#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:30:02 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128684.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_7128684
loop_
_publ_author_name
'O'Neil, Alex T'
'Harrison, John A.'
'Kitchen, Jonathan A.'
_publ_section_title
;
 Ultra-thin films of amphiphilic lanthanide complexes: multi-colour
 emission from molecular monolayers.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8067
_journal_page_last               8070
_journal_paper_doi               10.1039/d1cc02628c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C26 H41 N5 O3, C2 H6 O S'
_chemical_formula_sum            'C28 H47 N5 O4 S'
_chemical_formula_weight         549.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-26 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                82.514(6)
_cell_angle_beta                 87.742(6)
_cell_angle_gamma                84.220(6)
_cell_formula_units_Z            2
_cell_length_a                   5.4939(6)
_cell_length_b                   9.5425(11)
_cell_length_c                   29.273(4)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      50.42
_cell_measurement_theta_min      3.05
_cell_volume                     1513.3(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25890
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        50.503
_diffrn_reflns_theta_max         50.503
_diffrn_reflns_theta_min         3.046
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.8332.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       needle
_exptl_crystal_F_000             596
_exptl_crystal_recrystallization_method 'Hot recrystallisation from DMSO'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0496
_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)+(0.0597P)²+1.8442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2890
_reflns_number_total             3130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02628c2.cif
_cod_data_source_block           ao87
_cod_depositor_comments          'Adding full bibliography for 7128684.cif.'
_cod_database_code               7128684
_shelx_shelxl_version_number     2018/3
_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_max   0.905
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.6733(4) 1.2409(3) 0.01939(9) 0.0393(6) Uani 1 1 d . . . . .
H1 H 0.720(8) 1.205(4) 0.0481(15) 0.071(15) Uiso 1 1 d . . . . .
O2 O 0.3865(4) 1.3777(2) -0.01985(8) 0.0368(6) Uani 1 1 d . . . . .
O3 O 0.2785(4) 1.1617(2) 0.21751(8) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.4237(4) 1.2620(2) 0.09950(9) 0.0253(7) Uani 1 1 d . . . . .
N2 N 0.6319(5) 1.1205(3) 0.17682(11) 0.0292(7) Uani 1 1 d . . . . .
H2 H 0.693(6) 1.124(3) 0.1518(11) 0.019(10) Uiso 1 1 d . . . . .
N3 N 0.8930(5) 0.7835(3) 0.19289(9) 0.0351(7) Uani 1 1 d . . . . .
N4 N 0.8099(5) 0.6595(3) 0.19039(10) 0.0362(7) Uani 1 1 d . . . . .
N5 N 0.5751(4) 0.6702(3) 0.20501(8) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.4633(6) 1.3236(4) 0.01722(13) 0.0319(8) Uani 1 1 d . . . . .
C2 C 0.3294(6) 1.3404(3) 0.06193(11) 0.0263(8) Uani 1 1 d . . . . .
C3 C 0.1172(6) 1.4313(3) 0.06310(11) 0.0323(8) Uani 1 1 d . . . . .
H3 H 0.058054 1.486822 0.035755 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0071(6) 1.4397(3) 0.10463(12) 0.0346(9) Uani 1 1 d . . . . .
H4 H -0.152875 1.501581 0.106443 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0842(6) 1.3565(3) 0.14362(12) 0.0306(8) Uani 1 1 d . . . . .
H5 H 0.000900 1.358926 0.172603 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2989(5) 1.2700(3) 0.13956(11) 0.0248(8) Uani 1 1 d . . . . .
C7 C 0.4016(6) 1.1788(3) 0.18121(12) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.7456(6) 1.0226(3) 0.21388(11) 0.0311(8) Uani 1 1 d . . . . .
H8A H 0.673351 1.046030 0.243798 0.037 Uiso 1 1 calc R U . . .
H8B H 0.922737 1.034081 0.213752 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7118(6) 0.8718(3) 0.20919(10) 0.0260(8) Uani 1 1 d . . . . .
C10 C 0.5091(6) 0.7991(3) 0.21720(10) 0.0274(8) Uani 1 1 d . . . . .
H10 H 0.353787 0.833111 0.228970 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4329(6) 0.5478(3) 0.20719(11) 0.0308(8) Uani 1 1 d . . . . .
H11A H 0.500590 0.486331 0.184068 0.037 Uiso 1 1 calc R U . . .
H11B H 0.261682 0.581469 0.199137 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4346(5) 0.4609(3) 0.25446(11) 0.0299(8) Uani 1 1 d . . . . .
H12A H 0.314895 0.389635 0.255243 0.036 Uiso 1 1 calc R U . . .
H12B H 0.380056 0.524589 0.277768 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6825(6) 0.3846(3) 0.26773(11) 0.0307(8) Uani 1 1 d . . . . .
H13A H 0.743125 0.326379 0.243263 0.037 Uiso 1 1 calc R U . . .
H13B H 0.799391 0.456111 0.269409 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6774(6) 0.2896(3) 0.31334(11) 0.0339(8) Uani 1 1 d . . . . .
H14A H 0.615013 0.347992 0.337656 0.041 Uiso 1 1 calc R U . . .
H14B H 0.560823 0.218054 0.311491 0.041 Uiso 1 1 calc R U . . .
C15 C 0.9218(6) 0.2135(4) 0.32741(11) 0.0341(8) Uani 1 1 d . . . . .
H15A H 1.038697 0.285086 0.329032 0.041 Uiso 1 1 calc R U . . .
H15B H 0.983675 0.154665 0.303180 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9174(6) 0.1193(3) 0.37316(11) 0.0363(9) Uani 1 1 d . . . . .
H16A H 0.852978 0.178061 0.397231 0.044 Uiso 1 1 calc R U . . .
H16B H 0.801781 0.047156 0.371321 0.044 Uiso 1 1 calc R U . . .
C17 C 1.1601(6) 0.0440(4) 0.38801(11) 0.0363(9) Uani 1 1 d . . . . .
H17A H 1.276679 0.115956 0.389316 0.044 Uiso 1 1 calc R U . . .
H17B H 1.223123 -0.016294 0.364256 0.044 Uiso 1 1 calc R U . . .
C18 C 1.1552(6) -0.0475(4) 0.43396(11) 0.0378(9) Uani 1 1 d . . . . .
H18A H 1.093686 0.013422 0.457655 0.045 Uiso 1 1 calc R U . . .
H18B H 1.036213 -0.118104 0.432693 0.045 Uiso 1 1 calc R U . . .
C19 C 1.3941(6) -0.1252(4) 0.44929(11) 0.0372(9) Uani 1 1 d . . . . .
H19A H 1.512524 -0.054393 0.450768 0.045 Uiso 1 1 calc R U . . .
H19B H 1.456202 -0.185292 0.425414 0.045 Uiso 1 1 calc R U . . .
C20 C 1.3905(6) -0.2175(4) 0.49480(12) 0.0385(9) Uani 1 1 d . . . . .
H20A H 1.328553 -0.157309 0.518660 0.046 Uiso 1 1 calc R U . . .
H20B H 1.271813 -0.288121 0.493318 0.046 Uiso 1 1 calc R U . . .
C21 C 1.6288(6) -0.2955(4) 0.51024(11) 0.0393(9) Uani 1 1 d . . . . .
H21A H 1.747234 -0.224800 0.511793 0.047 Uiso 1 1 calc R U . . .
H21B H 1.691006 -0.355324 0.486284 0.047 Uiso 1 1 calc R U . . .
C22 C 1.6264(6) -0.3884(4) 0.55559(12) 0.0381(9) Uani 1 1 d . . . . .
H22A H 1.565309 -0.328569 0.579611 0.046 Uiso 1 1 calc R U . . .
H22B H 1.507473 -0.458888 0.554129 0.046 Uiso 1 1 calc R U . . .
C23 C 1.8640(6) -0.4663(4) 0.57057(12) 0.0407(9) Uani 1 1 d . . . . .
H23A H 1.982629 -0.395544 0.572052 0.049 Uiso 1 1 calc R U . . .
H23B H 1.925224 -0.525595 0.546437 0.049 Uiso 1 1 calc R U . . .
C24 C 1.8639(6) -0.5601(4) 0.61594(12) 0.0394(9) Uani 1 1 d . . . . .
H24A H 1.805294 -0.500656 0.640223 0.047 Uiso 1 1 calc R U . . .
H24B H 1.743976 -0.630186 0.614685 0.047 Uiso 1 1 calc R U . . .
C25 C 2.1022(7) -0.6386(4) 0.63012(13) 0.0500(10) Uani 1 1 d . . . . .
H25A H 2.222028 -0.568490 0.631430 0.060 Uiso 1 1 calc R U . . .
H25B H 2.160918 -0.697907 0.605817 0.060 Uiso 1 1 calc R U . . .
C26 C 2.1019(8) -0.7327(4) 0.67550(13) 0.0547(11) Uani 1 1 d . . . . .
H26A H 1.989185 -0.805476 0.674468 0.082 Uiso 1 1 calc R U . . .
H26B H 2.049011 -0.675413 0.700199 0.082 Uiso 1 1 calc R U . . .
H26C H 2.267395 -0.778544 0.681429 0.082 Uiso 1 1 calc R U . . .
S100 S 0.08585(14) 0.98282(8) 0.06394(3) 0.0316(3) Uani 1 1 d . . . . .
O100 O -0.0805(4) 1.0843(2) 0.08933(7) 0.0351(6) Uani 1 1 d . . . . .
C100 C 0.3018(6) 0.8970(4) 0.10415(13) 0.0413(9) Uani 1 1 d . . . . .
H10A H 0.420198 0.962975 0.109459 0.062 Uiso 1 1 calc R U . . .
H10B H 0.387634 0.814031 0.091999 0.062 Uiso 1 1 calc R U . . .
H10C H 0.217085 0.866298 0.133285 0.062 Uiso 1 1 calc R U . . .
C101 C -0.0821(6) 0.8350(4) 0.06064(12) 0.0414(9) Uani 1 1 d . . . . .
H10D H -0.135482 0.796644 0.091702 0.062 Uiso 1 1 calc R U . . .
H10E H 0.022131 0.761497 0.046743 0.062 Uiso 1 1 calc R U . . .
H10F H -0.225596 0.865267 0.041668 0.062 Uiso 1 1 calc R U . . .
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'
S S 0.3331 0.5567 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 115(3) . . ?
C2 N1 C6 117.3(3) . . ?
C7 N2 H2 118(2) . . ?
C7 N2 C8 121.1(3) . . ?
C8 N2 H2 119(2) . . ?
N4 N3 C9 109.1(2) . . ?
N3 N4 N5 106.9(2) . . ?
N4 N5 C11 119.9(2) . . ?
C10 N5 N4 110.6(2) . . ?
C10 N5 C11 129.4(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 O1 119.9(3) . . ?
O2 C1 C2 123.4(3) . . ?
N1 C2 C1 116.5(3) . . ?
N1 C2 C3 123.1(3) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 123.2(3) . . ?
N1 C6 C7 117.0(3) . . ?
C5 C6 C7 119.8(3) . . ?
O3 C7 N2 123.0(3) . . ?
O3 C7 C6 120.8(3) . . ?
N2 C7 C6 116.1(3) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 111.9(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N3 C9 C8 121.9(3) . . ?
N3 C9 C10 107.8(3) . . ?
C10 C9 C8 130.3(3) . . ?
N5 C10 C9 105.6(3) . . ?
N5 C10 H10 127.2 . . ?
C9 C10 H10 127.2 . . ?
N5 C11 H11A 109.1 . . ?
N5 C11 H11B 109.1 . . ?
N5 C11 C12 112.6(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C13 114.1(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.5(3) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.5(3) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 C16 114.6(3) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.3(3) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C16 C17 C18 115.0(3) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C17 116.1(3) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
C18 C19 C20 116.5(3) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C19 C20 H20A 108.1 . . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C20 C21 C22 116.9(3) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C21 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C21 116.6(3) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C22 C23 H23A 108.0 . . ?
C22 C23 H23B 108.0 . . ?
C22 C23 C24 117.1(3) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C23 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 C23 116.4(3) . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C24 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
C24 C25 C26 116.4(3) . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O100 S100 C100 106.31(15) . . ?
O100 S100 C101 105.72(14) . . ?
C100 S100 C101 97.28(17) . . ?
S100 C100 H10A 109.5 . . ?
S100 C100 H10B 109.5 . . ?
S100 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
S100 C101 H10D 109.5 . . ?
S100 C101 H10E 109.5 . . ?
S100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.90(4) . ?
O1 C1 1.330(4) . ?
O2 C1 1.212(4) . ?
O3 C7 1.238(4) . ?
N1 C2 1.338(4) . ?
N1 C6 1.342(4) . ?
N2 H2 0.79(3) . ?
N2 C7 1.338(4) . ?
N2 C8 1.453(4) . ?
N3 N4 1.323(4) . ?
N3 C9 1.352(4) . ?
N4 N5 1.341(3) . ?
N5 C10 1.337(4) . ?
N5 C11 1.462(4) . ?
C1 C2 1.495(5) . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 C7 1.497(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.494(4) . ?
C9 C10 1.367(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.501(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.506(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.496(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.499(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.495(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.497(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.488(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.502(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.488(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S100 O100 1.510(2) . ?
S100 C100 1.768(3) . ?
S100 C101 1.776(3) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
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
_geom_hbond_publ_flag
O1 H1 O100 0.90(4) 1.86(4) 2.696(4) 153(4) 1_655 yes
N2 H2 O100 0.79(3) 2.22(3) 2.996(4) 165(3) 1_655 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N1 -5.0(4) . . . . ?
O1 C1 C2 C3 176.1(3) . . . . ?
O2 C1 C2 N1 172.9(3) . . . . ?
O2 C1 C2 C3 -6.0(4) . . . . ?
N1 C2 C3 C4 -1.4(4) . . . . ?
N1 C6 C7 O3 -167.8(3) . . . . ?
N1 C6 C7 N2 13.4(4) . . . . ?
N2 C8 C9 N3 102.2(3) . . . . ?
N2 C8 C9 C10 -74.4(4) . . . . ?
N3 N4 N5 C10 -0.6(3) . . . . ?
N3 N4 N5 C11 -178.7(3) . . . . ?
N3 C9 C10 N5 -0.6(3) . . . . ?
N4 N3 C9 C8 -177.1(3) . . . . ?
N4 N3 C9 C10 0.2(3) . . . . ?
N4 N5 C10 C9 0.8(3) . . . . ?
N4 N5 C11 C12 94.0(3) . . . . ?
N5 C11 C12 C13 -67.5(3) . . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
C2 N1 C6 C5 -1.4(4) . . . . ?
C2 N1 C6 C7 178.3(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 N1 -0.2(4) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C5 C6 C7 O3 12.0(4) . . . . ?
C5 C6 C7 N2 -166.9(3) . . . . ?
C6 N1 C2 C1 -176.5(2) . . . . ?
C6 N1 C2 C3 2.3(4) . . . . ?
C7 N2 C8 C9 91.9(3) . . . . ?
C8 N2 C7 O3 5.2(4) . . . . ?
C8 N2 C7 C6 -175.9(2) . . . . ?
C8 C9 C10 N5 176.4(3) . . . . ?
C9 N3 N4 N5 0.3(3) . . . . ?
C10 N5 C11 C12 -83.6(4) . . . . ?
C11 N5 C10 C9 178.6(3) . . . . ?
C11 C12 C13 C14 -175.6(3) . . . . ?
C12 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C14 C15 C16 C17 -179.2(3) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
C16 C17 C18 C19 179.2(3) . . . . ?
C17 C18 C19 C20 -179.5(3) . . . . ?
C18 C19 C20 C21 179.9(3) . . . . ?
C19 C20 C21 C22 -179.8(3) . . . . ?
C20 C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C24 -179.8(3) . . . . ?
C22 C23 C24 C25 179.2(3) . . . . ?
C23 C24 C25 C26 -179.9(3) . . . . ?
