 120.05
C11 C12 C37 117.12
C13 C12 C37 122.81
C12 C13 H5 120.15
C12 C13 C14 119.99
C12 C37 H21 109.57
C12 C37 H22 109.52
C12 C37 H23 109.43
H5 C13 C14 119.86
C13 C14 H6 120.01
C16 C15 C20 120.03
C15 C16 H7 120.02
C15 C16 C17 120.09
C15 C20 C19 119.88
C15 C20 H10 119.99
H7 C16 C17 119.89
C16 C17 H8 120.04
C16 C17 C18 119.92
H8 C17 C18 120.04
C17 C18 C19 120.05
C17 C18 C38 121.53
C19 C18 C38 118.41
C18 C19 H9 120.10
C18 C19 C20 120.03
C18 C38 H24 109.45
C18 C38 H25 109.42
C18 C38 H26 109.57
H9 C19 C20 119.87
C19 C20 H10 120.13
H11 C21 C22 119.98
H11 C21 C26 120.07
C22 C21 C26 119.96
C21 C22 H12 120.04
C21 C22 C23 119.98
C21 C26 C25 120.04
H12 C22 C23 119.99
C22 C23 C24 120.03
C22 C23 C39 120.24
C24 C23 C39 119.73
C23 C24 H13 120.03
C23 C24 C25 119.98
C23 C39 H27 109.47
C23 C39 H28 109.54
C23 C39 H29 109.49
H13 C24 C25 119.99
C24 C25 H14 120.01
C24 C25 C26 120.02
H14 C25 C26 119.97
C27 C28 H15 119.96
C27 C28 C29 120.05
H15 C28 C29 119.99
C28 C29 H16 120.06
C28 C29 C30 119.95
H16 C29 C30 119.99
C29 C30 C31 120.03
C29 C30 C40 118.54
C31 C30 C40 121.41
C30 C31 H17 120.07
C30 C40 H30 109.50
C30 C40 H31 109.38
C30 C40 H32 109.59
C32 C33 H18 119.98
C32 C33 C34 119.94
H18 C33 C34 120.08
C33 C34 H19 119.96
C33 C34 C35 120.00
H19 C34 C35 120.04
C34 C35 C36 120.06
C34 C35 C41 119.99
C36 C35 C41 119.75
C35 C36 H20 120.05
C35 C41 H33 109.49
C35 C41 H34 109.51
C35 C41 H35 109.46
H21 C37 H22 109.53
H21 C37 H23 109.44
H22 C37 H23 109.33
H24 C38 H25 109.53
H24 C38 H26 109.44
H25 C38 H26 109.42
H27 C39 H28 109.45
H27 C39 H29 109.42
H28 C39 H29 109.47
H30 C40 H31 109.40
H30 C40 H32 109.58
H31 C40 H32 109.39
H33 C41 H34 109.51
H33 C41 H35 109.48
H34 C41 H35 109.39
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C4 1.773433
S1 C15 1.773456
S2 C3 1.788346
S2 C9 1.785228
S3 C8 1.791812
S3 C32 1.793249
S4 C7 1.778134
S4 C27 1.774402
S5 C6 1.787212
S5 C26 1.769807
N1 C42 1.135226
C1 H1 0.927918
C1 C27 1.385814
C1 C31 1.387314
C2 H2 0.927890
C2 C32 1.386348
C2 C36 1.387365
C3 C4 1.386908
C3 C8 1.385001
C4 C5 1.387403
C5 C6 1.384578
C5 C42 1.521886
C6 C7 1.387696
C7 C8 1.387174
C9 C10 1.387949
C9 C14 1.386822
C10 H3 0.927354
C10 C11 1.387914
C11 H4 0.928446
C11 C12 1.387496
C12 C13 1.386114
C12 C37 1.471631
C13 H5 0.928031
C13 C14 1.387914
C14 H6 0.928446
C15 C16 1.385217
C15 C20 1.388003
C16 H7 0.928014
C16 C17 1.387051
C17 H8 0.928688
C17 C18 1.385800
C18 C19 1.387105
C18 C38 1.509364
C19 H9 0.927937
C19 C20 1.387051
C20 H10 0.926801
C21 H11 0.927243
C21 C22 1.386608
C21 C26 1.387372
C22 H12 0.928139
C22 C23 1.388210
C23 C24 1.386758
C23 C39 1.514660
C24 H13 0.928338
C24 C25 1.386429
C25 H14 0.928139
C25 C26 1.386751
C27 C28 1.387300
C28 H15 0.928806
C28 C29 1.386630
C29 H16 0.927918
C29 C30 1.385814
C30 C31 1.387362
C30 C40 1.522331
C31 H17 0.926295
C32 C33 1.387198
C33 H18 0.927370
C33 C34 1.386225
C34 H19 0.927652
C34 C35 1.387967
C35 C36 1.384597
C35 C41 1.514873
C36 H20 0.927702
C37 H21 0.956176
C37 H22 0.958251
C37 H23 0.958962
C38 H24 0.958034
C38 H25 0.957338
C38 H26 0.958436
C39 H27 0.957527
C39 H28 0.958149
C39 H29 0.957724
C40 H30 0.957321
C40 H31 0.958409
C40 H32 0.957102
C41 H33 0.957630
C41 H34 0.958426
C41 H35 0.957594
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C15 S1 C4 C3 -87.43
C15 S1 C4 C5 97.53
C4 S1 C15 C16 -33.99
C4 S1 C15 C20 146.44
C9 S2 C3 C4 -87.86
C9 S2 C3 C8 101.97
C3 S2 C9 C10 -158.22
C3 S2 C9 C14 19.36
C32 S3 C8 C3 -108.28
C32 S3 C8 C7 68.00
C8 S3 C32 C2 50.44
C8 S3 C32 C33 -135.34
C27 S4 C7 C6 65.17
C27 S4 C7 C8 -127.00
C7 S4 C27 C1 173.72
C7 S4 C27 C28 -10.10
C26 S5 C6 C5 -70.11
C26 S5 C6 C7 107.50
C6 S5 C26 C21 -41.42
C6 S5 C26 C25 143.47
H1 C1 C27 S4 -3.96
H1 C1 C27 C28 -180.00
C31 C1 C27 S4 176.09
C31 C1 C27 C28 0.05
H1 C1 C31 C30 179.95
H1 C1 C31 H17 0.03
C27 C1 C31 C30 -0.09
C27 C1 C31 H17 180.00
H2 C2 C32 S3 -5.74
H2 C2 C32 C33 179.98
C36 C2 C32 S3 174.18
C36 C2 C32 C33 -0.10
H2 C2 C36 C35 179.95
H2 C2 C36 H20 -0.11
C32 C2 C36 C35 0.04
C32 C2 C36 H20 179.97
S2 C3 C4 S1 14.89
S2 C3 C4 C5 -170.20
C8 C3 C4 S1 -174.85
C8 C3 C4 C5 0.06
S2 C3 C8 S3 -13.74
S2 C3 C8 C7 169.93
C4 C3 C8 S3 176.25
C4 C3 C8 C7 -0.08
S1 C4 C5 C6 175.16
S1 C4 C5 C42 -0.59
C3 C4 C5 C6 0.02
C3 C4 C5 C42 -175.75
C4 C5 C6 S5 177.60
C4 C5 C6 C7 -0.05
C42 C5 C6 S5 -6.56
C42 C5 C6 C7 175.79
C4 C5 C42 N1 147.56
C6 C5 C42 N1 -28.23
S5 C6 C7 S4 -10.03
S5 C6 C7 C8 -177.54
C5 C6 C7 S4 167.54
C5 C6 C7 C8 0.04
S4 C7 C8 S3 15.78
S4 C7 C8 C3 -167.99
C6 C7 C8 S3 -176.20
C6 C7 C8 C3 0.03
S2 C9 C10 H3 -2.36
S2 C9 C10 C11 177.52
C14 C9 C10 H3 180.00
C14 C9 C10 C11 -0.12
S2 C9 C14 C13 -177.41
S2 C9 C14 H6 2.49
C10 C9 C14 C13 0.12
C10 C9 C14 H6 -180.00
C9 C10 C11 H4 -180.00
C9 C10 C11 C12 0.05
H3 C10 C11 H4 -0.09
H3 C10 C11 C12 179.93
C10 C11 C12 C13 0.03
C10 C11 C12 C37 -178.21
H4 C11 C12 C13 -179.95
H4 C11 C12 C37 1.81
C11 C12 C13 H5 -179.96
C11 C12 C13 C14 -0.03
C37 C12 C13 H5 -1.83
C37 C12 C13 C14 178.11
C11 C12 C37 H21 98.48
C11 C12 C37 H22 -141.35
C11 C12 C37 H23 -21.52
C13 C12 C37 H21 -79.71
C13 C12 C37 H22 40.46
C13 C12 C37 H23 160.29
C12 C13 C14 C9 -0.04
C12 C13 C14 H6 -179.96
H5 C13 C14 C9 179.89
H5 C13 C14 H6 0.00
S1 C15 C16 H7 0.38
S1 C15 C16 C17 -179.58
C20 C15 C16 H7 179.97
C20 C15 C16 C17 0.00
S1 C15 C20 C19 179.55
S1 C15 C20 H10 -0.46
C16 C15 C20 C19 0.00
C16 C15 C20 H10 180.00
C15 C16 C17 H8 179.96
C15 C16 C17 C18 0.02
H7 C16 C17 H8 0.00
H7 C16 C17 C18 -179.96
C16 C17 C18 C19 -0.02
C16 C17 C18 C38 179.10
H8 C17 C18 C19 -180.00
H8 C17 C18 C38 -0.86
C17 C18 C19 H9 -180.00
C17 C18 C19 C20 0.00
C38 C18 C19 H9 0.86
C38 C18 C19 C20 -179.13
C17 C18 C38 H24 -64.34
C17 C18 C38 H25 175.63
C17 C18 C38 H26 55.66
C19 C18 C38 H24 114.79
C19 C18 C38 H25 -5.23
C19 C18 C38 H26 -125.20
C18 C19 C20 C15 0.00
C18 C19 C20 H10 -179.97
H9 C19 C20 C15 -180.00
H9 C19 C20 H10 0.04
H11 C21 C22 H12 0.07
H11 C21 C22 C23 -179.86
C26 C21 C22 H12 179.92
C26 C21 C22 C23 0.00
H11 C21 C26 S5 4.96
H11 C21 C26 C25 179.95
C22 C21 C26 S5 -174.89
C22 C21 C26 C25 0.10
C21 C22 C23 C24 -0.09
C21 C22 C23 C39 179.35
H12 C22 C23 C24 179.98
H12 C22 C23 C39 -0.57
C22 C23 C24 H13 179.97
C22 C23 C24 C25 0.10
C39 C23 C24 H13 0.54
C39 C23 C24 C25 -179.35
C22 C23 C39 H27 96.02
C22 C23 C39 H28 -23.99
C22 C23 C39 H29 -144.04
C24 C23 C39 H27 -84.54
C24 C23 C39 H28 155.46
C24 C23 C39 H29 35.41
C23 C24 C25 H14 179.97
C23 C24 C25 C26 -0.03
H13 C24 C25 H14 0.09
H13 C24 C25 C26 -179.90
C24 C25 C26 S5 175.13
C24 C25 C26 C21 -0.09
H14 C25 C26 S5 -4.86
H14 C25 C26 C21 179.91
S4 C27 C28 H15 3.68
S4 C27 C28 C29 -176.34
C1 C27 C28 H15 -180.00
C1 C27 C28 C29 0.00
C27 C28 C29 H16 -180.00
C27 C28 C29 C30 0.00
H15 C28 C29 H16 0.00
H15 C28 C29 C30 180.00
C28 C29 C30 C31 -0.04
C28 C29 C30 C40 -178.52
H16 C29 C30 C31 179.94
H16 C29 C30 C40 1.48
C29 C30 C31 C1 0.09
C29 C30 C31 H17 -180.00
C40 C30 C31 C1 178.52
C40 C30 C31 H17 -1.56
C29 C30 C40 H30 122.33
C29 C30 C40 H31 -117.81
C29 C30 C40 H32 2.11
C31 C30 C40 H30 -56.12
C31 C30 C40 H31 63.75
C31 C30 C40 H32 -176.34
S3 C32 C33 H18 5.87
S3 C32 C33 C34 -174.08
C2 C32 C33 H18 -179.97
C2 C32 C33 C34 0.08
C32 C33 C34 H19 -180.00
C32 C33 C34 C35 0.00
H18 C33 C34 H19 0.06
H18 C33 C34 C35 -179.96
C33 C34 C35 C36 -0.06
C33 C34 C35 C41 -174.79
H19 C34 C35 C36 179.93
H19 C34 C35 C41 5.20
C34 C35 C36 C2 0.03
C34 C35 C36 H20 -179.91
C41 C35 C36 C2 174.78
C41 C35 C36 H20 -5.16
C34 C35 C41 H33 -110.70
C34 C35 C41 H34 129.23
C34 C35 C41 H35 9.32
C36 C35 C41 H33 74.55
C36 C35 C41 H34 -45.52
C36 C35 C41 H35 -165.44
loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
5.013130 655.000000 5.066911 17.351681 644.696289
5.039130 650.000000 5.092911 17.827831 640.031372
5.065130 645.000000 5.118910 18.324221 635.621216
5.091130 650.000000 5.144909 18.842018 631.452637
5.117130 640.000000 5.170909 19.382513 627.512817
5.143130 630.000000 5.196908 19.947054 623.789917
5.169130 640.000000 5.222908 20.537125 620.272278
5.195130 645.000000 5.248908 21.154325 616.948853
5.221130 650.000000 5.274907 21.800331 613.808960
5.247130 620.000000 5.300906 22.477026 610.842468
5.273130 630.000000 5.326905 23.186396 608.040039
5.299130 630.000000 5.352905 23.930645 605.391846
5.325130 625.000000 5.378905 24.712132 602.888916
5.351130 635.000000 5.404904 25.533400 600.523438
5.377131 625.000000 5.430904 26.397259 598.287109
5.403130 630.000000 5.456903 27.306728 596.172302
5.429130 625.000000 5.482903 28.265223 594.171387
5.455131 625.000000 5.508902 29.276325 592.277405
5.481130 620.000000 5.534901 30.344021 590.483887
5.507130 635.000000 5.560901 31.472742 588.784424
5.533130 640.000000 5.586900 32.667278 587.172974
5.559130 635.000000 5.612900 33.933014 585.643799
5.585130 630.000000 5.638899 35.275738 584.191528
5.611130 635.000000 5.664898 36.702030 582.810913
5.637130 615.000000 5.690898 38.219082 581.497131
5.663130 630.000000 5.716897 39.834892 580.245544
5.689130 635.000000 5.742897 41.558472 579.051697
5.715130 625.000000 5.768896 43.399776 577.911438
5.741130 635.000000 5.794895 45.369976 576.820984
5.767130 630.000000 5.820895 47.481735 575.776367
5.793130 625.000000 5.846894 49.749187 574.774292
5.819130 615.000000 5.872894 52.188366 573.811401
5.845130 605.000000 5.898894 54.817490 572.884521
5.871130 620.000000 5.924893 57.657074 571.991028
5.897130 615.000000 5.950892 60.730835 571.127869
5.923130 620.000000 5.976892 64.065865 570.292725
5.949130 630.000000 6.002891 67.693176 569.482910
5.975131 635.000000 6.028891 71.648926 568.696350
6.001130 640.000000 6.054890 75.974586 567.930908
6.027130 640.000000 6.080889 80.719055 567.184753
6.053130 635.000000 6.106888 85.939178 566.455872
6.079130 635.000000 6.132888 91.702469 565.742737
6.105130 640.000000 6.158887 98.088188 565.043701
6.131130 660.000000 6.184886 105.191460 564.357361
6.157130 676.000000 6.210886 113.126595 563.682373
6.183130 671.000000 6.236885 122.030640 563.017578
6.209130 676.000000 6.262885 132.072540 562.361694
6.235130 692.000000 6.288885 143.459778 561.713745
6.261130 697.000000 6.314884 156.452438 561.072998
6.287130 708.000000 6.340883 171.388336 560.438354
6.313130 740.000000 6.366882 188.725723 559.809143
6.339130 751.000000 6.392882 209.130356 559.184692
6.365130 784.000000 6.418881 233.646057 558.564453
6.391130 835.000000 6.444881 264.019928 557.947815
6.417130 876.000000 6.470881 303.239105 557.334351
6.443130 961.000000 6.496880 356.317139 556.723572
6.469130 1076.000000 6.522879 431.179657 556.115234
6.495131 1190.000000 6.548879 539.192078 555.509033
6.521130 1391.000000 6.574878 694.480896 554.904602
6.547130 1608.000000 6.600877 911.247742 554.301880
6.573130 1884.000000 6.626876 1199.218140 553.700684
6.599130 2294.000000 6.652876 1560.049194 553.100891
6.625130 2841.000000 6.678875 1989.007324 552.502441
6.651130 3493.000000 6.704875 2480.863525 551.905273
6.677130 4173.000000 6.730874 3035.752441 551.309448
6.703130 4761.000000 6.756873 3692.869873 550.715027
6.729130 5565.000000 6.782872 4644.320801 550.122009
6.755130 6956.000000 6.808872 6267.852539 549.530518
6.781130 8724.000000 6.834871 8451.388672 548.940674
6.807130 9880.000000 6.860871 9545.281250 548.352539
6.833130 9332.000000 6.886870 8261.007812 547.766357
6.859130 6740.000000 6.912870 5719.750000 547.182373
6.885130 3856.000000 6.938869 3378.924072 546.600647
6.911130 2362.000000 6.964869 1807.991699 546.021423
6.937130 1689.000000 6.990868 958.856506 545.445007
6.963130 1347.000000 7.016867 586.066345 544.871521
6.989130 1156.000000 7.042866 473.086334 544.301270
7.015131 1063.000000 7.068866 481.975555 543.734497
7.041130 1011.000000 7.094865 537.473938 543.171448
7.067130 1011.000000 7.120864 606.826843 542.612366
7.093130 1011.000000 7.146864 683.734619 542.057617
7.119130 1043.000000 7.172863 774.852600 541.507385
7.145130 1136.000000 7.198862 889.860413 540.961975
7.171130 1246.000000 7.224862 1036.774292 540.421631
7.197130 1391.000000 7.250861 1222.532837 539.886597
7.223130 1592.000000 7.276860 1455.457886 539.357239
7.249130 1927.000000 7.302859 1749.895874 538.833801
7.275130 2411.000000 7.328859 2151.702393 538.316528
7.301130 3047.000000 7.354859 2778.587646 537.805664
7.327130 4007.000000 7.380858 3710.318115 537.301514
7.353130 5358.000000 7.406857 4545.445801 536.804321
7.379130 5776.000000 7.432857 4558.061035 536.314270
7.405130 4330.000000 7.458856 3885.685059 535.831726
7.431130 3272.000000 7.484856 3233.881104 535.356812
7.457130 3306.000000 7.510855 3058.178467 534.889832
7.483130 3660.000000 7.536854 3288.337646 534.430969
7.509130 3528.000000 7.562853 3266.661621 533.980469
7.535131 2970.000000 7.588853 2645.301514 533.538452
7.561130 2052.000000 7.614851 1808.732422 533.105225
7.587130 1444.000000 7.640851 1124.828369 532.680908
7.613130 1176.000000 7.666851 693.361267 532.265625
7.639130 1043.000000 7.692850 466.258789 531.859619
7.665130 1056.000000 7.718849 364.489929 531.463074
7.691130 1102.000000 7.744849 328.967926 531.076050
7.717130 1204.000000 7.770848 325.210205 530.698730
7.743130 1274.000000 7.796847 335.505798 530.331177
7.769130 1211.000000 7.822846 352.289459 529.973633
7.795130 1011.000000 7.848846 373.761200 529.626038
7.821130 961.000000 7.874846 401.284302 529.288574
7.847130 999.000000 7.900845 438.001984 528.961365
7.873130 1050.000000 7.926844 489.800659 528.644409
7.899130 1129.000000 7.952843 572.574585 528.337708
7.925130 1225.000000 7.978843 714.534180 528.041504
7.951130 1399.000000 8.004842 899.653809 527.755615
7.977130 1537.000000 8.030842 976.802795 527.480225
8.003130 1482.000000 8.056840 837.863037 527.215271
8.029130 1190.000000 8.082840 596.725159 526.960754
8.055130 900.000000 8.108839 383.310547 526.716675
8.081130 751.000000 8.134839 241.600143 526.483032
8.107130 681.000000 8.160838 162.982513 526.259827
8.133130 666.000000 8.186837 124.510597 526.046997
8.159130 625.000000 8.212837 107.306404 525.844482
8.185130 640.000000 8.238835 99.677200 525.652222
8.211130 605.000000 8.264835 95.274887 525.470154
8.237129 610.000000 8.290833 91.192871 525.298279
8.263130 595.000000 8.316834 86.538742 525.136353
8.289129 581.000000 8.342832 81.383354 524.984436
8.315130 576.000000 8.368833 76.094345 524.842346
8.341130 581.000000 8.394832 70.980293 524.710022
8.367130 576.000000 8.420832 66.240479 524.587280
8.393130 571.000000 8.446830 61.946629 524.474060
8.419129 576.000000 8.472829 58.094353 524.370178
8.445129 571.000000 8.498829 54.644650 524.275513
8.471129 576.000000 8.524827 51.548359 524.189941
8.497129 571.000000 8.550827 48.757034 524.113281
8.523130 562.000000 8.576827 46.228878 524.045349
8.549129 581.000000 8.602826 43.928516 523.986023
8.575130 571.000000 8.628824 41.826431 523.935059
8.601130 562.000000 8.654825 39.897766 523.892334
8.627131 557.000000 8.680824 38.122334 523.857727
8.653131 552.000000 8.706823 36.482655 523.830872
8.679130 557.000000 8.732821 34.964085 523.811707
8.705130 562.000000 8.758821 33.553871 523.800049
8.731130 548.000000 8.784821 32.241394 523.795532
8.757130 543.000000 8.810820 31.017248 523.798096
8.783130 543.000000 8.836819 29.873302 523.807495
8.809130 538.000000 8.862819 28.802443 523.823486
8.835130 548.000000 8.888817 27.798569 523.845886
8.861131 543.000000 8.914818 26.856035 523.874451
8.887130 538.000000 8.940816 25.970255 523.908936
8.913130 538.000000 8.966816 25.136806 523.949097
8.939129 548.000000 8.992813 24.352098 523.994751
8.965130 552.000000 9.018814 23.612614 524.045654
8.991130 557.000000 9.044813 22.915604 524.101624
9.017130 543.000000 9.070813 22.258448 524.162292
9.043130 543.000000 9.096811 21.638981 524.227478
9.069130 552.000000 9.122811 21.055220 524.297058
9.095130 543.000000 9.148810 20.505621 524.370605
9.121131 543.000000 9.174810 19.988861 524.448059
9.147130 534.000000 9.200809 19.504030 524.529053
9.173130 524.000000 9.226809 19.050453 524.613403
9.199130 529.000000 9.252808 18.628031 524.700806
9.225130 534.000000 9.278807 18.237188 524.791199
9.251130 534.000000 9.304806 17.879297 524.884094
9.277129 524.000000 9.330805 17.557302 524.979431
9.303130 534.000000 9.356804 17.276833 525.076965
9.329130 557.000000 9.382804 17.047945 525.176392
9.355130 548.000000 9.408803 16.887346 525.277588
9.381130 543.000000 9.434803 16.820103 525.380188
9.407129 543.000000 9.460800 16.879257 525.484070
9.433129 548.000000 9.486800 17.101599 525.588989
9.459129 543.000000 9.512799 17.520729 525.694641
9.485129 548.000000 9.538798 18.166367 525.800903
9.511130 543.000000 9.564798 19.495432 525.907532
9.537129 538.000000 9.590797 20.775139 526.014343
9.563130 552.000000 9.616797 22.568487 526.121094
9.589129 566.000000 9.642795 25.180056 526.227539
9.615130 586.000000 9.668796 29.197393 526.333557
9.641130 590.000000 9.694795 34.791859 526.438843
9.667130 610.000000 9.720795 39.013485 526.543335
9.693130 610.000000 9.746793 37.159920 526.646790
9.719130 600.000000 9.772792 30.725357 526.748962
9.745130 566.000000 9.798791 24.179600 526.849792
9.771130 538.000000 9.824790 19.564230 526.948975
9.797130 538.000000 9.850789 16.937162 527.046387
9.823131 534.000000 9.876790 15.678786 527.141907
9.849130 562.000000 9.902788 15.198134 527.235291
9.875130 557.000000 9.928786 15.116611 527.326416
9.901130 538.000000 9.954786 15.231383 527.415161
9.927130 538.000000 9.980785 15.453241 527.501343
9.953130 557.000000 10.006784 15.761977 527.584839
9.979129 557.000000 10.032783 16.176922 527.665527
10.005130 571.000000 10.058784 16.742348 527.743225
10.031130 566.000000 10.084783 17.527403 527.817871
10.057130 600.000000 10.110782 18.639647 527.889221
10.083131 605.000000 10.136782 20.247021 527.957336
10.109130 635.000000 10.162780 22.598965 528.021973
10.135130 615.000000 10.188779 26.031235 528.083130
10.161131 586.000000 10.214779 30.934196 528.140625
10.187130 552.000000 10.240778 37.693508 528.194397
10.213131 566.000000 10.266778 46.684399 528.244385
10.239130 576.000000 10.292776 58.449783 528.290466
10.265130 600.000000 10.318775 74.054237 528.332581
10.291129 630.000000 10.344774 95.363159 528.370728
10.317130 666.000000 10.370774 125.607521 528.404724
10.343130 708.000000 10.396772 170.460358 528.434631
10.369130 795.000000 10.422772 232.152664 528.460388
10.395128 888.000000 10.448770 282.620544 528.481812
10.421129 936.000000 10.474770 269.475800 528.499023
10.447129 812.000000 10.500769 202.448715 528.511963
10.473129 681.000000 10.526768 130.832825 528.520630
10.499129 615.000000 10.552768 78.929596 528.524902
10.525129 576.000000 10.578766 48.345856 528.524841
10.551129 566.000000 10.604766 32.615993 528.520447
10.577129 529.000000 10.630765 25.271650 528.511658
10.603130 538.000000 10.656765 21.936687 528.498596
10.629129 534.000000 10.682763 20.277107 528.481201
10.655128 529.000000 10.708761 19.138521 528.459473
10.681129 529.000000 10.734762 18.076513 528.433472
10.707130 520.000000 10.760761 17.003998 528.403198
10.733131 534.000000 10.786762 15.969118 528.368774
10.759130 538.000000 10.812760 15.043095 528.330139
10.785131 534.000000 10.838759 14.379866 528.287354
10.811131 515.000000 10.864758 13.812710 528.240540
10.837131 520.000000 10.890758 13.457990 528.189697
10.863132 538.000000 10.916759 13.326020 528.134949
10.889131 511.000000 10.942756 13.430245 528.076355
10.915131 524.000000 10.968755 13.807780 528.013916
10.941130 543.000000 10.994754 14.542767 527.947815
10.967131 538.000000 11.020754 15.782548 527.878052
10.993130 543.000000 11.046752 17.778555 527.804810
11.019131 548.000000 11.072752 20.899269 527.728149
11.045130 552.000000 11.098750 25.230722 527.648132
11.071130 571.000000 11.124749 26.769243 527.564880
11.097130 557.000000 11.150748 24.036816 527.478577
11.123131 529.000000 11.176748 19.358120 527.389282
11.149130 524.000000 11.202747 15.293167 527.297119
11.175129 538.000000 11.228745 12.599480 527.202209
11.201130 538.000000 11.254745 11.074600 527.104797
11.227130 538.000000 11.280745 9.438843 527.004883
11.253130 538.000000 11.306744 9.066103 526.902588
11.279130 538.000000 11.332743 8.886121 526.798218
11.305130 529.000000 11.358742 8.789956 526.691772
11.331130 543.000000 11.384742 7.780330 526.583496
11.357130 543.000000 11.410740 7.747436 526.473511
11.383131 534.000000 11.436740 7.729057 526.362061
11.409130 529.000000 11.462739 7.727795 526.249146
11.435129 534.000000 11.488737 7.746356 526.135071
11.461130 529.000000 11.514736 7.786217 526.019958
11.487130 520.000000 11.540736 7.847789 525.904053
11.513130 515.000000 11.566735 7.930957 525.787415
11.539130 515.000000 11.592733 8.050836 525.670349
11.565130 524.000000 11.618733 8.177164 525.552979
11.591129 534.000000 11.644732 8.325296 525.435486
11.617130 538.000000 11.670732 8.495964 525.318115
11.643129 534.000000 11.696730 8.690227 525.201050
11.669130 524.000000 11.722730 8.909582 525.084412
11.695128 534.000000 11.748728 9.155868 524.968567
11.721130 529.000000 11.774729 9.431441 524.853577
11.747130 515.000000 11.800727 9.929275 524.739685
11.773130 524.000000 11.826727 10.275603 524.627136
11.799130 538.000000 11.852726 10.661417 524.516113
11.825130 534.000000 11.878724 11.091479 524.406860
11.851130 543.000000 11.904724 11.571516 524.299500
11.877131 543.000000 11.930723 12.108258 524.194397
11.903131 552.000000 11.956723 12.709863 524.091675
11.929131 552.000000 11.982721 13.386030 523.991577
11.955130 548.000000 12.008719 14.148624 523.894348
11.981131 548.000000 12.034719 15.012103 523.800110
12.007131 543.000000 12.060719 15.994030 523.709229
12.033131 538.000000 12.086718 17.276079 523.621887
12.059131 543.000000 12.112717 18.568785 523.538269
12.085131 543.000000 12.138717 20.064060 523.458618
12.111131 538.000000 12.164715 21.807030 523.383179
12.137131 543.000000 12.190714 23.859041 523.312256
12.163132 557.000000 12.216715 26.307137 523.245911
12.189131 566.000000 12.242713 29.281328 523.184509
12.215130 557.000000 12.268710 32.986485 523.128174
12.241130 552.000000 12.294710 37.749847 523.077271
12.267131 562.000000 12.320710 44.081009 523.031921
12.293130 571.000000 12.346707 52.730640 522.992432
12.319131 562.000000 12.372708 64.715492 522.959045
12.345129 576.000000 12.398705 81.262299 522.931885
12.371130 600.000000 12.424706 103.761589 522.911194
12.397129 615.000000 12.450703 133.935822 522.897400
12.423130 620.000000 12.476704 174.681335 522.890503
12.449130 660.000000 12.502703 231.372665 522.890808
12.475129 718.000000 12.528700 312.865356 522.898560
12.501130 778.000000 12.554701 431.965881 522.914001
12.527130 930.000000 12.580700 604.578674 522.937378
12.553130 1116.000000 12.606699 826.062012 522.968811
12.579130 1332.000000 12.632698 990.670898 523.008545
12.605129 1376.000000 12.658696 934.344482 523.056946
12.631130 1129.000000 12.684696 701.385681 523.114136
12.657129 876.000000 12.710695 457.696930 523.180298
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