#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:28:36 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246806.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_7246806
loop_
_publ_author_name
'Wolf, Florian'
'Sirtl, Maximilian T.'
'Klenk, Sebastian'
'Wurzenberger, Maximilian H. H.'
'Armer, Melina'
'Dörflinger, Patrick'
'Ganswindt, Patrick'
'Guntermann, Roman'
'Dyakonov, Vladimir'
'Bein, Thomas'
_publ_section_title
;
 Behind the scenes: insights into the structural properties of amide-based
 hole-transporting materials for lead-free perovskite solar cells
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3142
_journal_page_last               3149
_journal_paper_doi               10.1039/D2CE01512A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '	C48 H42 N4 O8 S, C2 H6 O S'
_chemical_formula_sum            'C50 H48 N4 O9 S2'
_chemical_formula_weight         913.04
_chemical_name_common            'Name eingeben'
_chemical_name_systematic        EDOT-Amide-TPA
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-11-14
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                104.624(5)
_cell_angle_beta                 95.034(5)
_cell_angle_gamma                94.905(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7358(5)
_cell_length_b                   14.8013(9)
_cell_length_c                   20.4291(12)
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      27.3340
_cell_measurement_theta_min      4.3130
_cell_volume                     2240.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      129(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  19.00   1.00   50.00    --  -24.10 -99.00 -60.00   36
  2  ω    -19.00  19.00   1.00   50.00    --  -24.10 -99.00-120.00   38
  3  ω      6.00  96.00   1.00   50.00    --   25.20  57.00-120.00   90
  4  ω    -41.00  49.00   1.00   50.00    --   25.20 -57.00   0.00   90
  5  ω    -46.00 -16.00   1.00   50.00    --   25.20 -77.00 120.00   30
  6  ω     19.00  45.00   1.00   50.00    --   25.20 -77.00 120.00   26
  7  ω     54.00  77.00   1.00   50.00    --   25.20 179.00  30.00   23
  8  ω      2.00  96.00   1.00   50.00    --   25.20  57.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0177682000
_diffrn_orient_matrix_UB_12      0.0356398000
_diffrn_orient_matrix_UB_13      0.0310639000
_diffrn_orient_matrix_UB_21      0.0831168000
_diffrn_orient_matrix_UB_22      0.0129283000
_diffrn_orient_matrix_UB_23      -0.0091699000
_diffrn_orient_matrix_UB_31      -0.0368495000
_diffrn_orient_matrix_UB_32      0.0323580000
_diffrn_orient_matrix_UB_33      -0.0159840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1365
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17423
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         4.135
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0627
_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)+(0.0209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             9151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01512a2.cif
_cod_data_source_block           nx450
_cod_depositor_comments          'Adding full bibliography for 7246806.cif.'
_cod_database_code               7246806
_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   0.966
_shelx_estimated_absorpt_t_max   0.972
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
S1 S 0.78798(11) 0.54655(5) 0.11143(4) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.6912(3) 0.37570(13) -0.06945(11) 0.0280(5) Uani 1 1 d . . . . .
O2 O 0.6824(3) 0.27715(13) 0.03589(11) 0.0271(5) Uani 1 1 d . . . . .
O3 O 0.7690(3) 0.47486(14) 0.23366(11) 0.0293(6) Uani 1 1 d . . . . .
O4 O 0.7909(3) 0.31723(15) 0.66297(11) 0.0320(6) Uani 1 1 d . . . . .
O5 O 0.7181(3) -0.25985(14) 0.31645(11) 0.0308(6) Uani 1 1 d . . . . .
O6 O 0.8186(3) 0.67403(14) 0.01992(11) 0.0350(6) Uani 1 1 d . . . . .
O7 O 0.8056(3) 1.14792(14) -0.19034(12) 0.0324(6) Uani 1 1 d . . . . .
O8 O 0.7064(3) 0.54466(14) -0.55329(11) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.7252(3) 0.31840(17) 0.17863(14) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.7506(3) 0.13095(16) 0.38729(13) 0.0220(6) Uani 1 1 d . . . . .
N3 N 0.7690(4) 0.55939(19) -0.08021(15) 0.0273(7) Uani 1 1 d . . . . .
N4 N 0.7710(3) 0.75747(16) -0.28254(13) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.7457(4) 0.4311(2) 0.11449(16) 0.0218(7) Uani 1 1 d . . . . .
C2 C 0.7635(4) 0.5158(2) 0.02376(16) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.7223(4) 0.4213(2) -0.00146(16) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.7157(4) 0.3726(2) 0.05000(16) 0.0216(7) Uani 1 1 d . . . . .
C5 C 0.7009(4) 0.2320(2) -0.03419(16) 0.0288(8) Uani 1 1 d . . . . .
H5A H 0.651594 0.165234 -0.045311 0.035 Uiso 1 1 calc R U . . .
H5B H 0.826174 0.234213 -0.040938 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6071(4) 0.2808(2) -0.08070(16) 0.0284(8) Uani 1 1 d . . . . .
H6A H 0.609238 0.245662 -0.128717 0.034 Uiso 1 1 calc R U . . .
H6B H 0.483619 0.282747 -0.071627 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7483(4) 0.4109(2) 0.18140(17) 0.0222(7) Uani 1 1 d . . . . .
C8 C 0.7326(3) 0.2761(2) 0.23343(16) 0.0179(7) Uani 1 1 d . . . . .
C9 C 0.7233(4) 0.3233(2) 0.30030(16) 0.0205(7) Uani 1 1 d . . . . .
H9 H 0.713766 0.388819 0.311800 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7278(3) 0.2763(2) 0.35064(16) 0.0199(7) Uani 1 1 d . . . . .
H10 H 0.720365 0.310137 0.396285 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7429(4) 0.1799(2) 0.33610(16) 0.0205(7) Uani 1 1 d . . . . .
C12 C 0.7547(3) 0.1331(2) 0.26837(16) 0.0199(7) Uani 1 1 d . . . . .
H12 H 0.767745 0.067892 0.256787 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7476(3) 0.1803(2) 0.21800(16) 0.0203(7) Uani 1 1 d . . . . .
H13 H 0.753104 0.146809 0.172114 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7668(4) 0.1792(2) 0.45803(16) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.8992(4) 0.2521(2) 0.48644(17) 0.0242(7) Uani 1 1 d . . . . .
H15 H 0.982421 0.268966 0.458822 0.029 Uiso 1 1 calc R U . . .
C16 C 0.9108(4) 0.3002(2) 0.55459(16) 0.0229(7) Uani 1 1 d . . . . .
H16 H 0.999279 0.351101 0.573156 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7931(4) 0.2740(2) 0.59567(16) 0.0232(7) Uani 1 1 d . . . . .
C18 C 0.6649(4) 0.1981(2) 0.56794(17) 0.0273(8) Uani 1 1 d . . . . .
H18 H 0.586528 0.178150 0.596119 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6522(4) 0.1524(2) 0.49981(17) 0.0255(8) Uani 1 1 d . . . . .
H19 H 0.563339 0.101657 0.481171 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7318(4) 0.0310(2) 0.37120(16) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.8500(4) -0.0154(2) 0.40242(16) 0.0235(7) Uani 1 1 d . . . . .
H21 H 0.939040 0.019938 0.436485 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8391(4) -0.1119(2) 0.38439(16) 0.0247(8) Uani 1 1 d . . . . .
H22 H 0.918719 -0.142749 0.406863 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7118(4) -0.1648(2) 0.33327(16) 0.0228(7) Uani 1 1 d . . . . .
C24 C 0.5902(4) -0.1191(2) 0.30408(16) 0.0248(8) Uani 1 1 d . . . . .
H24 H 0.500343 -0.154429 0.270419 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5989(4) -0.0219(2) 0.32371(16) 0.0233(7) Uani 1 1 d . . . . .
H25 H 0.512646 0.008666 0.304357 0.028 Uiso 1 1 calc R U . . .
C26 C 0.9247(4) 0.3923(2) 0.69373(18) 0.0358(9) Uani 1 1 d . . . . .
H26A H 1.039242 0.369207 0.689470 0.054 Uiso 1 1 calc R U . . .
H26B H 0.910535 0.416508 0.742015 0.054 Uiso 1 1 calc R U . . .
H26C H 0.916089 0.442766 0.670833 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5979(4) -0.3148(2) 0.26112(17) 0.0337(9) Uani 1 1 d . . . . .
H27A H 0.478427 -0.309472 0.272884 0.051 Uiso 1 1 calc R U . . .
H27B H 0.620657 -0.380737 0.251787 0.051 Uiso 1 1 calc R U . . .
H27C H 0.611946 -0.292116 0.220589 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7858(4) 0.5905(2) -0.01189(17) 0.0279(8) Uani 1 1 d . . . . .
C29 C 0.7719(4) 0.6128(2) -0.12896(16) 0.0225(7) Uani 1 1 d . . . . .
C30 C 0.8692(4) 0.6994(2) -0.11739(16) 0.0213(7) Uani 1 1 d . . . . .
H30 H 0.936289 0.726629 -0.074596 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8692(4) 0.7462(2) -0.16793(16) 0.0210(7) Uani 1 1 d . . . . .
H31 H 0.935965 0.805788 -0.159242 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7737(4) 0.7081(2) -0.23101(16) 0.0202(7) Uani 1 1 d . . . . .
C33 C 0.6766(4) 0.6202(2) -0.24260(16) 0.0228(7) Uani 1 1 d . . . . .
H33 H 0.609480 0.592626 -0.285322 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6784(4) 0.5736(2) -0.19223(16) 0.0225(7) Uani 1 1 d . . . . .
H34 H 0.614127 0.513318 -0.201025 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7716(4) 0.8565(2) -0.26346(16) 0.0201(7) Uani 1 1 d . . . . .
C36 C 0.8598(4) 0.9132(2) -0.29763(16) 0.0225(7) Uani 1 1 d . . . . .
H36 H 0.912786 0.884854 -0.336839 0.027 Uiso 1 1 calc R U . . .
C37 C 0.8718(4) 1.0111(2) -0.27515(16) 0.0224(7) Uani 1 1 d . . . . .
H37 H 0.932703 1.048944 -0.298873 0.027 Uiso 1 1 calc R U . . .
C38 C 0.7953(4) 1.0523(2) -0.21873(16) 0.0218(7) Uani 1 1 d . . . . .
C39 C 0.6988(4) 0.9967(2) -0.18599(16) 0.0227(7) Uani 1 1 d . . . . .
H39 H 0.641632 1.025206 -0.148025 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6866(4) 0.8997(2) -0.20893(16) 0.0224(7) Uani 1 1 d . . . . .
H40 H 0.618864 0.862114 -0.186943 0.027 Uiso 1 1 calc R U . . .
C41 C 0.7570(4) 0.70625(19) -0.35196(16) 0.0188(7) Uani 1 1 d . . . . .
C42 C 0.8423(4) 0.6262(2) -0.37219(16) 0.0227(7) Uani 1 1 d . . . . .
H42 H 0.916653 0.607872 -0.339427 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8207(4) 0.5735(2) -0.43853(16) 0.0248(8) Uani 1 1 d . . . . .
H43 H 0.877922 0.518397 -0.450819 0.030 Uiso 1 1 calc R U . . .
C44 C 0.7161(4) 0.5996(2) -0.48838(16) 0.0229(7) Uani 1 1 d . . . . .
C45 C 0.6340(4) 0.6803(2) -0.46921(16) 0.0233(7) Uani 1 1 d . . . . .
H45 H 0.563627 0.699976 -0.502405 0.028 Uiso 1 1 calc R U . . .
C46 C 0.6541(4) 0.7325(2) -0.40186(16) 0.0213(7) Uani 1 1 d . . . . .
H46 H 0.596425 0.787466 -0.389497 0.026 Uiso 1 1 calc R U . . .
C47 C 0.9243(5) 1.2061(2) -0.2165(2) 0.0433(10) Uani 1 1 d . . . . .
H47A H 1.040254 1.184389 -0.214376 0.065 Uiso 1 1 calc R U . . .
H47B H 0.931206 1.271331 -0.189075 0.065 Uiso 1 1 calc R U . . .
H47C H 0.882430 1.202527 -0.263859 0.065 Uiso 1 1 calc R U . . .
C48 C 0.5973(4) 0.5715(2) -0.60375(17) 0.0363(9) Uani 1 1 d . . . . .
H48A H 0.475692 0.565879 -0.593881 0.054 Uiso 1 1 calc R U . . .
H48B H 0.607084 0.530275 -0.648761 0.054 Uiso 1 1 calc R U . . .
H48C H 0.634222 0.636710 -0.603194 0.054 Uiso 1 1 calc R U . . .
S2 S 0.70817(12) 0.96243(6) 0.05089(5) 0.0350(2) Uani 1 1 d . . . . .
O9 O 0.7516(3) 1.05904(15) 0.04222(13) 0.0476(7) Uani 1 1 d . . . . .
C49 C 0.6712(4) 0.8858(2) -0.03174(18) 0.0395(9) Uani 1 1 d . . . . .
H49A H 0.561803 0.896908 -0.054962 0.059 Uiso 1 1 calc R U . . .
H49B H 0.663150 0.820627 -0.028689 0.059 Uiso 1 1 calc R U . . .
H49C H 0.768063 0.897443 -0.057482 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9085(5) 0.9236(3) 0.0753(2) 0.0590(13) Uani 1 1 d . . . . .
H50A H 0.990328 0.928389 0.042039 0.089 Uiso 1 1 calc R U . . .
H50B H 0.887897 0.858048 0.077125 0.089 Uiso 1 1 calc R U . . .
H50C H 0.958068 0.962860 0.120339 0.089 Uiso 1 1 calc R U . . .
H1 H 0.726(4) 0.280(2) 0.1398(16) 0.027(9) Uiso 1 1 d . . . . .
H3 H 0.737(4) 0.502(2) -0.0988(16) 0.026(9) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C2 S1 C1 92.49(15) . . ?
C3 O1 C6 111.9(2) . . ?
C4 O2 C5 111.9(2) . . ?
C17 O4 C26 117.2(3) . . ?
C23 O5 C27 117.0(2) . . ?
C38 O7 C47 116.7(3) . . ?
C44 O8 C48 116.4(2) . . ?
C7 N1 C8 128.0(3) . . ?
C7 N1 H1 117(2) . . ?
C8 N1 H1 114(2) . . ?
C11 N2 C20 121.9(3) . . ?
C11 N2 C14 121.6(2) . . ?
C20 N2 C14 116.3(2) . . ?
C28 N3 C29 128.4(3) . . ?
C28 N3 H3 119(2) . . ?
C29 N3 H3 111(2) . . ?
C35 N4 C41 121.3(2) . . ?
C35 N4 C32 119.1(3) . . ?
C41 N4 C32 119.5(2) . . ?
C4 C1 C7 131.0(3) . . ?
C4 C1 S1 110.3(2) . . ?
C7 C1 S1 118.6(2) . . ?
C3 C2 C28 130.4(3) . . ?
C3 C2 S1 110.8(2) . . ?
C28 C2 S1 118.8(2) . . ?
C2 C3 O1 124.6(3) . . ?
C2 C3 C4 113.2(3) . . ?
O1 C3 C4 122.2(3) . . ?
O2 C4 C1 124.0(3) . . ?
O2 C4 C3 122.9(3) . . ?
C1 C4 C3 113.1(3) . . ?
O2 C5 C6 110.0(2) . . ?
O2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O1 C6 C5 109.7(2) . . ?
O1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O3 C7 N1 125.2(3) . . ?
O3 C7 C1 120.6(3) . . ?
N1 C7 C1 114.3(3) . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 N1 124.4(3) . . ?
C13 C8 N1 117.1(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 N2 120.4(3) . . ?
C10 C11 N2 122.3(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 N2 120.1(3) . . ?
C15 C14 N2 121.1(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O4 C17 C16 124.8(3) . . ?
O4 C17 C18 115.7(3) . . ?
C16 C17 C18 119.5(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C25 C20 C21 118.7(3) . . ?
C25 C20 N2 121.1(2) . . ?
C21 C20 N2 120.2(3) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
O5 C23 C24 125.1(3) . . ?
O5 C23 C22 115.9(2) . . ?
C24 C23 C22 119.0(3) . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 N3 124.3(3) . . ?
O6 C28 C2 121.3(3) . . ?
N3 C28 C2 114.4(3) . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 N3 123.4(3) . . ?
C34 C29 N3 117.7(3) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 N4 121.2(3) . . ?
C33 C32 N4 120.5(3) . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C40 C35 C36 118.1(3) . . ?
C40 C35 N4 120.5(3) . . ?
C36 C35 N4 121.4(3) . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 O7 124.5(3) . . ?
C37 C38 C39 120.0(3) . . ?
O7 C38 C39 115.4(3) . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C46 C41 C42 117.7(3) . . ?
C46 C41 N4 121.3(3) . . ?
C42 C41 N4 121.0(3) . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 121.1(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
O8 C44 C45 124.6(3) . . ?
O8 C44 C43 117.0(3) . . ?
C45 C44 C43 118.4(3) . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 S2 C49 106.41(16) . . ?
O9 S2 C50 106.62(17) . . ?
C49 S2 C50 96.58(18) . . ?
S2 C49 H49A 109.5 . . ?
S2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S2 C50 H50A 109.5 . . ?
S2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
S1 C2 1.722(3) . ?
S1 C1 1.730(3) . ?
O1 C3 1.372(3) . ?
O1 C6 1.450(3) . ?
O2 C4 1.366(3) . ?
O2 C5 1.444(3) . ?
O3 C7 1.223(3) . ?
O4 C17 1.365(4) . ?
O4 C26 1.428(3) . ?
O5 C23 1.368(3) . ?
O5 C27 1.423(3) . ?
O6 C28 1.235(3) . ?
O7 C38 1.380(3) . ?
O7 C47 1.433(4) . ?
O8 C44 1.361(3) . ?
O8 C48 1.430(3) . ?
N1 C7 1.351(4) . ?
N1 C8 1.413(4) . ?
N1 H1 0.85(3) . ?
N2 C11 1.415(4) . ?
N2 C20 1.423(3) . ?
N2 C14 1.430(4) . ?
N3 C28 1.345(4) . ?
N3 C29 1.420(4) . ?
N3 H3 0.84(3) . ?
N4 C35 1.418(3) . ?
N4 C41 1.419(4) . ?
N4 C32 1.424(4) . ?
C1 C4 1.369(4) . ?
C1 C7 1.470(4) . ?
C2 C3 1.362(4) . ?
C2 C28 1.476(4) . ?
C3 C4 1.418(4) . ?
C5 C6 1.506(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.379(4) . ?
C8 C13 1.390(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(4) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.384(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.384(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.384(4) . ?
C29 C34 1.384(4) . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(4) . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.387(4) . ?
C35 C36 1.393(4) . ?
C36 C37 1.398(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(4) . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.391(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.370(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S2 O9 1.498(2) . ?
S2 C49 1.763(3) . ?
S2 C50 1.773(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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
C6 H6A O7 0.99 2.40 3.185(4) 135.3 1_545
C9 H9 O3 0.95 2.33 2.916(4) 119.8 .
C13 H13 O9 0.95 2.64 3.591(4) 176.4 1_545
C26 H26A O5 0.98 2.57 3.514(4) 160.9 2_756
C27 H27A O4 0.98 2.57 3.504(4) 160.3 2_656
C27 H27B O3 0.98 2.47 3.422(4) 162.9 1_545
C30 H30 O6 0.95 2.47 2.977(4) 113.2 .
C47 H47C O4 0.98 2.63 3.424(4) 138.2 1_564
C48 H48C O5 0.98 2.60 3.419(4) 141.4 1_564
C49 H49A O9 0.98 2.58 3.439(4) 146.2 2_675
N1 H1 O2 0.85(3) 2.11(3) 2.808(3) 139(3) .
N3 H3 O1 0.84(3) 2.12(3) 2.801(3) 138(3) .
C6 H6A O7 0.99 2.40 3.185(4) 135.3 1_545
C9 H9 O3 0.95 2.33 2.916(4) 119.8 .
C13 H13 O9 0.95 2.64 3.591(4) 176.4 1_545
C26 H26A O5 0.98 2.57 3.514(4) 160.9 2_756
C27 H27A O4 0.98 2.57 3.504(4) 160.3 2_656
C27 H27B O3 0.98 2.47 3.422(4) 162.9 1_545
C30 H30 O6 0.95 2.47 2.977(4) 113.2 .
C47 H47C O4 0.98 2.63 3.424(4) 138.2 1_564
C48 H48C O5 0.98 2.60 3.419(4) 141.4 1_564
C49 H49A O9 0.98 2.58 3.439(4) 146.2 2_675
N1 H1 O2 0.85(3) 2.11(3) 2.808(3) 139(3) .
N3 H3 O1 0.84(3) 2.12(3) 2.801(3) 138(3) .
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
C2 S1 C1 C4 0.5(2) . . . . ?
C2 S1 C1 C7 180.0(2) . . . . ?
C1 S1 C2 C3 0.8(2) . . . . ?
C1 S1 C2 C28 180.0(3) . . . . ?
C28 C2 C3 O1 -0.3(5) . . . . ?
S1 C2 C3 O1 178.7(2) . . . . ?
C28 C2 C3 C4 179.1(3) . . . . ?
S1 C2 C3 C4 -1.9(3) . . . . ?
C6 O1 C3 C2 -164.9(3) . . . . ?
C6 O1 C3 C4 15.7(4) . . . . ?
C5 O2 C4 C1 -165.0(3) . . . . ?
C5 O2 C4 C3 15.2(4) . . . . ?
C7 C1 C4 O2 -0.9(5) . . . . ?
S1 C1 C4 O2 178.5(2) . . . . ?
C7 C1 C4 C3 178.9(3) . . . . ?
S1 C1 C4 C3 -1.6(3) . . . . ?
C2 C3 C4 O2 -177.8(3) . . . . ?
O1 C3 C4 O2 1.6(5) . . . . ?
C2 C3 C4 C1 2.3(4) . . . . ?
O1 C3 C4 C1 -178.3(3) . . . . ?
C4 O2 C5 C6 -47.1(3) . . . . ?
C3 O1 C6 C5 -47.4(3) . . . . ?
O2 C5 C6 O1 65.4(3) . . . . ?
C8 N1 C7 O3 -5.0(5) . . . . ?
C8 N1 C7 C1 175.4(3) . . . . ?
C4 C1 C7 O3 -176.1(3) . . . . ?
S1 C1 C7 O3 4.5(4) . . . . ?
C4 C1 C7 N1 3.6(5) . . . . ?
S1 C1 C7 N1 -175.8(2) . . . . ?
C7 N1 C8 C9 16.5(5) . . . . ?
C7 N1 C8 C13 -164.5(3) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
N1 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 N2 178.9(3) . . . . ?
C20 N2 C11 C12 -14.0(4) . . . . ?
C14 N2 C11 C12 169.9(3) . . . . ?
C20 N2 C11 C10 167.5(3) . . . . ?
C14 N2 C11 C10 -8.5(4) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
N2 C11 C12 C13 -179.9(3) . . . . ?
C11 C12 C13 C8 1.5(4) . . . . ?
C9 C8 C13 C12 -0.5(4) . . . . ?
N1 C8 C13 C12 -179.6(3) . . . . ?
C11 N2 C14 C19 128.5(3) . . . . ?
C20 N2 C14 C19 -47.8(4) . . . . ?
C11 N2 C14 C15 -52.9(4) . . . . ?
C20 N2 C14 C15 130.8(3) . . . . ?
C19 C14 C15 C16 -3.3(4) . . . . ?
N2 C14 C15 C16 178.1(2) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C26 O4 C17 C16 -2.9(4) . . . . ?
C26 O4 C17 C18 177.3(3) . . . . ?
C15 C16 C17 O4 -178.9(3) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
O4 C17 C18 C19 177.4(3) . . . . ?
C16 C17 C18 C19 -2.4(4) . . . . ?
C17 C18 C19 C14 1.1(4) . . . . ?
C15 C14 C19 C18 1.7(4) . . . . ?
N2 C14 C19 C18 -179.7(3) . . . . ?
C11 N2 C20 C25 -46.9(4) . . . . ?
C14 N2 C20 C25 129.4(3) . . . . ?
C11 N2 C20 C21 131.9(3) . . . . ?
C14 N2 C20 C21 -51.8(4) . . . . ?
C25 C20 C21 C22 2.6(5) . . . . ?
N2 C20 C21 C22 -176.2(3) . . . . ?
C20 C21 C22 C23 1.6(5) . . . . ?
C27 O5 C23 C24 4.9(5) . . . . ?
C27 O5 C23 C22 -175.5(3) . . . . ?
C21 C22 C23 O5 176.4(3) . . . . ?
C21 C22 C23 C24 -4.0(5) . . . . ?
O5 C23 C24 C25 -178.2(3) . . . . ?
C22 C23 C24 C25 2.3(5) . . . . ?
C21 C20 C25 C24 -4.4(5) . . . . ?
N2 C20 C25 C24 174.5(3) . . . . ?
C23 C24 C25 C20 1.9(5) . . . . ?
C29 N3 C28 O6 -4.9(5) . . . . ?
C29 N3 C28 C2 175.6(3) . . . . ?
C3 C2 C28 O6 177.7(3) . . . . ?
S1 C2 C28 O6 -1.2(4) . . . . ?
C3 C2 C28 N3 -2.8(5) . . . . ?
S1 C2 C28 N3 178.2(2) . . . . ?
C28 N3 C29 C30 31.7(5) . . . . ?
C28 N3 C29 C34 -151.4(3) . . . . ?
C34 C29 C30 C31 1.4(4) . . . . ?
N3 C29 C30 C31 178.3(3) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C30 C31 C32 N4 178.7(3) . . . . ?
C35 N4 C32 C31 -36.8(4) . . . . ?
C41 N4 C32 C31 147.0(3) . . . . ?
C35 N4 C32 C33 142.0(3) . . . . ?
C41 N4 C32 C33 -34.2(4) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
N4 C32 C33 C34 -179.2(3) . . . . ?
C32 C33 C34 C29 1.4(5) . . . . ?
C30 C29 C34 C33 -2.0(4) . . . . ?
N3 C29 C34 C33 -179.0(3) . . . . ?
C41 N4 C35 C40 141.9(3) . . . . ?
C32 N4 C35 C40 -34.2(4) . . . . ?
C41 N4 C35 C36 -39.5(4) . . . . ?
C32 N4 C35 C36 144.4(3) . . . . ?
C40 C35 C36 C37 3.9(4) . . . . ?
N4 C35 C36 C37 -174.8(2) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 O7 176.9(3) . . . . ?
C36 C37 C38 C39 -3.1(4) . . . . ?
C47 O7 C38 C37 -9.0(4) . . . . ?
C47 O7 C38 C39 171.1(3) . . . . ?
C37 C38 C39 C40 2.7(4) . . . . ?
O7 C38 C39 C40 -177.4(2) . . . . ?
C38 C39 C40 C35 1.2(4) . . . . ?
C36 C35 C40 C39 -4.4(4) . . . . ?
N4 C35 C40 C39 174.3(3) . . . . ?
C35 N4 C41 C46 -35.8(4) . . . . ?
C32 N4 C41 C46 140.3(3) . . . . ?
C35 N4 C41 C42 146.0(3) . . . . ?
C32 N4 C41 C42 -37.9(4) . . . . ?
C46 C41 C42 C43 -2.2(4) . . . . ?
N4 C41 C42 C43 176.1(3) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C48 O8 C44 C45 -2.7(4) . . . . ?
C48 O8 C44 C43 179.3(3) . . . . ?
C42 C43 C44 O8 178.1(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
O8 C44 C45 C46 -178.9(3) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C41 0.4(5) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
N4 C41 C46 C45 -177.1(3) . . . . ?
