#------------------------------------------------------------------------------
#$Date: 2025-10-06 08:57:16 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302415 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575483.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_1575483
loop_
_publ_author_name
'Ma, Sibo'
'Asada, Yuichi'
'Yamaguchi, Shigehiro'
'Taki, Masayasu'
_publ_section_title
;
 Unsymmetric thieno-phospha-rhodamines: a new class of near-infrared
 fluorescent probes for stimuli-responsive organelle imaging.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14653
_journal_page_last               14656
_journal_paper_doi               10.1039/d5cc03133h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C41 H41 F6 N2 O7 P S'
_chemical_formula_weight         850.79
_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   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-06-02 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                114.008(4)
_cell_angle_beta                 98.048(4)
_cell_angle_gamma                95.365(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1982(4)
_cell_length_b                   14.3510(6)
_cell_length_c                   15.6944(7)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.1260
_cell_measurement_theta_min      2.6300
_cell_volume                     2048.62(17)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18337
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.629
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.197
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0561
_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)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4706
_reflns_number_total             7642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03133h3.cif
_cod_data_source_block           231227_Ma_1_autored
_cod_depositor_comments          'Adding full bibliography for 1575483.cif.'
_cod_original_cell_volume        2048.62(16)
_cod_database_code               1575483
_shelx_shelxl_version_number     2018/1
_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   0.983
_shelx_estimated_absorpt_t_max   0.996
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
S001 S 0.75303(8) 0.74254(5) 0.65890(5) 0.0211(2) Uani 1 1 d . . . . .
P002 P 0.76132(8) 0.86747(6) 0.96192(5) 0.0207(2) Uani 1 1 d . . . . .
O003 O 0.8325(2) 0.96737(15) 1.04064(13) 0.0266(5) Uani 1 1 d . . . . .
O004 O 0.4566(2) 0.82385(14) 0.63354(14) 0.0264(5) Uani 1 1 d . . . . .
O005 O 0.4813(2) 0.54737(14) 0.71564(15) 0.0312(5) Uani 1 1 d . . . . .
N006 N 1.0119(2) 0.81563(17) 0.67646(16) 0.0212(6) Uani 1 1 d . . . . .
F007 F 0.3206(2) 0.99054(16) 0.46162(18) 0.0696(7) Uani 1 1 d . . . . .
F008 F -0.1435(2) 0.46272(16) 0.28951(18) 0.0702(7) Uani 1 1 d . . . . .
N009 N 0.3236(2) 0.91353(18) 1.09097(17) 0.0245(6) Uani 1 1 d . . . . .
F00A F 0.2013(3) 1.05055(17) 0.38241(19) 0.0831(9) Uani 1 1 d . . . . .
O14 O 0.1144(3) 0.82434(18) 0.40850(18) 0.0518(7) Uani 1 1 d . . . . .
O13 O -0.0222(3) 0.6495(2) 0.3161(2) 0.0697(9) Uani 1 1 d . . . . .
H42 H 0.030895 0.706066 0.341919 0.105 Uiso 0.8485 1 calc R U P . .
O00D O 0.0685(3) 0.8629(2) 0.28318(18) 0.0610(8) Uani 1 1 d . . . . .
F00E F 0.0149(3) 0.39071(19) 0.2314(2) 0.0904(9) Uani 1 1 d . . . . .
F00F F -0.1090(3) 0.4521(2) 0.15488(18) 0.1042(11) Uani 1 1 d . . . . .
C00G C 0.4678(3) 0.6812(2) 0.6689(2) 0.0195(7) Uani 1 1 d . . . . .
C00H C 0.4238(3) 0.7188(2) 0.6020(2) 0.0205(7) Uani 1 1 d . . . . .
C00I C 0.5000(3) 0.7876(2) 0.84862(19) 0.0196(7) Uani 1 1 d . . . . .
C00J C 0.9152(3) 0.8618(2) 0.8221(2) 0.0210(7) Uani 1 1 d . . . . .
H1 H 0.992587 0.903938 0.867847 0.025 Uiso 1 1 calc R U . . .
C00K C 0.3610(3) 0.7664(2) 0.8443(2) 0.0203(7) Uani 1 1 d . . . . .
H2 H 0.305343 0.722423 0.784569 0.024 Uiso 1 1 calc R U . . .
F00L F 0.1415(3) 1.04118(19) 0.5027(2) 0.1014(11) Uani 1 1 d . . . . .
C00M C 0.3018(3) 0.8062(2) 0.9224(2) 0.0236(7) Uani 1 1 d . . . . .
H3 H 0.207401 0.789612 0.915399 0.028 Uiso 1 1 calc R U . . .
C00N C 0.5802(3) 0.8506(2) 0.9412(2) 0.0190(7) Uani 1 1 d . . . . .
C00O C 0.9120(3) 0.8125(2) 0.7215(2) 0.0208(7) Uani 1 1 d . . . . .
C00P C 0.5562(3) 0.7508(2) 0.7635(2) 0.0194(7) Uani 1 1 d . . . . .
C00Q C 0.5221(3) 0.8916(2) 1.0201(2) 0.0215(7) Uani 1 1 d . . . . .
H4 H 0.577847 0.933979 1.080238 0.026 Uiso 1 1 calc R U . . .
C00R C 0.3807(3) 0.8719(2) 1.0133(2) 0.0214(7) Uani 1 1 d . . . . .
C00S C 0.7941(3) 0.8411(2) 0.8445(2) 0.0213(7) Uani 1 1 d . . . . .
C00T C 1.1461(3) 0.8770(2) 0.7252(2) 0.0260(7) Uani 1 1 d . . . . .
H5 H 1.215252 0.834884 0.700405 0.031 Uiso 1 1 calc R U . . .
H6 H 1.157221 0.895184 0.794057 0.031 Uiso 1 1 calc R U . . .
C00U C 0.3515(3) 0.6514(2) 0.5117(2) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.322772 0.676448 0.465951 0.029 Uiso 1 1 calc R U . . .
C00V C 0.3224(3) 0.5470(2) 0.4903(2) 0.0274(8) Uani 1 1 d . . . . .
H8 H 0.274728 0.500516 0.428525 0.033 Uiso 1 1 calc R U . . .
C00W C 0.4078(3) 0.9725(2) 1.1856(2) 0.0272(8) Uani 1 1 d . . . . .
H9 H 0.460530 0.926934 1.202929 0.041 Uiso 1 1 calc R U . . .
H10 H 0.350709 1.000878 1.232195 0.041 Uiso 1 1 calc R U . . .
H11 H 0.468639 1.029301 1.185116 0.041 Uiso 1 1 calc R U . . .
C00X C 0.4341(3) 0.5751(2) 0.6448(2) 0.0213(7) Uani 1 1 d . . . . .
C00Y C 0.3605(3) 0.5085(2) 0.5557(2) 0.0259(7) Uani 1 1 d . . . . .
H12 H 0.336473 0.437022 0.539754 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.8003(3) 0.7552(2) 0.9789(2) 0.0233(7) Uani 1 1 d . . . . .
C010 C 0.9934(3) 0.7523(2) 0.5723(2) 0.0287(8) Uani 1 1 d . . . . .
H13 H 1.059809 0.782735 0.546442 0.034 Uiso 1 1 calc R U . . .
H14 H 0.902492 0.753259 0.541030 0.034 Uiso 1 1 calc R U . . .
C011 C 0.6890(3) 0.7791(2) 0.76438(19) 0.0188(7) Uani 1 1 d . . . . .
O012 O 0.1640(3) 0.5772(2) 0.3011(2) 0.0741(9) Uani 1 1 d . . . . .
C013 C 0.1819(3) 0.8798(2) 1.0848(2) 0.0298(8) Uani 1 1 d . . . . .
H15 H 0.126943 0.902459 1.042788 0.045 Uiso 1 1 calc R U . . .
H16 H 0.160064 0.910069 1.148373 0.045 Uiso 1 1 calc R U . . .
H17 H 0.163385 0.804176 1.059215 0.045 Uiso 1 1 calc R U . . .
C014 C 0.8738(3) 0.7687(2) 1.0665(2) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.905807 0.836501 1.115108 0.035 Uiso 1 1 calc R U . . .
C015 C 0.7541(3) 0.6541(2) 0.9087(2) 0.0355(9) Uani 1 1 d . . . . .
H19 H 0.703525 0.643517 0.848954 0.043 Uiso 1 1 calc R U . . .
C016 C 0.4262(4) 0.8651(2) 0.5652(2) 0.0357(9) Uani 1 1 d . . . . .
H20 H 0.475817 0.835639 0.513832 0.054 Uiso 1 1 calc R U . . .
H21 H 0.452518 0.940484 0.596176 0.054 Uiso 1 1 calc R U . . .
H22 H 0.329613 0.847298 0.538770 0.054 Uiso 1 1 calc R U . . .
C017 C 0.1155(4) 0.8821(3) 0.3654(2) 0.0362(9) Uani 1 1 d . . . . .
C018 C 1.0104(3) 0.6410(2) 0.5497(2) 0.0356(9) Uani 1 1 d . . . . .
H23 H 1.100345 0.639920 0.580582 0.053 Uiso 1 1 calc R U . . .
H24 H 0.999230 0.601501 0.480736 0.053 Uiso 1 1 calc R U . . .
H25 H 0.942718 0.610012 0.573307 0.053 Uiso 1 1 calc R U . . .
C019 C 0.1927(4) 0.9911(3) 0.4282(3) 0.0380(9) Uani 1 1 d . . . . .
C01A C 0.4512(4) 0.4407(2) 0.6985(2) 0.0404(9) Uani 1 1 d . . . . .
H26 H 0.353668 0.419152 0.684755 0.061 Uiso 1 1 calc R U . . .
H27 H 0.490948 0.432263 0.755018 0.061 Uiso 1 1 calc R U . . .
H28 H 0.488641 0.397832 0.644109 0.061 Uiso 1 1 calc R U . . .
C01B C 0.7813(4) 0.5693(3) 0.9253(3) 0.0403(9) Uani 1 1 d . . . . .
H29 H 0.749478 0.501211 0.877110 0.048 Uiso 1 1 calc R U . . .
C01C C 0.8550(4) 0.5842(3) 1.0125(3) 0.0391(9) Uani 1 1 d . . . . .
H30 H 0.874496 0.526216 1.023730 0.047 Uiso 1 1 calc R U . . .
C01D C 1.1671(3) 0.9755(2) 0.7110(2) 0.0391(9) Uani 1 1 d . . . . .
H31 H 1.155295 0.957890 0.642813 0.059 Uiso 1 1 calc R U . . .
H32 H 1.258081 1.013326 0.742779 0.059 Uiso 1 1 calc R U . . .
H33 H 1.101410 1.018975 0.738120 0.059 Uiso 1 1 calc R U . . .
C01E C 0.9002(3) 0.6833(3) 1.0830(2) 0.0374(9) Uani 1 1 d . . . . .
H34 H 0.949522 0.693244 1.142952 0.045 Uiso 1 1 calc R U . . .
C01F C 0.6564(4) 0.2779(3) 0.8096(3) 0.0483(10) Uani 1 1 d . . . . .
H35 H 0.751687 0.290733 0.820201 0.058 Uiso 1 1 calc R U . . .
C01G C 0.0450(5) 0.5748(3) 0.2901(3) 0.0470(10) Uani 1 1 d . . . . .
C01H C 0.4516(4) 0.2911(3) 0.8696(3) 0.0507(11) Uani 1 1 d . . . . .
H36 H 0.406633 0.313744 0.921774 0.061 Uiso 1 1 calc R U . . .
C01I C 0.4450(5) 0.2061(3) 0.7025(3) 0.0523(11) Uani 1 1 d . . . . .
H37 H 0.395085 0.168845 0.639418 0.063 Uiso 1 1 calc R U . . .
C01J C 0.3783(4) 0.2391(3) 0.7782(3) 0.0512(11) Uani 1 1 d . . . . .
H38 H 0.283010 0.226009 0.767112 0.061 Uiso 1 1 calc R U . . .
C01K C -0.0491(5) 0.4698(3) 0.2405(3) 0.0524(11) Uani 1 1 d . . . . .
C01L C 0.5919(4) 0.3105(3) 0.8858(3) 0.0503(11) Uani 1 1 d . . . . .
H39 H 0.642515 0.345933 0.948859 0.060 Uiso 1 1 calc R U . . .
C01M C 0.5833(5) 0.2270(3) 0.7185(3) 0.0533(11) Uani 1 1 d . . . . .
H40 H 0.628080 0.206134 0.666201 0.064 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 0.0033 0.0016 '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 0.0061 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C00O S001 C011 91.80(14) . . ?
O003 P002 C00N 115.58(12) . . ?
O003 P002 C00Z 113.59(13) . . ?
C00N P002 C00Z 104.18(13) . . ?
O003 P002 C00S 116.44(12) . . ?
C00N P002 C00S 101.95(13) . . ?
C00Z P002 C00S 103.43(13) . . ?
C00H O004 C016 117.0(2) . . ?
C00X O005 C01A 118.4(2) . . ?
C00O N006 C00T 123.2(2) . . ?
C00O N006 C010 120.3(2) . . ?
C00T N006 C010 116.5(2) . . ?
C00R N009 C013 120.0(2) . . ?
C00R N009 C00W 120.3(2) . . ?
C013 N009 C00W 118.0(2) . . ?
C01G O13 H42 109.5 . . ?
C00H C00G C00X 119.0(3) . . ?
C00H C00G C00P 121.4(2) . . ?
C00X C00G C00P 119.5(3) . . ?
O004 C00H C00U 124.7(3) . . ?
O004 C00H C00G 114.7(2) . . ?
C00U C00H C00G 120.5(3) . . ?
C00K C00I C00N 116.1(3) . . ?
C00K C00I C00P 121.2(3) . . ?
C00N C00I C00P 122.6(3) . . ?
C00S C00J C00O 112.3(3) . . ?
C00S C00J H1 123.9 . . ?
C00O C00J H1 123.9 . . ?
C00M C00K C00I 123.2(3) . . ?
C00M C00K H2 118.4 . . ?
C00I C00K H2 118.4 . . ?
C00K C00M C00R 120.5(3) . . ?
C00K C00M H3 119.7 . . ?
C00R C00M H3 119.7 . . ?
C00Q C00N C00I 121.2(3) . . ?
C00Q C00N P002 117.0(2) . . ?
C00I C00N P002 121.5(2) . . ?
N006 C00O C00J 127.7(3) . . ?
N006 C00O S001 121.0(2) . . ?
C00J C00O S001 111.3(2) . . ?
C011 C00P C00I 122.4(3) . . ?
C011 C00P C00G 117.4(2) . . ?
C00I C00P C00G 120.1(3) . . ?
C00N C00Q C00R 121.6(3) . . ?
C00N C00Q H4 119.2 . . ?
C00R C00Q H4 119.2 . . ?
N009 C00R C00M 121.3(3) . . ?
N009 C00R C00Q 121.5(3) . . ?
C00M C00R C00Q 117.2(3) . . ?
C00J C00S C011 114.9(3) . . ?
C00J C00S P002 126.8(2) . . ?
C011 C00S P002 117.7(2) . . ?
N006 C00T C01D 111.8(3) . . ?
N006 C00T H5 109.3 . . ?
C01D C00T H5 109.3 . . ?
N006 C00T H6 109.3 . . ?
C01D C00T H6 109.3 . . ?
H5 C00T H6 107.9 . . ?
C00V C00U C00H 118.5(3) . . ?
C00V C00U H7 120.7 . . ?
C00H C00U H7 120.7 . . ?
C00Y C00V C00U 122.1(3) . . ?
C00Y C00V H8 118.9 . . ?
C00U C00V H8 118.9 . . ?
N009 C00W H9 109.5 . . ?
N009 C00W H10 109.5 . . ?
H9 C00W H10 109.5 . . ?
N009 C00W H11 109.5 . . ?
H9 C00W H11 109.5 . . ?
H10 C00W H11 109.5 . . ?
O005 C00X C00Y 125.6(3) . . ?
O005 C00X C00G 114.0(2) . . ?
C00Y C00X C00G 120.4(3) . . ?
C00V C00Y C00X 119.3(3) . . ?
C00V C00Y H12 120.3 . . ?
C00X C00Y H12 120.3 . . ?
C014 C00Z C015 118.4(3) . . ?
C014 C00Z P002 119.2(2) . . ?
C015 C00Z P002 122.3(2) . . ?
N006 C010 C018 111.3(3) . . ?
N006 C010 H13 109.4 . . ?
C018 C010 H13 109.4 . . ?
N006 C010 H14 109.4 . . ?
C018 C010 H14 109.4 . . ?
H13 C010 H14 108.0 . . ?
C00P C011 C00S 128.4(3) . . ?
C00P C011 S001 121.9(2) . . ?
C00S C011 S001 109.6(2) . . ?
N009 C013 H15 109.5 . . ?
N009 C013 H16 109.5 . . ?
H15 C013 H16 109.5 . . ?
N009 C013 H17 109.5 . . ?
H15 C013 H17 109.5 . . ?
H16 C013 H17 109.5 . . ?
C01E C014 C00Z 120.5(3) . . ?
C01E C014 H18 119.8 . . ?
C00Z C014 H18 119.8 . . ?
C01B C015 C00Z 120.9(3) . . ?
C01B C015 H19 119.5 . . ?
C00Z C015 H19 119.5 . . ?
O004 C016 H20 109.5 . . ?
O004 C016 H21 109.5 . . ?
H20 C016 H21 109.5 . . ?
O004 C016 H22 109.5 . . ?
H20 C016 H22 109.5 . . ?
H21 C016 H22 109.5 . . ?
O00D C017 O14 130.0(3) . . ?
O00D C017 C019 117.2(3) . . ?
O14 C017 C019 112.7(3) . . ?
C010 C018 H23 109.5 . . ?
C010 C018 H24 109.5 . . ?
H23 C018 H24 109.5 . . ?
C010 C018 H25 109.5 . . ?
H23 C018 H25 109.5 . . ?
H24 C018 H25 109.5 . . ?
F00L C019 F00A 106.8(3) . . ?
F00L C019 F007 106.1(3) . . ?
F00A C019 F007 104.1(3) . . ?
F00L C019 C017 113.6(3) . . ?
F00A C019 C017 113.3(3) . . ?
F007 C019 C017 112.2(3) . . ?
O005 C01A H26 109.5 . . ?
O005 C01A H27 109.5 . . ?
H26 C01A H27 109.5 . . ?
O005 C01A H28 109.5 . . ?
H26 C01A H28 109.5 . . ?
H27 C01A H28 109.5 . . ?
C015 C01B C01C 119.9(3) . . ?
C015 C01B H29 120.1 . . ?
C01C C01B H29 120.1 . . ?
C01E C01C C01B 120.1(3) . . ?
C01E C01C H30 120.0 . . ?
C01B C01C H30 120.0 . . ?
C00T C01D H31 109.5 . . ?
C00T C01D H32 109.5 . . ?
H31 C01D H32 109.5 . . ?
C00T C01D H33 109.5 . . ?
H31 C01D H33 109.5 . . ?
H32 C01D H33 109.5 . . ?
C01C C01E C014 120.3(3) . . ?
C01C C01E H34 119.9 . . ?
C014 C01E H34 119.9 . . ?
C01M C01F C01L 120.2(4) . . ?
C01M C01F H35 119.9 . . ?
C01L C01F H35 119.9 . . ?
O012 C01G O13 129.6(4) . . ?
O012 C01G C01K 119.4(4) . . ?
O13 C01G C01K 111.0(4) . . ?
C01J C01H C01L 120.2(4) . . ?
C01J C01H H36 119.9 . . ?
C01L C01H H36 119.9 . . ?
C01M C01I C01J 120.3(4) . . ?
C01M C01I H37 119.9 . . ?
C01J C01I H37 119.8 . . ?
C01H C01J C01I 119.4(4) . . ?
C01H C01J H38 120.3 . . ?
C01I C01J H38 120.3 . . ?
F00F C01K F00E 106.5(4) . . ?
F00F C01K F008 108.0(4) . . ?
F00E C01K F008 105.0(3) . . ?
F00F C01K C01G 112.1(3) . . ?
F00E C01K C01G 112.8(4) . . ?
F008 C01K C01G 112.0(3) . . ?
C01F C01L C01H 119.5(4) . . ?
C01F C01L H39 120.2 . . ?
C01H C01L H39 120.2 . . ?
C01F C01M C01I 120.3(4) . . ?
C01F C01M H40 119.9 . . ?
C01I C01M H40 119.9 . . ?
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
S001 C00O 1.746(3) . ?
S001 C011 1.761(3) . ?
P002 O003 1.490(2) . ?
P002 C00N 1.806(3) . ?
P002 C00Z 1.807(3) . ?
P002 C00S 1.811(3) . ?
O004 C00H 1.372(3) . ?
O004 C016 1.434(3) . ?
O005 C00X 1.368(3) . ?
O005 C01A 1.437(3) . ?
N006 C00O 1.326(4) . ?
N006 C00T 1.472(4) . ?
N006 C010 1.486(3) . ?
F007 C019 1.338(4) . ?
F008 C01K 1.335(4) . ?
N009 C00R 1.361(3) . ?
N009 C013 1.457(4) . ?
N009 C00W 1.465(4) . ?
F00A C019 1.325(4) . ?
O14 C017 1.266(4) . ?
O13 C01G 1.282(5) . ?
O13 H42 0.8400 . ?
O00D C017 1.218(4) . ?
F00E C01K 1.329(5) . ?
F00F C01K 1.306(4) . ?
C00G C00H 1.404(4) . ?
C00G C00X 1.405(4) . ?
C00G C00P 1.505(4) . ?
C00H C00U 1.395(4) . ?
C00I C00K 1.407(4) . ?
C00I C00N 1.435(4) . ?
C00I C00P 1.445(4) . ?
C00J C00S 1.370(4) . ?
C00J C00O 1.438(4) . ?
C00J H1 0.9500 . ?
C00K C00M 1.377(4) . ?
C00K H2 0.9500 . ?
F00L C019 1.309(4) . ?
C00M C00R 1.419(4) . ?
C00M H3 0.9500 . ?
C00N C00Q 1.381(4) . ?
C00P C011 1.373(4) . ?
C00Q C00R 1.424(4) . ?
C00Q H4 0.9500 . ?
C00S C011 1.433(4) . ?
C00T C01D 1.519(4) . ?
C00T H5 0.9900 . ?
C00T H6 0.9900 . ?
C00U C00V 1.387(4) . ?
C00U H7 0.9500 . ?
C00V C00Y 1.377(4) . ?
C00V H8 0.9500 . ?
C00W H9 0.9800 . ?
C00W H10 0.9800 . ?
C00W H11 0.9800 . ?
C00X C00Y 1.385(4) . ?
C00Y H12 0.9500 . ?
C00Z C014 1.400(4) . ?
C00Z C015 1.402(4) . ?
C010 C018 1.521(4) . ?
C010 H13 0.9900 . ?
C010 H14 0.9900 . ?
O012 C01G 1.197(5) . ?
C013 H15 0.9800 . ?
C013 H16 0.9800 . ?
C013 H17 0.9800 . ?
C014 C01E 1.393(4) . ?
C014 H18 0.9500 . ?
C015 C01B 1.388(4) . ?
C015 H19 0.9500 . ?
C016 H20 0.9800 . ?
C016 H21 0.9800 . ?
C016 H22 0.9800 . ?
C017 C019 1.528(5) . ?
C018 H23 0.9800 . ?
C018 H24 0.9800 . ?
C018 H25 0.9800 . ?
C01A H26 0.9800 . ?
C01A H27 0.9800 . ?
C01A H28 0.9800 . ?
C01B C01C 1.388(5) . ?
C01B H29 0.9500 . ?
C01C C01E 1.384(5) . ?
C01C H30 0.9500 . ?
C01D H31 0.9800 . ?
C01D H32 0.9800 . ?
C01D H33 0.9800 . ?
C01E H34 0.9500 . ?
C01F C01M 1.372(5) . ?
C01F C01L 1.380(5) . ?
C01F H35 0.9500 . ?
C01G C01K 1.537(5) . ?
C01H C01J 1.377(5) . ?
C01H C01L 1.399(5) . ?
C01H H36 0.9500 . ?
C01I C01M 1.380(5) . ?
C01I C01J 1.388(5) . ?
C01I H37 0.9500 . ?
C01J H38 0.9500 . ?
C01L H39 0.9500 . ?
C01M H40 0.9500 . ?
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
C016 O004 C00H C00U -6.8(4) . . . . ?
C016 O004 C00H C00G 173.8(3) . . . . ?
C00X C00G C00H O004 177.3(2) . . . . ?
C00P C00G C00H O004 -6.1(4) . . . . ?
C00X C00G C00H C00U -2.1(4) . . . . ?
C00P C00G C00H C00U 174.6(3) . . . . ?
C00N C00I C00K C00M 2.8(4) . . . . ?
C00P C00I C00K C00M -175.0(3) . . . . ?
C00I C00K C00M C00R -0.3(4) . . . . ?
C00K C00I C00N C00Q -3.1(4) . . . . ?
C00P C00I C00N C00Q 174.6(3) . . . . ?
C00K C00I C00N P002 169.8(2) . . . . ?
C00P C00I C00N P002 -12.5(4) . . . . ?
O003 P002 C00N C00Q -35.7(3) . . . . ?
C00Z P002 C00N C00Q 89.7(2) . . . . ?
C00S P002 C00N C00Q -162.9(2) . . . . ?
O003 P002 C00N C00I 151.1(2) . . . . ?
C00Z P002 C00N C00I -83.5(2) . . . . ?
C00S P002 C00N C00I 23.8(3) . . . . ?
C00T N006 C00O C00J -3.0(5) . . . . ?
C010 N006 C00O C00J 174.7(3) . . . . ?
C00T N006 C00O S001 177.2(2) . . . . ?
C010 N006 C00O S001 -5.1(4) . . . . ?
C00S C00J C00O N006 -179.1(3) . . . . ?
C00S C00J C00O S001 0.7(3) . . . . ?
C011 S001 C00O N006 -179.3(2) . . . . ?
C011 S001 C00O C00J 0.8(2) . . . . ?
C00K C00I C00P C011 173.2(3) . . . . ?
C00N C00I C00P C011 -4.4(4) . . . . ?
C00K C00I C00P C00G -5.1(4) . . . . ?
C00N C00I C00P C00G 177.3(3) . . . . ?
C00H C00G C00P C011 -75.0(4) . . . . ?
C00X C00G C00P C011 101.6(3) . . . . ?
C00H C00G C00P C00I 103.4(3) . . . . ?
C00X C00G C00P C00I -80.0(3) . . . . ?
C00I C00N C00Q C00R 1.1(4) . . . . ?
P002 C00N C00Q C00R -172.1(2) . . . . ?
C013 N009 C00R C00M 8.6(4) . . . . ?
C00W N009 C00R C00M 173.9(3) . . . . ?
C013 N009 C00R C00Q -170.8(3) . . . . ?
C00W N009 C00R C00Q -5.5(4) . . . . ?
C00K C00M C00R N009 178.8(3) . . . . ?
C00K C00M C00R C00Q -1.8(4) . . . . ?
C00N C00Q C00R N009 -179.2(3) . . . . ?
C00N C00Q C00R C00M 1.4(4) . . . . ?
C00O C00J C00S C011 -2.4(4) . . . . ?
C00O C00J C00S P002 168.1(2) . . . . ?
O003 P002 C00S C00J 39.8(3) . . . . ?
C00N P002 C00S C00J 166.5(3) . . . . ?
C00Z P002 C00S C00J -85.6(3) . . . . ?
O003 P002 C00S C011 -150.0(2) . . . . ?
C00N P002 C00S C011 -23.3(3) . . . . ?
C00Z P002 C00S C011 84.7(2) . . . . ?
C00O N006 C00T C01D -103.2(3) . . . . ?
C010 N006 C00T C01D 79.0(3) . . . . ?
O004 C00H C00U C00V -178.3(3) . . . . ?
C00G C00H C00U C00V 1.0(4) . . . . ?
C00H C00U C00V C00Y 1.2(4) . . . . ?
C01A O005 C00X C00Y -1.2(4) . . . . ?
C01A O005 C00X C00G 179.4(3) . . . . ?
C00H C00G C00X O005 -179.5(2) . . . . ?
C00P C00G C00X O005 3.8(4) . . . . ?
C00H C00G C00X C00Y 1.1(4) . . . . ?
C00P C00G C00X C00Y -175.7(3) . . . . ?
C00U C00V C00Y C00X -2.2(5) . . . . ?
O005 C00X C00Y C00V -178.3(3) . . . . ?
C00G C00X C00Y C00V 1.1(4) . . . . ?
O003 P002 C00Z C014 9.5(3) . . . . ?
C00N P002 C00Z C014 -117.1(2) . . . . ?
C00S P002 C00Z C014 136.6(2) . . . . ?
O003 P002 C00Z C015 -173.6(2) . . . . ?
C00N P002 C00Z C015 59.8(3) . . . . ?
C00S P002 C00Z C015 -46.4(3) . . . . ?
C00O N006 C010 C018 -81.2(3) . . . . ?
C00T N006 C010 C018 96.6(3) . . . . ?
C00I C00P C011 C00S 4.0(5) . . . . ?
C00G C00P C011 C00S -177.6(3) . . . . ?
C00I C00P C011 S001 -174.5(2) . . . . ?
C00G C00P C011 S001 3.8(4) . . . . ?
C00J C00S C011 C00P -175.8(3) . . . . ?
P002 C00S C011 C00P 12.8(4) . . . . ?
C00J C00S C011 S001 2.9(3) . . . . ?
P002 C00S C011 S001 -168.50(15) . . . . ?
C00O S001 C011 C00P 176.8(2) . . . . ?
C00O S001 C011 C00S -2.0(2) . . . . ?
C015 C00Z C014 C01E 0.2(5) . . . . ?
P002 C00Z C014 C01E 177.2(2) . . . . ?
C014 C00Z C015 C01B -0.5(5) . . . . ?
P002 C00Z C015 C01B -177.4(3) . . . . ?
O00D C017 C019 F00L 120.2(4) . . . . ?
O14 C017 C019 F00L -61.7(4) . . . . ?
O00D C017 C019 F00A -1.8(5) . . . . ?
O14 C017 C019 F00A 176.3(3) . . . . ?
O00D C017 C019 F007 -119.4(4) . . . . ?
O14 C017 C019 F007 58.7(4) . . . . ?
C00Z C015 C01B C01C 0.1(5) . . . . ?
C015 C01B C01C C01E 0.6(5) . . . . ?
C01B C01C C01E C014 -1.0(5) . . . . ?
C00Z C014 C01E C01C 0.5(5) . . . . ?
C01L C01H C01J C01I 0.2(6) . . . . ?
C01M C01I C01J C01H -1.4(6) . . . . ?
O012 C01G C01K F00F -107.7(5) . . . . ?
O13 C01G C01K F00F 73.8(5) . . . . ?
O012 C01G C01K F00E 12.5(5) . . . . ?
O13 C01G C01K F00E -166.0(4) . . . . ?
O012 C01G C01K F008 130.7(4) . . . . ?
O13 C01G C01K F008 -47.8(5) . . . . ?
C01M C01F C01L C01H 0.2(5) . . . . ?
C01J C01H C01L C01F 0.4(5) . . . . ?
C01L C01F C01M C01I -1.4(6) . . . . ?
C01J C01I C01M C01F 2.0(6) . . . . ?
