# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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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.	2023-05-24 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
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_a4pentanediamine
_database_code_depnum_ccdc_archive 'CCDC 2001333'
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2023-05-24 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 H15 O16 S8, 1.75(H2 O), C5 H14 N2'
_chemical_formula_sum            'C37 H32.50 N2 O17.75 S8'
_chemical_formula_weight         1045.63
_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 0.0190 0.0100 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0520 0.0340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3360 0.5650 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.7495(18)
_cell_length_b                   11.9064(17)
_cell_length_c                   19.424(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.589(14)
_cell_angle_gamma                90
_cell_volume                     2458.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      51.24
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   Empirical
_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    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1077
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12376
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        51.238
_diffrn_reflns_theta_max         51.238
_diffrn_reflns_theta_min         3.712
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku PILATUS 200K'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                2853
_reflns_number_total             5063
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5063
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2683
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N2-C5D
 1.47 with sigma of 0.02
 C2D-C1D
 1.53 with sigma of 0.02
 C3D-C2D
 1.53 with sigma of 0.02
 C5D-C4D
 1.53 with sigma of 0.02
 C2D-N1
 2.45 with sigma of 0.02
 C4D-N2
 2.45 with sigma of 0.02
 C4D-C2D
 2.5 with sigma of 0.02
 C3D-C1D
 2.5 with sigma of 0.02
 C5D-C3D
 2.5 with sigma of 0.02
 N1-C1D
 1.47 with sigma of 0.02
 C8B-C24A
 1.54 with sigma of 0.02
 C2B-C6A
 1.54 with sigma of 0.02
 C6B-C17A
 1.54 with sigma of 0.02
 C4B-C11A
 1.54 with sigma of 0.02
 C1B-C3A
 1.54 with sigma of 0.02
 C3D-C4D
 1.53 with sigma of 0.02
 C2B-C6A = C1B-C3A
 1.53 with sigma of 0.02
 C3B-C8A
 1.53 with sigma of 0.02
 C7B-C21A
 1.53 with sigma of 0.02
 O8B-C4B
 1.43 with sigma of 0.02
 O2B-C2B
 1.43 with sigma of 0.02
 O1B-C2B
 1.21 with sigma of 0.02
 O3B-C1B
 1.43 with sigma of 0.02
 O6B-C3B
 1.43 with sigma of 0.02
 O5B-C3B
 1.21 with sigma of 0.02
 O9B-C5B
 1.21 with sigma of 0.02
 O10B-C5B
 1.43 with sigma of 0.02
 O12B-C6B
 1.43 with sigma of 0.02
 O11B-C6B
 1.21 with sigma of 0.02
 O16B-C8B
 1.43 with sigma of 0.02
 O15B-C8B
 1.21 with sigma of 0.02
3. Restrained planarity
 N2, C5D, C4D, C3D, C2D, C1D, N1
 with sigma of 0.1
 C23A, C24A, C19A, C20A, C21A, C7B
 with sigma of 0.1
 C7B, C21A, C22A, C23A, C24A, C19A, C20A
 with sigma of 0.1
4. Rigid bond restraints
 C9A, C8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21A, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6B, O5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11B, O12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N1 \\sim C1D \\sim C2D \\sim C3D \\sim C4D \\sim C5D \\sim N2: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
O8B \\sim C4B \\sim O7B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O7B \\sim C4B \\sim O8B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O1B \\sim C2B \\sim O2B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O3B \\sim C1B \\sim O4B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O6B \\sim C3B \\sim O5B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O2B \\sim C2B \\sim O1B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C6A \\sim C2B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C24A \\sim C8B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C17A \\sim C6B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C14A \\sim C5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C8A \\sim C3B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C11A \\sim C4B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C8B \\sim O15B \\sim O16B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(N2) \\sim Ueq, Uanis(C5D) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C3D)
\\sim Ueq, Uanis(C2D) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(N1) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O2S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1B) \\sim Ueq, Uanis(O7B) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(O3B)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 N1, C1D, C2D, C3D, C4D, C5D, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20A, C21A, C22A, C23A, C24A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, C2A, C1A, C6A, C5A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C5D, C4D, C3D, C2D, C1D, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8A, C7A, C12A, C11A, C10A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10B, C5B, O9B, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4B, O3B, C1B, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8B, C4B, O7B, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C10A, C11A, C12A, C7A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C13A, C18A, C17A, C16A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11A, C10A, C9A, C8A, C7A, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3D, C2D, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3D, C4D, C5D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C11A, C12A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12A, C11A, C10A, C9A, C8A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, O2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24A, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O2S(0.75) H2SA(0.75) H2SB(0.75)
8.a Free rotating group:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB)
8.b Secondary CH2 refined with riding coordinates:
 C1D(H1DA,H1DB), C2D(H2DA,H2DB), C4D(H4DA,H4DB), C3D(H3DA,H3DB), C5D(H5DA,H5DB)
8.c Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C19A(H19A), C10A(H10A), C7A(H7A), C16A(H16A), C13A(H13A),
 C4A(H4A), C1A(H1A)
8.d Fitted hexagon refined as free rotating group:
 C21A(C22A,C23A,C24A,C19A,C20A), C8A(C9A,C10A,C11A,C12A,C7A), C15A(C16A,C17A,
 C18A,C13A,C14A), C2A(C3A,C4A,C5A,C6A,C1A)
8.e X=CH2 refined with riding coordinates:
 N2(H2A,H2C), N1(H1B,H1C)
8.f Idealised tetrahedral OH refined as rotating group:
 O6B(H6B), O16B(H16B), O8B(H8B), O2B(H2B), O10B(H10B), O3B(H3B), O12B(H12B)
;
_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
S3C S 0.9386(7) 0.1177(7) 0.8505(3) 0.076(2) Uani 1 1 d . . . . .
S4C S 0.8629(7) 0.0169(6) 0.7711(4) 0.077(2) Uani 1 1 d . . . . .
S2C S 0.8579(7) 0.6145(7) 0.7259(4) 0.084(2) Uani 1 1 d . . . . .
S8C S 0.2446(8) 0.6878(7) 0.8001(5) 0.094(3) Uani 1 1 d . . . . .
S5C S 0.2895(8) -0.0079(6) 0.8189(4) 0.086(2) Uani 1 1 d . . . . .
S7C S 0.2338(8) 0.5843(7) 0.8833(4) 0.096(3) Uani 1 1 d . . . . .
S1C S 0.8385(8) 0.7129(7) 0.8098(4) 0.091(3) Uani 1 1 d . . . . .
S6C S 0.1996(7) 0.0965(7) 0.7417(4) 0.084(2) Uani 1 1 d . . . . .
O9B O 0.546(2) 0.037(2) 0.6052(10) 0.105(7) Uani 1 1 d D . . . .
O6B O 0.8397(18) 0.4826(17) 0.6096(9) 0.079(5) Uani 1 1 d D U . . .
H6B H 0.865105 0.527813 0.640378 0.118 Uiso 1 1 calc R U . . .
O5B O 0.766(2) 0.3051(18) 0.6075(8) 0.089(6) Uani 1 1 d D U . . .
O7B O 0.951(2) 0.4279(18) 0.9702(9) 0.116(8) Uani 1 1 d . U . . .
O1S O 0.078(3) 0.627(2) 0.6047(9) 0.116(7) Uani 1 1 d G . . . .
H1SA H 0.137014 0.639287 0.581246 0.173 Uiso 1 1 d G U . . .
H1SB H 0.010940 0.638066 0.576119 0.173 Uiso 1 1 d G U . . .
O1B O 0.8040(19) 0.7624(18) 0.9477(10) 0.095(7) Uani 1 1 d D U . . .
O14B O 0.164(2) 0.403(2) 0.6286(10) 0.104(7) Uani 1 1 d . . . . .
C21A C 0.1821(12) 0.3253(14) 0.7412(5) 0.050(5) Uani 1 1 d DG U . . .
C22A C 0.1892(14) 0.4317(11) 0.7711(8) 0.060(6) Uani 1 1 d G . . . .
H22A H 0.170312 0.494787 0.743258 0.072 Uiso 1 1 calc R U . . .
C23A C 0.2243(16) 0.4436(10) 0.8425(8) 0.072(7) Uani 1 1 d G . . . .
C24A C 0.2525(15) 0.3493(13) 0.8840(6) 0.059(6) Uani 1 1 d DG U . . .
C19A C 0.2455(15) 0.2430(11) 0.8542(7) 0.056(6) Uani 1 1 d G . . . .
H19A H 0.264325 0.179825 0.881959 0.067 Uiso 1 1 calc R U . . .
C20A C 0.2103(14) 0.2310(11) 0.7827(7) 0.051(5) Uani 1 1 d G . . . .
O16B O 0.349(2) 0.270(2) 0.9907(11) 0.119(8) Uani 1 1 d D U . . .
H16B H 0.373193 0.280022 1.032320 0.178 Uiso 1 1 calc R U . . .
O8B O 1.018(3) 0.2467(19) 0.9595(10) 0.107(7) Uani 1 1 d D U . . .
H8B H 1.047267 0.213666 0.928466 0.161 Uiso 1 1 calc R U . . .
O2B O 0.657(3) 0.658(2) 0.9855(11) 0.136(9) Uani 1 1 d D U . . .
H2B H 0.691169 0.676691 1.024393 0.204 Uiso 1 1 calc R U . . .
C7B C 0.139(2) 0.320(3) 0.6633(12) 0.072(9) Uani 1 1 d D U . . .
O15B O 0.266(2) 0.4425(17) 0.9939(10) 0.101(7) Uani 1 1 d D U . . .
O10B O 0.733(2) -0.039(2) 0.6397(9) 0.102(7) Uani 1 1 d D . . . .
H10B H 0.763660 -0.002123 0.610724 0.153 Uiso 1 1 calc R U . . .
O13B O 0.093(2) 0.235(2) 0.6397(10) 0.103(7) Uani 1 1 d . . . . .
O4B O 0.272(2) 0.764(2) 0.6695(13) 0.128(8) Uani 1 1 d . U . . .
C8A C 0.8515(13) 0.3795(13) 0.7140(5) 0.051(6) Uani 1 1 d DG U . . .
C9A C 0.8685(14) 0.4733(10) 0.7570(8) 0.054(6) Uani 1 1 d G U . . .
C10A C 0.9051(15) 0.4602(10) 0.8282(7) 0.068(7) Uani 1 1 d G . . . .
H10A H 0.916461 0.522942 0.856954 0.081 Uiso 1 1 calc R U . . .
C11A C 0.9247(15) 0.3533(13) 0.8565(5) 0.047(5) Uani 1 1 d DG U . . .
C12A C 0.9077(16) 0.2595(10) 0.8135(7) 0.060(7) Uani 1 1 d G . . . .
C7A C 0.8711(15) 0.2726(11) 0.7423(7) 0.044(5) Uani 1 1 d G . . . .
H7A H 0.859704 0.209801 0.713502 0.053 Uiso 1 1 calc R U . . .
C3B C 0.820(2) 0.383(2) 0.6383(10) 0.059(7) Uani 1 1 d D U . . .
O11B O 0.607(2) 0.000(2) 0.9856(10) 0.117(9) Uani 1 1 d D . . . .
C15A C 0.7005(13) 0.0089(13) 0.7833(8) 0.058(6) Uani 1 1 d G . . . .
C16A C 0.6712(14) 0.0050(13) 0.8506(7) 0.063(6) Uani 1 1 d G . . . .
H16A H 0.735268 0.005583 0.888475 0.075 Uiso 1 1 calc R U . . .
C17A C 0.5463(15) 0.0002(13) 0.8612(6) 0.056(6) Uani 1 1 d DG U . . .
C18A C 0.4506(13) -0.0007(14) 0.8045(8) 0.071(7) Uani 1 1 d G . . . .
C13A C 0.4799(14) 0.0033(14) 0.7372(7) 0.053(6) Uani 1 1 d G . . . .
H13A H 0.415828 0.002705 0.699272 0.063 Uiso 1 1 calc R U . . .
C14A C 0.6048(16) 0.0081(14) 0.7266(7) 0.071(7) Uani 1 1 d G U . . .
C2B C 0.707(3) 0.715(3) 0.9376(11) 0.089(10) Uani 1 1 d D U . . .
C2A C 0.4124(14) 0.6967(14) 0.8025(9) 0.074(7) Uani 1 1 d G . . . .
C3A C 0.4645(17) 0.7066(16) 0.7415(7) 0.075(7) Uani 1 1 d DG . . . .
C4A C 0.5942(18) 0.7142(15) 0.7444(8) 0.082(7) Uani 1 1 d G . . . .
H4A H 0.629041 0.720843 0.703514 0.098 Uiso 1 1 calc R U . . .
C5A C 0.6719(14) 0.7118(14) 0.8083(9) 0.071(7) Uani 1 1 d G . . . .
C6A C 0.6198(17) 0.7018(15) 0.8694(7) 0.077(7) Uani 1 1 d DG U . . .
C1A C 0.4901(17) 0.6943(14) 0.8665(7) 0.078(7) Uani 1 1 d G . . . .
H1A H 0.455267 0.687617 0.907338 0.093 Uiso 1 1 calc R U . . .
C5B C 0.625(2) 0.009(3) 0.6514(14) 0.088(8) Uani 1 1 d D U . . .
O3B O 0.431(2) 0.709(3) 0.6182(11) 0.153(11) Uani 1 1 d D U . . .
H3B H 0.507111 0.702271 0.629542 0.230 Uiso 1 1 calc R U . . .
C6B C 0.527(3) -0.017(3) 0.9377(12) 0.086(9) Uani 1 1 d D U . . .
O12B O 0.419(3) -0.071(3) 0.9418(12) 0.147(11) Uani 1 1 d D . . . .
H12B H 0.362265 -0.044254 0.914020 0.221 Uiso 1 1 calc R U . . .
C8B C 0.289(3) 0.367(2) 0.9626(12) 0.088(10) Uani 1 1 d D U . . .
C4B C 0.967(2) 0.346(2) 0.9346(11) 0.066(6) Uani 1 1 d D U . . .
C1D C 0.486(3) 0.317(2) 0.6732(15) 0.126(10) Uani 1 1 d D U . . .
H1DA H 0.557642 0.275544 0.661430 0.151 Uiso 1 1 calc R U . . .
H1DB H 0.424813 0.263332 0.684830 0.151 Uiso 1 1 calc R U . . .
C1B C 0.377(3) 0.738(3) 0.6757(12) 0.109(10) Uani 1 1 d D U . . .
C2D C 0.529(3) 0.391(2) 0.7361(14) 0.119(9) Uani 1 1 d D U . . .
H2DA H 0.463082 0.444319 0.741995 0.143 Uiso 1 1 calc R U . . .
H2DB H 0.603079 0.433027 0.728626 0.143 Uiso 1 1 calc R U . . .
N2 N 0.690(2) 0.373(3) 0.9945(15) 0.173(13) Uani 1 1 d D U . . .
H2A H 0.688208 0.445035 0.994383 0.208 Uiso 1 1 calc R U . . .
H2C H 0.716051 0.337144 1.032390 0.208 Uiso 1 1 calc R U . . .
N1 N 0.429(3) 0.384(3) 0.6117(14) 0.146(10) Uani 1 1 d D U . . .
H1B H 0.424038 0.455797 0.614718 0.175 Uiso 1 1 calc R U . . .
H1C H 0.401780 0.350698 0.573102 0.175 Uiso 1 1 calc R U . . .
C4D C 0.605(2) 0.387(2) 0.8673(14) 0.145(11) Uani 1 1 d D U . . .
H4DA H 0.537884 0.434929 0.878046 0.174 Uiso 1 1 calc R U . . .
H4DB H 0.674732 0.434431 0.858946 0.174 Uiso 1 1 calc R U . . .
C3D C 0.559(3) 0.319(2) 0.8022(14) 0.119(9) Uani 1 1 d D U . . .
H3DA H 0.484540 0.277583 0.809263 0.143 Uiso 1 1 calc R U . . .
H3DB H 0.623529 0.264397 0.795147 0.143 Uiso 1 1 calc R U . . .
C5D C 0.648(3) 0.310(2) 0.9293(15) 0.151(13) Uani 1 1 d D U . . .
H5DA H 0.579413 0.260515 0.936252 0.181 Uiso 1 1 calc R U . . .
H5DB H 0.717053 0.263328 0.918685 0.181 Uiso 1 1 calc R U . . .
O2S O 0.582(3) 0.563(3) 0.589(3) 0.150(14) Uani 0.75 1 d G U P . .
H2SA H 0.610161 0.516781 0.561645 0.225 Uiso 0.75 1 d G U P . .
H2SB H 0.539188 0.522198 0.612937 0.225 Uiso 0.75 1 d G U P . .


_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
S3C S4C 2.027(10) . ?
S3C C12A 1.846(13) . ?
S4C C15A 1.799(15) . ?
S2C S1C 2.042(11) . ?
S2C C9A 1.784(14) . ?
S8C S7C 2.049(12) . ?
S8C C2A 1.801(17) . ?
S5C S6C 2.073(11) . ?
S5C C18A 1.797(15) . ?
S7C C23A 1.849(14) . ?
S1C C5A 1.787(18) . ?
S6C C20A 1.785(14) . ?
O9B C5B 1.19(2) . ?
O6B H6B 0.8200 . ?
O6B C3B 1.34(2) . ?
O5B C3B 1.21(2) . ?
O7B C4B 1.22(3) . ?
O1S H1SA 0.8502 . ?
O1S H1SB 0.8497 . ?
O1B C2B 1.17(2) . ?
O14B C7B 1.25(3) . ?
C21A C22A 1.3900 . ?
C21A C20A 1.3900 . ?
C21A C7B 1.52(2) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C19A 1.3900 . ?
C24A C8B 1.53(2) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
O16B H16B 0.8200 . ?
O16B C8B 1.39(2) . ?
O8B H8B 0.8200 . ?
O8B C4B 1.37(2) . ?
O2B H2B 0.8200 . ?
O2B C2B 1.33(2) . ?
C7B O13B 1.19(3) . ?
O15B C8B 1.14(2) . ?
O10B H10B 0.8200 . ?
O10B C5B 1.35(2) . ?
O4B C1B 1.16(3) . ?
C8A C9A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C3B 1.46(2) . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C4B 1.52(2) . ?
C12A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
O11B C6B 1.19(2) . ?
C15A C16A 1.3900 . ?
C15A C14A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A C6B 1.54(2) . ?
C18A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A C5B 1.51(3) . ?
C2B C6A 1.513(18) . ?
C2A C3A 1.3900 . ?
C2A C1A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A C1B 1.517(19) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C1A 1.3900 . ?
C1A H1A 0.9300 . ?
O3B H3B 0.8200 . ?
O3B C1B 1.38(3) . ?
C6B O12B 1.34(2) . ?
O12B H12B 0.8200 . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C2D 1.52(2) . ?
C1D N1 1.49(2) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C2D C3D 1.54(2) . ?
N2 H2A 0.8600 . ?
N2 H2C 0.8600 . ?
N2 C5D 1.48(2) . ?
N1 H1B 0.8600 . ?
N1 H1C 0.8600 . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C4D C3D 1.52(2) . ?
C4D C5D 1.53(2) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
O2S H2SA 0.8500 . ?
O2S H2SB 0.8499 . ?

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
C12A S3C S4C 102.5(6) . . ?
C15A S4C S3C 102.6(6) . . ?
C9A S2C S1C 106.2(6) . . ?
C2A S8C S7C 100.9(7) . . ?
C18A S5C S6C 102.4(6) . . ?
C23A S7C S8C 102.3(7) . . ?
C5A S1C S2C 101.8(7) . . ?
C20A S6C S5C 102.9(6) . . ?
C3B O6B H6B 109.5 . . ?
H1SA O1S H1SB 104.5 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A C7B 116.3(18) . . ?
C20A C21A C7B 123.6(18) . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A S7C 120.7(9) . . ?
C24A C23A S7C 119.3(9) . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A C8B 118.0(15) . . ?
C19A C24A C8B 122.0(15) . . ?
C24A C19A H19A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C21A C20A S6C 118.1(9) . . ?
C19A C20A S6C 121.9(9) . . ?
C19A C20A C21A 120.0 . . ?
C8B O16B H16B 109.5 . . ?
C4B O8B H8B 109.5 . . ?
C2B O2B H2B 109.5 . . ?
O14B C7B C21A 117(3) . . ?
O13B C7B O14B 125(2) . . ?
O13B C7B C21A 118(3) . . ?
C5B O10B H10B 109.5 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A C3B 124.8(14) . . ?
C7A C8A C3B 115.1(14) . . ?
C8A C9A S2C 123.9(9) . . ?
C10A C9A S2C 115.9(9) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C4B 116.6(14) . . ?
C12A C11A C4B 123.4(14) . . ?
C11A C12A S3C 120.1(9) . . ?
C7A C12A S3C 119.9(9) . . ?
C7A C12A C11A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C12A C7A C8A 120.0 . . ?
C12A C7A H7A 120.0 . . ?
O6B C3B C8A 114.8(19) . . ?
O5B C3B O6B 125(2) . . ?
O5B C3B C8A 120(2) . . ?
C16A C15A S4C 119.1(9) . . ?
C16A C15A C14A 120.0 . . ?
C14A C15A S4C 120.9(9) . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A C6B 114.9(14) . . ?
C18A C17A C6B 124.8(14) . . ?
C17A C18A S5C 119.6(8) . . ?
C13A C18A S5C 120.4(8) . . ?
C13A C18A C17A 120.0 . . ?
C18A C13A H13A 120.0 . . ?
C18A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C5B 124.8(14) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A C5B 115.2(14) . . ?
O1B C2B O2B 125(2) . . ?
O1B C2B C6A 128(2) . . ?
O2B C2B C6A 107(2) . . ?
C3A C2A S8C 120.8(10) . . ?
C3A C2A C1A 120.0 . . ?
C1A C2A S8C 119.2(10) . . ?
C2A C3A C1B 117.5(17) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C1B 120.7(17) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A S1C 118.7(10) . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A S1C 121.2(10) . . ?
C5A C6A C2B 117.5(16) . . ?
C1A C6A C2B 122.0(16) . . ?
C1A C6A C5A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
O9B C5B O10B 122(3) . . ?
O9B C5B C14A 123(2) . . ?
O10B C5B C14A 114(2) . . ?
C1B O3B H3B 109.5 . . ?
O11B C6B C17A 123(2) . . ?
O11B C6B O12B 124(2) . . ?
O12B C6B C17A 111(2) . . ?
C6B O12B H12B 109.5 . . ?
O16B C8B C24A 108(2) . . ?
O15B C8B C24A 127(3) . . ?
O15B C8B O16B 125(2) . . ?
O7B C4B O8B 125(2) . . ?
O7B C4B C11A 119(2) . . ?
O8B C4B C11A 116(2) . . ?
H1DA C1D H1DB 107.9 . . ?
C2D C1D H1DA 109.2 . . ?
C2D C1D H1DB 109.2 . . ?
N1 C1D H1DA 109.2 . . ?
N1 C1D H1DB 109.2 . . ?
N1 C1D C2D 112(2) . . ?
O4B C1B C3A 129(3) . . ?
O4B C1B O3B 120(3) . . ?
O3B C1B C3A 110(2) . . ?
C1D C2D H2DA 109.6 . . ?
C1D C2D H2DB 109.6 . . ?
C1D C2D C3D 110.4(19) . . ?
H2DA C2D H2DB 108.1 . . ?
C3D C2D H2DA 109.6 . . ?
C3D C2D H2DB 109.6 . . ?
H2A N2 H2C 120.0 . . ?
C5D N2 H2A 120.0 . . ?
C5D N2 H2C 120.0 . . ?
C1D N1 H1B 120.0 . . ?
C1D N1 H1C 120.0 . . ?
H1B N1 H1C 120.0 . . ?
H4DA C4D H4DB 108.0 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
C3D C4D C5D 111(2) . . ?
C5D C4D H4DA 109.5 . . ?
C5D C4D H4DB 109.4 . . ?
C2D C3D H3DA 108.9 . . ?
C2D C3D H3DB 108.9 . . ?
C4D C3D C2D 113.5(18) . . ?
C4D C3D H3DA 108.9 . . ?
C4D C3D H3DB 108.9 . . ?
H3DA C3D H3DB 107.7 . . ?
N2 C5D C4D 113(2) . . ?
N2 C5D H5DA 109.0 . . ?
N2 C5D H5DB 109.0 . . ?
C4D C5D H5DA 109.0 . . ?
C4D C5D H5DB 109.0 . . ?
H5DA C5D H5DB 107.8 . . ?
H2SA O2S H2SB 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
S3C S4C C15A C16A -37.1(10) . . . . ?
S3C S4C C15A C14A 142.1(8) . . . . ?
S3C C12A C7A C8A -178.0(12) . . . . ?
S4C S3C C12A C11A 168.0(8) . . . . ?
S4C S3C C12A C7A -14.0(9) . . . . ?
S4C C15A C16A C17A 179.2(12) . . . . ?
S4C C15A C14A C13A -179.2(12) . . . . ?
S4C C15A C14A C5B 3(2) . . . . ?
S2C S1C C5A C4A -37.5(11) . . . . ?
S2C S1C C5A C6A 138.6(9) . . . . ?
S2C C9A C10A C11A -175.4(11) . . . . ?
S8C S7C C23A C22A -18.9(10) . . . . ?
S8C S7C C23A C24A 161.2(7) . . . . ?
S8C C2A C3A C4A 179.5(13) . . . . ?
S8C C2A C3A C1B 15(2) . . . . ?
S8C C2A C1A C6A -179.5(13) . . . . ?
S5C S6C C20A C21A 167.0(7) . . . . ?
S5C S6C C20A C19A -13.1(9) . . . . ?
S5C C18A C13A C14A -179.6(13) . . . . ?
S7C S8C C2A C3A 146.7(9) . . . . ?
S7C S8C C2A C1A -33.8(11) . . . . ?
S7C C23A C24A C19A 179.8(12) . . . . ?
S7C C23A C24A C8B 0.7(16) . . . . ?
S1C S2C C9A C8A 163.5(8) . . . . ?
S1C S2C C9A C10A -21.3(9) . . . . ?
S1C C5A C6A C2B 12.0(19) . . . . ?
S1C C5A C6A C1A -176.0(13) . . . . ?
S6C S5C C18A C17A 142.4(8) . . . . ?
S6C S5C C18A C13A -38.1(10) . . . . ?
O1B C2B C6A C5A 23(4) . . . . ?
O1B C2B C6A C1A -149(3) . . . . ?
C21A C22A C23A S7C -179.8(12) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C21A C20A S6C 179.9(11) . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C22A C21A C7B O14B 30(2) . . . . ?
C22A C21A C7B O13B -156(2) . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C22A C23A C24A C8B -179.1(17) . . . . ?
C23A C24A C19A C20A 0.0 . . . . ?
C23A C24A C8B O16B -162.1(18) . . . . ?
C23A C24A C8B O15B 22(4) . . . . ?
C24A C19A C20A S6C -179.9(11) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C19A C24A C8B O16B 19(3) . . . . ?
C19A C24A C8B O15B -157(3) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C20A C21A C7B O14B -152(2) . . . . ?
C20A C21A C7B O13B 22(3) . . . . ?
O2B C2B C6A C5A -154(2) . . . . ?
O2B C2B C6A C1A 34(3) . . . . ?
C7B C21A C22A C23A 178.0(10) . . . . ?
C7B C21A C20A S6C 2.1(14) . . . . ?
C7B C21A C20A C19A -177.9(10) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C7A C12A 0.0 . . . . ?
C9A C8A C3B O6B 16(3) . . . . ?
C9A C8A C3B O5B -154(2) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C4B 178.8(15) . . . . ?
C10A C11A C12A S3C 178.0(12) . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C10A C11A C4B O7B 18(3) . . . . ?
C10A C11A C4B O8B -163.1(19) . . . . ?
C11A C12A C7A C8A 0.0 . . . . ?
C12A C11A C4B O7B -162.8(19) . . . . ?
C12A C11A C4B O8B 16(3) . . . . ?
C7A C8A C9A S2C 175.0(12) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C7A C8A C3B O6B -160.1(17) . . . . ?
C7A C8A C3B O5B 29(3) . . . . ?
C3B C8A C9A S2C -1.3(17) . . . . ?
C3B C8A C9A C10A -176.3(16) . . . . ?
C3B C8A C7A C12A 176.6(14) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C15A C16A C17A C6B 173.7(18) . . . . ?
C15A C14A C5B O9B -160(3) . . . . ?
C15A C14A C5B O10B 29(3) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A C15A C14A C5B -178(2) . . . . ?
C16A C17A C18A S5C 179.6(12) . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C16A C17A C6B O11B 18(4) . . . . ?
C16A C17A C6B O12B -151(2) . . . . ?
C17A C18A C13A C14A 0.0 . . . . ?
C18A C17A C6B O11B -169(3) . . . . ?
C18A C17A C6B O12B 23(3) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C18A C13A C14A C5B 178.4(19) . . . . ?
C13A C14A C5B O9B 22(4) . . . . ?
C13A C14A C5B O10B -150(2) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C2B C6A C1A C2A 172(2) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C1B O4B 6(5) . . . . ?
C2A C3A C1B O3B -160(2) . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C3A C4A C5A S1C 176.1(13) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C3A C1B O4B -158(3) . . . . ?
C4A C3A C1B O3B 35(4) . . . . ?
C4A C5A C6A C2B -171.9(19) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C1B -165(2) . . . . ?
C6B C17A C18A S5C 6.5(19) . . . . ?
C6B C17A C18A C13A -173.0(19) . . . . ?
C8B C24A C19A C20A 179.0(17) . . . . ?
C4B C11A C12A S3C -0.7(16) . . . . ?
C4B C11A C12A C7A -178.8(15) . . . . ?
C1D C2D C3D C4D 179(2) . . . . ?
C1B C3A C4A C5A 164(2) . . . . ?
N1 C1D C2D C3D 167(2) . . . . ?
C3D C4D C5D N2 -178.2(17) . . . . ?
C5D C4D C3D C2D -173(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.077 -0.028 0.036 186.3 60.4 ?
2 0.077 0.028 0.536 186.3 60.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_a4put
_database_code_depnum_ccdc_archive 'CCDC 2003290'
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            dyn[4]arene
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H8 Co O20 S8, C4 H14 N2, 8(O)'
_chemical_formula_sum            'C36 H22 Co N2 O28 S8'
_chemical_formula_weight         1245.96
_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 0.0050 0.0020 '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'
Co Co 0.3430 1.2690 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1570 0.1680 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.644(2)
_cell_length_b                   11.901(2)
_cell_length_c                   22.630(5)
_cell_angle_alpha                101.40(3)
_cell_angle_beta                 90.57(3)
_cell_angle_gamma                99.40(3)
_cell_volume                     2769.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.62
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17433
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        24.153
_diffrn_reflns_theta_max         24.153
_diffrn_reflns_theta_min         1.068
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Dectris Pilatus 6M'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82655
_diffrn_source                   'Petra III, DESY, Hamburg'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4702
_reflns_number_total             5045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       XDS
_computing_data_collection       MxCUBE
_computing_data_reduction        XDS
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.641
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.503
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1353
_refine_ls_restrained_S_all      2.470
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4438
_refine_ls_wR_factor_ref         0.4583
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 Co55-O58 \\sim Co55-O11 \\sim Co55-O57 \\sim Co56-O9 \\sim Co56-O60 \\sim
Co56-O59
 with sigma of 0.02
 S7A-S6A \\sim S1A-S8A \\sim S5A-S4A \\sim S3A-S2A
 with sigma of 0.02
 S8A-C40 \\sim S1A-C1 \\sim S7A-C37 \\sim S6A-C28 \\sim S5A-C25 \\sim S4A-C16
\\sim S3A-C13 \\sim S2A-C4
 with sigma of 0.02
 O23-O24 \\sim O20-O21 \\sim O12-O11 \\sim O9-O8 \\sim O33-O32 \\sim O44-O45
\\sim O48-O47
 with sigma of 0.02
 C43-C42 \\sim C46-C39 \\sim C3-C10 \\sim C7-C6 \\sim C19-C18 \\sim C22-C15
\\sim C34-C27 \\sim C31-C30
 with sigma of 0.02
 O44-C43 \\sim O45-C43 \\sim O47-C46 \\sim O48-C46 \\sim O11-C10 \\sim O12-C10
\\sim O8-C7 \\sim O9-C7 ~
 O21-C19 \\sim O20-C19 \\sim O23-C22 \\sim O24-C22 \\sim O36-C34 \\sim O35-C34
\\sim O32-C31 \\sim O33-C31
 with sigma of 0.02
3. Restrained planarity
 C7, C6, C3, C10
 with sigma of 0.1
 S4A, C16, C13, S3A
 with sigma of 0.1
 C19, C18, C15, C22
 with sigma of 0.1
 S1A, C1, C4, S2A
 with sigma of 0.1
 C43, C42, C39, C46
 with sigma of 0.1
 C42, C43, O44, O45
 with sigma of 0.1
 C31, C30, C27, C34
 with sigma of 0.1
 C27, C34, O35, O36
 with sigma of 0.1
4. Rigid bond restraints
 O12, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O12 \\sim O11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O36 \\sim C34 \\sim O35: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Co56) \\sim Ueq, Uanis(Co55) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(S7A) \\sim Ueq, Uanis(S6A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O9) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O33)
\\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(O45) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O44) = Uanis(O45)
6. Rigid body (RIGU) restrains
 C7, C6, C5, C4, C3, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C14, C16, C17, C18, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O5(0.5) O7(0.5) O1B(0.5) O1A(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C52(H52A,H52B), C51(H51A,H51B), C53(H53A,H53B)
8.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C41(H41), C38(H38), C2(H2), C5(H5), C29(H29), C26(H26)
8.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18), C40(C41,C42,C37,C38,C39), C3(C2,C1,C6,C5,C4),
 C27(C28,C29,C30,C25,C26)
8.d Idealised Me refined as rotating group:
 N54(H54A,H54B,H54C), N49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_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
Co56 Co 1.000000 0.500000 0.000000 0.0279(8) Uani 1 2 d DS TU P . .
Co55 Co 1.000000 0.500000 0.500000 0.0651(10) Uani 1 2 d DS TU P . .
S4A S 0.4508(2) 0.8105(2) 0.28158(10) 0.0402(9) Uani 1 1 d D . . . .
S2A S 1.0959(2) 0.7667(2) 0.30743(11) 0.0363(9) Uani 1 1 d D . . . .
S3A S 1.0482(2) 0.8456(2) 0.23958(11) 0.0387(9) Uani 1 1 d D . . . .
S8A S 0.9645(3) 0.1432(2) 0.26191(13) 0.0472(10) Uani 1 1 d D . . . .
S1A S 1.0118(3) 0.2242(2) 0.19085(11) 0.0429(9) Uani 1 1 d D . . . .
S5A S 0.3670(2) 0.6914(2) 0.20823(11) 0.0430(9) Uani 1 1 d D . . . .
S6A S 0.3047(3) 0.2049(3) 0.2936(2) 0.0958(17) Uani 1 1 d D U . . .
S7A S 0.3586(4) 0.0861(3) 0.2230(3) 0.115(2) Uani 1 1 d D U . . .
O60 O 1.1969(6) 0.4965(6) -0.0067(3) 0.0412(18) Uani 1 1 d D . . . .
O9 O 1.0025(6) 0.4999(5) 0.0919(3) 0.0356(17) Uani 1 1 d D U . . .
O8 O 1.0466(9) 0.3252(6) 0.0942(3) 0.059(2) Uani 1 1 d D U . . .
O20 O 0.9184(6) 0.7864(6) 0.1167(3) 0.0476(19) Uani 1 1 d D . . . .
O59 O 1.0340(7) 0.6833(5) 0.0225(3) 0.0460(19) Uani 1 1 d D . . . .
O24 O 0.5627(8) 0.9378(7) 0.3864(3) 0.060(2) Uani 1 1 d D . . . .
O32 O 0.3110(8) 0.5221(7) 0.1027(4) 0.064(2) Uani 1 1 d D . . . .
O47 O 0.7028(7) 0.2800(8) 0.3987(4) 0.066(2) Uani 1 1 d D . . . .
O11 O 0.9814(7) 0.5116(9) 0.4087(3) 0.076(3) Uani 1 1 d D U . . .
O21 O 0.7532(7) 0.6463(7) 0.1093(4) 0.056(2) Uani 1 1 d D . . . .
O48 O 0.8746(7) 0.1964(7) 0.3839(4) 0.065(2) Uani 1 1 d D . . . .
C13 C 0.8784(3) 0.8355(5) 0.2481(2) 0.035(2) Uani 1 1 d D U . . .
C14 C 0.8386(4) 0.8813(5) 0.30478(19) 0.031(2) Uani 1 1 d G U . . .
H14 H 0.899733 0.916805 0.336631 0.037 Uiso 1 1 calc R . . . .
C15 C 0.7092(5) 0.8750(5) 0.31486(17) 0.033(2) Uani 1 1 d DG U . . .
C16 C 0.6198(3) 0.8229(5) 0.2683(2) 0.031(2) Uani 1 1 d DG U . . .
C17 C 0.6596(4) 0.7772(5) 0.21157(19) 0.034(2) Uani 1 1 d G U . . .
H17 H 0.598437 0.741677 0.179713 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7889(5) 0.7835(6) 0.20148(18) 0.037(2) Uani 1 1 d DG U . . .
O23 O 0.7609(8) 0.9524(8) 0.4205(3) 0.081(3) Uani 1 1 d D . . . .
O12 O 1.1338(10) 0.6559(7) 0.4005(3) 0.077(3) Uani 1 1 d D U . . .
C40 C 0.7914(4) 0.1232(6) 0.2557(3) 0.053(3) Uani 1 1 d D U . . .
C41 C 0.7357(7) 0.0663(7) 0.1997(3) 0.069(4) Uani 1 1 d G U . . .
H41 H 0.787220 0.036326 0.168377 0.082 Uiso 1 1 calc R . . . .
C42 C 0.6047(7) 0.0534(7) 0.1895(3) 0.085(5) Uani 1 1 d DG . . . .
C37 C 0.5293(5) 0.0973(7) 0.2354(4) 0.079(5) Uani 1 1 d DG . . . .
C38 C 0.5850(5) 0.1542(6) 0.2914(3) 0.059(4) Uani 1 1 d G . . . .
H38 H 0.533539 0.184225 0.322736 0.071 Uiso 1 1 calc R . . . .
C39 C 0.7161(6) 0.1672(6) 0.3016(2) 0.044(3) Uani 1 1 d DG . . . .
O58 O 0.8064(7) 0.4329(11) 0.4926(3) 0.091(4) Uani 1 1 d D . . . .
O57 O 0.9477(7) 0.6632(8) 0.5387(3) 0.073(3) Uani 1 1 d D . . . .
C10 C 1.0533(9) 0.5724(8) 0.3794(4) 0.042(3) Uani 1 1 d D . . . .
C7 C 1.0289(9) 0.4239(7) 0.1187(4) 0.037(3) Uani 1 1 d D U . . .
C22 C 0.6758(10) 0.9270(9) 0.3791(4) 0.055(3) Uani 1 1 d D . . . .
C3 C 1.0452(6) 0.5345(4) 0.31140(14) 0.032(2) Uani 1 1 d D U . . .
C2 C 1.0258(6) 0.4160(4) 0.28704(19) 0.035(2) Uani 1 1 d G U . . .
H2 H 1.016014 0.361532 0.312904 0.042 Uiso 1 1 calc R . . . .
C1 C 1.0208(6) 0.3771(3) 0.2248(2) 0.034(2) Uani 1 1 d DG U . . .
C6 C 1.0351(6) 0.4568(4) 0.18697(14) 0.0273(19) Uani 1 1 d DG U . . .
C5 C 1.0545(5) 0.5753(4) 0.21134(18) 0.0261(19) Uani 1 1 d G U . . .
H5 H 1.064292 0.629755 0.185466 0.031 Uiso 1 1 calc R . . . .
C4 C 1.0595(6) 0.6142(3) 0.27355(19) 0.0253(19) Uani 1 1 d DG U . . .
C19 C 0.8219(9) 0.7350(9) 0.1375(4) 0.044(3) Uani 1 1 d D . . . .
O36 O 0.2638(10) 0.3609(11) 0.3930(7) 0.110(5) Uani 1 1 d D U . . .
C46 C 0.7719(9) 0.2203(9) 0.3652(4) 0.047(3) Uani 1 1 d D . . . .
O44 O 0.4227(13) -0.0573(14) 0.1296(6) 0.155(5) Uani 1 1 d D U . . .
N54 N 0.6930(11) 0.3977(10) 0.1241(6) 0.079(3) Uani 1 1 d . . . . .
H54A H 0.707415 0.331912 0.098836 0.095 Uiso 1 1 calc GR . . . .
H54B H 0.755520 0.457902 0.120949 0.095 Uiso 1 1 calc GR . . . .
H54C H 0.616087 0.414260 0.114005 0.095 Uiso 1 1 calc GR . . . .
O33 O 0.4257(15) 0.3814(13) 0.0899(4) 0.130(6) Uani 1 1 d D U . . .
C27 C 0.3419(7) 0.4424(6) 0.3102(2) 0.052(3) Uani 1 1 d D . . . .
C28 C 0.3383(7) 0.3404(5) 0.2674(4) 0.059(4) Uani 1 1 d DG . . . .
C29 C 0.3460(7) 0.3446(4) 0.2066(3) 0.063(4) Uani 1 1 d G . . . .
H29 H 0.343531 0.274962 0.177326 0.075 Uiso 1 1 calc R . . . .
C30 C 0.3573(7) 0.4508(6) 0.1886(2) 0.063(4) Uani 1 1 d DG . . . .
C25 C 0.3609(6) 0.5528(4) 0.2314(3) 0.035(2) Uani 1 1 d DG . . . .
C26 C 0.3532(7) 0.5486(5) 0.2922(2) 0.049(3) Uani 1 1 d G . . . .
H26 H 0.355626 0.618243 0.321488 0.059 Uiso 1 1 calc R . . . .
C50 C 0.7178(12) 0.5859(11) 0.3423(6) 0.068(4) Uani 1 1 d . . . . .
H50A H 0.797577 0.635130 0.334287 0.082 Uiso 1 1 calc R . . . .
H50B H 0.646020 0.626787 0.336770 0.082 Uiso 1 1 calc R . . . .
N49 N 0.7236(12) 0.5691(9) 0.4043(5) 0.076(3) Uani 1 1 d . . . . .
H49A H 0.765600 0.508998 0.406118 0.091 Uiso 1 1 calc GR . . . .
H49B H 0.643068 0.552582 0.417077 0.091 Uiso 1 1 calc GR . . . .
H49C H 0.765665 0.635095 0.428545 0.091 Uiso 1 1 calc GR . . . .
C52 C 0.6970(11) 0.4834(11) 0.2315(7) 0.067(4) Uani 1 1 d . . . . .
H52A H 0.621732 0.518762 0.224386 0.081 Uiso 1 1 calc R . . . .
H52B H 0.773810 0.538812 0.225692 0.081 Uiso 1 1 calc R . . . .
C31 C 0.3641(13) 0.4506(12) 0.1221(5) 0.079(5) Uani 1 1 d D . . . .
C51 C 0.6997(11) 0.4685(10) 0.2972(6) 0.063(4) Uani 1 1 d . . . . .
H51A H 0.770114 0.426766 0.303885 0.076 Uiso 1 1 calc R . . . .
H51B H 0.618793 0.420326 0.304807 0.076 Uiso 1 1 calc R . . . .
O70 O 0.7484(15) 0.1975(11) 0.0561(7) 0.131(5) Uani 1 1 d . . . . .
C43 C 0.5361(15) -0.0188(13) 0.1315(6) 0.109(6) Uani 1 1 d D . . . .
C34 C 0.3291(12) 0.4429(12) 0.3776(5) 0.078(4) Uani 1 1 d D U . . .
C53 C 0.6927(12) 0.3796(11) 0.1872(7) 0.069(4) Uani 1 1 d . . . . .
H53A H 0.614849 0.324626 0.192061 0.082 Uiso 1 1 calc R . . . .
H53B H 0.767092 0.343159 0.194467 0.082 Uiso 1 1 calc R . . . .
O45 O 0.6105(12) -0.0211(14) 0.0905(6) 0.155(5) Uani 1 1 d D U . . .
O35 O 0.396(2) 0.5234(12) 0.4119(5) 0.209(11) Uani 1 1 d D U . . .
O2 O 0.7738(12) 0.7823(10) 0.4830(5) 0.101(4) Uani 1 1 d . . . . .
O14 O 0.5367(11) 0.6519(14) 0.0279(6) 0.123(5) Uani 1 1 d . . . . .
O6 O 0.3158(16) 0.0113(11) 0.3873(8) 0.139(5) Uani 1 1 d . . . . .
O4 O 0.4500(12) 0.2255(16) 0.4417(7) 0.151(7) Uani 1 1 d . . . . .
O10 O 0.6888(15) 0.2619(13) -0.0644(9) 0.157(7) Uani 1 1 d . . . . .
O5 O 0.5357(14) 0.4571(15) 0.4584(6) 0.055(4) Uani 0.5 1 d . . . A -1
O7 O 0.4253(17) 0.9356(16) 0.4931(7) 0.070(5) Uani 0.5 1 d . . . B -1
O1B O 0.4431(16) 0.7748(14) 0.4527(7) 0.050(4) Uani 0.5 1 d . . . C -1
O1A O 0.498(3) 0.7136(18) 0.4188(11) 0.094(7) Uani 0.5 1 d . . . C 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
Co56 O60 2.109(6) . ?
Co56 O60 2.109(6) 2_765 ?
Co56 O9 2.081(6) 2_765 ?
Co56 O9 2.081(6) . ?
Co56 O59 2.109(6) . ?
Co56 O59 2.109(6) 2_765 ?
Co55 O11 2.107(6) 2_766 ?
Co55 O11 2.107(6) . ?
Co55 O58 2.077(6) 2_766 ?
Co55 O58 2.077(6) . ?
Co55 O57 2.131(9) 2_766 ?
Co55 O57 2.131(9) . ?
S4A S5A 2.046(3) . ?
S4A C16 1.813(4) . ?
S2A S3A 2.051(3) . ?
S2A C4 1.802(4) . ?
S3A C13 1.807(4) . ?
S8A S1A 2.059(3) . ?
S8A C40 1.819(5) . ?
S1A C1 1.817(4) . ?
S5A C25 1.819(5) . ?
S6A S7A 2.066(7) . ?
S6A C28 1.809(5) . ?
S7A C37 1.815(6) . ?
O9 C7 1.248(9) . ?
O8 C7 1.242(9) . ?
O20 C19 1.253(9) . ?
O24 C22 1.241(11) . ?
O32 C31 1.239(11) . ?
O47 C46 1.260(10) . ?
O11 C10 1.253(10) . ?
O21 C19 1.237(10) . ?
O48 C46 1.264(10) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C22 1.534(10) . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 C19 1.516(9) . ?
O23 C22 1.253(10) . ?
O12 C10 1.215(10) . ?
C40 C41 1.3900 . ?
C40 C39 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 C37 1.3900 . ?
C42 C43 1.524(12) . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 C46 1.525(10) . ?
C10 C3 1.512(9) . ?
C7 C6 1.516(8) . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
O36 C34 1.215(12) . ?
O44 C43 1.217(12) . ?
N54 H54A 0.9100 . ?
N54 H54B 0.9100 . ?
N54 H54C 0.9100 . ?
N54 C53 1.484(18) . ?
O33 C31 1.260(11) . ?
C27 C28 1.3900 . ?
C27 C26 1.3900 . ?
C27 C34 1.531(11) . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 C25 1.3900 . ?
C30 C31 1.506(11) . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 N49 1.458(18) . ?
C50 C51 1.542(18) . ?
N49 H49A 0.9100 . ?
N49 H49B 0.9100 . ?
N49 H49C 0.9100 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.53(2) . ?
C52 C53 1.42(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C43 O45 1.225(12) . ?
C34 O35 1.224(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O1B O1A 1.18(3) . ?

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
O60 Co56 O60 180.0 . 2_765 ?
O9 Co56 O60 86.3(2) . 2_765 ?
O9 Co56 O60 86.3(2) 2_765 . ?
O9 Co56 O60 93.7(2) 2_765 2_765 ?
O9 Co56 O60 93.7(2) . . ?
O9 Co56 O9 180.0 2_765 . ?
O9 Co56 O59 88.0(2) . . ?
O9 Co56 O59 88.0(2) 2_765 2_765 ?
O9 Co56 O59 92.0(2) 2_765 . ?
O9 Co56 O59 92.0(2) . 2_765 ?
O59 Co56 O60 91.2(3) 2_765 2_765 ?
O59 Co56 O60 91.2(3) . . ?
O59 Co56 O60 88.8(3) . 2_765 ?
O59 Co56 O60 88.8(3) 2_765 . ?
O59 Co56 O59 180.0 . 2_765 ?
O11 Co55 O11 180.0 2_766 . ?
O11 Co55 O57 97.7(4) 2_766 2_766 ?
O11 Co55 O57 82.3(4) 2_766 . ?
O11 Co55 O57 82.3(4) . 2_766 ?
O11 Co55 O57 97.7(4) . . ?
O58 Co55 O11 93.9(3) . 2_766 ?
O58 Co55 O11 86.1(3) . . ?
O58 Co55 O11 93.9(3) 2_766 . ?
O58 Co55 O11 86.1(3) 2_766 2_766 ?
O58 Co55 O58 180.0 . 2_766 ?
O58 Co55 O57 93.2(4) . 2_766 ?
O58 Co55 O57 86.8(4) 2_766 2_766 ?
O58 Co55 O57 93.2(4) 2_766 . ?
O58 Co55 O57 86.8(4) . . ?
O57 Co55 O57 180.0 2_766 . ?
C16 S4A S5A 103.8(2) . . ?
C4 S2A S3A 103.14(19) . . ?
C13 S3A S2A 100.5(2) . . ?
C40 S8A S1A 100.8(3) . . ?
C1 S1A S8A 102.8(2) . . ?
C25 S5A S4A 103.7(2) . . ?
C28 S6A S7A 103.1(4) . . ?
C37 S7A S6A 104.9(3) . . ?
C7 O9 Co56 129.1(5) . . ?
C10 O11 Co55 128.8(6) . . ?
C14 C13 S3A 116.9(3) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 S3A 123.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C22 115.7(5) . . ?
C16 C15 C22 124.3(5) . . ?
C15 C16 S4A 120.3(3) . . ?
C15 C16 C17 120.0 . . ?
C17 C16 S4A 119.7(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C19 124.3(5) . . ?
C17 C18 C13 120.0 . . ?
C17 C18 C19 115.6(5) . . ?
C41 C40 S8A 115.8(4) . . ?
C41 C40 C39 120.0 . . ?
C39 C40 S8A 124.0(4) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 122.5(8) . . ?
C37 C42 C41 120.0 . . ?
C37 C42 C43 117.2(8) . . ?
C42 C37 S7A 121.2(5) . . ?
C38 C37 S7A 118.7(5) . . ?
C38 C37 C42 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C46 121.5(6) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C46 118.3(6) . . ?
O11 C10 C3 117.2(7) . . ?
O12 C10 O11 126.0(8) . . ?
O12 C10 C3 116.6(7) . . ?
O9 C7 C6 115.6(7) . . ?
O8 C7 O9 125.7(7) . . ?
O8 C7 C6 118.7(7) . . ?
O24 C22 C15 116.1(8) . . ?
O24 C22 O23 124.5(9) . . ?
O23 C22 C15 119.4(9) . . ?
C2 C3 C10 117.9(5) . . ?
C2 C3 C4 120.0 . . ?
C4 C3 C10 122.0(5) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 S1A 121.7(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 S1A 118.0(3) . . ?
C1 C6 C7 124.4(4) . . ?
C5 C6 C7 115.6(4) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 S2A 118.2(3) . . ?
C5 C4 S2A 121.6(3) . . ?
C5 C4 C3 120.0 . . ?
O20 C19 C18 117.9(7) . . ?
O21 C19 O20 123.8(9) . . ?
O21 C19 C18 118.2(7) . . ?
O47 C46 O48 123.0(9) . . ?
O47 C46 C39 115.3(8) . . ?
O48 C46 C39 121.4(9) . . ?
H54A N54 H54B 109.5 . . ?
H54A N54 H54C 109.5 . . ?
H54B N54 H54C 109.5 . . ?
C53 N54 H54A 109.5 . . ?
C53 N54 H54B 109.5 . . ?
C53 N54 H54C 109.5 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C34 122.4(7) . . ?
C26 C27 C34 117.6(7) . . ?
C27 C28 S6A 117.1(5) . . ?
C29 C28 S6A 122.5(5) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 117.9(7) . . ?
C25 C30 C31 122.1(7) . . ?
C30 C25 S5A 120.5(4) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 S5A 119.4(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
H50A C50 H50B 108.0 . . ?
N49 C50 H50A 109.4 . . ?
N49 C50 H50B 109.4 . . ?
N49 C50 C51 111.0(11) . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 N49 H49A 109.5 . . ?
C50 N49 H49B 109.5 . . ?
C50 N49 H49C 109.5 . . ?
H49A N49 H49B 109.5 . . ?
H49A N49 H49C 109.5 . . ?
H49B N49 H49C 109.5 . . ?
H52A C52 H52B 107.5 . . ?
C51 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
C53 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
C53 C52 C51 115.5(11) . . ?
O32 C31 O33 123.8(10) . . ?
O32 C31 C30 117.1(10) . . ?
O33 C31 C30 119.0(9) . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C52 C51 C50 112.3(11) . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
O44 C43 C42 121.4(12) . . ?
O44 C43 O45 129.3(13) . . ?
O45 C43 C42 109.1(12) . . ?
O36 C34 C27 119.1(13) . . ?
O36 C34 O35 124.8(13) . . ?
O35 C34 C27 115.8(10) . . ?
N54 C53 H53A 108.7 . . ?
N54 C53 H53B 108.7 . . ?
C52 C53 N54 114.1(11) . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?

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
Co56 O9 C7 O8 -8.2(15) . . . . ?
Co56 O9 C7 C6 173.7(5) . . . . ?
Co55 O11 C10 O12 -17.1(19) . . . . ?
Co55 O11 C10 C3 158.9(7) . . . . ?
S4A S5A C25 C30 -154.9(4) . . . . ?
S4A S5A C25 C26 28.4(4) . . . . ?
S4A C16 C17 C18 -178.2(4) . . . . ?
S2A S3A C13 C14 54.8(3) . . . . ?
S2A S3A C13 C18 -124.2(3) . . . . ?
S3A S2A C4 C3 -161.6(3) . . . . ?
S3A S2A C4 C5 22.9(4) . . . . ?
S3A C13 C14 C15 -179.0(4) . . . . ?
S3A C13 C18 C17 179.0(4) . . . . ?
S3A C13 C18 C19 -3.4(7) . . . . ?
S8A S1A C1 C2 14.4(4) . . . . ?
S8A S1A C1 C6 -171.8(3) . . . . ?
S8A C40 C41 C42 -176.0(5) . . . . ?
S8A C40 C39 C38 175.7(6) . . . . ?
S8A C40 C39 C46 -9.9(7) . . . . ?
S1A S8A C40 C41 53.8(4) . . . . ?
S1A S8A C40 C39 -122.0(4) . . . . ?
S1A C1 C6 C7 7.3(6) . . . . ?
S1A C1 C6 C5 -173.9(4) . . . . ?
S5A S4A C16 C15 -164.8(3) . . . . ?
S5A S4A C16 C17 13.4(4) . . . . ?
S5A C25 C26 C27 176.7(5) . . . . ?
S6A S7A C37 C42 -163.2(4) . . . . ?
S6A S7A C37 C38 14.9(5) . . . . ?
S6A C28 C29 C30 172.5(5) . . . . ?
S7A S6A C28 C27 -164.6(3) . . . . ?
S7A S6A C28 C29 22.7(4) . . . . ?
S7A C37 C38 C39 -178.1(5) . . . . ?
O9 C7 C6 C1 157.7(6) . . . . ?
O9 C7 C6 C5 -21.2(10) . . . . ?
O8 C7 C6 C1 -20.5(11) . . . . ?
O8 C7 C6 C5 160.6(8) . . . . ?
O11 C10 C3 C2 -37.2(11) . . . . ?
O11 C10 C3 C4 144.4(8) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C22 179.4(7) . . . . ?
C13 C18 C19 O20 -34.7(12) . . . . ?
C13 C18 C19 O21 144.2(8) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C13 C18 C19 177.6(7) . . . . ?
C14 C15 C16 S4A 178.2(4) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C22 O24 169.5(7) . . . . ?
C14 C15 C22 O23 -12.5(11) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C22 O24 -11.1(11) . . . . ?
C16 C15 C22 O23 166.9(7) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C16 C17 C18 C19 -177.8(7) . . . . ?
C17 C18 C19 O20 143.0(8) . . . . ?
C17 C18 C19 O21 -38.1(11) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
O12 C10 C3 C2 139.2(9) . . . . ?
O12 C10 C3 C4 -39.2(12) . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C40 C41 C42 C43 -173.5(9) . . . . ?
C40 C39 C46 O47 164.6(7) . . . . ?
C40 C39 C46 O48 -21.7(11) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C40 C39 C46 174.4(7) . . . . ?
C41 C42 C37 S7A 178.0(5) . . . . ?
C41 C42 C37 C38 0.0 . . . . ?
C41 C42 C43 O44 158.4(13) . . . . ?
C41 C42 C43 O45 -26.6(16) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C37 C42 C43 O44 -15.3(17) . . . . ?
C37 C42 C43 O45 159.8(12) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C46 -174.6(7) . . . . ?
C38 C39 C46 O47 -21.0(10) . . . . ?
C38 C39 C46 O48 152.8(8) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C10 C3 C2 C1 -178.5(6) . . . . ?
C10 C3 C4 S2A 2.8(6) . . . . ?
C10 C3 C4 C5 178.4(7) . . . . ?
C7 C6 C5 C4 178.9(6) . . . . ?
C22 C15 C16 S4A -1.2(7) . . . . ?
C22 C15 C16 C17 -179.4(7) . . . . ?
C3 C2 C1 S1A 173.7(5) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C2 C3 C4 S2A -175.6(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C1 C6 C7 -178.8(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 S2A 175.4(4) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C34 O36 -31.8(14) . . . . ?
C28 C27 C34 O35 142.2(14) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C30 C31 -179.4(8) . . . . ?
C29 C30 C25 S5A -176.7(5) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C30 C31 O32 143.9(10) . . . . ?
C29 C30 C31 O33 -38.2(17) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C30 C31 O32 -35.5(15) . . . . ?
C25 C30 C31 O33 142.3(13) . . . . ?
C26 C27 C28 S6A -172.9(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C34 O36 146.1(10) . . . . ?
C26 C27 C34 O35 -39.9(15) . . . . ?
N49 C50 C51 C52 -178.4(10) . . . . ?
C31 C30 C25 S5A 2.7(8) . . . . ?
C31 C30 C25 C26 179.4(8) . . . . ?
C51 C52 C53 N54 -178.8(10) . . . . ?
C43 C42 C37 S7A -8.2(8) . . . . ?
C43 C42 C37 C38 173.8(8) . . . . ?
C34 C27 C28 S6A 4.9(8) . . . . ?
C34 C27 C28 C29 177.8(8) . . . . ?
C34 C27 C26 C25 -177.9(8) . . . . ?
C53 C52 C51 C50 174.3(10) . . . . ?


_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
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_Y8
_database_code_depnum_ccdc_archive 'CCDC 2003509'
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C192 H96 O64 S16'
_chemical_formula_sum            'C192 H96 O64 S16'
_chemical_formula_weight         3939.64
_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 0.0080 0.0030 '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 0.0230 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1980 0.2320 '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      hexagonal
_space_group_IT_number           177
_space_group_name_H-M_alt        'P 6 2 2'
_space_group_name_Hall           'P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'

_cell_length_a                   49.4947(7)
_cell_length_b                   49.4947(7)
_cell_length_c                   35.6973(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     75733(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    23079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1270
_cell_measurement_theta_min      1.5680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08555
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    0.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Hexagonal plates'
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            251908
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.343
_diffrn_reflns_theta_max         26.343
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Dectris Pilatus 6M'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.97625
_diffrn_source                   'PetraIII DESY'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6265
_reflns_number_total             19896
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       MxCube
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         19896
_refine_ls_number_restraints     1035
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1083
_refine_ls_restrained_S_all      0.966
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.3616
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S2-C4 = S1-C1
 1.83 with sigma of 0.005
 C9-C8 = C18-C17
 1.57 with sigma of 0.005
 C14-C13 = C23-C22
 1.34 with sigma of 0.005
 C13-C12 = C15-C14 = C22-C21 = C24-C23
 1.34 with sigma of 0.005
 C56-C62 = C81-C85
 2.11 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C9-C10 \\sim C10-C5 \\sim C7-C11 \\sim C11-C10 \\sim
C2-C16 \\sim C16-C17 \\sim C18-
 C19 \\sim C19-C3 \\sim C16-C20 \\sim C20-C19
 with sigma of 0.01
 C8-C13 \\sim C9-C14 \\sim C17-C22 \\sim C18-C23
 with sigma of 0.02
 C8-C9 \\sim C17-C18
 with sigma of 0.02
 C12-C13 \\sim C14-C15 \\sim C21-C22 \\sim C23-C24
 with sigma of 0.01
 C12-O1 \\sim C12-O2 \\sim C15-O3 \\sim C15-O4 \\sim C21-O7 \\sim C21-O8 \\sim
C24-O5 \\sim C24-O6
 with sigma of 0.01
 O1-O2 \\sim O3-O4 \\sim O5-O6 \\sim O7-O8
 with sigma of 0.01
 S3-S2 \\sim S6-S7
 with sigma of 0.01
 C2-C17 \\sim C3-C18 \\sim C5-C9 \\sim C6-C8
 with sigma of 0.01
 C8-C14 \\sim C9-C13 \\sim C17-C23 \\sim C18-C22
 with sigma of 0.02
 C2-C20 \\sim C3-C20 \\sim C5-C11 \\sim C6-C11
 with sigma of 0.01
 C8-C11 \\sim C9-C11 \\sim C17-C20 \\sim C18-C20
 with sigma of 0.02
 C11-C20 \\sim C35-C44 \\sim C59-C68 \\sim C83-C92
 with sigma of 0.01
 C7-C10 \\sim C16-C19
 with sigma of 0.01
 C12-C15 \\sim C21-C24
 with sigma of 0.01
 O2-O3 \\sim O6-O7
 with sigma of 0.01
 C14-C13 \\sim C23-C22
 with sigma of 0.02
3. Restrained planarity
 S1, C1, C4, S2
 with sigma of 0.1
 C1, C2, C3, C4, C5, C6, C7, C10, C16, C19
 with sigma of 0.1
 C8, C9, C14, C13, C12, O2, O1, C15, O4, O3
 with sigma of 0.1
 C18, C17, C22, C23, C24, O5, O6, C21, O7, O8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C76 \\sim C77 \\sim C78 \\sim C73 \\sim C74 \\sim C75: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C33 \\sim C32: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C1: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C31) = Uanis(C34)
Uanis(C64) = Uanis(C49) = Uanis(C50) = Uanis(C51) = Uanis(C52) = Uanis(C53) =
Uanis(C54)
Uanis(C58) = Uanis(C55)
Uanis(O22) = Uanis(O19)
Uanis(O18) = Uanis(O23)
Uanis(C18) = Uanis(C19) = Uanis(C17) = Uanis(C16)
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C7)
Uanis(C82) = Uanis(C79)
Uanis(C90) = Uanis(C89)
Uanis(C16) = Uanis(C20)
Uanis(C68) = Uanis(C59)
5. Same fragment restrains
{S1, S2, O1, O2, O3, O4, O5, O6, O7, O8, C1, C2, C3, C4, C5, C6, C7, C8, C9,
C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24}
sigma for 1-2: 0.02, 1-3: 0.04
as
{S3, S4, O9, O10, O11, O12, O13, O14, O15, O16, C25, C26, C27, C28, C29, C30,
C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46,
C47, C48}
{S1, S2, O1, O2, O3, O4, O5, O6, O7, O8, C1, C2, C3, C4, C5, C6, C7, C8, C9,
C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24}
sigma for 1-2: 0.02, 1-3: 0.04
as
{S5, S6, O17, O18, O19, O20, O21, O22, O23, O24, C49, C50, C51, C52, C53, C54,
C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70,
C71, C72}
{S1, S2, O1, O2, O3, O4, O5, O6, O7, O8, C1, C2, C3, C4, C5, C6, C7, C8, C9,
C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24}
sigma for 1-2: 0.02, 1-3: 0.04
as
{S7, S8, O25, O26, O27, O28, O29, O30, O31, O32, C73, C74, C75, C76, C77, C78,
C79, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92, C93, C94,
C95, C96}
6. Others
 Uiso(C12)=Uiso(C15)=Uiso(C21)=Uiso(C24)=Uiso(C36)=Uiso(C39)=Uiso(C45)=
 Uiso(C48)=Uiso(C60)=Uiso(C63)=Uiso(C69)=Uiso(C72)=Uiso(C84)=Uiso(C87)=
 Uiso(C93)=Uiso(C96)=FVAR(1)
 Fixed Uiso: C32(0.28) C37(0.32) C46(0.32) C56(0.28) C61(0.28) C71(0.32)
 C94(0.31)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18), C19(H19),
 C31(H31), C32(H32), C33(H33), C34(H34), C40(H40), C41(H41), C42(H42), C43(H43),
  C55(H55), C56(H56), C57(H57), C58(H58), C64(H64), C65(H65), C66(H66),
 C67(H67), C79(H79), C80(H80), C81(H81), C82(H82), C88(H88), C89(H89), C90(H90),
  C91(H91)
7.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B), C35(H35A,H35B), C44(H44A,H44B), C59(H59A,
 H59B), C68(H68A,H68B), C83(H83A,H83B), C92(H92A,H92B)
7.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C25(C26,C27,C28,C29,C30), C49(C50,C51,C52,C53,C54),
 C73(C74,C75,C76,C77,C78)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S -0.46108(13) -0.47340(14) -0.97798(11) 0.301(3) Uani 1 1 d D . . . .
S2 S -0.31874(15) -0.43059(18) -1.01852(14) 0.365(4) Uani 1 1 d D . . . .
O1 O -0.4983(3) -0.5433(4) -1.1111(3) 0.348(7) Uani 1 1 d D . . . .
O2 O -0.4712(3) -0.5518(3) -1.1553(3) 0.389(9) Uani 1 1 d D . . . .
O3 O -0.4161(3) -0.5355(3) -1.1728(3) 0.318(6) Uani 1 1 d D . . . .
O4 O -0.3679(3) -0.4994(4) -1.1559(3) 0.390(8) Uani 1 1 d D . . . .
O5 O -0.2904(4) -0.3162(6) -0.9228(5) 0.554(17) Uani 1 1 d D . . . .
O6 O -0.3254(4) -0.3107(6) -0.8893(4) 0.71(3) Uani 1 1 d D . . . .
O7 O -0.3831(4) -0.3372(4) -0.8764(6) 0.527(15) Uani 1 1 d D . . . .
O8 O -0.4270(4) -0.3737(5) -0.9033(5) 0.546(16) Uani 1 1 d D . . . .
C1 C -0.42124(15) -0.4657(3) -0.9853(3) 0.392(13) Uani 1 1 d D U . . .
C2 C -0.3976(2) -0.4422(2) -0.9640(3) 0.357(12) Uani 1 1 d DG U . . .
C3 C -0.36655(18) -0.4313(2) -0.9733(3) 0.395(13) Uani 1 1 d DG U . . .
C4 C -0.35916(16) -0.4438(2) -1.0039(3) 0.358(11) Uani 1 1 d DG U . . .
C5 C -0.3828(2) -0.4672(3) -1.0251(2) 0.347(12) Uani 1 1 d DG U . . .
C6 C -0.41384(19) -0.4782(3) -1.0158(3) 0.350(11) Uani 1 1 d DG U . . .
C7 C -0.4338(3) -0.5071(3) -1.0392(3) 0.343(6) Uani 1 1 d D . . . .
H7 H -0.454972 -0.521787 -1.028951 0.412 Uiso 1 1 calc R . . . .
C8 C -0.4331(3) -0.4943(4) -1.0787(3) 0.343(6) Uani 1 1 d D . . . .
H8 H -0.440571 -0.478982 -1.080608 0.412 Uiso 1 1 calc R . . . .
C9 C -0.3982(3) -0.4817(3) -1.0898(3) 0.343(6) Uani 1 1 d D . . . .
H9 H -0.386863 -0.459296 -1.097508 0.412 Uiso 1 1 calc R . . . .
C10 C -0.3841(3) -0.4890(3) -1.0556(3) 0.343(6) Uani 1 1 d D . . . .
H10 H -0.364169 -0.488989 -1.060347 0.412 Uiso 1 1 calc R . . . .
C11 C -0.4118(3) -0.5203(3) -1.0425(3) 0.334(12) Uani 1 1 d D . . . .
H11A H -0.418614 -0.536963 -1.061584 0.400 Uiso 1 1 calc R . . . .
H11B H -0.407931 -0.527423 -1.018267 0.400 Uiso 1 1 calc R . . . .
C12 C -0.4707(3) -0.5360(5) -1.1250(5) 0.306(3) Uiso 1 1 d D . . . .
C13 C -0.4410(3) -0.5169(4) -1.1129(4) 0.264(9) Uani 1 1 d D . . . .
C14 C -0.4111(3) -0.5047(3) -1.1225(3) 0.289(10) Uani 1 1 d D . . . .
C15 C -0.3978(3) -0.5126(5) -1.1503(5) 0.306(3) Uiso 1 1 d D . . . .
C16 C -0.3967(3) -0.4214(3) -0.9325(3) 0.349(5) Uani 1 1 d D . . . .
H16 H -0.416175 -0.429629 -0.917162 0.419 Uiso 1 1 calc R . . . .
C17 C -0.3858(3) -0.3898(3) -0.9517(4) 0.349(5) Uani 1 1 d D . . . .
H17 H -0.398659 -0.389749 -0.973319 0.419 Uiso 1 1 calc R . . . .
C18 C -0.3502(4) -0.3770(3) -0.9597(4) 0.349(5) Uani 1 1 d D . . . .
H18 H -0.342883 -0.369370 -0.985759 0.419 Uiso 1 1 calc R . . . .
C19 C -0.3470(3) -0.4045(3) -0.9467(4) 0.349(5) Uani 1 1 d D . . . .
H19 H -0.325092 -0.399914 -0.943086 0.419 Uiso 1 1 calc R . . . .
C20 C -0.3675(3) -0.4160(3) -0.9116(3) 0.349(5) Uani 1 1 d D . . . .
H20A H -0.360849 -0.399802 -0.891869 0.419 Uiso 1 1 calc R . . . .
H20B H -0.369385 -0.435378 -0.901147 0.419 Uiso 1 1 calc R . . . .
C21 C -0.3962(4) -0.3586(5) -0.9035(5) 0.306(3) Uiso 1 1 d D . . . .
C22 C -0.3752(4) -0.3628(4) -0.9236(4) 0.56(3) Uani 1 1 d D . . . .
C23 C -0.3446(4) -0.3515(3) -0.9299(6) 0.423(19) Uani 1 1 d D . . . .
C24 C -0.3199(3) -0.3247(4) -0.9174(5) 0.306(3) Uiso 1 1 d D . . . .
S3 S -0.30618(19) -0.4519(2) -0.97564(15) 0.392(4) Uani 1 1 d D . . . .
S4 S -0.37426(18) -0.5958(2) -0.97567(13) 0.385(5) Uani 1 1 d D . . . .
O9 O -0.3414(4) -0.4545(4) -0.8336(3) 0.383(8) Uani 1 1 d D . . . .
O10 O -0.3783(4) -0.4970(5) -0.7968(3) 0.422(11) Uani 1 1 d D . . . .
O11 O -0.4135(4) -0.5947(4) -0.8301(3) 0.385(8) Uani 1 1 d D . . . .
O12 O -0.4045(4) -0.5556(5) -0.7931(3) 0.417(11) Uani 1 1 d D . . . .
O13 O -0.2889(4) -0.5903(4) -1.0743(4) 0.361(7) Uani 1 1 d D . . . .
O14 O -0.2470(4) -0.5505(5) -1.1024(4) 0.400(10) Uani 1 1 d D . . . .
O15 O -0.2153(5) -0.4516(5) -1.0783(4) 0.474(12) Uani 1 1 d D . . . .
O16 O -0.2165(4) -0.4930(4) -1.1069(3) 0.423(10) Uani 1 1 d D . . . .
C25 C -0.3302(3) -0.4933(3) -0.9816(4) 0.389(12) Uani 1 1 d D U . . .
C26 C -0.3255(3) -0.5080(3) -1.0120(4) 0.376(12) Uani 1 1 d DG U . . .
C27 C -0.3433(3) -0.5402(4) -1.0157(3) 0.343(11) Uani 1 1 d DG U . . .
C28 C -0.3658(3) -0.5577(3) -0.9890(4) 0.348(10) Uani 1 1 d DG U . . .
C29 C -0.3705(3) -0.5430(3) -0.9587(3) 0.343(10) Uani 1 1 d DG U . . .
C30 C -0.3527(3) -0.5108(3) -0.9549(3) 0.367(12) Uani 1 1 d DG U . . .
C31 C -0.3646(5) -0.4989(5) -0.9237(4) 0.338(10) Uani 1 1 d D . . . .
H31 H -0.359653 -0.476692 -0.924887 0.406 Uiso 1 1 calc R . . . .
C32 C -0.3490(3) -0.5090(3) -0.8894(4) 0.280 Uiso 1 1 d D U . . .
H32 H -0.326076 -0.501032 -0.889618 0.336 Uiso 1 1 calc R . . . .
C33 C -0.3718(4) -0.5445(3) -0.8914(4) 0.279(7) Uiso 1 1 d D U . . .
H33 H -0.359454 -0.555460 -0.892474 0.335 Uiso 1 1 calc R . . . .
C34 C -0.3926(4) -0.5530(4) -0.9265(3) 0.338(10) Uani 1 1 d D . . . .
H34 H -0.411740 -0.574081 -0.927571 0.406 Uiso 1 1 calc R . . . .
C35 C -0.3967(4) -0.5228(5) -0.9252(4) 0.325(10) Uani 1 1 d D . . . .
H35A H -0.407193 -0.521082 -0.947999 0.390 Uiso 1 1 calc R . . . .
H35B H -0.408334 -0.522672 -0.902720 0.390 Uiso 1 1 calc R . . . .
C36 C -0.3588(5) -0.4840(5) -0.8263(7) 0.306(3) Uiso 1 1 d D . . . .
C37 C -0.3657(5) -0.5112(5) -0.8510(5) 0.320 Uiso 1 1 d D . . . .
C38 C -0.3805(5) -0.5427(4) -0.8495(5) 0.315(9) Uiso 1 1 d D . . . .
C39 C -0.3990(6) -0.5642(5) -0.8250(6) 0.306(3) Uiso 1 1 d D . . . .
C40 C -0.3037(4) -0.4943(5) -1.0468(5) 0.307(10) Uani 1 1 d D . . . .
H40 H -0.295914 -0.472056 -1.053967 0.369 Uiso 1 1 calc R . . . .
C41 C -0.2789(3) -0.5046(3) -1.0333(4) 0.254(6) Uiso 1 1 d D . . . .
H41 H -0.269031 -0.495941 -1.008410 0.304 Uiso 1 1 calc R . . . .
C42 C -0.2974(4) -0.5407(4) -1.0353(5) 0.330(10) Uiso 1 1 d D . . . .
H42 H -0.297823 -0.550764 -1.010896 0.396 Uiso 1 1 calc R . . . .
C43 C -0.3276(5) -0.5472(5) -1.0471(5) 0.43(2) Uani 1 1 d D . . . .
H43 H -0.340599 -0.568543 -1.057908 0.512 Uiso 1 1 calc R . . . .
C44 C -0.3211(5) -0.5199(5) -1.0757(4) 0.332(11) Uani 1 1 d D . . . .
H44A H -0.307810 -0.518705 -1.097094 0.398 Uiso 1 1 calc R . . . .
H44B H -0.340437 -0.520785 -1.084822 0.398 Uiso 1 1 calc R . . . .
C45 C -0.2300(5) -0.4825(4) -1.0840(7) 0.306(3) Uiso 1 1 d D . . . .
C46 C -0.2566(4) -0.5062(4) -1.0630(5) 0.320 Uiso 1 1 d D . . . .
C47 C -0.2707(3) -0.5368(4) -1.0615(4) 0.247(6) Uiso 1 1 d D . . . .
C48 C -0.2707(6) -0.5624(5) -1.0793(8) 0.306(3) Uiso 1 1 d D . . . .
S5 S -0.3829(2) -0.6002(2) -0.52464(12) 0.446(6) Uani 1 1 d D . . . .
S6 S -0.30906(17) -0.4538(2) -0.52226(14) 0.444(6) Uani 1 1 d D . . . .
O17 O -0.2958(4) -0.6006(4) -0.4241(4) 0.412(9) Uani 1 1 d D . . . .
O18 O -0.2497(5) -0.5586(6) -0.4010(3) 0.433(8) Uani 1 1 d D . . . .
O19 O -0.2198(4) -0.4996(6) -0.3991(3) 0.427(8) Uani 1 1 d D . . . .
O20 O -0.2209(3) -0.4622(4) -0.4282(3) 0.388(9) Uani 1 1 d D . . . .
O21 O -0.3496(3) -0.4616(4) -0.6674(3) 0.357(7) Uani 1 1 d D . . . .
O22 O -0.3802(4) -0.5046(5) -0.7075(3) 0.427(8) Uani 1 1 d D . . . .
O23 O -0.3978(4) -0.5568(5) -0.7116(3) 0.433(8) Uani 1 1 d D . . . .
O24 O -0.4068(5) -0.5960(4) -0.6728(3) 0.404(9) Uani 1 1 d D . . . .
C49 C -0.3658(3) -0.5595(2) -0.5175(4) 0.419(8) Uani 1 1 d D . . . .
C50 C -0.3729(2) -0.5441(3) -0.5450(3) 0.419(8) Uani 1 1 d DG . . . .
C51 C -0.3586(3) -0.5118(4) -0.5446(3) 0.419(8) Uani 1 1 d DG . . . .
C52 C -0.3372(3) -0.4948(2) -0.5167(4) 0.419(8) Uani 1 1 d DG . . . .
C53 C -0.3301(3) -0.5101(4) -0.4892(3) 0.419(8) Uani 1 1 d DG . . . .
C54 C -0.3444(3) -0.5425(4) -0.4896(3) 0.419(8) Uani 1 1 d DG . . . .
C55 C -0.3340(5) -0.5536(5) -0.4543(4) 0.400(13) Uani 1 1 d D . . . .
H55 H -0.349409 -0.575071 -0.445553 0.480 Uiso 1 1 calc R . . . .
C56 C -0.3018(3) -0.5496(3) -0.4680(4) 0.280 Uiso 1 1 d D . . . .
H56 H -0.301107 -0.559393 -0.492173 0.336 Uiso 1 1 calc R . . . .
C57 C -0.2850(3) -0.5136(3) -0.4653(4) 0.278(7) Uiso 1 1 d D . . . .
H57 H -0.274236 -0.504782 -0.489743 0.333 Uiso 1 1 calc R . . . .
C58 C -0.3070(5) -0.5007(5) -0.4574(5) 0.400(13) Uani 1 1 d D . . . .
H58 H -0.297288 -0.478661 -0.448443 0.480 Uiso 1 1 calc R . . . .
C59 C -0.3295(5) -0.5280(6) -0.4279(4) 0.454(14) Uani 1 1 d D . . . .
H59A H -0.318617 -0.527705 -0.404479 0.544 Uiso 1 1 calc R . . . .
H59B H -0.349052 -0.528025 -0.422244 0.544 Uiso 1 1 calc R . . . .
C60 C -0.2742(5) -0.5721(4) -0.4227(8) 0.306(3) Uiso 1 1 d D . . . .
C61 C -0.2789(4) -0.5465(4) -0.4355(5) 0.280 Uiso 1 1 d D . . . .
C62 C -0.2617(4) -0.5153(4) -0.4391(4) 0.258(6) Uiso 1 1 d D . . . .
C63 C -0.2349(5) -0.4915(4) -0.4228(7) 0.306(3) Uiso 1 1 d D . . . .
C64 C -0.3936(4) -0.5556(5) -0.5804(4) 0.419(8) Uani 1 1 d D . . . .
H64 H -0.410230 -0.577903 -0.583166 0.503 Uiso 1 1 calc R . . . .
C65 C -0.3667(4) -0.5395(4) -0.6101(5) 0.314(8) Uiso 1 1 d D . . . .
H65 H -0.351555 -0.547277 -0.609259 0.376 Uiso 1 1 calc R . . . .
C66 C -0.3499(4) -0.5021(4) -0.6118(5) 0.310(8) Uiso 1 1 d D . . . .
H66 H -0.326784 -0.490113 -0.608401 0.372 Uiso 1 1 calc R . . . .
C67 C -0.3696(5) -0.5017(5) -0.5797(4) 0.431(19) Uani 1 1 d D . . . .
H67 H -0.369202 -0.481457 -0.576760 0.517 Uiso 1 1 calc R . . . .
C68 C -0.4017(5) -0.5295(6) -0.5809(4) 0.454(14) Uani 1 1 d D . . . .
H68A H -0.412970 -0.529944 -0.603957 0.544 Uiso 1 1 calc R . . . .
H68B H -0.414120 -0.530391 -0.558668 0.544 Uiso 1 1 calc R . . . .
C69 C -0.3919(5) -0.5659(4) -0.6770(6) 0.306(3) Uiso 1 1 d D . . . .
C70 C -0.3796(5) -0.5400(5) -0.6509(5) 0.337(9) Uiso 1 1 d D . . . .
C71 C -0.3621(5) -0.5090(5) -0.6516(5) 0.320 Uiso 1 1 d D . . . .
C72 C -0.3672(6) -0.4895(4) -0.6772(6) 0.306(3) Uiso 1 1 d D . . . .
S7 S -0.3212(2) -0.4314(2) -0.48001(15) 0.407(5) Uani 1 1 d D . . . .
S8 S -0.46164(17) -0.47417(17) -0.52513(12) 0.346(3) Uani 1 1 d D . . . .
O25 O -0.3636(4) -0.4911(4) -0.3508(4) 0.382(9) Uani 1 1 d D . . . .
O26 O -0.4128(5) -0.5276(4) -0.3305(4) 0.431(12) Uani 1 1 d D . . . .
O27 O -0.4675(5) -0.5456(4) -0.3420(4) 0.420(10) Uani 1 1 d D . . . .
O28 O -0.4955(5) -0.5397(5) -0.3873(3) 0.437(12) Uani 1 1 d D . . . .
O29 O -0.4066(4) -0.3549(4) -0.6111(5) 0.481(13) Uani 1 1 d D . . . .
O30 O -0.3566(4) -0.3147(5) -0.6166(7) 0.512(15) Uani 1 1 d D . . . .
O31 O -0.3053(5) -0.3048(4) -0.6005(6) 0.499(13) Uani 1 1 d D . . . .
O32 O -0.2823(4) -0.3268(5) -0.5661(6) 0.485(13) Uani 1 1 d D . . . .
C73 C -0.3608(3) -0.4478(4) -0.4967(3) 0.284(9) Uani 1 1 d D U . . .
C74 C -0.3659(3) -0.4314(3) -0.5247(3) 0.303(9) Uani 1 1 d DG U . . .
C75 C -0.3963(4) -0.4396(3) -0.5346(3) 0.357(12) Uani 1 1 d DG U . . .
C76 C -0.4214(2) -0.4641(3) -0.5165(4) 0.331(10) Uani 1 1 d DG U . . .
C77 C -0.4162(3) -0.4805(3) -0.4884(4) 0.339(10) Uani 1 1 d DG U . . .
C78 C -0.3859(4) -0.4723(3) -0.4785(3) 0.291(9) Uani 1 1 d DG U . . .
C79 C -0.3863(5) -0.4915(6) -0.4449(5) 0.358(10) Uani 1 1 d D . . . .
H79 H -0.366846 -0.492594 -0.440646 0.430 Uiso 1 1 calc R . . . .
C80 C -0.3975(5) -0.4787(4) -0.4106(5) 0.337(12) Uani 1 1 d D . . . .
H80 H -0.384940 -0.455755 -0.405729 0.404 Uiso 1 1 calc R . . . .
C81 C -0.4320(6) -0.4912(6) -0.4227(5) 0.370(13) Uani 1 1 d D . . . .
H81 H -0.439169 -0.475643 -0.420985 0.445 Uiso 1 1 calc R . . . .
C82 C -0.4363(4) -0.5068(5) -0.4625(5) 0.358(10) Uani 1 1 d D . . . .
H82 H -0.458167 -0.521438 -0.470775 0.430 Uiso 1 1 calc R . . . .
C83 C -0.4145(5) -0.5212(4) -0.4552(4) 0.296(10) Uani 1 1 d D . . . .
H83A H -0.422094 -0.536533 -0.434489 0.355 Uiso 1 1 calc R . . . .
H83B H -0.411361 -0.530689 -0.478058 0.355 Uiso 1 1 calc R . . . .
C84 C -0.3923(5) -0.5045(6) -0.3492(7) 0.306(3) Uiso 1 1 d D . . . .
C85 C -0.4108(5) -0.4989(5) -0.3769(5) 0.329(10) Uiso 1 1 d D . . . .
C86 C -0.4404(4) -0.5131(4) -0.3883(5) 0.274(7) Uiso 1 1 d D . . . .
C87 C -0.4688(5) -0.5331(6) -0.3746(6) 0.306(3) Uiso 1 1 d D . . . .
C88 C -0.3469(4) -0.4083(5) -0.5556(7) 0.329(11) Uani 1 1 d D . . . .
H88 H -0.325105 -0.403929 -0.559666 0.394 Uiso 1 1 calc R . . . .
C89 C -0.3510(5) -0.3811(5) -0.5424(5) 0.402(13) Uani 1 1 d D . . . .
H89 H -0.346161 -0.375910 -0.515321 0.482 Uiso 1 1 calc R . . . .
C90 C -0.3849(6) -0.3876(5) -0.5543(7) 0.402(13) Uani 1 1 d D . . . .
H90 H -0.397661 -0.385671 -0.533834 0.482 Uiso 1 1 calc R . . . .
C91 C -0.3953(5) -0.4197(5) -0.5673(5) 0.43(2) Uani 1 1 d D . . . .
H91 H -0.415266 -0.429112 -0.581829 0.512 Uiso 1 1 calc R . . . .
C92 C -0.3684(7) -0.4187(5) -0.5892(5) 0.401(18) Uani 1 1 d D . . . .
H92A H -0.373179 -0.439355 -0.598791 0.481 Uiso 1 1 calc R . . . .
H92B H -0.360786 -0.403115 -0.609660 0.481 Uiso 1 1 calc R . . . .
C93 C -0.3072(5) -0.3295(5) -0.5783(6) 0.306(3) Uiso 1 1 d D . . . .
C94 C -0.3385(5) -0.3517(4) -0.5685(6) 0.310 Uiso 1 1 d D . . . .
C95 C -0.3677(5) -0.3589(5) -0.5799(6) 0.364(11) Uiso 1 1 d D . . . .
C96 C -0.3768(5) -0.3435(5) -0.6059(7) 0.306(3) Uiso 1 1 d D . . . .


_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
S1 S1 1.894(8) 7_553 ?
S1 C1 1.830(5) . ?
S2 C4 1.842(5) . ?
S2 S3 2.120(7) . ?
O1 C12 1.322(9) . ?
O2 C12 1.325(9) . ?
O3 C15 1.311(9) . ?
O4 C15 1.298(9) . ?
O5 C24 1.313(9) . ?
O6 C24 1.323(10) . ?
O7 C21 1.337(9) . ?
O8 C21 1.319(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C16 1.513(9) . ?
C3 C4 1.3900 . ?
C3 C19 1.523(9) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.510(9) . ?
C6 C7 1.521(9) . ?
C7 C8 1.540(9) . ?
C7 C11 1.525(9) . ?
C8 C9 1.564(6) . ?
C8 C13 1.566(14) . ?
C9 C10 1.535(9) . ?
C9 C14 1.528(14) . ?
C10 C11 1.542(9) . ?
C12 C13 1.361(6) . ?
C13 C14 1.334(6) . ?
C14 C15 1.355(6) . ?
C16 C17 1.538(9) . ?
C16 C20 1.530(9) . ?
C17 C18 1.573(6) . ?
C17 C22 1.539(16) . ?
C18 C19 1.520(9) . ?
C18 C23 1.566(14) . ?
C19 C20 1.530(9) . ?
C21 C22 1.358(6) . ?
C22 C23 1.348(6) . ?
C23 C24 1.356(6) . ?
S3 C25 1.794(11) . ?
S4 S4 2.283(13) 10_443 ?
S4 C28 1.779(11) . ?
O9 C36 1.297(17) . ?
O10 C36 1.353(18) . ?
O11 C39 1.319(17) . ?
O12 C39 1.294(17) . ?
O13 C48 1.228(17) . ?
O14 C48 1.308(19) . ?
O15 C45 1.341(18) . ?
O16 C45 1.315(17) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C40 1.558(16) . ?
C27 C28 1.3900 . ?
C27 C43 1.497(15) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.489(15) . ?
C30 C31 1.511(15) . ?
C31 C32 1.651(15) . ?
C31 C35 1.431(17) . ?
C32 C33 1.542(14) . ?
C32 C37 1.575(14) . ?
C33 C34 1.539(15) . ?
C33 C38 1.572(14) . ?
C34 C35 1.610(16) . ?
C36 C37 1.500(16) . ?
C37 C38 1.354(15) . ?
C38 C39 1.326(17) . ?
C40 C41 1.619(15) . ?
C40 C44 1.525(17) . ?
C41 C42 1.549(15) . ?
C41 C46 1.566(14) . ?
C42 C43 1.426(18) . ?
C42 C47 1.553(14) . ?
C43 C44 1.593(18) . ?
C45 C46 1.458(16) . ?
C46 C47 1.314(14) . ?
C47 C48 1.417(17) . ?
S5 S5 1.947(12) 10_444 ?
S5 C49 1.772(12) . ?
S6 C52 1.807(11) . ?
S6 S7 2.130(8) . ?
O17 C60 1.277(16) . ?
O18 C60 1.304(18) . ?
O19 C63 1.315(18) . ?
O20 C63 1.275(17) . ?
O21 C72 1.257(16) . ?
O22 C72 1.291(17) . ?
O23 C69 1.393(17) . ?
O24 C69 1.303(17) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 C64 1.544(15) . ?
C51 C52 1.3900 . ?
C51 C67 1.545(14) . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C58 1.509(14) . ?
C54 C55 1.561(13) . ?
C55 C56 1.581(16) . ?
C55 C59 1.501(16) . ?
C56 C57 1.546(14) . ?
C56 C61 1.575(14) . ?
C57 C58 1.542(15) . ?
C57 C62 1.517(13) . ?
C58 C59 1.632(19) . ?
C60 C61 1.470(16) . ?
C61 C62 1.346(13) . ?
C62 C63 1.387(15) . ?
C64 C65 1.573(17) . ?
C64 C68 1.530(18) . ?
C65 C66 1.606(15) . ?
C65 C70 1.585(15) . ?
C66 C67 1.508(17) . ?
C66 C71 1.513(15) . ?
C67 C68 1.49(2) . ?
C69 C70 1.448(17) . ?
C70 C71 1.335(15) . ?
C71 C72 1.441(18) . ?
S7 C73 1.804(10) . ?
S8 S8 2.091(9) 7_554 ?
S8 C76 1.823(10) . ?
O25 C84 1.233(17) . ?
O26 C84 1.275(18) . ?
O27 C87 1.335(17) . ?
O28 C87 1.276(17) . ?
O29 C96 1.301(18) . ?
O30 C96 1.326(18) . ?
O31 C93 1.420(17) . ?
O32 C93 1.247(16) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 C88 1.529(16) . ?
C75 C76 1.3900 . ?
C75 C91 1.513(15) . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C82 1.498(17) . ?
C78 C79 1.525(16) . ?
C79 C80 1.603(17) . ?
C79 C83 1.481(19) . ?
C80 C81 1.556(17) . ?
C80 C85 1.488(16) . ?
C81 C82 1.578(17) . ?
C81 C86 1.549(15) . ?
C82 C83 1.586(16) . ?
C84 C85 1.469(17) . ?
C85 C86 1.333(15) . ?
C86 C87 1.341(16) . ?
C88 C89 1.531(18) . ?
C88 C92 1.511(19) . ?
C89 C90 1.601(18) . ?
C89 C94 1.570(15) . ?
C90 C91 1.48(2) . ?
C90 C95 1.536(16) . ?
C91 C92 1.522(19) . ?
C93 C94 1.423(16) . ?
C94 C95 1.369(15) . ?
C95 C96 1.410(18) . ?

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
C1 S1 S1 107.5(5) . 7_553 ?
C4 S2 S3 98.9(5) . . ?
C2 C1 S1 117.8(6) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 S1 121.0(6) . . ?
C1 C2 C16 134.4(7) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C16 105.3(7) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C19 106.6(7) . . ?
C4 C3 C19 133.2(7) . . ?
C3 C4 S2 123.0(6) . . ?
C3 C4 C5 120.0 . . ?
C5 C4 S2 117.0(6) . . ?
C4 C5 C10 134.9(7) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 104.5(7) . . ?
C1 C6 C7 131.3(7) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 107.8(7) . . ?
C6 C7 C8 104.2(9) . . ?
C6 C7 C11 100.4(8) . . ?
C11 C7 C8 103.3(9) . . ?
C7 C8 C9 100.8(8) . . ?
C13 C8 C7 118.3(12) . . ?
C13 C8 C9 85.5(6) . . ?
C10 C9 C8 104.3(8) . . ?
C14 C9 C8 85.9(6) . . ?
C14 C9 C10 120.2(9) . . ?
C5 C10 C9 105.6(9) . . ?
C5 C10 C11 101.3(8) . . ?
C9 C10 C11 101.2(9) . . ?
C7 C11 C10 93.5(9) . . ?
O1 C12 O2 115.7(11) . . ?
O1 C12 C13 132.8(15) . . ?
O2 C12 C13 111.2(13) . . ?
C12 C13 C8 122.8(13) . . ?
C14 C13 C8 92.9(8) . . ?
C14 C13 C12 143.4(15) . . ?
C13 C14 C9 95.6(8) . . ?
C13 C14 C15 130.3(15) . . ?
C15 C14 C9 133.9(13) . . ?
O3 C15 C14 118.3(12) . . ?
O4 C15 O3 117.4(11) . . ?
O4 C15 C14 124.3(12) . . ?
C2 C16 C17 103.8(9) . . ?
C2 C16 C20 100.6(8) . . ?
C17 C16 C20 102.6(10) . . ?
C16 C17 C18 104.1(8) . . ?
C16 C17 C22 112.8(10) . . ?
C22 C17 C18 86.8(7) . . ?
C19 C18 C17 100.4(9) . . ?
C19 C18 C23 117.2(13) . . ?
C23 C18 C17 84.9(7) . . ?
C3 C19 C18 106.4(9) . . ?
C3 C19 C20 100.1(8) . . ?
C20 C19 C18 103.7(10) . . ?
C19 C20 C16 93.3(9) . . ?
O7 C21 C22 113.3(14) . . ?
O8 C21 O7 114.4(11) . . ?
O8 C21 C22 131.9(15) . . ?
C21 C22 C17 121.5(15) . . ?
C23 C22 C17 94.2(8) . . ?
C23 C22 C21 144.3(17) . . ?
C22 C23 C18 94.1(8) . . ?
C22 C23 C24 128.9(15) . . ?
C24 C23 C18 136.3(14) . . ?
O5 C24 O6 115.5(11) . . ?
O5 C24 C23 125.4(15) . . ?
O6 C24 C23 116.1(15) . . ?
C25 S3 S2 106.8(7) . . ?
C28 S4 S4 102.5(5) . 10_443 ?
C26 C25 S3 120.2(10) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 S3 119.8(10) . . ?
C25 C26 C40 130.8(12) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C40 109.1(12) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C43 103.4(13) . . ?
C28 C27 C43 135.6(12) . . ?
C27 C28 S4 122.4(9) . . ?
C29 C28 S4 109.5(9) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C34 135.6(12) . . ?
C30 C29 C34 104.3(12) . . ?
C25 C30 C31 127.6(12) . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 111.7(12) . . ?
C30 C31 C32 95.6(11) . . ?
C35 C31 C30 98.0(13) . . ?
C35 C31 C32 105.7(14) . . ?
C33 C32 C31 97.2(12) . . ?
C33 C32 C37 84.4(11) . . ?
C37 C32 C31 111.0(13) . . ?
C32 C33 C34 110.9(13) . . ?
C32 C33 C38 87.6(11) . . ?
C34 C33 C38 128.6(14) . . ?
C29 C34 C33 104.9(12) . . ?
C29 C34 C35 97.2(11) . . ?
C33 C34 C35 95.8(12) . . ?
C31 C35 C34 99.4(12) . . ?
O9 C36 O10 127(2) . . ?
O9 C36 C37 128(2) . . ?
O10 C36 C37 103.9(16) . . ?
C36 C37 C32 125.0(17) . . ?
C38 C37 C32 94.5(14) . . ?
C38 C37 C36 139.5(18) . . ?
C37 C38 C33 91.1(13) . . ?
C37 C38 C39 135.2(18) . . ?
C39 C38 C33 133.0(18) . . ?
O11 C39 C38 126(2) . . ?
O12 C39 O11 115(2) . . ?
O12 C39 C38 119.4(19) . . ?
C26 C40 C41 95.4(11) . . ?
C44 C40 C26 101.4(14) . . ?
C44 C40 C41 98.1(13) . . ?
C42 C41 C40 104.2(12) . . ?
C46 C41 C40 118.7(14) . . ?
C46 C41 C42 86.1(11) . . ?
C43 C42 C41 102.9(14) . . ?
C43 C42 C47 125.7(16) . . ?
C47 C42 C41 84.9(11) . . ?
C27 C43 C44 101.1(13) . . ?
C42 C43 C27 109.4(16) . . ?
C42 C43 C44 104.6(16) . . ?
C40 C44 C43 93.5(13) . . ?
O15 C45 C46 127(2) . . ?
O16 C45 O15 117(2) . . ?
O16 C45 C46 115.7(17) . . ?
C45 C46 C41 133.1(16) . . ?
C47 C46 C41 92.9(14) . . ?
C47 C46 C45 134.0(17) . . ?
C46 C47 C42 95.4(14) . . ?
C46 C47 C48 140.7(17) . . ?
C48 C47 C42 122.8(16) . . ?
O13 C48 O14 126(2) . . ?
O13 C48 C47 128(2) . . ?
O14 C48 C47 106.3(17) . . ?
C49 S5 S5 102.5(6) . 10_444 ?
C52 S6 S7 104.3(6) . . ?
C50 C49 S5 114.4(10) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 S5 125.3(10) . . ?
C49 C50 C64 132.9(12) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 C64 107.0(12) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C67 107.7(13) . . ?
C52 C51 C67 132.2(13) . . ?
C51 C52 S6 121.8(10) . . ?
C53 C52 S6 115.3(10) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C58 136.2(13) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C58 103.6(13) . . ?
C49 C54 C55 130.7(13) . . ?
C53 C54 C49 120.0 . . ?
C53 C54 C55 109.2(13) . . ?
C54 C55 C56 101.3(12) . . ?
C59 C55 C54 98.4(12) . . ?
C59 C55 C56 111.8(15) . . ?
C55 C56 C61 114.6(13) . . ?
C57 C56 C55 93.2(12) . . ?
C57 C56 C61 84.0(10) . . ?
C56 C57 C58 113.7(13) . . ?
C56 C57 C62 87.8(10) . . ?
C62 C57 C58 128.5(14) . . ?
C53 C58 C57 108.5(12) . . ?
C53 C58 C59 97.6(13) . . ?
C57 C58 C59 96.1(12) . . ?
C55 C59 C58 92.7(11) . . ?
O17 C60 O18 130(2) . . ?
O17 C60 C61 122(2) . . ?
O18 C60 C61 104.5(17) . . ?
C60 C61 C56 124.3(16) . . ?
C62 C61 C56 93.0(11) . . ?
C62 C61 C60 137.4(16) . . ?
C61 C62 C57 93.5(11) . . ?
C61 C62 C63 136.1(16) . . ?
C63 C62 C57 130.0(15) . . ?
O19 C63 C62 117.5(18) . . ?
O20 C63 O19 112(2) . . ?
O20 C63 C62 130(2) . . ?
C50 C64 C65 97.3(13) . . ?
C68 C64 C50 96.0(12) . . ?
C68 C64 C65 94.5(14) . . ?
C64 C65 C70 112.2(14) . . ?
C66 C65 C64 115.3(13) . . ?
C66 C65 C70 87.5(12) . . ?
C67 C66 C65 91.2(12) . . ?
C71 C66 C65 81.8(12) . . ?
C71 C66 C67 122.0(15) . . ?
C66 C67 C51 106.3(11) . . ?
C68 C67 C51 96.3(14) . . ?
C68 C67 C66 111.4(17) . . ?
C67 C68 C64 99.7(15) . . ?
O23 C69 C70 110.6(17) . . ?
O24 C69 O23 112.5(19) . . ?
O24 C69 C70 133(2) . . ?
C69 C70 C65 126.7(17) . . ?
C71 C70 C65 88.4(14) . . ?
C71 C70 C69 138.5(19) . . ?
C70 C71 C66 101.5(15) . . ?
C70 C71 C72 123.5(19) . . ?
C72 C71 C66 128.9(18) . . ?
O21 C72 O22 138(2) . . ?
O21 C72 C71 107.5(19) . . ?
O22 C72 C71 110.3(18) . . ?
C73 S7 S6 93.3(6) . . ?
C76 S8 S8 102.7(5) . 7_554 ?
C74 C73 S7 116.8(9) . . ?
C74 C73 C78 120.0 . . ?
C78 C73 S7 122.3(9) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 C88 137.1(12) . . ?
C75 C74 C88 101.9(12) . . ?
C74 C75 C76 120.0 . . ?
C74 C75 C91 109.2(12) . . ?
C76 C75 C91 130.7(12) . . ?
C75 C76 S8 122.5(10) . . ?
C77 C76 S8 117.3(10) . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C82 135.6(12) . . ?
C78 C77 C82 104.4(12) . . ?
C73 C78 C79 129.7(12) . . ?
C77 C78 C73 120.0 . . ?
C77 C78 C79 110.1(12) . . ?
C78 C79 C80 104.6(13) . . ?
C83 C79 C78 97.7(14) . . ?
C83 C79 C80 103.9(15) . . ?
C81 C80 C79 99.1(13) . . ?
C85 C80 C79 118.4(17) . . ?
C85 C80 C81 85.9(12) . . ?
C80 C81 C82 107.4(15) . . ?
C80 C81 C86 85.3(11) . . ?
C86 C81 C82 116.6(17) . . ?
C77 C82 C81 105.3(15) . . ?
C77 C82 C83 100.6(13) . . ?
C81 C82 C83 96.7(13) . . ?
C79 C83 C82 96.3(14) . . ?
O25 C84 O26 134(2) . . ?
O25 C84 C85 122(2) . . ?
O26 C84 C85 103.4(17) . . ?
C84 C85 C80 124.2(19) . . ?
C86 C85 C80 96.3(13) . . ?
C86 C85 C84 137(2) . . ?
C85 C86 C81 91.7(12) . . ?
C85 C86 C87 138.3(19) . . ?
C87 C86 C81 128.4(18) . . ?
O27 C87 C86 112.6(19) . . ?
O28 C87 O27 118(2) . . ?
O28 C87 C86 129(2) . . ?
C74 C88 C89 97.6(15) . . ?
C92 C88 C74 104.6(14) . . ?
C92 C88 C89 99.4(14) . . ?
C88 C89 C90 109.3(16) . . ?
C94 C89 C88 117.8(16) . . ?
C94 C89 C90 85.3(14) . . ?
C91 C90 C89 93.6(16) . . ?
C91 C90 C95 123(2) . . ?
C95 C90 C89 86.0(14) . . ?
C75 C91 C92 99.1(14) . . ?
C90 C91 C75 109.8(16) . . ?
C90 C91 C92 107.3(18) . . ?
C88 C92 C91 93.5(14) . . ?
O31 C93 C94 112.2(18) . . ?
O32 C93 O31 118(2) . . ?
O32 C93 C94 129(2) . . ?
C93 C94 C89 129.4(18) . . ?
C95 C94 C89 93.2(15) . . ?
C95 C94 C93 136.9(19) . . ?
C94 C95 C90 95.2(16) . . ?
C96 C95 C90 135(2) . . ?
C96 C95 C94 130(2) . . ?
O29 C96 O30 120(2) . . ?
O29 C96 C95 117(2) . . ?
O30 C96 C95 120(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.781 -0.949 -0.052 53334.0 11707.7 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 'vapor diffusion'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
