#------------------------------------------------------------------------------
#$Date: 2021-10-02 02:01:34 +0300 (Sat, 02 Oct 2021) $
#$Revision: 269442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708495.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_7708495
loop_
_publ_author_name
'Jambor, Roman'
'Novák, Miroslav'
'Turek, Jan'
'Milasheuskaya, Yaraslava'
'Ruzickova, Zdenka'
'Podzimek, Stepan'
_publ_section_title
;
 N-donor Stabilized Tin(II) Cations as Efficient ROP Catalysts for
 Synthesis of Linear and Star-Shaped PLAs via Activated Monomer Mechanism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02658E
_journal_year                    2021
_chemical_formula_sum            'C20 H24 F6 N4 O8 S2 Sn'
_chemical_formula_weight         745.24
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-04-17 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.695(2)
_cell_angle_beta                 105.950(2)
_cell_angle_gamma                110.086(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4888(4)
_cell_length_b                   13.3072(6)
_cell_length_c                   13.3311(6)
_cell_measurement_reflns_used    42712
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1414.18(12)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         2.330
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.188
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+1.3664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5623
_reflns_number_total             6535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02658e6.cif
_cod_data_source_block           rj200604Sn0_8
_cod_original_cell_volume        1414.18(11)
_cod_database_code               7708495
_shelx_shelxl_version_number     2017/1
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.775
;
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
Sn1 Sn 0.32409(3) 0.91209(2) 0.83376(2) 0.02281(9) Uani 1 1 d . . . . .
H1W' H 0.236(7) 0.690(5) 0.704(4) 0.048(14) Uiso 1 1 d . . . . .
H1W H 0.339(5) 0.759(4) 0.678(3) 0.024(11) Uiso 1 1 d . . . . .
S1 S 0.48838(11) 0.77097(8) 0.50926(7) 0.02893(19) Uani 1 1 d . . . . .
F1 F 0.6081(5) 0.7368(3) 0.2137(2) 0.0740(10) Uani 1 1 d . . . . .
N1 N 0.0626(3) 0.8913(2) 0.7218(2) 0.0256(6) Uani 1 1 d . . . . .
C1 C 0.0683(4) 0.9661(3) 0.6566(3) 0.0311(8) Uani 1 1 d . . . . .
H1A H 0.106322 1.046368 0.706482 0.037 Uiso 1 1 calc R U . . .
H1B H -0.041671 0.940469 0.599459 0.037 Uiso 1 1 calc R U . . .
S2 S 0.55208(10) 0.77530(8) 0.02800(8) 0.02975(19) Uani 1 1 d . . . . .
F2 F 0.6386(6) 0.6257(3) 0.0856(3) 0.0896(12) Uani 1 1 d . . . . .
O2 O 0.4482(4) 0.8235(3) 0.0578(4) 0.0601(10) Uani 1 1 d . . . . .
N2 N 0.3369(3) 0.9766(2) 0.6839(2) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.1850(4) 0.9592(3) 0.6003(3) 0.0320(8) Uani 1 1 d . . . . .
H2A H 0.136023 0.882953 0.539637 0.038 Uiso 1 1 calc R U . . .
H2B H 0.207159 1.018889 0.566807 0.038 Uiso 1 1 calc R U . . .
O1W O 0.2751(3) 0.7540(2) 0.7033(2) 0.0294(5) Uani 1 1 d . . . . .
F3 F 0.3955(5) 0.6002(3) 0.0719(3) 0.0880(12) Uani 1 1 d . . . . .
O3 O 0.7209(3) 0.8569(3) 0.0770(3) 0.0472(7) Uani 1 1 d . . . . .
N3 N 0.0627(4) 0.7508(3) 0.8398(3) 0.0295(6) Uani 1 1 d . . . . .
C3 C -0.0705(4) 0.8307(3) 0.7248(3) 0.0285(7) Uani 1 1 d . . . . .
H3 H -0.167661 0.833053 0.683599 0.034 Uiso 1 1 calc R U . . .
O5 O 0.4969(4) 0.7493(3) 0.6114(2) 0.0376(6) Uani 1 1 d . . . . .
C5 C 0.0615(5) 0.6871(4) 0.9031(4) 0.0380(9) Uani 1 1 d . . . . .
H5 H 0.159304 0.682230 0.938318 0.046 Uiso 1 1 calc R U . . .
C4 C -0.0778(4) 0.7569(3) 0.7908(3) 0.0269(7) Uani 1 1 d . . . . .
N4 N 0.6142(3) 0.9817(2) 0.8187(2) 0.0231(5) Uani 1 1 d . . . . .
O4 O 0.4911(5) 0.7045(4) -0.0860(3) 0.0636(10) Uani 1 1 d . . . . .
C6 C -0.0772(5) 0.6272(4) 0.9201(4) 0.0412(9) Uani 1 1 d . . . . .
H6 H -0.073641 0.582112 0.965575 0.049 Uiso 1 1 calc R U . . .
O6 O 0.3698(4) 0.8120(3) 0.4709(3) 0.0492(8) Uani 1 1 d . . . . .
C7 C -0.2198(5) 0.6343(3) 0.8699(4) 0.0386(9) Uani 1 1 d . . . . .
H7 H -0.315741 0.594957 0.880609 0.046 Uiso 1 1 calc R U . . .
O7 O 0.6432(4) 0.8303(3) 0.5053(3) 0.0457(7) Uani 1 1 d . . . . .
C8 C -0.2194(5) 0.6997(3) 0.8041(3) 0.0334(8) Uani 1 1 d . . . . .
H8 H -0.315942 0.705656 0.768007 0.040 Uiso 1 1 calc R U . . .
O8 O 0.1514(5) 0.5370(3) 0.6843(3) 0.0550(9) Uani 1 1 d D . . . .
C9 C 0.4698(4) 1.0299(3) 0.6755(3) 0.0262(7) Uani 1 1 d . . . . .
H9 H 0.468880 1.061476 0.618626 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6258(4) 1.0435(3) 0.7526(3) 0.0228(6) Uani 1 1 d . . . . .
C11 C 0.7542(4) 0.9924(3) 0.8899(3) 0.0284(7) Uani 1 1 d . . . . .
H11 H 0.749103 0.949475 0.937550 0.034 Uiso 1 1 calc R U . . .
C12 C 0.9049(4) 1.0628(3) 0.8968(3) 0.0329(8) Uani 1 1 d . . . . .
H12 H 1.001161 1.067983 0.948577 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9151(4) 1.1258(3) 0.8280(3) 0.0329(8) Uani 1 1 d . . . . .
H13 H 1.017870 1.174968 0.831600 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7712(4) 1.1154(3) 0.7534(3) 0.0295(7) Uani 1 1 d . . . . .
H14 H 0.773014 1.156811 0.704331 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4040(7) 0.6277(4) 0.4042(4) 0.0585(12) Uani 1 1 d D U . . .
C15 C 0.5474(7) 0.6787(4) 0.1030(4) 0.0484(11) Uani 1 1 d . . . . .
F4 F 0.2598(9) 0.5574(6) 0.3911(5) 0.0754(11) Uani 0.700(13) 1 d D U P A 1
F5 F 0.3669(10) 0.6363(5) 0.3001(4) 0.0754(11) Uani 0.700(13) 1 d D U P A 1
F6 F 0.4931(14) 0.5743(9) 0.4146(8) 0.096(2) Uani 0.700(13) 1 d D U P A 1
C20 C 0.2567(13) 0.4874(7) 0.6470(8) 0.070(2) Uani 0.676(6) 1 d . . P B 1
H20A H 0.356116 0.506621 0.711563 0.084 Uiso 0.676(6) 1 calc R U P B 1
H20B H 0.289346 0.517130 0.591446 0.084 Uiso 0.676(6) 1 calc R U P B 1
C19 C 0.1515(11) 0.3596(7) 0.5950(9) 0.0606(19) Uani 0.676(6) 1 d . . P B 1
H19A H 0.218135 0.316324 0.597803 0.073 Uiso 0.676(6) 1 calc R U P B 1
H19B H 0.077763 0.336180 0.516251 0.073 Uiso 0.676(6) 1 calc R U P B 1
C18 C 0.0577(11) 0.3424(7) 0.6692(8) 0.0546(18) Uani 0.676(6) 1 d . . P B 1
H18A H 0.089644 0.298386 0.714091 0.065 Uiso 0.676(6) 1 calc R U P B 1
H18B H -0.061123 0.301151 0.624230 0.065 Uiso 0.676(6) 1 calc R U P B 1
C17 C 0.1051(10) 0.4641(6) 0.7443(6) 0.0494(15) Uani 0.676(6) 1 d . . P B 1
H17A H 0.011832 0.468594 0.761468 0.059 Uiso 0.676(6) 1 calc R U P B 1
H17B H 0.197150 0.487823 0.815721 0.059 Uiso 0.676(6) 1 calc R U P B 1
F6A F 0.516(3) 0.592(2) 0.4542(19) 0.096(2) Uani 0.300(13) 1 d D . P A 2
F5A F 0.441(2) 0.6222(12) 0.3186(12) 0.0754(11) Uani 0.300(13) 1 d D . P A 2
F4A F 0.269(2) 0.5664(15) 0.4206(13) 0.0754(11) Uani 0.300(13) 1 d D . P A 2
C17A C 0.193(2) 0.4679(13) 0.7365(13) 0.0494(15) Uani 0.324(6) 1 d D . P B 2
H17C H 0.309(4) 0.490(3) 0.778(5) 0.059 Uiso 0.324(6) 1 d D U P B 2
H17D H 0.156(9) 0.461(4) 0.799(3) 0.059 Uiso 0.324(6) 1 d D U P B 2
C19A C 0.080(2) 0.3691(15) 0.5455(17) 0.0606(19) Uani 0.324(6) 1 d . . P B 2
H19C H 0.158093 0.359621 0.511795 0.073 Uiso 0.324(6) 1 calc R U P B 2
H19D H -0.030754 0.310382 0.493439 0.073 Uiso 0.324(6) 1 calc R U P B 2
C18A C 0.120(2) 0.3544(16) 0.6518(19) 0.0546(18) Uani 0.324(6) 1 d D . P B 2
H18C H 0.197758 0.319606 0.660209 0.065 Uiso 0.324(6) 1 calc R U P B 2
H18D H 0.020831 0.303844 0.657755 0.065 Uiso 0.324(6) 1 calc R U P B 2
C20A C 0.089(3) 0.4774(14) 0.5628(17) 0.070(2) Uani 0.324(6) 1 d . . P B 2
H20C H -0.020578 0.472543 0.526147 0.084 Uiso 0.324(6) 1 calc R U P B 2
H20D H 0.162637 0.519072 0.531280 0.084 Uiso 0.324(6) 1 calc R U P B 2
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'
F F 0.0171 0.0103 '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'
Sn Sn -0.6537 1.4246 '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
O1W Sn1 N2 78.94(10) . . ?
O1W Sn1 N1 87.17(10) . . ?
N2 Sn1 N1 68.90(10) . . ?
O7 S1 O6 115.14(19) . . ?
O7 S1 O5 114.66(18) . . ?
O6 S1 O5 114.18(18) . . ?
O7 S1 C16 104.2(2) . . ?
O6 S1 C16 103.4(2) . . ?
O5 S1 C16 103.2(2) . . ?
C3 N1 C1 120.5(3) . . ?
C3 N1 Sn1 124.5(2) . . ?
C1 N1 Sn1 114.7(2) . . ?
N1 C1 C2 107.7(3) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O4 S2 O3 116.3(2) . . ?
O4 S2 O2 115.0(2) . . ?
O3 S2 O2 113.0(2) . . ?
O4 S2 C15 104.8(2) . . ?
O3 S2 C15 102.9(2) . . ?
O2 S2 C15 102.6(2) . . ?
C9 N2 C2 118.5(3) . . ?
C9 N2 Sn1 123.0(2) . . ?
C2 N2 Sn1 118.4(2) . . ?
N2 C2 C1 109.0(3) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
Sn1 O1W H1W' 125(4) . . ?
Sn1 O1W H1W 116(3) . . ?
H1W' O1W H1W 109(5) . . ?
C5 N3 C4 117.6(3) . . ?
N1 C3 C4 121.2(3) . . ?
N1 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N3 C5 C6 122.9(4) . . ?
N3 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
N3 C4 C8 122.6(3) . . ?
N3 C4 C3 116.0(3) . . ?
C8 C4 C3 121.4(3) . . ?
C10 N4 C11 117.0(3) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 118.3(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C4 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C4 C8 H8 120.2 . . ?
C17A O8 C20A 108.7(10) . . ?
C17 O8 C20 96.3(5) . . ?
N2 C9 C10 121.0(3) . . ?
N2 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
N4 C10 C14 124.1(3) . . ?
N4 C10 C9 115.6(3) . . ?
C14 C10 C9 120.4(3) . . ?
N4 C11 C12 122.9(3) . . ?
N4 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C10 C14 C13 118.2(3) . . ?
C10 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
F6 C16 F4 107.0(8) . . ?
F5A C16 F4A 133.9(11) . . ?
F6 C16 F5 109.6(6) . . ?
F4 C16 F5 99.1(6) . . ?
F5A C16 F6A 93.8(15) . . ?
F4A C16 F6A 102.7(19) . . ?
F5A C16 S1 115.8(7) . . ?
F6 C16 S1 116.2(6) . . ?
F4 C16 S1 115.5(4) . . ?
F4A C16 S1 103.9(8) . . ?
F5 C16 S1 108.1(4) . . ?
F6A C16 S1 98.9(10) . . ?
F2 C15 F3 108.9(4) . . ?
F2 C15 F1 106.5(4) . . ?
F3 C15 F1 108.6(4) . . ?
F2 C15 S2 111.2(3) . . ?
F3 C15 S2 110.8(4) . . ?
F1 C15 S2 110.6(3) . . ?
O8 C20 C19 104.7(7) . . ?
O8 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O8 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C20 C19 C18 101.6(7) . . ?
C20 C19 H19A 111.4 . . ?
C18 C19 H19A 111.4 . . ?
C20 C19 H19B 111.4 . . ?
C18 C19 H19B 111.4 . . ?
H19A C19 H19B 109.3 . . ?
C19 C18 C17 103.8(6) . . ?
C19 C18 H18A 111.0 . . ?
C17 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
O8 C17 C18 106.8(6) . . ?
O8 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O8 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
O8 C17A C18A 106.8(13) . . ?
O8 C17A H17C 119(3) . . ?
C18A C17A H17C 109(3) . . ?
O8 C17A H17D 116(3) . . ?
C18A C17A H17D 108(3) . . ?
H17C C17A H17D 98(7) . . ?
C20A C19A C18A 108.7(16) . . ?
C20A C19A H19C 109.9 . . ?
C18A C19A H19C 109.9 . . ?
C20A C19A H19D 109.9 . . ?
C18A C19A H19D 109.9 . . ?
H19C C19A H19D 108.3 . . ?
C19A C18A C17A 106.1(15) . . ?
C19A C18A H18C 110.5 . . ?
C17A C18A H18C 110.5 . . ?
C19A C18A H18D 110.5 . . ?
C17A C18A H18D 110.5 . . ?
H18C C18A H18D 108.7 . . ?
C19A C20A O8 106.7(16) . . ?
C19A C20A H20C 110.4 . . ?
O8 C20A H20C 110.4 . . ?
C19A C20A H20D 110.4 . . ?
O8 C20A H20D 110.4 . . ?
H20C C20A H20D 108.6 . . ?
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
Sn1 O1W 2.195(3) . ?
Sn1 N2 2.370(3) . ?
Sn1 N1 2.400(3) . ?
S1 O7 1.431(3) . ?
S1 O6 1.436(3) . ?
S1 O5 1.443(3) . ?
S1 C16 1.819(5) . ?
F1 C15 1.340(5) . ?
N1 C3 1.262(5) . ?
N1 C1 1.465(4) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
S2 O4 1.413(3) . ?
S2 O3 1.437(3) . ?
S2 O2 1.439(3) . ?
S2 C15 1.802(4) . ?
F2 C15 1.323(6) . ?
N2 C9 1.268(4) . ?
N2 C2 1.463(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1W H1W' 0.81(6) . ?
O1W H1W 0.76(4) . ?
F3 C15 1.332(6) . ?
N3 C5 1.329(5) . ?
N3 C4 1.353(5) . ?
C3 C4 1.463(5) . ?
C3 H3 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C4 C8 1.381(5) . ?
N4 C10 1.340(4) . ?
N4 C11 1.341(4) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
O8 C17A 1.375(13) . ?
O8 C17 1.429(8) . ?
O8 C20A 1.465(19) . ?
O8 C20 1.501(9) . ?
C9 C10 1.473(5) . ?
C9 H9 0.9500 . ?
C10 C14 1.378(5) . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 F5A 1.276(12) . ?
C16 F6 1.278(9) . ?
C16 F4 1.300(8) . ?
C16 F4A 1.368(14) . ?
C16 F5 1.378(8) . ?
C16 F6A 1.384(13) . ?
C20 C19 1.506(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 C18 1.508(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 C17 1.521(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17A C18A 1.44(3) . ?
C17A H17C 0.98(2) . ?
C17A H17D 1.00(2) . ?
C19A C20A 1.38(2) . ?
C19A C18A 1.44(3) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
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
O1W H1W' O8 0.81(6) 1.84(6) 2.635(4) 171(5) . yes
O1W H1W S1 0.76(4) 2.97(5) 3.698(3) 159(4) . yes
O1W H1W O5 0.76(4) 1.96(5) 2.722(4) 172(4) . yes
