####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_A4-water
_database_code_depnum_ccdc_archive 'CCDC 1554744'
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Dyn[4]arene
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H9 O16 S8, 13.5(H2 O), H2 O0.5'
_chemical_formula_sum            'C32 H38 O30 S8'
_chemical_formula_weight         1159.10
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2482(3)
_cell_length_b                   23.7215(5)
_cell_length_c                   11.0876(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.082(3)
_cell_angle_gamma                90
_cell_volume                     2441.25(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.37
_cell_measurement_theta_min      4.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17097
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.705
_diffrn_reflns_theta_min         3.727
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku PILATUS 200K'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rigaku FRX'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.848
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                8635
_reflns_number_total             8784
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 3653 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1035P)²+4.0402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O014-H01M = O014-H01N
 0.96 with sigma of 0.02
 O01M-H01A
 0.96 with sigma of 0.02
 O01M-H01B
 0.96 with sigma of 0.02
 O1W-H1WB
 0.96 with sigma of 0.02
 O1W-H1WA
 0.96 with sigma of 0.02
 O2W-H1WB
 0.96 with sigma of 0.02
 O00N-H00D
 0.96 with sigma of 0.02
 O00N-H00C
 0.96 with sigma of 0.02
 O00P-H00F
 0.96 with sigma of 0.02
 O00P-H00E
 0.96 with sigma of 0.02
 O6B-C3B
 1.25 with sigma of 0.02
 O16B-C8B
 1.35 with sigma of 0.02
3. Rigid bond restraints
 O3B, O4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4B \\sim O3B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(O01J) \\sim Ueq, Uanis(O1AA) \\sim Ueq, Uanis(O01Y) \\sim Ueq,
Uanis(O01V) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: O0AA(0.5) H0AA(0.5) H0AB(0.5) O1W(0.5) O2(0.5) H2A(0.5) H2B(0.5)
 O2W(0.5) H2WA(0.5) H2WB(0.5) O3AA(0.5) H3AA(0.5) H3AB(0.5) O01Y(0.5) H01C(0.5)
 H01D(0.5) O01S(0.5) H01I(0.5) H01J(0.5) O1(0.5) H1B(0.5) H1C(0.5) O1AA(0.5)
 H1AA(0.5) H1AB(0.5) O2AA(0.5) H2AA(0.5) H2AB(0.5)
6.a Free rotating group:
 O0AA(H0AA,H0AB), O2(H2A,H2B), O2W(H2WA,H2WB), O00I(H00A,H00B), O3AA(H3AA,
 H3AB), O01Y(H01C,H01D), O01J(H01E,H01F), O01P(H01G,H01H), O01S(H01I,H01J),
 O1U(H1UA,H1UB), O01V(H01K,H01L), O1(H1B,H1C), O1AA(H1AA,H1AB), O2AA(H2AA,H2AB)
6.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C1A(H1A), C7A(H7A), C10A(H10A), C13A(H13A), C16A(H16A), C19A(H19A),
 C22A(H22A)
6.c Fitted hexagon refined as free rotating group:
 C4A(C3A,C2A,C1A,C6A,C5A), C12A(C7A,C8A,C9A,C10A,C11A), C13A(C18A,C17A,C16A,
 C15A,C14A), C23A(C24A,C19A,C20A,C21A,C22A)
6.d Idealised tetrahedral OH refined as rotating group:
 O16B(H16B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S1C S 0.11022(18) 0.67645(7) 0.44571(17) 0.0290(4) Uani 1 1 d . . . . .
S2C S 0.0325(2) 0.61000(7) 0.31439(17) 0.0312(4) Uani 1 1 d . . . . .
S3C S 0.13390(16) 0.38769(7) 0.67191(15) 0.0248(3) Uani 1 1 d . . . . .
S4C S 0.12366(16) 0.32377(7) 0.54295(15) 0.0236(3) Uani 1 1 d . . . . .
S5C S 0.77581(15) 0.33655(7) 0.61561(15) 0.0223(3) Uani 1 1 d . . . . .
S6C S 0.75166(16) 0.38137(7) 0.44935(15) 0.0223(3) Uani 1 1 d . . . . .
S7C S 0.84632(18) 0.63903(7) 0.63727(17) 0.0283(4) Uani 1 1 d . . . . .
S8C S 0.74264(18) 0.68486(7) 0.46626(18) 0.0291(4) Uani 1 1 d . . . . .
O1B O 0.3673(7) 0.6483(3) 0.1155(6) 0.0437(14) Uani 1 1 d . . . . .
O01M O 0.4045(10) 0.2751(5) 0.9916(8) 0.072(2) Uani 1 1 d D . . . .
H01A H 0.300(3) 0.276(5) 0.945(10) 0.05(3) Uiso 1 1 d D . . . .
O2B O 0.5564(7) 0.7054(3) 0.1977(6) 0.0407(13) Uani 1 1 d . . . . .
O3B O 0.2798(6) 0.7352(2) 0.6867(6) 0.0364(12) Uani 1 1 d . . . . .
O4B O 0.4947(9) 0.6985(6) 0.8031(6) 0.094(4) Uani 1 1 d . U . . .
O5B O -0.0327(7) 0.4347(2) 0.1641(5) 0.0375(12) Uani 1 1 d . . . . .
O6B O -0.0394(8) 0.5269(2) 0.1331(5) 0.0452(15) Uani 1 1 d D . . . .
O7B O 0.1780(7) 0.4708(3) 0.8484(5) 0.0428(14) Uani 1 1 d . . . . .
O8B O 0.2609(8) 0.5556(3) 0.8319(6) 0.0486(16) Uani 1 1 d . . . . .
O9B O 0.2516(6) 0.3509(3) 0.2158(5) 0.0396(14) Uani 1 1 d . . . . .
O10B O 0.1111(5) 0.2984(2) 0.2798(5) 0.0313(11) Uani 1 1 d . . . . .
O11B O 0.7968(5) 0.3054(2) 0.8603(5) 0.0317(11) Uani 1 1 d . . . . .
O12B O 0.6402(6) 0.3364(3) 0.9373(5) 0.0417(14) Uani 1 1 d . . . . .
O13B O 0.6216(12) 0.5239(3) 0.1796(6) 0.081(3) Uani 1 1 d . . . . .
O14B O 0.6843(6) 0.4353(2) 0.2249(5) 0.0370(12) Uani 1 1 d . . . . .
O15B O 0.9622(7) 0.5790(2) 0.8683(5) 0.0372(13) Uani 1 1 d . . . . .
O16B O 0.8639(8) 0.4982(3) 0.8943(5) 0.0432(15) Uani 1 1 d D . . . .
H16B H 0.896581 0.508990 0.971782 0.065 Uiso 1 1 calc R U . . .
C1B C 0.4580(9) 0.6781(3) 0.2084(7) 0.0334(16) Uani 1 1 d . . . . .
C2B C 0.3925(9) 0.7112(4) 0.6949(8) 0.0402(18) Uani 1 1 d . . . . .
C3B C -0.0131(8) 0.4831(3) 0.2092(7) 0.0268(14) Uani 1 1 d D . . . .
C4A C 0.5439(4) 0.6962(2) 0.5744(3) 0.0278(14) Uani 1 1 d G . . . .
H4A H 0.623504 0.702302 0.654799 0.033 Uiso 1 1 calc R U . . .
C3A C 0.5623(4) 0.6886(2) 0.4583(4) 0.0287(14) Uani 1 1 d G . . . .
C2A C 0.4433(5) 0.6795(2) 0.3380(3) 0.0272(14) Uani 1 1 d G . . . .
C1A C 0.3059(4) 0.6780(2) 0.3339(3) 0.0288(14) Uani 1 1 d G . . . .
H1A H 0.226296 0.671930 0.253520 0.035 Uiso 1 1 calc R U . . .
C6A C 0.2875(3) 0.6857(2) 0.4501(4) 0.0250(13) Uani 1 1 d G . . . .
C5A C 0.4065(4) 0.6948(2) 0.5703(3) 0.0273(14) Uani 1 1 d G . . . .
C4B C 0.1958(9) 0.5102(4) 0.7806(7) 0.0359(17) Uani 1 1 d . . . . .
C5B C 0.2225(7) 0.3268(3) 0.3035(7) 0.0272(14) Uani 1 1 d . . . . .
C6B C 0.6749(7) 0.3229(3) 0.8438(6) 0.0243(13) Uani 1 1 d . . . . .
C7B C 0.6768(9) 0.4850(3) 0.2599(7) 0.0310(16) Uani 1 1 d . . . . .
C8B C 0.8897(8) 0.5362(3) 0.8212(7) 0.0304(14) Uani 1 1 d D . . . .
C12A C 0.1137(5) 0.45039(14) 0.5716(4) 0.0247(13) Uani 1 1 d G . . . .
C7A C 0.0643(5) 0.44576(14) 0.4343(4) 0.0250(13) Uani 1 1 d G . . . .
H7A H 0.045490 0.410415 0.394214 0.030 Uiso 1 1 calc R U . . .
C8A C 0.0431(5) 0.49395(17) 0.3569(3) 0.0230(13) Uani 1 1 d G . . . .
C9A C 0.0712(5) 0.54677(14) 0.4168(4) 0.0252(14) Uani 1 1 d G . . . .
C10A C 0.1206(5) 0.55140(14) 0.5541(4) 0.0283(15) Uani 1 1 d G . . . .
H10A H 0.139416 0.586745 0.594202 0.034 Uiso 1 1 calc R U . . .
C11A C 0.1418(5) 0.50321(18) 0.6315(3) 0.0258(14) Uani 1 1 d G . . . .
C13A C 0.4799(4) 0.33285(19) 0.4645(3) 0.0210(12) Uani 1 1 d G . . . .
H13A H 0.501162 0.335164 0.391039 0.025 Uiso 1 1 calc R U . . .
C18A C 0.5907(3) 0.33220(18) 0.5923(4) 0.0213(12) Uani 1 1 d G . . . .
C17A C 0.5589(3) 0.3287(2) 0.7021(3) 0.0226(12) Uani 1 1 d G . . . .
C16A C 0.4164(4) 0.3259(2) 0.6842(3) 0.0234(13) Uani 1 1 d G . . . .
H16A H 0.395123 0.323619 0.757707 0.028 Uiso 1 1 calc R U . . .
C15A C 0.3056(3) 0.32659(19) 0.5565(4) 0.0215(12) Uani 1 1 d G . . . .
C14A C 0.3374(3) 0.33005(19) 0.4466(3) 0.0229(12) Uani 1 1 d G . . . .
C23A C 0.8316(5) 0.52350(17) 0.6759(3) 0.0236(13) Uani 1 1 d G . . . .
C24A C 0.8027(5) 0.56622(13) 0.5823(4) 0.0225(13) Uani 1 1 d G . . . .
C19A C 0.7524(5) 0.55296(15) 0.4479(3) 0.0259(14) Uani 1 1 d G . . . .
H19A H 0.733093 0.581549 0.385296 0.031 Uiso 1 1 calc R U . . .
C20A C 0.7308(5) 0.49697(17) 0.4072(3) 0.0220(13) Uani 1 1 d G . . . .
C21A C 0.7597(5) 0.45424(13) 0.5008(4) 0.0209(12) Uani 1 1 d G . . . .
C22A C 0.8100(5) 0.46751(15) 0.6352(3) 0.0257(13) Uani 1 1 d G . . . .
H22A H 0.829312 0.438918 0.697811 0.031 Uiso 1 1 calc R U . . .
O0AA O 0.628(2) 0.4605(10) 0.9402(18) 0.078(5) Uani 0.5 1 d G . P A -1
H0AA H 0.691058 0.434666 0.963316 0.117 Uiso 0.5 1 d G U P A -1
H0AB H 0.591543 0.460414 0.855598 0.117 Uiso 0.5 1 d G U P A -1
O1W O 0.4356(11) 0.3745(5) 1.1063(11) 0.033(2) Uani 0.5 1 d D . P B 1
O2 O 0.5189(15) 0.4481(6) 0.9332(13) 0.047(3) Uani 0.5 1 d G . P A 1
H2A H 0.427301 0.447948 0.897072 0.071 Uiso 0.5 1 d G U P A 1
H2B H 0.542176 0.415173 0.918995 0.071 Uiso 0.5 1 d G U P A 1
O2W O 0.4076(19) 0.4039(8) 1.009(2) 0.073(5) Uani 0.5 1 d G . P B -1
H2WA H 0.465157 0.402866 0.972347 0.110 Uiso 0.5 1 d G U P B -1
H2WB H 0.336902 0.423528 0.956953 0.110 Uiso 0.5 1 d G U P B -1
O00I O -0.0211(6) 0.2390(3) 0.0557(6) 0.0426(14) Uani 1 1 d G . . . .
H00A H 0.018655 0.259806 0.124024 0.064 Uiso 1 1 d G U . . .
H00B H 0.037803 0.213588 0.056427 0.064 Uiso 1 1 d G U . . .
O3AA O 0.112(2) 0.2450(17) 0.858(2) 0.082(8) Uani 0.5 1 d G . P C -1
H3AA H 0.177403 0.251312 0.935632 0.123 Uiso 0.5 1 d G U P C -1
H3AB H 0.035635 0.257956 0.859761 0.123 Uiso 0.5 1 d G U P C -1
O01Y O 0.458(2) 0.4804(9) 0.574(3) 0.087(7) Uani 0.5 1 d G U P D -1
H01C H 0.538233 0.464639 0.588943 0.131 Uiso 0.5 1 d G U P D -1
H01D H 0.481237 0.508179 0.627786 0.131 Uiso 0.5 1 d G U P D -1
O01J O 0.3598(11) 0.4626(4) 0.2925(12) 0.104(5) Uani 1 1 d G U . . .
H01E H 0.398425 0.485861 0.356148 0.156 Uiso 1 1 d G U . . .
H01F H 0.286093 0.479728 0.236768 0.156 Uiso 1 1 d G U . . .
O01P O 0.2479(11) 0.5436(4) 0.0985(8) 0.071(2) Uani 1 1 d G . . . .
H01G H 0.293985 0.574426 0.123885 0.106 Uiso 1 1 d G U . . .
H01H H 0.227677 0.538205 0.016759 0.106 Uiso 1 1 d G U . . .
O01S O 0.105(3) 0.2680(10) 0.829(3) 0.074(10) Uani 0.5 1 d G . P C 1
H01I H 0.157502 0.240345 0.828366 0.112 Uiso 0.5 1 d G U P C 1
H01J H 0.114215 0.291794 0.775843 0.112 Uiso 0.5 1 d G U P C 1
O1U O 0.6706(13) 0.6255(4) 0.0852(17) 0.100(4) Uani 1 1 d G . . E -1
H1UA H 0.755571 0.618478 0.094195 0.150 Uiso 1 1 d G U . E -1
H1UB H 0.638891 0.593858 0.097315 0.150 Uiso 1 1 d G U . E -1
O01V O 0.4990(13) 0.5546(7) 0.7773(13) 0.122(5) Uani 1 1 d G U . . .
H01K H 0.447828 0.573758 0.805759 0.183 Uiso 1 1 d G U . . .
H01L H 0.556385 0.576362 0.762344 0.183 Uiso 1 1 d G U . . .
O014 O 1.0437(7) 0.3863(3) 0.9670(6) 0.0493(15) Uani 1 1 d D . . . .
H01M H 1.115(10) 0.374(5) 1.053(6) 0.06(3) Uiso 1 1 d D . . . .
H01N H 0.979(7) 0.356(3) 0.922(8) 0.03(2) Uiso 1 1 d D . . . .
O00N O -0.1817(6) 0.3303(3) 0.2056(5) 0.0366(12) Uani 1 1 d D . . . .
H00C H -0.081(3) 0.323(3) 0.229(6) 0.009(15) Uiso 1 1 d D . . . .
H00D H -0.217(8) 0.301(2) 0.246(7) 0.016(17) Uiso 1 1 d D . . . .
O00P O 0.1913(8) 0.6692(3) 0.8575(7) 0.0502(16) Uani 1 1 d D . . . .
H00E H 0.215(13) 0.696(4) 0.802(10) 0.06(3) Uiso 1 1 d D . . . .
H00F H 0.267(7) 0.664(3) 0.946(4) 0.023(19) Uiso 1 1 d D . . . .
O1 O 0.1032(18) 0.1609(5) 0.9830(15) 0.054(4) Uani 0.5 1 d G . P F -1
H1B H 0.112790 0.127155 1.011545 0.081 Uiso 0.5 1 d G U P F -1
H1C H 0.176743 0.177998 1.039180 0.081 Uiso 0.5 1 d G U P F -1
H01B H 0.406(12) 0.311(2) 1.035(10) 0.05(3) Uiso 1 1 d D . . . .
H1WA H 0.387(13) 0.380(7) 1.162(11) 0.09(4) Uiso 1 1 d D . . G 1
H1WB H 0.504(14) 0.404(5) 1.144(15) 0.11(6) Uiso 1 1 d D . . H 1
O1AA O 0.440(3) 0.530(2) 0.499(4) 0.147(14) Uani 0.5 1 d G U P D 1
H1AA H 0.474604 0.508867 0.567574 0.221 Uiso 0.5 1 d G U P D 1
H1AB H 0.377358 0.549815 0.509598 0.221 Uiso 0.5 1 d G U P D 1
O2AA O 0.3022(19) 0.1306(7) 1.1300(17) 0.064(4) Uani 0.5 1 d G . P I 1
H2AA H 0.221775 0.146476 1.084990 0.096 Uiso 0.5 1 d G U P I 1
H2AB H 0.362832 0.157422 1.154515 0.096 Uiso 0.5 1 d G U P I 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1C S2C 2.063(2) . ?
S1C C6A 1.810(3) . ?
S2C C9A 1.821(4) . ?
S3C S4C 2.056(2) . ?
S3C C12A 1.816(3) . ?
S4C C15A 1.807(3) . ?
S5C S6C 2.050(2) . ?
S5C C18A 1.806(3) . ?
S6C C21A 1.811(3) . ?
S7C S8C 2.049(2) . ?
S7C C24A 1.823(3) . ?
S8C C3A 1.814(3) . ?
O1B C1B 1.270(10) . ?
O01M H01A 0.97(3) . ?
O01M H01B 0.98(3) . ?
O2B C1B 1.247(10) . ?
O3B C2B 1.256(10) . ?
O4B C2B 1.249(11) . ?
O5B C3B 1.235(9) . ?
O6B C3B 1.292(9) . ?
O7B C4B 1.260(11) . ?
O8B C4B 1.269(11) . ?
O9B C5B 1.268(9) . ?
O10B C5B 1.253(9) . ?
O11B C6B 1.255(9) . ?
O12B C6B 1.272(9) . ?
O13B C7B 1.240(10) . ?
O14B C7B 1.252(10) . ?
O15B C8B 1.235(10) . ?
O16B H16B 0.8200 . ?
O16B C8B 1.311(9) . ?
C1B C2A 1.508(8) . ?
C2B C5A 1.500(8) . ?
C3B C8A 1.510(7) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C4A C5A 1.3900 . ?
C3A C2A 1.3900 . ?
C2A C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C4B C11A 1.513(8) . ?
C5B C14A 1.525(7) . ?
C6B C17A 1.522(7) . ?
C7B C20A 1.513(7) . ?
C8B C23A 1.493(7) . ?
C12A C7A 1.3900 . ?
C12A C11A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C18A 1.3900 . ?
C13A C14A 1.3900 . ?
C18A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C22A 1.3900 . ?
C24A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
O0AA H0AA 0.8500 . ?
O0AA H0AB 0.8500 . ?
O0AA O2 1.12(3) . ?
O1W O2W 1.21(2) . ?
O1W H1WA 0.96(3) . ?
O1W H1WB 0.95(3) . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8501 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O00I H00A 0.8499 . ?
O00I H00B 0.8502 . ?
O3AA H3AA 0.8498 . ?
O3AA H3AB 0.8501 . ?
O3AA O01S 0.62(4) . ?
O01Y H01C 0.8501 . ?
O01Y H01D 0.8500 . ?
O01Y O1AA 1.40(5) . ?
O01J H01E 0.8500 . ?
O01J H01F 0.8500 . ?
O01P H01G 0.8501 . ?
O01P H01H 0.8498 . ?
O01S H01I 0.8498 . ?
O01S H01J 0.8499 . ?
O1U H1UA 0.8500 . ?
O1U H1UB 0.8498 . ?
O01V H01K 0.8500 . ?
O01V H01L 0.8501 . ?
O014 H01M 0.97(3) . ?
O014 H01N 0.97(3) . ?
O00N H00C 0.97(3) . ?
O00N H00D 0.97(3) . ?
O00P H00E 0.99(3) . ?
O00P H00F 0.97(3) . ?
O1 H1B 0.8501 . ?
O1 H1C 0.8502 . ?
O1AA H1AA 0.8503 . ?
O1AA H1AB 0.8496 . ?
O2AA H2AA 0.8499 . ?
O2AA H2AB 0.8500 . ?

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
C6A S1C S2C 101.18(17) . . ?
C9A S2C S1C 105.80(16) . . ?
C12A S3C S4C 102.65(15) . . ?
C15A S4C S3C 99.69(16) . . ?
C18A S5C S6C 100.48(15) . . ?
C21A S6C S5C 103.85(15) . . ?
C24A S7C S8C 103.64(15) . . ?
C3A S8C S7C 100.88(17) . . ?
H01A O01M H01B 92(9) . . ?
C8B O16B H16B 109.5 . . ?
O1B C1B C2A 116.8(7) . . ?
O2B C1B O1B 123.8(7) . . ?
O2B C1B C2A 119.4(6) . . ?
O3B C2B C5A 119.7(7) . . ?
O4B C2B O3B 123.4(7) . . ?
O4B C2B C5A 116.9(7) . . ?
O5B C3B O6B 122.0(6) . . ?
O5B C3B C8A 121.3(6) . . ?
O6B C3B C8A 116.7(6) . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C3A S8C 119.8(2) . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A S8C 120.0(2) . . ?
C3A C2A C1B 121.1(4) . . ?
C1A C2A C1B 118.5(4) . . ?
C1A C2A C3A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C6A S1C 119.2(2) . . ?
C1A C6A C5A 120.0 . . ?
C5A C6A S1C 120.5(2) . . ?
C4A C5A C2B 117.0(4) . . ?
C6A C5A C2B 122.4(4) . . ?
C6A C5A C4A 120.0 . . ?
O7B C4B O8B 122.9(7) . . ?
O7B C4B C11A 119.5(7) . . ?
O8B C4B C11A 117.5(7) . . ?
O9B C5B C14A 116.5(5) . . ?
O10B C5B O9B 124.8(6) . . ?
O10B C5B C14A 118.6(6) . . ?
O11B C6B O12B 124.7(6) . . ?
O11B C6B C17A 118.4(5) . . ?
O12B C6B C17A 116.9(5) . . ?
O13B C7B O14B 123.1(7) . . ?
O13B C7B C20A 118.9(7) . . ?
O14B C7B C20A 117.9(6) . . ?
O15B C8B O16B 123.1(6) . . ?
O15B C8B C23A 121.0(6) . . ?
O16B C8B C23A 115.8(6) . . ?
C7A C12A S3C 120.0(2) . . ?
C7A C12A C11A 120.0 . . ?
C11A C12A S3C 119.9(2) . . ?
C12A C7A H7A 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C3B 114.7(4) . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A C3B 125.3(4) . . ?
C8A C9A S2C 119.9(2) . . ?
C10A C9A S2C 120.0(2) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A C4B 121.7(4) . . ?
C10A C11A C4B 118.3(4) . . ?
C10A C11A C12A 120.0 . . ?
C18A C13A H13A 120.0 . . ?
C18A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C18A S5C 120.0(2) . . ?
C17A C18A S5C 120.0(2) . . ?
C17A C18A C13A 120.0 . . ?
C18A C17A C6B 122.6(3) . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A C6B 117.2(3) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A S4C 116.9(2) . . ?
C16A C15A C14A 120.0 . . ?
C14A C15A S4C 123.1(2) . . ?
C13A C14A C5B 116.9(3) . . ?
C15A C14A C5B 123.0(3) . . ?
C15A C14A C13A 120.0 . . ?
C24A C23A C8B 121.4(4) . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A C8B 118.6(4) . . ?
C23A C24A S7C 119.8(2) . . ?
C23A C24A C19A 120.0 . . ?
C19A C24A S7C 120.0(2) . . ?
C24A C19A H19A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C7B 117.7(4) . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A C7B 122.3(4) . . ?
C20A C21A S6C 119.6(2) . . ?
C22A C21A S6C 120.0(2) . . ?
C22A C21A C20A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
H0AA O0AA H0AB 104.5 . . ?
O2 O0AA H0AA 116.3 . . ?
O2 O0AA H0AB 88.3 . . ?
O2W O1W H1WA 120(10) . . ?
O2W O1W H1WB 80(10) . . ?
H1WA O1W H1WB 95(10) . . ?
O0AA O2 H2A 154.0 . . ?
O0AA O2 H2B 84.5 . . ?
H2A O2 H2B 104.5 . . ?
O1W O2W H2WA 117.5 . . ?
O1W O2W H2WB 137.4 . . ?
H2WA O2W H2WB 104.5 . . ?
H00A O00I H00B 109.5 . . ?
H3AA O3AA H3AB 104.5 . . ?
O01S O3AA H3AA 103.7 . . ?
O01S O3AA H3AB 77.8 . . ?
H01C O01Y H01D 104.5 . . ?
O1AA O01Y H01C 110.8 . . ?
O1AA O01Y H01D 72.5 . . ?
H01E O01J H01F 104.5 . . ?
H01G O01P H01H 109.5 . . ?
O3AA O01S H01I 52.5 . . ?
O3AA O01S H01J 156.7 . . ?
H01I O01S H01J 104.5 . . ?
H1UA O1U H1UB 104.5 . . ?
H01K O01V H01L 109.5 . . ?
H01M O014 H01N 111(9) . . ?
H00C O00N H00D 108(6) . . ?
H00E O00P H00F 115(9) . . ?
H1B O1 H1C 104.5 . . ?
O01Y O1AA H1AA 23.2 . . ?
O01Y O1AA H1AB 107.6 . . ?
H1AA O1AA H1AB 104.5 . . ?
H2AA O2AA H2AB 104.5 . . ?

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
S1C S2C C9A C8A -174.4(2) . . . . ?
S1C S2C C9A C10A 9.5(3) . . . . ?
S1C C6A C5A C2B -15.1(6) . . . . ?
S1C C6A C5A C4A 173.6(4) . . . . ?
S2C S1C C6A C1A 36.9(3) . . . . ?
S2C S1C C6A C5A -136.8(2) . . . . ?
S2C C9A C10A C11A 176.1(4) . . . . ?
S3C S4C C15A C16A 50.8(2) . . . . ?
S3C S4C C15A C14A -128.3(2) . . . . ?
S3C C12A C7A C8A 177.3(3) . . . . ?
S3C C12A C11A C4B 2.8(5) . . . . ?
S3C C12A C11A C10A -177.3(3) . . . . ?
S4C S3C C12A C7A 14.8(3) . . . . ?
S4C S3C C12A C11A -167.9(2) . . . . ?
S4C C15A C14A C5B -5.4(5) . . . . ?
S4C C15A C14A C13A 179.1(3) . . . . ?
S5C S6C C21A C20A -172.9(2) . . . . ?
S5C S6C C21A C22A 14.4(3) . . . . ?
S5C C18A C17A C6B -5.8(5) . . . . ?
S5C C18A C17A C16A 179.4(3) . . . . ?
S6C S5C C18A C13A 28.5(2) . . . . ?
S6C S5C C18A C17A -150.8(2) . . . . ?
S6C C21A C22A C23A 172.7(3) . . . . ?
S7C S8C C3A C4A 39.2(3) . . . . ?
S7C S8C C3A C2A -135.9(2) . . . . ?
S7C C24A C19A C20A 174.5(3) . . . . ?
S8C S7C C24A C23A -167.5(2) . . . . ?
S8C S7C C24A C19A 18.0(3) . . . . ?
S8C C3A C2A C1B -12.4(5) . . . . ?
S8C C3A C2A C1A 175.1(4) . . . . ?
O1B C1B C2A C3A 151.9(6) . . . . ?
O1B C1B C2A C1A -35.5(8) . . . . ?
O2B C1B C2A C3A -27.9(9) . . . . ?
O2B C1B C2A C1A 144.7(6) . . . . ?
O3B C2B C5A C4A 147.7(7) . . . . ?
O3B C2B C5A C6A -23.8(11) . . . . ?
O4B C2B C5A C4A -34.2(12) . . . . ?
O4B C2B C5A C6A 154.3(9) . . . . ?
O5B C3B C8A C7A -2.5(9) . . . . ?
O5B C3B C8A C9A 178.6(6) . . . . ?
O6B C3B C8A C7A 177.5(6) . . . . ?
O6B C3B C8A C9A -1.4(9) . . . . ?
O7B C4B C11A C12A -20.1(9) . . . . ?
O7B C4B C11A C10A 160.0(6) . . . . ?
O8B C4B C11A C12A 158.3(6) . . . . ?
O8B C4B C11A C10A -21.6(9) . . . . ?
O9B C5B C14A C13A -30.5(8) . . . . ?
O9B C5B C14A C15A 153.8(5) . . . . ?
O10B C5B C14A C13A 145.9(5) . . . . ?
O10B C5B C14A C15A -29.8(8) . . . . ?
O11B C6B C17A C18A -20.0(8) . . . . ?
O11B C6B C17A C16A 154.9(5) . . . . ?
O12B C6B C17A C18A 160.1(5) . . . . ?
O12B C6B C17A C16A -24.9(8) . . . . ?
O13B C7B C20A C19A -17.1(10) . . . . ?
O13B C7B C20A C21A 163.3(8) . . . . ?
O14B C7B C20A C19A 166.1(6) . . . . ?
O14B C7B C20A C21A -13.5(9) . . . . ?
O15B C8B C23A C24A -27.0(9) . . . . ?
O15B C8B C23A C22A 151.3(6) . . . . ?
O16B C8B C23A C24A 155.8(6) . . . . ?
O16B C8B C23A C22A -25.9(8) . . . . ?
C1B C2A C1A C6A -172.7(5) . . . . ?
C3B C8A C9A S2C 2.8(5) . . . . ?
C3B C8A C9A C10A 178.9(5) . . . . ?
C4A C3A C2A C1B 172.5(5) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C3A C4A C5A C2B -171.8(6) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C2A C1A C6A S1C -173.7(3) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C1A C6A C5A C2B 171.3(6) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C5A C4A C3A S8C -175.1(4) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C6B C17A C16A C15A -175.1(5) . . . . ?
C7B C20A C21A S6C 6.8(5) . . . . ?
C7B C20A C21A C22A 179.6(5) . . . . ?
C8B C23A C24A S7C 3.7(5) . . . . ?
C8B C23A C24A C19A 178.2(5) . . . . ?
C8B C23A C22A C21A -178.3(5) . . . . ?
C12A C7A C8A C3B -179.0(5) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C7A C12A C11A C4B -179.9(5) . . . . ?
C7A C12A C11A C10A 0.0 . . . . ?
C7A C8A C9A S2C -176.1(4) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C4B 179.9(5) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C11A C12A C7A C8A 0.0 . . . . ?
C13A C18A C17A C6B 174.8(5) . . . . ?
C13A C18A C17A C16A 0.0 . . . . ?
C18A C13A C14A C5B -175.8(5) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C17A C16A C15A S4C -179.2(3) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C5B 175.5(5) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C14A C13A C18A S5C -179.4(3) . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C23A C24A C19A C20A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C24A C19A C20A C7B -179.6(5) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A S6C -172.8(3) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C22A C23A C24A S7C -174.5(3) . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'hanging drop vapor diffusion'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
