#------------------------------------------------------------------------------
#$Date: 2022-05-12 01:10:57 +0300 (Thu, 12 May 2022) $
#$Revision: 275345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566952.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_1566952
loop_
_publ_author_name
'Li, Xia'
'Xie, Jialin'
'Du, Zhenglin'
'Jiang, Long'
'Li, Guangqin'
'Ling, Sanliang'
'Zhu, Kelong'
_publ_section_title
;
 Docking rings in a solid: reversible assembling of pseudorotaxanes inside
 a zirconium metal--organic framework
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01497A
_journal_year                    2022
_chemical_formula_moiety         '2(C2 H6 O S), C35 H22 N2 O4'
_chemical_formula_sum            'C39 H34 N2 O6 S2'
_chemical_formula_weight         690.80
_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     dual
_audit_creation_date             2022-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-19 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.222(2)
_cell_angle_beta                 99.421(2)
_cell_angle_gamma                100.5780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9015(3)
_cell_length_b                   11.8523(4)
_cell_length_c                   14.5872(4)
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.267
_cell_measurement_theta_min      2.682
_cell_volume                     1653.52(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26660
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.368
_diffrn_reflns_theta_min         2.682
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8817.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0667
_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)+(0.0700P)²+2.1042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5454
_reflns_number_total             7157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01497a2.cif
_cod_data_source_block           b20122905a1526_0m
_cod_database_code               1566952
_shelx_shelxl_version_number     2014/7
_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   0.941
_shelx_estimated_absorpt_t_min   0.930
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O002-H002
 1 with sigma of 0.02
 S1-C3 = S1A-C3A
 1.7 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.04
 O2-C4 \\sim O2A-C4A
 with sigma of 0.04
 S1-C3 \\sim S1A-C3A
 with sigma of 0.02
 S1-C4 \\sim S1A-C4A
 with sigma of 0.02
 S1-O2 \\sim S1A-O2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim S1 \\sim C3 \\sim C4: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
O2A \\sim S1A \\sim C3A \\sim C4A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O2A)=Sof(S1A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
 Sof(S1)=Sof(O2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N006(H006), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00R(H00R), C00T(H00T), C00U(H00U), C00Z(H00Z),
 C010(H010), C012(H012), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01A)
5.b Idealised Me refined as rotating group:
 C019(H01B,H01C,H01D), C01B(H01E,H01F,H01G), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC)
;
_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
S001 S 0.04548(8) 0.41377(6) 0.33748(6) 0.0330(2) Uani 1 1 d . . . . .
O002 O 1.3624(2) 0.1557(2) 0.94296(13) 0.0341(5) Uani 1 1 d D . . . .
O003 O 0.1148(2) 0.36745(19) 0.42255(16) 0.0380(5) Uani 1 1 d . . . . .
O004 O -0.4238(2) 0.1287(2) 0.06499(14) 0.0360(5) Uani 1 1 d . . . . .
O005 O 1.4926(2) 0.1408(2) 0.83277(14) 0.0381(5) Uani 1 1 d . . . . .
N006 N 0.3775(2) 0.30600(18) 0.48863(15) 0.0214(5) Uani 1 1 d . . . . .
H006 H 0.3018 0.3251 0.4582 0.026 Uiso 1 1 calc R . . . .
O007 O -0.2908(2) 0.1210(2) -0.04427(14) 0.0426(6) Uani 1 1 d . . . . .
N008 N 0.5614(2) 0.30852(18) 0.60216(15) 0.0220(5) Uani 1 1 d . . . . .
C009 C 0.5588(3) 0.2244(2) 0.53168(17) 0.0193(5) Uani 1 1 d . . . . .
C00A C 0.4435(3) 0.2210(2) 0.45972(17) 0.0205(5) Uani 1 1 d . . . . .
C00C C 0.7785(3) 0.1562(2) 0.59831(17) 0.0190(5) Uani 1 1 d . . . . .
C00D C 1.0262(3) 0.1549(2) 0.64510(17) 0.0190(5) Uani 1 1 d . . . . .
C00E C 0.4519(3) 0.3551(2) 0.57368(18) 0.0214(5) Uani 1 1 d . . . . .
C00F C -0.0882(3) 0.1284(2) 0.27620(17) 0.0208(5) Uani 1 1 d . . . . .
H00F H -0.0998 0.1301 0.3396 0.025 Uiso 1 1 calc R . . . .
C00G C 1.2733(3) 0.1556(2) 0.69078(18) 0.0228(5) Uani 1 1 d . . . . .
H00G H 1.3623 0.1552 0.6745 0.027 Uiso 1 1 calc R . . . .
C00H C 1.0120(3) 0.1631(2) 0.74082(17) 0.0205(5) Uani 1 1 d . . . . .
C00I C -0.2015(3) 0.1235(2) 0.20780(18) 0.0219(5) Uani 1 1 d . . . . .
H00I H -0.2913 0.1206 0.2238 0.026 Uiso 1 1 calc R . . . .
C00J C 0.9072(3) 0.1506(2) 0.57581(17) 0.0202(5) Uani 1 1 d . . . . .
H00J H 0.9161 0.1437 0.5120 0.024 Uiso 1 1 calc R . . . .
C00K C 1.1305(3) 0.1642(2) 0.81005(18) 0.0223(5) Uani 1 1 d . . . . .
H00K H 1.1222 0.1683 0.8741 0.027 Uiso 1 1 calc R . . . .
C00L C 0.6332(3) 0.0821(2) 0.44168(18) 0.0217(5) Uani 1 1 d . . . . .
H00L H 0.6973 0.0335 0.4333 0.026 Uiso 1 1 calc R . . . .
C00M C 0.5183(3) 0.0795(2) 0.37049(18) 0.0219(5) Uani 1 1 d . . . . .
H00M H 0.5077 0.0293 0.3156 0.026 Uiso 1 1 calc R . . . .
C00N C 0.4146(3) 0.4486(2) 0.62845(19) 0.0241(5) Uani 1 1 d . . . . .
C00O C 1.2579(3) 0.1592(2) 0.78544(18) 0.0213(5) Uani 1 1 d . . . . .
C00Q C 0.6562(3) 0.1532(2) 0.52383(18) 0.0203(5) Uani 1 1 d . . . . .
C00R C 0.8790(3) 0.1690(2) 0.76303(18) 0.0240(5) Uani 1 1 d . . . . .
H00R H 0.8680 0.1744 0.8265 0.029 Uiso 1 1 calc R . . . .
C00S C 0.4193(3) 0.1479(2) 0.37734(17) 0.0205(5) Uani 1 1 d . . . . .
C00T C 0.1656(3) 0.1381(2) 0.32409(17) 0.0208(5) Uani 1 1 d . . . . .
H00T H 0.1551 0.1411 0.3877 0.025 Uiso 1 1 calc R . . . .
C00U C 1.1598(3) 0.1527(2) 0.62255(18) 0.0227(5) Uani 1 1 d . . . . .
H00U H 1.1706 0.1492 0.5590 0.027 Uiso 1 1 calc R . . . .
C00V C 0.2967(3) 0.1410(2) 0.30251(17) 0.0209(5) Uani 1 1 d . . . . .
C00W C 0.0465(3) 0.1310(2) 0.25421(17) 0.0201(5) Uani 1 1 d . . . . .
C00X C 1.3798(3) 0.1521(2) 0.85723(18) 0.0239(5) Uani 1 1 d . . . . .
C00Y C 0.0625(3) 0.1269(2) 0.15885(18) 0.0232(5) Uani 1 1 d . . . . .
C00Z C 0.3108(3) 0.1346(2) 0.20734(19) 0.0266(6) Uani 1 1 d . . . . .
H00Z H 0.4002 0.1353 0.1915 0.032 Uiso 1 1 calc R . . . .
C010 C 0.7666(3) 0.1669(2) 0.69416(18) 0.0230(5) Uani 1 1 d . . . . .
H010 H 0.6790 0.1728 0.7106 0.028 Uiso 1 1 calc R . . . .
C011 C -0.3087(3) 0.1235(2) 0.04092(19) 0.0266(6) Uani 1 1 d . . . . .
C012 C -0.0566(3) 0.1228(2) 0.08913(19) 0.0267(6) Uani 1 1 d . . . . .
H012 H -0.0474 0.1201 0.0253 0.032 Uiso 1 1 calc R . . . .
C013 C -0.1856(3) 0.1227(2) 0.11301(18) 0.0240(5) Uani 1 1 d . . . . .
C014 C 0.3434(3) 0.5287(2) 0.5878(2) 0.0303(6) Uani 1 1 d . . . . .
H014 H 0.3139 0.5224 0.5221 0.036 Uiso 1 1 calc R . . . .
C015 C 0.1976(3) 0.1276(3) 0.13762(19) 0.0285(6) Uani 1 1 d . . . . .
H015 H 0.2097 0.1231 0.0743 0.034 Uiso 1 1 calc R . . . .
C016 C 0.3151(3) 0.6181(2) 0.6425(3) 0.0378(7) Uani 1 1 d . . . . .
H016 H 0.2664 0.6727 0.6141 0.045 Uiso 1 1 calc R . . . .
C017 C 0.4569(3) 0.4585(3) 0.7249(2) 0.0355(7) Uani 1 1 d . . . . .
H017 H 0.5050 0.4037 0.7535 0.043 Uiso 1 1 calc R . . . .
C018 C 0.3577(4) 0.6276(3) 0.7382(3) 0.0441(8) Uani 1 1 d . . . . .
H018 H 0.3379 0.6886 0.7757 0.053 Uiso 1 1 calc R . . . .
C019 C 0.0336(4) 0.5578(3) 0.3738(3) 0.0492(9) Uani 1 1 d . . . . .
H01B H -0.0290 0.5558 0.4194 0.074 Uiso 1 1 calc GR . . . .
H01C H -0.0032 0.5952 0.3196 0.074 Uiso 1 1 calc GR . . . .
H01D H 0.1266 0.6011 0.4023 0.074 Uiso 1 1 calc GR . . . .
C01A C 0.4288(4) 0.5485(3) 0.7792(3) 0.0473(9) Uani 1 1 d . . . . .
H01A H 0.4588 0.5555 0.8449 0.057 Uiso 1 1 calc R . . . .
C01B C 0.1765(4) 0.4491(3) 0.2684(3) 0.0560(10) Uani 1 1 d . . . . .
H01E H 0.2566 0.5028 0.3053 0.084 Uiso 1 1 calc GR . . . .
H01F H 0.1389 0.4851 0.2135 0.084 Uiso 1 1 calc GR . . . .
H01G H 0.2064 0.3787 0.2482 0.084 Uiso 1 1 calc GR . . . .
S1 S 0.7175(4) 0.4581(3) 0.9664(2) 0.0481(12) Uani 0.341(6) 1 d D U P A 1
O2 O 0.7958(6) 0.4263(4) 1.0445(4) 0.0169(12) Uani 0.341(6) 1 d D U P A 1
C3 C 0.5580(10) 0.4303(11) 0.9802(9) 0.0480(16) Uani 0.341(6) 1 d D U P A 1
H3A H 0.5479 0.3765 1.0283 0.072 Uiso 0.341(6) 1 calc GR . P A 1
H3B H 0.4986 0.3957 0.9213 0.072 Uiso 0.341(6) 1 calc GR . P A 1
H3C H 0.5299 0.5019 0.9995 0.072 Uiso 0.341(6) 1 calc GR . P A 1
C4 C 0.7554(13) 0.6080(9) 0.9701(8) 0.0498(16) Uani 0.341(6) 1 d D U P A 1
H4A H 0.7238 0.6410 1.0240 0.075 Uiso 0.341(6) 1 calc GR . P A 1
H4B H 0.7074 0.6327 0.9127 0.075 Uiso 0.341(6) 1 calc GR . P A 1
H4C H 0.8564 0.6346 0.9756 0.075 Uiso 0.341(6) 1 calc GR . P A 1
O2A O 0.9233(12) 0.4270(13) 1.0047(12) 0.268(6) Uani 0.659(6) 1 d D U P A 2
S1A S 0.7971(11) 0.4436(8) 1.0349(8) 0.292(4) Uani 0.659(6) 1 d D U P A 2
C3A C 0.7990(18) 0.5801(11) 1.0562(16) 0.249(8) Uani 0.659(6) 1 d D U P A 2
H3AA H 0.8093 0.5987 1.1237 0.374 Uiso 0.659(6) 1 calc GR . P A 2
H3AB H 0.7113 0.5983 1.0248 0.374 Uiso 0.659(6) 1 calc GR . P A 2
H3AC H 0.8775 0.6256 1.0331 0.374 Uiso 0.659(6) 1 calc GR . P A 2
C4A C 0.6321(17) 0.4170(15) 0.9600(13) 0.228(8) Uani 0.659(6) 1 d D U P A 2
H4AA H 0.6455 0.4130 0.8949 0.343 Uiso 0.659(6) 1 calc GR . P A 2
H4AB H 0.5828 0.4795 0.9715 0.343 Uiso 0.659(6) 1 calc GR . P A 2
H4AC H 0.5769 0.3437 0.9723 0.343 Uiso 0.659(6) 1 calc GR . P A 2
H007 H -0.374(6) 0.127(5) -0.077(4) 0.099(18) Uiso 1 1 d . . . . .
H002 H 1.447(4) 0.143(5) 0.987(3) 0.12(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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
O003 S001 C019 105.69(16) . . ?
O003 S001 C01B 105.76(17) . . ?
C01B S001 C019 97.56(18) . . ?
C00X O002 H002 113(3) . . ?
C00A N006 H006 126.4 . . ?
C00E N006 H006 126.4 . . ?
C00E N006 C00A 107.2(2) . . ?
C011 O007 H007 105(3) . . ?
C00E N008 C009 104.7(2) . . ?
N008 C009 C00A 110.4(2) . . ?
N008 C009 C00Q 128.5(2) . . ?
C00Q C009 C00A 121.0(2) . . ?
N006 C00A C009 104.7(2) . . ?
N006 C00A C00S 132.5(2) . . ?
C00S C00A C009 122.6(2) . . ?
C00J C00C C00Q 120.4(2) . . ?
C00J C00C C010 118.6(2) . . ?
C010 C00C C00Q 121.0(2) . . ?
C00J C00D C00H 118.9(2) . . ?
C00J C00D C00U 122.1(2) . . ?
C00U C00D C00H 119.0(2) . . ?
N006 C00E C00N 124.1(2) . . ?
N008 C00E N006 112.9(2) . . ?
N008 C00E C00N 123.0(2) . . ?
C00I C00F H00F 119.5 . . ?
C00I C00F C00W 121.1(2) . . ?
C00W C00F H00F 119.5 . . ?
C00O C00G H00G 120.1 . . ?
C00U C00G H00G 120.1 . . ?
C00U C00G C00O 119.9(2) . . ?
C00K C00H C00D 118.8(2) . . ?
C00K C00H C00R 122.5(2) . . ?
C00R C00H C00D 118.7(2) . . ?
C00F C00I H00I 119.9 . . ?
C00F C00I C013 120.2(2) . . ?
C013 C00I H00I 119.9 . . ?
C00C C00J C00D 121.8(2) . . ?
C00C C00J H00J 119.1 . . ?
C00D C00J H00J 119.1 . . ?
C00H C00K H00K 119.7 . . ?
C00O C00K C00H 120.6(2) . . ?
C00O C00K H00K 119.7 . . ?
C00M C00L H00L 118.9 . . ?
C00Q C00L H00L 118.9 . . ?
C00Q C00L C00M 122.3(2) . . ?
C00L C00M H00M 118.8 . . ?
C00S C00M C00L 122.4(2) . . ?
C00S C00M H00M 118.8 . . ?
C014 C00N C00E 122.7(3) . . ?
C014 C00N C017 119.3(3) . . ?
C017 C00N C00E 118.0(2) . . ?
C00G C00O C00X 118.7(2) . . ?
C00K C00O C00G 120.6(2) . . ?
C00K C00O C00X 120.7(2) . . ?
C009 C00Q C00C 121.8(2) . . ?
C00L C00Q C009 116.3(2) . . ?
C00L C00Q C00C 121.9(2) . . ?
C00H C00R H00R 119.6 . . ?
C010 C00R C00H 120.8(2) . . ?
C010 C00R H00R 119.6 . . ?
C00A C00S C00V 123.2(2) . . ?
C00M C00S C00A 115.4(2) . . ?
C00M C00S C00V 121.4(2) . . ?
C00V C00T H00T 119.1 . . ?
C00V C00T C00W 121.9(2) . . ?
C00W C00T H00T 119.1 . . ?
C00D C00U H00U 119.5 . . ?
C00G C00U C00D 121.1(2) . . ?
C00G C00U H00U 119.5 . . ?
C00T C00V C00S 120.6(2) . . ?
C00T C00V C00Z 118.6(2) . . ?
C00Z C00V C00S 120.9(2) . . ?
C00F C00W C00Y 119.1(2) . . ?
C00T C00W C00F 122.0(2) . . ?
C00T C00W C00Y 119.0(2) . . ?
O002 C00X C00O 117.2(2) . . ?
O005 C00X O002 123.2(2) . . ?
O005 C00X C00O 119.6(2) . . ?
C012 C00Y C00W 118.8(2) . . ?
C012 C00Y C015 122.7(2) . . ?
C015 C00Y C00W 118.5(2) . . ?
C00V C00Z H00Z 119.4 . . ?
C015 C00Z C00V 121.2(2) . . ?
C015 C00Z H00Z 119.4 . . ?
C00C C010 H010 119.4 . . ?
C00R C010 C00C 121.1(2) . . ?
C00R C010 H010 119.4 . . ?
O004 C011 O007 123.3(2) . . ?
O004 C011 C013 119.5(2) . . ?
O007 C011 C013 117.2(2) . . ?
C00Y C012 H012 119.7 . . ?
C013 C012 C00Y 120.7(2) . . ?
C013 C012 H012 119.7 . . ?
C00I C013 C011 119.0(2) . . ?
C012 C013 C00I 120.2(2) . . ?
C012 C013 C011 120.8(2) . . ?
C00N C014 H014 119.8 . . ?
C00N C014 C016 120.4(3) . . ?
C016 C014 H014 119.8 . . ?
C00Y C015 H015 119.6 . . ?
C00Z C015 C00Y 120.8(2) . . ?
C00Z C015 H015 119.6 . . ?
C014 C016 H016 120.0 . . ?
C018 C016 C014 120.0(3) . . ?
C018 C016 H016 120.0 . . ?
C00N C017 H017 120.0 . . ?
C01A C017 C00N 120.0(3) . . ?
C01A C017 H017 120.0 . . ?
C016 C018 H018 120.0 . . ?
C01A C018 C016 119.9(3) . . ?
C01A C018 H018 120.0 . . ?
S001 C019 H01B 109.5 . . ?
S001 C019 H01C 109.5 . . ?
S001 C019 H01D 109.5 . . ?
H01B C019 H01C 109.5 . . ?
H01B C019 H01D 109.5 . . ?
H01C C019 H01D 109.5 . . ?
C017 C01A H01A 119.8 . . ?
C018 C01A C017 120.3(3) . . ?
C018 C01A H01A 119.8 . . ?
S001 C01B H01E 109.5 . . ?
S001 C01B H01F 109.5 . . ?
S001 C01B H01G 109.5 . . ?
H01E C01B H01F 109.5 . . ?
H01E C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
O2 S1 C3 106.8(5) . . ?
O2 S1 C4 107.8(5) . . ?
C3 S1 C4 103.4(6) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2A S1A C3A 110.6(10) . . ?
O2A S1A C4A 123.3(13) . . ?
C3A S1A C4A 94.0(10) . . ?
S1A C3A H3AA 109.5 . . ?
S1A C3A H3AB 109.5 . . ?
S1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
S1A C4A H4AA 109.5 . . ?
S1A C4A H4AB 109.5 . . ?
S1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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
S001 O003 1.499(2) . ?
S001 C019 1.789(3) . ?
S001 C01B 1.775(4) . ?
O002 C00X 1.289(3) . ?
O002 H002 1.01(2) . ?
O004 C011 1.257(3) . ?
O005 C00X 1.254(3) . ?
N006 H006 0.8800 . ?
N006 C00A 1.380(3) . ?
N006 C00E 1.372(3) . ?
O007 C011 1.283(3) . ?
O007 H007 0.90(5) . ?
N008 C009 1.385(3) . ?
N008 C00E 1.323(3) . ?
C009 C00A 1.412(3) . ?
C009 C00Q 1.408(3) . ?
C00A C00S 1.402(4) . ?
C00C C00J 1.378(3) . ?
C00C C00Q 1.483(3) . ?
C00C C010 1.423(4) . ?
C00D C00H 1.426(3) . ?
C00D C00J 1.413(3) . ?
C00D C00U 1.418(3) . ?
C00E C00N 1.466(4) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.364(3) . ?
C00F C00W 1.417(3) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.413(4) . ?
C00G C00U 1.368(3) . ?
C00H C00K 1.415(3) . ?
C00H C00R 1.419(3) . ?
C00I H00I 0.9500 . ?
C00I C013 1.417(4) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00O 1.377(4) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.403(3) . ?
C00L C00Q 1.387(4) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.394(4) . ?
C00N C014 1.386(4) . ?
C00N C017 1.392(4) . ?
C00O C00X 1.481(3) . ?
C00R H00R 0.9500 . ?
C00R C010 1.368(4) . ?
C00S C00V 1.481(3) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.380(3) . ?
C00T C00W 1.413(3) . ?
C00U H00U 0.9500 . ?
C00V C00Z 1.417(4) . ?
C00W C00Y 1.425(4) . ?
C00Y C012 1.417(3) . ?
C00Y C015 1.420(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.371(4) . ?
C010 H010 0.9500 . ?
C011 C013 1.475(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.378(4) . ?
C014 H014 0.9500 . ?
C014 C016 1.387(4) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C018 1.384(5) . ?
C017 H017 0.9500 . ?
C017 C01A 1.389(4) . ?
C018 H018 0.9500 . ?
C018 C01A 1.379(5) . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C019 H01D 0.9800 . ?
C01A H01A 0.9500 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
S1 O2 1.381(7) . ?
S1 C3 1.601(9) . ?
S1 C4 1.743(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O2A S1A 1.434(10) . ?
S1A C3A 1.626(11) . ?
S1A C4A 1.775(14) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
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
O004 C011 C013 C00I 2.3(4) . . . . ?
O004 C011 C013 C012 -176.7(3) . . . . ?
N006 C00A C00S C00M 174.1(3) . . . . ?
N006 C00A C00S C00V -6.8(4) . . . . ?
N006 C00E C00N C014 -28.7(4) . . . . ?
N006 C00E C00N C017 153.5(3) . . . . ?
O007 C011 C013 C00I -179.0(3) . . . . ?
O007 C011 C013 C012 1.9(4) . . . . ?
N008 C009 C00A N006 0.4(3) . . . . ?
N008 C009 C00A C00S 176.6(2) . . . . ?
N008 C009 C00Q C00C 3.4(4) . . . . ?
N008 C009 C00Q C00L -175.1(2) . . . . ?
N008 C00E C00N C014 151.9(3) . . . . ?
N008 C00E C00N C017 -25.9(4) . . . . ?
C009 N008 C00E N006 0.2(3) . . . . ?
C009 N008 C00E C00N 179.6(2) . . . . ?
C009 C00A C00S C00M -0.9(4) . . . . ?
C009 C00A C00S C00V 178.2(2) . . . . ?
C00A N006 C00E N008 0.1(3) . . . . ?
C00A N006 C00E C00N -179.4(2) . . . . ?
C00A C009 C00Q C00C 179.5(2) . . . . ?
C00A C009 C00Q C00L 1.0(4) . . . . ?
C00A C00S C00V C00T -43.3(4) . . . . ?
C00A C00S C00V C00Z 138.1(3) . . . . ?
C00D C00H C00K C00O 1.0(4) . . . . ?
C00D C00H C00R C010 0.0(4) . . . . ?
C00E N006 C00A C009 -0.3(3) . . . . ?
C00E N006 C00A C00S -176.0(3) . . . . ?
C00E N008 C009 C00A -0.4(3) . . . . ?
C00E N008 C009 C00Q 176.1(3) . . . . ?
C00E C00N C014 C016 -177.6(3) . . . . ?
C00E C00N C017 C01A 177.4(3) . . . . ?
C00F C00I C013 C011 -176.8(2) . . . . ?
C00F C00I C013 C012 2.3(4) . . . . ?
C00F C00W C00Y C012 1.3(4) . . . . ?
C00F C00W C00Y C015 -178.9(2) . . . . ?
C00G C00O C00X O002 179.9(2) . . . . ?
C00G C00O C00X O005 -1.4(4) . . . . ?
C00H C00D C00J C00C 1.1(4) . . . . ?
C00H C00D C00U C00G 1.6(4) . . . . ?
C00H C00K C00O C00G 1.5(4) . . . . ?
C00H C00K C00O C00X -175.7(2) . . . . ?
C00H C00R C010 C00C 1.5(4) . . . . ?
C00I C00F C00W C00T 178.9(2) . . . . ?
C00I C00F C00W C00Y -0.8(4) . . . . ?
C00J C00C C00Q C009 -139.0(3) . . . . ?
C00J C00C C00Q C00L 39.4(4) . . . . ?
C00J C00C C010 C00R -1.6(4) . . . . ?
C00J C00D C00H C00K 178.3(2) . . . . ?
C00J C00D C00H C00R -1.2(4) . . . . ?
C00J C00D C00U C00G -179.2(2) . . . . ?
C00K C00H C00R C010 -179.5(2) . . . . ?
C00K C00O C00X O002 -2.8(4) . . . . ?
C00K C00O C00X O005 175.8(3) . . . . ?
C00L C00M C00S C00A 1.0(4) . . . . ?
C00L C00M C00S C00V -178.1(2) . . . . ?
C00M C00L C00Q C009 -0.9(4) . . . . ?
C00M C00L C00Q C00C -179.4(2) . . . . ?
C00M C00S C00V C00T 135.7(3) . . . . ?
C00M C00S C00V C00Z -42.9(4) . . . . ?
C00N C014 C016 C018 -0.1(5) . . . . ?
C00N C017 C01A C018 0.7(5) . . . . ?
C00O C00G C00U C00D 0.9(4) . . . . ?
C00Q C009 C00A N006 -176.3(2) . . . . ?
C00Q C009 C00A C00S -0.1(4) . . . . ?
C00Q C00C C00J C00D 179.1(2) . . . . ?
C00Q C00C C010 C00R 179.6(2) . . . . ?
C00Q C00L C00M C00S -0.1(4) . . . . ?
C00R C00H C00K C00O -179.5(2) . . . . ?
C00S C00V C00Z C015 179.7(3) . . . . ?
C00T C00V C00Z C015 1.0(4) . . . . ?
C00T C00W C00Y C012 -178.4(2) . . . . ?
C00T C00W C00Y C015 1.4(4) . . . . ?
C00U C00D C00H C00K -2.5(4) . . . . ?
C00U C00D C00H C00R 178.0(2) . . . . ?
C00U C00D C00J C00C -178.1(2) . . . . ?
C00U C00G C00O C00K -2.5(4) . . . . ?
C00U C00G C00O C00X 174.8(2) . . . . ?
C00V C00T C00W C00F -179.8(2) . . . . ?
C00V C00T C00W C00Y -0.2(4) . . . . ?
C00V C00Z C015 C00Y 0.3(4) . . . . ?
C00W C00F C00I C013 -1.0(4) . . . . ?
C00W C00T C00V C00S -179.7(2) . . . . ?
C00W C00T C00V C00Z -1.0(4) . . . . ?
C00W C00Y C012 C013 0.0(4) . . . . ?
C00W C00Y C015 C00Z -1.5(4) . . . . ?
C00Y C012 C013 C00I -1.7(4) . . . . ?
C00Y C012 C013 C011 177.3(3) . . . . ?
C010 C00C C00J C00D 0.2(4) . . . . ?
C010 C00C C00Q C009 39.8(3) . . . . ?
C010 C00C C00Q C00L -141.7(3) . . . . ?
C012 C00Y C015 C00Z 178.3(3) . . . . ?
C014 C00N C017 C01A -0.5(5) . . . . ?
C014 C016 C018 C01A 0.3(5) . . . . ?
C015 C00Y C012 C013 -179.8(3) . . . . ?
C016 C018 C01A C017 -0.6(6) . . . . ?
C017 C00N C014 C016 0.2(4) . . . . ?
