# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_aminocalix4
_database_code_depnum_ccdc_archive 'CCDC 1511506'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H64 N4 O6'
_chemical_formula_weight         744.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0009(5)
_cell_length_b                   10.7218(5)
_cell_length_c                   21.5824(11)
_cell_angle_alpha                81.629(3)
_cell_angle_beta                 81.306(3)
_cell_angle_gamma                73.137(3)
_cell_volume                     2176.58(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    23426
_cell_measurement_theta_min      1.920
_cell_measurement_theta_max      25.376

_exptl_crystal_description       neddle
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.994

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23426
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             7729
_reflns_number_gt                4259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1233P)²+0.5280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7729
_refine_ls_number_parameters     533
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2377
_refine_ls_wR_factor_gt          0.2011
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O -0.1547(2) 0.7791(2) 0.25727(10) 0.0590(6) Uani 1 1 d . . . . .
O3 O 0.2329(2) 0.9874(2) 0.28958(10) 0.0604(6) Uani 1 1 d . . . . .
O2 O -0.0932(2) 1.0403(2) 0.28838(10) 0.0594(6) Uani 1 1 d . . . . .
C31 C -0.3194(6) 0.5424(5) 0.3635(2) 0.1161(17) Uani 1 1 d . . . . .
H31A H -0.4118 0.6013 0.3734 0.139 Uiso 1 1 calc R U . . .
H31B H -0.3259 0.4916 0.3309 0.139 Uiso 1 1 calc R U . . .
C30 C -0.2178(5) 0.6225(4) 0.3380(2) 0.0907(13) Uani 1 1 d . . . . .
H30A H -0.2149 0.6771 0.3697 0.109 Uiso 1 1 calc R U . . .
H30B H -0.1243 0.5639 0.3300 0.109 Uiso 1 1 calc R U . . .
C29 C -0.2561(4) 0.7071(3) 0.27922(16) 0.0641(9) Uani 1 1 d . . . . .
H29A H -0.2593 0.6535 0.2473 0.077 Uiso 1 1 calc R U . . .
H29B H -0.3486 0.7675 0.2870 0.077 Uiso 1 1 calc R U . . .
C2 C -0.1676(3) 0.8368(3) 0.19565(14) 0.0487(8) Uani 1 1 d . . . . .
C3 C -0.2615(3) 0.9594(3) 0.18360(15) 0.0512(8) Uani 1 1 d . . . . .
C7 C -0.3365(3) 1.0446(3) 0.23512(16) 0.0609(9) Uani 1 1 d . . . . .
H7A H -0.3219 0.9942 0.2759 0.073 Uiso 1 1 calc R U . . .
H7B H -0.4367 1.0718 0.2317 0.073 Uiso 1 1 calc R U . . .
C8 C -0.2837(3) 1.1648(3) 0.23092(15) 0.0547(8) Uani 1 1 d . . . . .
C9 C -0.1610(3) 1.1563(3) 0.25587(14) 0.0506(8) Uani 1 1 d . . . . .
C10 C -0.1002(3) 1.2606(3) 0.24557(15) 0.0554(8) Uani 1 1 d . . . . .
C14 C 0.0421(3) 1.2459(3) 0.26665(16) 0.0627(9) Uani 1 1 d . . . . .
H14A H 0.0504 1.3313 0.2722 0.075 Uiso 1 1 calc R U . . .
H14B H 0.0501 1.1920 0.3068 0.075 Uiso 1 1 calc R U . . .
C15 C 0.1592(3) 1.1833(3) 0.21831(15) 0.0518(8) Uani 1 1 d . . . . .
C16 C 0.2425(3) 1.0552(3) 0.22936(14) 0.0516(8) Uani 1 1 d . . . . .
C37 C 0.3281(4) 1.0032(5) 0.32828(18) 0.0871(13) Uani 1 1 d . . . . .
H37A H 0.3003 1.0932 0.3383 0.105 Uiso 1 1 calc R U . . .
H37B H 0.4214 0.9865 0.3051 0.105 Uiso 1 1 calc R U . . .
C38 C 0.3332(5) 0.9147(5) 0.38734(19) 0.0997(15) Uani 1 1 d . . . . .
H38A H 0.3528 0.8255 0.3770 0.120 Uiso 1 1 calc R U . . .
H38B H 0.2411 0.9362 0.4116 0.120 Uiso 1 1 calc R U . . .
C39 C 0.4385(6) 0.9196(6) 0.4272(2) 0.127(2) Uani 1 1 d . . . . .
H39A H 0.4151 1.0071 0.4400 0.153 Uiso 1 1 calc R U . . .
H39B H 0.5297 0.9040 0.4021 0.153 Uiso 1 1 calc R U . . .
C40 C 0.4496(8) 0.8232(7) 0.4846(3) 0.162(3) Uani 1 1 d . . . . .
H40A H 0.5199 0.8323 0.5080 0.243 Uiso 1 1 calc R U . . .
H40B H 0.3605 0.8392 0.5104 0.243 Uiso 1 1 calc R U . . .
H40C H 0.4753 0.7360 0.4724 0.243 Uiso 1 1 calc R U . . .
C33 C -0.1368(5) 1.0321(4) 0.35418(18) 0.0843(12) Uani 1 1 d . . . . .
H33A H -0.2375 1.0433 0.3617 0.101 Uiso 1 1 calc R U . . .
H33B H -0.1162 1.1012 0.3723 0.101 Uiso 1 1 calc R U . . .
C34 C -0.0621(5) 0.9031(5) 0.3841(2) 0.0979(14) Uani 1 1 d . . . . .
H34A H 0.0382 0.8938 0.3763 0.118 Uiso 1 1 calc R U . . .
H34B H -0.0808 0.8353 0.3643 0.118 Uiso 1 1 calc R U . . .
C1 C -0.0857(3) 0.7695(3) 0.14658(15) 0.0490(8) Uani 1 1 d . . . . .
C28 C 0.0333(3) 0.6455(3) 0.15755(16) 0.0553(8) Uani 1 1 d . . . . .
H28A H 0.0285 0.6142 0.2021 0.066 Uiso 1 1 calc R U . . .
H28B H 0.0229 0.5778 0.1349 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1750(3) 0.6718(3) 0.13540(15) 0.0505(8) Uani 1 1 d . . . . .
C25 C 0.2390(3) 0.6496(3) 0.07530(16) 0.0572(8) Uani 1 1 d . . . . .
H25 H 0.2002 0.6081 0.0506 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3599(4) 0.6873(3) 0.05050(16) 0.0595(9) Uani 1 1 d . . . . .
C27 C 0.4157(3) 0.7500(3) 0.08877(15) 0.0530(8) Uani 1 1 d . . . . .
H27 H 0.4951 0.7779 0.0727 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3558(3) 0.7714(3) 0.14975(15) 0.0485(8) Uani 1 1 d . . . . .
C21 C 0.4115(3) 0.8485(3) 0.18823(15) 0.0554(8) Uani 1 1 d . . . . .
H21A H 0.4014 0.8145 0.2324 0.067 Uiso 1 1 calc R U . . .
H21B H 0.5108 0.8379 0.1747 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3334(3) 0.9919(3) 0.18071(15) 0.0487(8) Uani 1 1 d . . . . .
C18 C 0.3470(3) 1.0640(3) 0.12244(15) 0.0523(8) Uani 1 1 d . . . . .
H18 H 0.4092 1.0239 0.0899 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2712(3) 1.1934(3) 0.11119(15) 0.0543(8) Uani 1 1 d . . . . .
C20 C 0.1774(3) 1.2511(3) 0.15929(16) 0.0578(9) Uani 1 1 d . . . . .
H20 H 0.1249 1.3378 0.1520 0.069 Uiso 1 1 calc R U . . .
N3 N 0.2892(3) 1.2618(3) 0.05071(13) 0.0733(9) Uani 1 1 d . . . . .
H3C H 0.2407 1.3418 0.0431 0.088 Uiso 1 1 calc R U . . .
H3D H 0.3485 1.2234 0.0215 0.088 Uiso 1 1 calc R U . . .
C23 C 0.2372(3) 0.7274(3) 0.17348(14) 0.0484(8) Uani 1 1 d . . . . .
O4 O 0.1766(2) 0.7477(2) 0.23402(11) 0.0683(7) Uani 1 1 d . . . . .
N4 N 0.4179(4) 0.6707(3) -0.01176(14) 0.0853(10) Uani 1 1 d . . . . .
H4A H 0.3790 0.6367 -0.0354 0.102 Uiso 1 1 calc R U . . .
H4B H 0.4927 0.6944 -0.0265 0.102 Uiso 1 1 calc R U . . .
C6 C -0.1096(4) 0.8208(3) 0.08526(16) 0.0584(9) Uani 1 1 d . . . . .
H6 H -0.0570 0.7751 0.0522 0.070 Uiso 1 1 calc R U . . .
C5 C -0.2094(4) 0.9380(3) 0.07177(17) 0.0635(9) Uani 1 1 d . . . . .
C4 C -0.2820(3) 1.0075(3) 0.12180(16) 0.0578(9) Uani 1 1 d . . . . .
H4 H -0.3460 1.0886 0.1134 0.069 Uiso 1 1 calc R U . . .
N1 N -0.2385(4) 0.9848(3) 0.01014(15) 0.0964(12) Uani 1 1 d . . . . .
H1C H -0.1941 0.9406 -0.0205 0.116 Uiso 1 1 calc R U . . .
H1D H -0.3010 1.0579 0.0028 0.116 Uiso 1 1 calc R U . . .
C13 C -0.3497(4) 1.2817(4) 0.19789(17) 0.0688(10) Uani 1 1 d . . . . .
H13 H -0.4340 1.2898 0.1824 0.083 Uiso 1 1 calc R U . . .
C12 C -0.2911(4) 1.3881(3) 0.18752(19) 0.0728(11) Uani 1 1 d . . . . .
C11 C -0.1683(4) 1.3751(3) 0.21156(17) 0.0670(10) Uani 1 1 d . . . . .
H11 H -0.1293 1.4456 0.2048 0.080 Uiso 1 1 calc R U . . .
N2 N -0.3556(4) 1.5034(4) 0.1510(2) 0.1210(15) Uani 1 1 d . . . . .
H2C H -0.3178 1.5675 0.1435 0.145 Uiso 1 1 calc R U . . .
H2D H -0.4328 1.5100 0.1362 0.145 Uiso 1 1 calc R U . . .
C35 C -0.1015(7) 0.8816(7) 0.4529(3) 0.145(2) Uani 1 1 d . . . . .
H35A H -0.2018 0.8908 0.4606 0.174 Uiso 1 1 calc R U . . .
H35B H -0.0835 0.9499 0.4727 0.174 Uiso 1 1 calc R U . . .
C32 C -0.2791(9) 0.4520(8) 0.4206(3) 0.214(4) Uani 1 1 d . . . . .
H32A H -0.3478 0.4041 0.4343 0.321 Uiso 1 1 calc R U . . .
H32B H -0.1887 0.3917 0.4109 0.321 Uiso 1 1 calc R U . . .
H32C H -0.2747 0.5015 0.4535 0.321 Uiso 1 1 calc R U . . .
C36 C -0.0257(10) 0.7507(9) 0.4843(3) 0.229(5) Uani 1 1 d . . . . .
H36A H -0.0575 0.7452 0.5286 0.343 Uiso 1 1 calc R U . . .
H36B H -0.0450 0.6820 0.4662 0.343 Uiso 1 1 calc R U . . .
H36C H 0.0737 0.7413 0.4782 0.343 Uiso 1 1 calc R U . . .
O1W O -0.0704(8) 1.1934(8) 0.0744(4) 0.120(3) Uani 0.55 1 d . . P A 1
H1W H -0.0394 1.2743 0.0609 0.180 Uiso 0.55 1 d R U P A 1
H2W H -0.1315 1.2027 0.1155 0.180 Uiso 0.55 1 d R U P A 1
O1W' O 0.0112(8) 1.0985(13) 0.0923(5) 0.137(4) Uani 0.45 1 d . . P B 2
H1W' H 0.0786 1.1168 0.1168 0.206 Uiso 0.45 1 d R U P B 2
H2W' H -0.0656 1.0616 0.1145 0.206 Uiso 0.45 1 d R U P B 2
O2W O -0.0874(7) 1.4508(6) 0.0474(2) 0.211(2) Uani 1 1 d . . . . .
H3W H -0.0991 1.5329 0.0388 0.316 Uiso 1 1 d R U . . .
H4W H -0.1485 1.4390 0.0780 0.316 Uiso 1 1 d R U . . .
C43' C 0.298(3) 0.473(2) 0.3685(12) 0.169(10) Uani 0.45 1 d D . P C 2
H43A H 0.3369 0.4946 0.4027 0.203 Uiso 0.45 1 calc R U P C 2
H43B H 0.2001 0.4758 0.3813 0.203 Uiso 0.45 1 calc R U P C 2
C42 C 0.252(3) 0.5408(17) 0.2834(8) 0.178(8) Uani 0.55 1 d D . P D 1
H42A H 0.2910 0.5145 0.2418 0.214 Uiso 0.55 1 calc R U P D 1
H42B H 0.1548 0.5383 0.2895 0.214 Uiso 0.55 1 calc R U P D 1
C41 C 0.252(2) 0.6590(16) 0.2827(5) 0.115(5) Uani 0.55 1 d . . P D 1
H41A H 0.3487 0.6637 0.2766 0.138 Uiso 0.55 1 calc R U P D 1
H41B H 0.2102 0.6884 0.3235 0.138 Uiso 0.55 1 calc R U P D 1
C42' C 0.316(2) 0.565(3) 0.3075(12) 0.244(14) Uani 0.45 1 d D . P C 2
H42C H 0.3549 0.6314 0.3170 0.293 Uiso 0.45 1 calc R U P C 2
H42D H 0.3834 0.5139 0.2771 0.293 Uiso 0.45 1 calc R U P C 2
C41' C 0.1875(15) 0.629(3) 0.2781(7) 0.122(7) Uani 0.45 1 d . . P C 2
H41C H 0.1680 0.5648 0.2563 0.147 Uiso 0.45 1 calc R U P C 2
H41D H 0.1118 0.6504 0.3120 0.147 Uiso 0.45 1 calc R U P C 2
C44 C 0.272(3) 0.395(4) 0.3937(10) 0.34(2) Uani 0.55 1 d D . P D 1
H44A H 0.3422 0.3277 0.4147 0.512 Uiso 0.55 1 calc R U P D 1
H44B H 0.2391 0.4688 0.4176 0.512 Uiso 0.55 1 calc R U P D 1
H44C H 0.1948 0.3611 0.3901 0.512 Uiso 0.55 1 calc R U P D 1
C43 C 0.332(2) 0.434(3) 0.3325(7) 0.171(9) Uani 0.55 1 d D . P D 1
H43C H 0.3686 0.3548 0.3116 0.205 Uiso 0.55 1 calc R U P D 1
H43D H 0.4125 0.4614 0.3388 0.205 Uiso 0.55 1 calc R U P D 1
C44' C 0.379(3) 0.3452(18) 0.3489(9) 0.208(12) Uani 0.45 1 d D . P C 2
H44D H 0.3753 0.2788 0.3837 0.311 Uiso 0.45 1 calc R U P C 2
H44E H 0.3389 0.3271 0.3145 0.311 Uiso 0.45 1 calc R U P C 2
H44F H 0.4745 0.3458 0.3357 0.311 Uiso 0.45 1 calc R U P C 2


_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
O1 C2 1.391(3) . ?
O1 C29 1.432(4) . ?
O3 C16 1.398(3) . ?
O3 C37 1.417(4) . ?
O2 C9 1.378(4) . ?
O2 C33 1.419(4) . ?
C31 C32 1.481(7) . ?
C31 C30 1.508(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C30 C29 1.480(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C2 C1 1.389(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.381(4) . ?
C3 C7 1.510(4) . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.385(5) . ?
C8 C9 1.388(4) . ?
C9 C10 1.396(4) . ?
C10 C11 1.384(5) . ?
C10 C14 1.517(5) . ?
C14 C15 1.513(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.386(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.396(4) . ?
C37 C38 1.472(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.473(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.490(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C33 C34 1.475(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.480(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C1 C6 1.385(4) . ?
C1 C28 1.522(4) . ?
C28 C24 1.518(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C24 C25 1.378(4) . ?
C24 C23 1.390(4) . ?
C25 C26 1.391(5) . ?
C25 H25 0.9300 . ?
C26 N4 1.396(4) . ?
C26 C27 1.402(5) . ?
C27 C22 1.383(4) . ?
C27 H27 0.9300 . ?
C22 C23 1.400(4) . ?
C22 C21 1.514(4) . ?
C21 C17 1.507(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C17 C18 1.387(4) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 N3 1.414(4) . ?
C20 H20 0.9300 . ?
N3 H3C 0.8600 . ?
N3 H3D 0.8600 . ?
C23 O4 1.374(4) . ?
O4 C41 1.453(16) . ?
O4 C41' 1.46(2) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C6 C5 1.383(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.390(5) . ?
C5 N1 1.394(4) . ?
C4 H4 0.9300 . ?
N1 H1C 0.8600 . ?
N1 H1D 0.8600 . ?
C13 C12 1.403(5) . ?
C13 H13 0.9300 . ?
C12 C11 1.367(5) . ?
C12 N2 1.405(5) . ?
C11 H11 0.9300 . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
C35 C36 1.505(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1W H1W 0.9937 . ?
O1W H2W 0.9986 . ?
O1W' H1W' 0.9940 . ?
O1W' H2W' 0.9932 . ?
O2W H3W 0.8500 . ?
O2W H4W 0.8501 . ?
C43' C44' 1.456(18) . ?
C43' C42' 1.544(18) . ?
C43' H43A 0.9700 . ?
C43' H43B 0.9700 . ?
C42 C41 1.27(2) . ?
C42 C43 1.563(16) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42' C41' 1.46(2) . ?
C42' H42C 0.9630 . ?
C42' H42D 0.9700 . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C44 C43 1.421(16) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43C 0.9700 . ?
C43 H43D 0.9700 . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?

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
C2 O1 C29 111.9(2) . . ?
C16 O3 C37 113.3(2) . . ?
C9 O2 C33 113.6(3) . . ?
C32 C31 C30 113.7(5) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C29 C30 C31 112.8(4) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O1 C29 C30 109.9(3) . . ?
O1 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O1 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C1 C2 O1 118.8(3) . . ?
C1 C2 C3 120.8(3) . . ?
O1 C2 C3 120.4(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C7 118.7(3) . . ?
C2 C3 C7 122.6(3) . . ?
C3 C7 C8 111.4(2) . . ?
C3 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C3 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C13 C8 C9 118.7(3) . . ?
C13 C8 C7 121.0(3) . . ?
C9 C8 C7 120.2(3) . . ?
O2 C9 C8 119.5(3) . . ?
O2 C9 C10 119.1(3) . . ?
C8 C9 C10 121.3(3) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C14 120.5(3) . . ?
C9 C10 C14 121.1(3) . . ?
C15 C14 C10 110.5(3) . . ?
C15 C14 H14A 109.6 . . ?
C10 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C10 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 C14 119.3(3) . . ?
C16 C15 C14 122.0(3) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 O3 119.8(3) . . ?
C17 C16 O3 119.3(3) . . ?
O3 C37 C38 112.5(3) . . ?
O3 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O3 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 C39 114.8(4) . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 C40 114.3(5) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C33 C34 109.3(4) . . ?
O2 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C35 114.4(5) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C6 C1 C2 118.5(3) . . ?
C6 C1 C28 118.9(3) . . ?
C2 C1 C28 122.5(3) . . ?
C24 C28 C1 110.7(2) . . ?
C24 C28 H28A 109.5 . . ?
C1 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C1 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 C28 120.3(3) . . ?
C23 C24 C28 120.7(3) . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 N4 120.9(3) . . ?
C25 C26 C27 117.7(3) . . ?
N4 C26 C27 121.2(3) . . ?
C22 C27 C26 121.7(3) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C22 C23 118.5(3) . . ?
C27 C22 C21 120.5(3) . . ?
C23 C22 C21 120.8(3) . . ?
C17 C21 C22 111.0(2) . . ?
C17 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C17 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C21 119.1(3) . . ?
C16 C17 C21 122.8(3) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 N3 122.0(3) . . ?
C18 C19 N3 119.5(3) . . ?
C19 C20 C15 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C19 N3 H3C 120.0 . . ?
C19 N3 H3D 120.0 . . ?
H3C N3 H3D 120.0 . . ?
O4 C23 C24 119.7(3) . . ?
O4 C23 C22 119.2(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 O4 C41 114.5(7) . . ?
C23 O4 C41' 115.2(10) . . ?
C26 N4 H4A 120.0 . . ?
C26 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 N1 121.5(3) . . ?
C4 C5 N1 120.6(3) . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C5 N1 H1C 120.0 . . ?
C5 N1 H1D 120.0 . . ?
H1C N1 H1D 120.0 . . ?
C8 C13 C12 120.9(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 N2 121.1(4) . . ?
C13 C12 N2 120.0(4) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C12 N2 H2C 120.0 . . ?
C12 N2 H2D 120.0 . . ?
H2C N2 H2D 120.0 . . ?
C34 C35 C36 115.1(6) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H1W O1W H2W 109.4 . . ?
H1W' O1W' H2W' 119.9 . . ?
H3W O2W H4W 107.7 . . ?
C44' C43' C42' 102(2) . . ?
C44' C43' H43A 111.4 . . ?
C42' C43' H43A 111.4 . . ?
C44' C43' H43B 111.4 . . ?
C42' C43' H43B 111.4 . . ?
H43A C43' H43B 109.3 . . ?
C41 C42 C43 120(2) . . ?
C41 C42 H42A 107.4 . . ?
C43 C42 H42A 107.4 . . ?
C41 C42 H42B 107.4 . . ?
C43 C42 H42B 107.4 . . ?
H42A C42 H42B 106.9 . . ?
C42 C41 O4 114.0(14) . . ?
C42 C41 H41A 108.8 . . ?
O4 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
O4 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41' C42' C43' 116(2) . . ?
C41' C42' H42C 108.4 . . ?
C43' C42' H42C 108.4 . . ?
C41' C42' H42D 108.3 . . ?
C43' C42' H42D 108.4 . . ?
H42C C42' H42D 107.4 . . ?
O4 C41' C42' 121.6(17) . . ?
O4 C41' H41C 106.9 . . ?
C42' C41' H41C 106.9 . . ?
O4 C41' H41D 106.9 . . ?
C42' C41' H41D 106.9 . . ?
H41C C41' H41D 106.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C44 C43 C42 125(2) . . ?
C44 C43 H43C 106.0 . . ?
C42 C43 H43C 106.0 . . ?
C44 C43 H43D 106.0 . . ?
C42 C43 H43D 106.0 . . ?
H43C C43 H43D 106.3 . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?

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
C32 C31 C30 C29 177.1(5) . . . . ?
C2 O1 C29 C30 166.5(3) . . . . ?
C31 C30 C29 O1 -179.3(4) . . . . ?
C29 O1 C2 C1 -93.5(3) . . . . ?
C29 O1 C2 C3 86.2(3) . . . . ?
C1 C2 C3 C4 6.2(4) . . . . ?
O1 C2 C3 C4 -173.4(2) . . . . ?
C1 C2 C3 C7 -170.7(3) . . . . ?
O1 C2 C3 C7 9.6(4) . . . . ?
C4 C3 C7 C8 -66.3(4) . . . . ?
C2 C3 C7 C8 110.6(3) . . . . ?
C3 C7 C8 C13 92.9(4) . . . . ?
C3 C7 C8 C9 -81.8(4) . . . . ?
C33 O2 C9 C8 -91.1(4) . . . . ?
C33 O2 C9 C10 92.6(3) . . . . ?
C13 C8 C9 O2 -179.4(3) . . . . ?
C7 C8 C9 O2 -4.6(4) . . . . ?
C13 C8 C9 C10 -3.2(5) . . . . ?
C7 C8 C9 C10 171.6(3) . . . . ?
O2 C9 C10 C11 178.5(3) . . . . ?
C8 C9 C10 C11 2.3(5) . . . . ?
O2 C9 C10 C14 3.1(4) . . . . ?
C8 C9 C10 C14 -173.1(3) . . . . ?
C11 C10 C14 C15 -92.4(4) . . . . ?
C9 C10 C14 C15 82.9(4) . . . . ?
C10 C14 C15 C20 66.4(4) . . . . ?
C10 C14 C15 C16 -108.3(3) . . . . ?
C20 C15 C16 C17 -5.7(4) . . . . ?
C14 C15 C16 C17 169.0(3) . . . . ?
C20 C15 C16 O3 175.9(2) . . . . ?
C14 C15 C16 O3 -9.4(4) . . . . ?
C37 O3 C16 C15 -90.5(4) . . . . ?
C37 O3 C16 C17 91.1(4) . . . . ?
C16 O3 C37 C38 -170.6(4) . . . . ?
O3 C37 C38 C39 175.5(4) . . . . ?
C37 C38 C39 C40 -176.0(5) . . . . ?
C9 O2 C33 C34 178.0(3) . . . . ?
O2 C33 C34 C35 -178.7(4) . . . . ?
O1 C2 C1 C6 173.2(2) . . . . ?
C3 C2 C1 C6 -6.4(4) . . . . ?
O1 C2 C1 C28 -9.7(4) . . . . ?
C3 C2 C1 C28 170.6(3) . . . . ?
C6 C1 C28 C24 67.6(4) . . . . ?
C2 C1 C28 C24 -109.5(3) . . . . ?
C1 C28 C24 C25 -93.4(3) . . . . ?
C1 C28 C24 C23 81.8(4) . . . . ?
C23 C24 C25 C26 -3.4(5) . . . . ?
C28 C24 C25 C26 171.9(3) . . . . ?
C24 C25 C26 N4 -176.2(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C22 1.6(5) . . . . ?
N4 C26 C27 C22 177.5(3) . . . . ?
C26 C27 C22 C23 0.7(4) . . . . ?
C26 C27 C22 C21 -175.3(3) . . . . ?
C27 C22 C21 C17 91.9(3) . . . . ?
C23 C22 C21 C17 -84.0(3) . . . . ?
C15 C16 C17 C18 5.4(4) . . . . ?
O3 C16 C17 C18 -176.2(2) . . . . ?
C15 C16 C17 C21 -171.9(3) . . . . ?
O3 C16 C17 C21 6.5(4) . . . . ?
C22 C21 C17 C18 -66.4(3) . . . . ?
C22 C21 C17 C16 110.8(3) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C21 C17 C18 C19 175.6(3) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C17 C18 C19 N3 -179.8(3) . . . . ?
C18 C19 C20 C15 0.9(5) . . . . ?
N3 C19 C20 C15 179.4(3) . . . . ?
C16 C15 C20 C19 2.5(4) . . . . ?
C14 C15 C20 C19 -172.4(3) . . . . ?
C25 C24 C23 O4 -178.6(3) . . . . ?
C28 C24 C23 O4 6.1(4) . . . . ?
C25 C24 C23 C22 5.7(4) . . . . ?
C28 C24 C23 C22 -169.6(3) . . . . ?
C27 C22 C23 O4 179.9(3) . . . . ?
C21 C22 C23 O4 -4.1(4) . . . . ?
C27 C22 C23 C24 -4.4(4) . . . . ?
C21 C22 C23 C24 171.5(3) . . . . ?
C24 C23 O4 C41 107.6(6) . . . . ?
C22 C23 O4 C41 -76.7(6) . . . . ?
C24 C23 O4 C41' 71.3(7) . . . . ?
C22 C23 O4 C41' -113.0(7) . . . . ?
C2 C1 C6 C5 1.8(5) . . . . ?
C28 C1 C6 C5 -175.4(3) . . . . ?
C1 C6 C5 C4 3.0(5) . . . . ?
C1 C6 C5 N1 -176.1(3) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C7 C3 C4 C5 175.8(3) . . . . ?
C6 C5 C4 C3 -3.2(5) . . . . ?
N1 C5 C4 C3 175.8(3) . . . . ?
C9 C8 C13 C12 2.6(5) . . . . ?
C7 C8 C13 C12 -172.2(3) . . . . ?
C8 C13 C12 C11 -1.1(5) . . . . ?
C8 C13 C12 N2 176.6(3) . . . . ?
C13 C12 C11 C10 0.2(5) . . . . ?
N2 C12 C11 C10 -177.5(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C14 C10 C11 C12 174.7(3) . . . . ?
C33 C34 C35 C36 -179.7(6) . . . . ?
C43 C42 C41 O4 178.9(14) . . . . ?
C23 O4 C41 C42 -67(2) . . . . ?
C41' O4 C41 C42 32.3(18) . . . . ?
C44' C43' C42' C41' 114(3) . . . . ?
C23 O4 C41' C42' 80(2) . . . . ?
C41 O4 C41' C42' -16.4(18) . . . . ?
C43' C42' C41' O4 160(2) . . . . ?
C41 C42 C43 C44 90(4) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.047

_shelxl_version_number           2014-3




# start Validation Reply Form
_vrf_PLAT234_aminocalix4         
;
PROBLEM: Large Hirshfeld Difference C43    --  C44     ..       0.32 Ang.  
RESPONSE: This error message appears because of a disorder involving the conformationally free C41-C44 butyl moiety bearing these two carbons. It is important to mention that we have splitted all carbon and hydrogen atoms of this butyl moiety over two occupancy sites converging to the best refinement statistics. Therefore, this disorder has already been modeled properly.
;
_vrf_PLAT220_aminocalix4         
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: This error is as consequence of disorder involving butyl carbons, mainly those labeled as C41 to C44.
;
_vrf_PLAT410_aminocalix4         
;
PROBLEM: Short Intra H...H Contact  H28A   ..  H41C    ..       1.87 Ang.  
RESPONSE: This error appears because the disorder modeling of the C41-C44 butyl moiety, which has approximated these CH hydrogens whose positions were refined following the riding model.
;
_vrf_PLAT417_aminocalix4         
;
PROBLEM: Short Inter D-H..H-D       H3D    ..  H4B     ..       2.05 Ang.  
RESPONSE: This error is due to the closeness between two amino groups in order to assemble one classical hydrogen bonds between them.
;
_vrf_PLAT420_aminocalix4         
;
PROBLEM: D-H Without Acceptor      >O1W    -- >H2W    ...     Please Check 
RESPONSE: The acceptor for this hydrogen is the pi-system of the phenyl ring enclosed by the C8-C13 atoms. Hydrogen bonding metrics are within the acceptable range and, therefore, there is not problem with the position assignment for H2W.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_calix4arene_solvate
_database_code_depnum_ccdc_archive 'CCDC 1511509'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H90 O17'
_chemical_formula_weight         1419.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.5360(13)
_cell_length_b                   33.680(3)
_cell_length_c                   16.0933(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.747(4)
_cell_angle_gamma                90
_cell_volume                     9196.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    49580
_cell_measurement_theta_min      1.543
_cell_measurement_theta_max      25.416

_exptl_crystal_description       neddle
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.997

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  KappaCCD
_diffrn_reflns_number            49580
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         25.416
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8509
_reflns_number_gt                3701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8509
_refine_ls_number_parameters     488
_refine_ls_number_restraints     479
_refine_ls_R_factor_all          0.2162
_refine_ls_R_factor_gt           0.1648
_refine_ls_wR_factor_ref         0.4633
_refine_ls_wR_factor_gt          0.4357
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_restrained_S_all      1.495
_refine_ls_shift/su_max          0.889
_refine_ls_shift/su_mean         0.136

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
O1W O 0.8840(9) 0.5000 0.2471(8) 0.253(6) Uani 1 2 d S T P . .
H2W H 0.9089 0.5000 0.3052 0.379 Uiso 1 2 d R U P . .
H1W H 0.9175 0.5158 0.2269 0.379 Uiso 0.5 1 d R U P . .
O1B O 0.6532(4) 0.5387(2) 0.5177(3) 0.152(2) Uani 1 1 d . U . . .
H1OB H 0.6176 0.5519 0.5219 0.227 Uiso 0.5 1 d R U P . .
H2OB H 0.6511 0.5147 0.4811 0.227 Uiso 0.5 1 d R U P . .
O4A O 0.6290(2) 0.72138(11) 0.3837(2) 0.0927(11) Uani 1 1 d . U . . .
H4OA H 0.6658 0.7359 0.3876 0.139 Uiso 1 1 calc R U . . .
O1A O 0.7568(2) 0.76432(11) 0.4065(2) 0.0967(12) Uani 1 1 d . U . . .
H1OA H 0.8011 0.7591 0.4443 0.145 Uiso 1 1 calc R U . . .
O2A O 0.8500(2) 0.70243(12) 0.4876(2) 0.1019(12) Uani 1 1 d . U . . .
H2OA H 0.8044 0.6943 0.4674 0.153 Uiso 1 1 calc R U . . .
O3A O 0.7210(2) 0.66005(12) 0.4637(2) 0.0999(12) Uani 1 1 d . U . . .
H3OA H 0.6857 0.6762 0.4396 0.150 Uiso 1 1 calc R U . . .
C13B C 0.6608(7) 0.6031(3) 0.7851(8) 0.165(3) Uani 1 1 d . U . . .
H13B H 0.6928 0.6254 0.7963 0.198 Uiso 1 1 calc R U . . .
C8B C 0.6289(6) 0.5881(3) 0.6974(6) 0.147(2) Uani 1 1 d . U . . .
C7B C 0.6513(7) 0.6066(3) 0.6234(7) 0.192(4) Uani 1 1 d . U . . .
H7B1 H 0.6097 0.6016 0.5641 0.230 Uiso 1 1 calc R U . . .
H7B2 H 0.6568 0.6351 0.6321 0.230 Uiso 1 1 calc R U . . .
C6B C 0.7270(7) 0.5894(3) 0.6272(6) 0.142(2) Uani 1 1 d . U . . .
C1B C 0.7221(6) 0.5534(2) 0.5719(5) 0.123(2) Uani 1 1 d . U . . .
C2B C 0.7934(5) 0.5362(2) 0.5797(5) 0.1089(18) Uani 1 1 d . U . . .
C15B C 0.7944(7) 0.5000 0.5287(6) 0.122(3) Uani 1 2 d S TU P . .
H15A H 0.8413 0.5000 0.5161 0.146 Uiso 1 2 calc R U P . .
H15B H 0.7489 0.5000 0.4711 0.146 Uiso 1 2 calc R U P . .
C5B C 0.8003(8) 0.6031(2) 0.6831(8) 0.160(3) Uani 1 1 d . U . . .
H5B H 0.8029 0.6249 0.7197 0.192 Uiso 1 1 calc R U . . .
C9B C 0.5805(5) 0.5543(3) 0.6811(5) 0.133(2) Uani 1 1 d . U . . .
C10B C 0.5647(4) 0.5368(3) 0.7471(5) 0.125(2) Uani 1 1 d . U . . .
C11B C 0.5984(5) 0.5542(3) 0.8351(5) 0.128(2) Uani 1 1 d . U . . .
H11B H 0.5869 0.5432 0.8814 0.154 Uiso 1 1 calc R U . . .
C12B C 0.6482(6) 0.5873(3) 0.8547(7) 0.157(3) Uani 1 1 d . U . . .
H12B H 0.6714 0.5979 0.9129 0.189 Uiso 1 1 calc R U . . .
C14B C 0.5133(6) 0.5000 0.7284(8) 0.152(4) Uani 1 2 d S TU P . .
H14A H 0.4842 0.5000 0.7669 0.182 Uiso 1 2 calc R U P . .
H14B H 0.4756 0.5000 0.6656 0.182 Uiso 1 2 calc R U P . .
O2B O 0.5490(3) 0.5401(2) 0.5951(3) 0.167(2) Uani 1 1 d . U . . .
H3OB H 0.5803 0.5432 0.5714 0.251 Uiso 0.5 1 d R U P . .
H4OB H 0.4952 0.5284 0.5659 0.251 Uiso 0.5 1 d R U P . .
C4B C 0.8703(7) 0.5868(2) 0.6887(6) 0.153(3) Uani 1 1 d . U . . .
H4B H 0.9183 0.5984 0.7248 0.183 Uiso 1 1 calc R U . . .
C3B C 0.8674(5) 0.5530(2) 0.6397(5) 0.123(2) Uani 1 1 d . U . . .
H3B H 0.9142 0.5408 0.6454 0.148 Uiso 1 1 calc R U . . .
C11A C 0.9349(3) 0.63398(19) 0.3745(4) 0.0950(15) Uani 1 1 d . U . . .
H11A H 0.9404 0.6069 0.3676 0.114 Uiso 1 1 calc R U . . .
C10A C 0.8944(3) 0.64745(17) 0.4258(3) 0.0814(13) Uani 1 1 d . U . . .
C14A C 0.8615(4) 0.61816(18) 0.4706(4) 0.0982(16) Uani 1 1 d . U . . .
H14C H 0.8632 0.6293 0.5270 0.118 Uiso 1 1 calc R U . . .
H14D H 0.8937 0.5944 0.4851 0.118 Uiso 1 1 calc R U . . .
C15A C 0.7769(4) 0.60729(17) 0.4099(4) 0.0923(15) Uani 1 1 d . U . . .
C16A C 0.7113(4) 0.62846(17) 0.4063(4) 0.0884(14) Uani 1 1 d . U . . .
C17A C 0.6340(4) 0.61831(18) 0.3479(4) 0.0980(16) Uani 1 1 d . U . . .
C21A C 0.5632(4) 0.6431(2) 0.3374(5) 0.1157(19) Uani 1 1 d . U . . .
H21A H 0.5710 0.6541 0.3961 0.139 Uiso 1 1 calc R U . . .
H21B H 0.5173 0.6260 0.3183 0.139 Uiso 1 1 calc R U . . .
C22A C 0.5469(3) 0.67697(17) 0.2691(4) 0.0911(14) Uani 1 1 d . U . . .
C23A C 0.5835(3) 0.71411(17) 0.2949(4) 0.0799(13) Uani 1 1 d . U . . .
C24A C 0.5718(3) 0.74416(16) 0.2321(4) 0.0835(14) Uani 1 1 d . U . . .
C25A C 0.5219(4) 0.7375(2) 0.1412(4) 0.1118(19) Uani 1 1 d . U . . .
H25A H 0.5130 0.7575 0.0983 0.134 Uiso 1 1 calc R U . . .
C28A C 0.6120(3) 0.78401(17) 0.2576(4) 0.0952(15) Uani 1 1 d . U . . .
H28A H 0.6188 0.7906 0.3190 0.114 Uiso 1 1 calc R U . . .
H28B H 0.5787 0.8042 0.2173 0.114 Uiso 1 1 calc R U . . .
C2A C 0.6921(3) 0.78441(15) 0.2520(4) 0.0886(14) Uani 1 1 d . U . . .
C1A C 0.7608(3) 0.77416(14) 0.3259(4) 0.0843(14) Uani 1 1 d . U . . .
C6A C 0.8345(3) 0.77334(15) 0.3207(4) 0.0925(15) Uani 1 1 d . U . . .
C7A C 0.9076(3) 0.75945(18) 0.3989(4) 0.1030(17) Uani 1 1 d . U . . .
H7A1 H 0.9033 0.7653 0.4558 0.124 Uiso 1 1 calc R U . . .
H7A2 H 0.9533 0.7734 0.3985 0.124 Uiso 1 1 calc R U . . .
C8A C 0.9176(3) 0.71530(17) 0.3910(3) 0.0844(14) Uani 1 1 d . U . . .
C9A C 0.8882(3) 0.68778(18) 0.4337(3) 0.0807(13) Uani 1 1 d . U . . .
C12A C 0.9663(3) 0.6607(2) 0.3345(4) 0.1046(18) Uani 1 1 d . U . . .
H12A H 0.9947 0.6516 0.3020 0.126 Uiso 1 1 calc R U . . .
C13A C 0.9566(3) 0.7003(2) 0.3416(4) 0.0959(16) Uani 1 1 d . U . . .
H13A H 0.9772 0.7178 0.3120 0.115 Uiso 1 1 calc R U . . .
C20A C 0.7639(4) 0.57362(19) 0.3560(5) 0.1074(17) Uani 1 1 d . U . . .
H20A H 0.8058 0.5578 0.3585 0.129 Uiso 1 1 calc R U . . .
C19A C 0.6867(5) 0.5640(2) 0.2981(6) 0.134(2) Uani 1 1 d . U . . .
H19A H 0.6782 0.5416 0.2616 0.160 Uiso 1 1 calc R U . . .
C18A C 0.6248(4) 0.5854(2) 0.2928(5) 0.125(2) Uani 1 1 d . U . . .
H18A H 0.5746 0.5783 0.2516 0.150 Uiso 1 1 calc R U . . .
C27A C 0.4980(4) 0.6718(2) 0.1792(5) 0.118(2) Uani 1 1 d . U . . .
H27A H 0.4724 0.6475 0.1614 0.142 Uiso 1 1 calc R U . . .
C26A C 0.4851(4) 0.7003(2) 0.1152(5) 0.128(2) Uani 1 1 d . U . . .
H26A H 0.4524 0.6953 0.0548 0.153 Uiso 1 1 calc R U . . .
C5A C 0.8372(4) 0.7846(2) 0.2407(5) 0.120(2) Uani 1 1 d . U . . .
H5A H 0.8855 0.7848 0.2357 0.144 Uiso 1 1 calc R U . . .
C4A C 0.7699(5) 0.7958(2) 0.1663(5) 0.137(2) Uani 1 1 d . U . . .
H4A H 0.7734 0.8034 0.1125 0.164 Uiso 1 1 calc R U . . .
C3A C 0.6981(4) 0.7955(2) 0.1726(5) 0.121(2) Uani 1 1 d . U . . .
H3A H 0.6531 0.8030 0.1226 0.145 Uiso 1 1 calc R U . . .
O1S O 0.7249(6) 0.6647(3) 0.0879(3) 0.232(4) Uani 1 1 d D U . . .
H1OS H 0.7535 0.6460 0.0892 0.348 Uiso 1 1 calc R U . . .
C1S C 0.7262(7) 0.6716(3) 0.1881(6) 0.195(4) Uani 1 1 d D U . . .
H1SB H 0.7250 0.6463 0.2152 0.292 Uiso 1 1 calc R U . . .
H1SA H 0.6810 0.6869 0.1833 0.292 Uiso 1 1 calc R U . . .
H1SC H 0.7733 0.6855 0.2252 0.292 Uiso 1 1 calc R U . . .
C2S C 0.7771(6) 0.5000 0.8040(7) 0.143(4) Uani 1 2 d DS TU P . .
H2SB H 0.7262 0.4903 0.8163 0.214 Uiso 0.5 1 d R U P . .
H2SA H 0.7668 0.5299 0.7758 0.214 Uiso 0.5 1 d R U P . .
H2SC H 0.7863 0.4798 0.7563 0.214 Uiso 0.5 1 d R U P . .
O2S O 0.8498(6) 0.5000 0.8971(4) 0.228(5) Uani 1 2 d DS TU P . .
H2OS H 0.8592 0.4728 0.9229 0.341 Uiso 0.5 1 d R U P . .
C3S C 0.5008(10) 0.8638(3) 0.0387(8) 0.188(10) Uani 0.5 1 d D U P . .
H3S1 H 0.4929 0.8595 0.0934 0.283 Uiso 0.5 1 d R U P . .
H3S2 H 0.4587 0.8798 -0.0024 0.283 Uiso 0.5 1 d R U P . .
H3S3 H 0.5502 0.8771 0.0530 0.283 Uiso 0.5 1 d R U P . .
O3S O 0.5000 0.8258(3) 0.0000 0.319(10) Uani 1 2 d DS TU P . .
H3OS H 0.4767 0.8100 0.0192 0.479 Uiso 0.5 1 calc R 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
O1W H2W 0.8602 . ?
O1W H1W 0.9675 . ?
O1B C1B 1.319(10) . ?
O1B H1OB 0.8200 . ?
O1B H2OB 0.9925 . ?
O4A C23A 1.358(6) . ?
O4A H4OA 0.8200 . ?
O1A C1A 1.370(6) . ?
O1A H1OA 0.8200 . ?
O2A C9A 1.412(6) . ?
O2A H2OA 0.8200 . ?
O3A C16A 1.373(7) . ?
O3A H3OA 0.8200 . ?
C13B C12B 1.342(11) . ?
C13B C8B 1.387(13) . ?
C13B H13B 0.9300 . ?
C8B C9B 1.409(12) . ?
C8B C7B 1.541(11) . ?
C7B C6B 1.496(12) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C6B C5B 1.373(13) . ?
C6B C1B 1.485(12) . ?
C1B C2B 1.401(10) . ?
C2B C3B 1.439(10) . ?
C2B C15B 1.475(8) . ?
C15B C2B 1.475(8) 6_565 ?
C15B H15A 0.9700 . ?
C15B H15B 0.9700 . ?
C5B C4B 1.378(13) . ?
C5B H5B 0.9300 . ?
C9B C10B 1.345(10) . ?
C9B O2B 1.354(9) . ?
C10B C11B 1.423(10) . ?
C10B C14B 1.519(9) . ?
C11B C12B 1.401(11) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C14B C10B 1.519(9) 6_565 ?
C14B H14A 0.9700 . ?
C14B H14B 0.9700 . ?
O2B H3OB 0.8200 . ?
O2B H4OB 0.9953 . ?
C4B C3B 1.373(10) . ?
C4B H4B 0.9300 . ?
C3B H3B 0.9300 . ?
C11A C12A 1.366(8) . ?
C11A C10A 1.396(7) . ?
C11A H11A 0.9300 . ?
C10A C9A 1.373(8) . ?
C10A C14A 1.490(8) . ?
C14A C15A 1.521(8) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A C20A 1.388(8) . ?
C15A C16A 1.391(8) . ?
C16A C17A 1.402(8) . ?
C17A C18A 1.386(9) . ?
C17A C21A 1.505(9) . ?
C21A C22A 1.529(8) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C27A 1.374(9) . ?
C22A C23A 1.404(7) . ?
C23A C24A 1.384(7) . ?
C24A C25A 1.399(7) . ?
C24A C28A 1.510(8) . ?
C25A C26A 1.407(9) . ?
C25A H25A 0.9300 . ?
C28A C2A 1.523(8) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C2A C3A 1.379(8) . ?
C2A C1A 1.391(8) . ?
C1A C6A 1.402(7) . ?
C6A C5A 1.363(8) . ?
C6A C7A 1.505(8) . ?
C7A C8A 1.510(8) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C13A 1.368(8) . ?
C8A C9A 1.390(7) . ?
C12A C13A 1.358(8) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C20A C19A 1.395(9) . ?
C20A H20A 0.9300 . ?
C19A C18A 1.328(10) . ?
C19A H19A 0.9300 . ?
C18A H18A 0.9300 . ?
C27A C26A 1.358(9) . ?
C27A H27A 0.9300 . ?
C26A H26A 0.9300 . ?
C5A C4A 1.389(10) . ?
C5A H5A 0.9300 . ?
C4A C3A 1.374(9) . ?
C4A H4A 0.9300 . ?
C3A H3A 0.9300 . ?
O1S C1S 1.619(9) . ?
O1S H1OS 0.8202 . ?
C1S H1SB 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S O2S 1.561(10) . ?
C2S H2SB 1.0894 . ?
C2S H2SA 1.0896 . ?
C2S H2SC 1.0896 . ?
O2S H2OS 0.9913 . ?
C3S O3S 1.419(13) . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
O3S H3OS 0.8200 . ?

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
H2W O1W H1W 103.3 . . ?
C1B O1B H1OB 109.9 . . ?
C1B O1B H2OB 119.5 . . ?
H1OB O1B H2OB 130.6 . . ?
C23A O4A H4OA 109.4 . . ?
C1A O1A H1OA 109.5 . . ?
C9A O2A H2OA 109.4 . . ?
C16A O3A H3OA 109.5 . . ?
C12B C13B C8B 124.1(10) . . ?
C12B C13B H13B 118.0 . . ?
C8B C13B H13B 117.9 . . ?
C13B C8B C9B 117.5(8) . . ?
C13B C8B C7B 120.2(11) . . ?
C9B C8B C7B 122.2(9) . . ?
C6B C7B C8B 110.6(6) . . ?
C6B C7B H7B1 109.2 . . ?
C8B C7B H7B1 109.6 . . ?
C6B C7B H7B2 109.9 . . ?
C8B C7B H7B2 109.4 . . ?
H7B1 C7B H7B2 108.1 . . ?
C5B C6B C1B 118.2(9) . . ?
C5B C6B C7B 124.1(10) . . ?
C1B C6B C7B 117.5(10) . . ?
O1B C1B C2B 122.2(8) . . ?
O1B C1B C6B 120.7(8) . . ?
C2B C1B C6B 117.1(9) . . ?
C1B C2B C3B 120.5(7) . . ?
C1B C2B C15B 121.0(8) . . ?
C3B C2B C15B 118.4(7) . . ?
C2B C15B C2B 111.6(7) . 6_565 ?
C2B C15B H15A 109.4 . . ?
C2B C15B H15A 109.4 6_565 . ?
C2B C15B H15B 109.2 . . ?
C2B C15B H15B 109.2 6_565 . ?
H15A C15B H15B 108.0 . . ?
C4B C5B C6B 124.5(10) . . ?
C4B C5B H5B 117.4 . . ?
C6B C5B H5B 118.0 . . ?
C10B C9B O2B 120.8(10) . . ?
C10B C9B C8B 122.1(9) . . ?
O2B C9B C8B 117.1(8) . . ?
C9B C10B C11B 117.3(9) . . ?
C9B C10B C14B 121.2(9) . . ?
C11B C10B C14B 121.5(8) . . ?
C12B C11B C10B 122.5(7) . . ?
C12B C11B H11B 118.7 . . ?
C10B C11B H11B 118.8 . . ?
C13B C12B C11B 116.5(9) . . ?
C13B C12B H12B 121.6 . . ?
C11B C12B H12B 121.8 . . ?
C10B C14B C10B 109.6(8) 6_565 . ?
C10B C14B H14A 109.7 6_565 . ?
C10B C14B H14A 109.7 . . ?
C10B C14B H14B 109.8 6_565 . ?
C10B C14B H14B 109.8 . . ?
H14A C14B H14B 108.2 . . ?
C9B O2B H3OB 109.6 . . ?
C9B O2B H4OB 124.0 . . ?
H3OB O2B H4OB 126.3 . . ?
C5B C4B C3B 118.3(10) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 120.6 . . ?
C4B C3B C2B 121.2(8) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.4 . . ?
C12A C11A C10A 119.9(6) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.0 . . ?
C9A C10A C11A 117.5(5) . . ?
C9A C10A C14A 123.0(5) . . ?
C11A C10A C14A 119.6(5) . . ?
C10A C14A C15A 111.5(4) . . ?
C10A C14A H14C 109.3 . . ?
C15A C14A H14C 109.3 . . ?
C10A C14A H14D 109.3 . . ?
C15A C14A H14D 109.3 . . ?
H14C C14A H14D 108.0 . . ?
C20A C15A C16A 117.6(6) . . ?
C20A C15A C14A 118.2(6) . . ?
C16A C15A C14A 124.2(6) . . ?
O3A C16A C15A 119.5(5) . . ?
O3A C16A C17A 117.5(6) . . ?
C15A C16A C17A 122.9(6) . . ?
C18A C17A C16A 117.0(6) . . ?
C18A C17A C21A 119.5(6) . . ?
C16A C17A C21A 123.3(6) . . ?
C17A C21A C22A 113.9(5) . . ?
C17A C21A H21A 108.8 . . ?
C22A C21A H21A 108.8 . . ?
C17A C21A H21B 108.8 . . ?
C22A C21A H21B 108.7 . . ?
H21A C21A H21B 107.7 . . ?
C27A C22A C23A 117.5(6) . . ?
C27A C22A C21A 121.1(6) . . ?
C23A C22A C21A 121.4(5) . . ?
O4A C23A C24A 119.0(5) . . ?
O4A C23A C22A 119.6(5) . . ?
C24A C23A C22A 121.3(5) . . ?
C23A C24A C25A 119.3(5) . . ?
C23A C24A C28A 122.4(5) . . ?
C25A C24A C28A 118.3(5) . . ?
C24A C25A C26A 119.4(6) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.3 . . ?
C24A C28A C2A 112.3(4) . . ?
C24A C28A H28A 109.1 . . ?
C2A C28A H28A 109.1 . . ?
C24A C28A H28B 109.2 . . ?
C2A C28A H28B 109.1 . . ?
H28A C28A H28B 107.9 . . ?
C3A C2A C1A 118.2(6) . . ?
C3A C2A C28A 120.1(6) . . ?
C1A C2A C28A 121.7(5) . . ?
O1A C1A C2A 119.3(5) . . ?
O1A C1A C6A 118.5(5) . . ?
C2A C1A C6A 122.2(6) . . ?
C5A C6A C1A 117.3(6) . . ?
C5A C6A C7A 120.9(6) . . ?
C1A C6A C7A 121.8(6) . . ?
C6A C7A C8A 109.6(4) . . ?
C6A C7A H7A1 109.8 . . ?
C8A C7A H7A1 109.7 . . ?
C6A C7A H7A2 109.8 . . ?
C8A C7A H7A2 109.8 . . ?
H7A1 C7A H7A2 108.2 . . ?
C13A C8A C9A 116.4(5) . . ?
C13A C8A C7A 121.6(5) . . ?
C9A C8A C7A 121.9(5) . . ?
C10A C9A C8A 123.3(5) . . ?
C10A C9A O2A 119.0(5) . . ?
C8A C9A O2A 117.7(5) . . ?
C13A C12A C11A 120.7(6) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C12A C13A C8A 122.1(5) . . ?
C12A C13A H13A 119.0 . . ?
C8A C13A H13A 118.9 . . ?
C15A C20A C19A 118.7(7) . . ?
C15A C20A H20A 120.7 . . ?
C19A C20A H20A 120.7 . . ?
C18A C19A C20A 123.0(8) . . ?
C18A C19A H19A 118.5 . . ?
C20A C19A H19A 118.5 . . ?
C19A C18A C17A 120.7(7) . . ?
C19A C18A H18A 119.6 . . ?
C17A C18A H18A 119.6 . . ?
C26A C27A C22A 123.3(6) . . ?
C26A C27A H27A 118.4 . . ?
C22A C27A H27A 118.4 . . ?
C27A C26A C25A 119.2(6) . . ?
C27A C26A H26A 120.4 . . ?
C25A C26A H26A 120.4 . . ?
C6A C5A C4A 121.9(6) . . ?
C6A C5A H5A 119.0 . . ?
C4A C5A H5A 119.1 . . ?
C3A C4A C5A 119.7(7) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.1 . . ?
C4A C3A C2A 120.7(6) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C1S O1S H1OS 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
H1SB C1S H1SA 109.5 . . ?
O1S C1S H1SC 109.4 . . ?
H1SB C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
O2S C2S H2SB 107.6 . . ?
O2S C2S H2SA 109.8 . . ?
H2SB C2S H2SA 109.5 . . ?
O2S C2S H2SC 111.0 . . ?
H2SB C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
C2S O2S H2OS 109.8 . . ?
O3S C3S H3S1 106.8 . . ?
O3S C3S H3S2 110.0 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 111.6 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3OS 109.5 . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.130

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1511508'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 O6 S2'
_chemical_formula_weight         580.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.286(3)
_cell_length_b                   18.154(3)
_cell_length_c                   18.412(3)
_cell_angle_alpha                114.488(9)
_cell_angle_beta                 93.801(9)
_cell_angle_gamma                116.859(9)
_cell_volume                     4456.4(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    39564
_cell_measurement_theta_min      1.390
_cell_measurement_theta_max      25.037

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.989

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  KappaCCD
_diffrn_reflns_number            39564
_diffrn_reflns_av_unetI/netI     0.1481
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.390
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             15426
_reflns_number_gt                4904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15426
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2972
_refine_ls_R_factor_gt           0.1415
_refine_ls_wR_factor_ref         0.4586
_refine_ls_wR_factor_gt          0.3582
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
S1E S 0.7261(6) 0.0887(6) 0.7668(5) 0.283(4) Uani 1 1 d . . . . .
O4A O 0.7385(5) 0.5680(6) 0.3617(5) 0.113(2) Uani 1 1 d . . . . .
H4A1 H 0.7581 0.6198 0.4038 0.170 Uiso 1 1 calc R U . . .
O1A O 0.6641(4) 0.5383(6) 0.2140(5) 0.104(2) Uani 1 1 d . . . . .
H1A H 0.6647 0.5224 0.2496 0.156 Uiso 1 1 calc R U . . .
S1F S 0.2050(8) 0.1048(9) 0.3230(7) 0.385(7) Uani 1 1 d . . . . .
S1D S 0.0218(3) 0.3974(3) 0.0838(3) 0.1307(12) Uani 1 1 d . . . . .
O1SA O 0.0557(6) 0.6716(8) 0.1438(5) 0.157(4) Uani 1 1 d . . . . .
O1B O 0.8772(4) 0.0295(4) 0.2620(4) 0.0858(18) Uani 1 1 d . . . . .
H1B H 0.8350 -0.0106 0.2680 0.129 Uiso 1 1 calc R U . . .
O2B O 0.9298(4) -0.0205(4) 0.1244(4) 0.0832(18) Uani 1 1 d . . . . .
H2B H 0.9514 0.0099 0.1757 0.125 Uiso 1 1 calc R U . . .
O2C O 0.2701(4) 0.5869(5) 0.2207(4) 0.093(2) Uani 1 1 d . . . . .
H2C H 0.2926 0.6427 0.2328 0.140 Uiso 1 1 calc R U . . .
O3C O 0.3532(5) 0.7708(5) 0.3408(4) 0.097(2) Uani 1 1 d . . . . .
H3C H 0.3307 0.7860 0.3780 0.145 Uiso 1 1 calc R U . . .
S1B S 0.6670(5) 0.0999(5) 0.0504(5) 0.221(3) Uani 1 1 d D . . . .
S1C S 0.5637(5) 0.6067(5) 0.4121(6) 0.288(5) Uani 1 1 d . . . . .
C1SC C 0.4744(9) 0.6259(10) 0.4117(9) 0.140(5) Uani 1 1 d . . . . .
H1S1 H 0.4245 0.5756 0.3611 0.211 Uiso 1 1 calc R U . . .
H1S2 H 0.4548 0.6271 0.4595 0.211 Uiso 1 1 calc R U . . .
H1S3 H 0.4943 0.6858 0.4141 0.211 Uiso 1 1 calc R U . . .
O1SC O 0.6394(10) 0.6623(11) 0.4716(11) 0.280(8) Uani 1 1 d . . . . .
C18J C 1.0559(12) 0.8356(9) 0.4888(7) 0.130(5) Uani 1 1 d . . . . .
H18J H 1.0901 0.8206 0.5146 0.156 Uiso 1 1 calc R U . . .
C17A C 0.9607(11) 0.7863(9) 0.4716(7) 0.116(4) Uani 1 1 d . . . . .
C21A C 0.9131(9) 0.7061(9) 0.4905(7) 0.127(5) Uani 1 1 d . . . . .
H21A H 0.9506 0.7217 0.5425 0.153 Uiso 1 1 calc R U . . .
H21B H 0.8554 0.6986 0.4979 0.153 Uiso 1 1 calc R U . . .
C22A C 0.8960(9) 0.6140(8) 0.4202(7) 0.096(4) Uani 1 1 d . . . . .
C23A C 0.8074(8) 0.5477(10) 0.3547(8) 0.089(3) Uani 1 1 d . . . . .
C24A C 0.7882(7) 0.4664(8) 0.2897(7) 0.084(3) Uani 1 1 d . . . . .
C28A C 0.6963(6) 0.3998(7) 0.2199(6) 0.094(3) Uani 1 1 d . . . . .
H28A H 0.6800 0.3344 0.1992 0.113 Uiso 1 1 calc R U . . .
H28B H 0.6499 0.4070 0.2432 0.113 Uiso 1 1 calc R U . . .
C2A C 0.6967(6) 0.4183(8) 0.1471(7) 0.086(3) Uani 1 1 d . . . . .
C3A C 0.7104(7) 0.3658(8) 0.0776(9) 0.111(4) Uani 1 1 d . . . . .
H3A H 0.7181 0.3172 0.0745 0.133 Uiso 1 1 calc R U . . .
C4A C 0.7132(8) 0.3839(10) 0.0087(7) 0.117(4) Uani 1 1 d . . . . .
H4A H 0.7236 0.3485 -0.0386 0.141 Uiso 1 1 calc R U . . .
C5A C 0.7002(7) 0.4548(9) 0.0149(8) 0.097(3) Uani 1 1 d . . . . .
H5A H 0.7008 0.4663 -0.0298 0.116 Uiso 1 1 calc R U . . .
C26A C 0.9385(8) 0.5052(10) 0.3437(10) 0.109(4) Uani 1 1 d . . . . .
H26A H 0.9828 0.4893 0.3375 0.131 Uiso 1 1 calc R U . . .
C27A C 0.9576(9) 0.5830(11) 0.4089(9) 0.108(4) Uani 1 1 d . . . . .
H27A H 1.0142 0.6198 0.4498 0.129 Uiso 1 1 calc R U . . .
C19A C 1.0990(11) 0.9040(10) 0.4688(9) 0.151(6) Uani 1 1 d . . . . .
H19A H 1.1624 0.9392 0.4844 0.181 Uiso 1 1 calc R U . . .
C20A C 1.0455(13) 0.9215(8) 0.4229(8) 0.135(5) Uani 1 1 d . . . . .
H20A H 1.0754 0.9663 0.4064 0.162 Uiso 1 1 calc R U . . .
C15A C 0.9525(12) 0.8753(8) 0.4024(8) 0.111(4) Uani 1 1 d . . . . .
C14A C 0.9018(12) 0.8945(9) 0.3528(8) 0.138(5) Uani 1 1 d . . . . .
H14A H 0.9398 0.9598 0.3650 0.165 Uiso 1 1 calc R U . . .
H14B H 0.8481 0.8882 0.3696 0.165 Uiso 1 1 calc R U . . .
C10A C 0.8727(10) 0.8287(9) 0.2602(8) 0.096(3) Uani 1 1 d . . . . .
C9A C 0.7910(9) 0.7433(9) 0.2161(9) 0.093(3) Uani 1 1 d . . . . .
C8A C 0.7681(8) 0.6819(9) 0.1325(8) 0.089(3) Uani 1 1 d . . . . .
C7A C 0.6763(8) 0.5864(9) 0.0846(7) 0.107(4) Uani 1 1 d . . . . .
H7A1 H 0.6313 0.5907 0.1121 0.128 Uiso 1 1 calc R U . . .
H7A2 H 0.6549 0.5725 0.0278 0.128 Uiso 1 1 calc R U . . .
C6A C 0.6865(6) 0.5081(9) 0.0821(7) 0.089(3) Uani 1 1 d . . . . .
C25A C 0.8553(9) 0.4460(8) 0.2840(8) 0.106(4) Uani 1 1 d . . . . .
H25A H 0.8438 0.3902 0.2382 0.127 Uiso 1 1 calc R U . . .
C1A C 0.6823(6) 0.4856(8) 0.1477(6) 0.078(3) Uani 1 1 d . . . . .
C13A C 0.8307(9) 0.7095(10) 0.0910(8) 0.103(3) Uani 1 1 d . . . . .
H13A H 0.8152 0.6698 0.0336 0.124 Uiso 1 1 calc R U . . .
C12A C 0.9129(10) 0.7916(10) 0.1309(9) 0.110(4) Uani 1 1 d . . . . .
H12A H 0.9544 0.8072 0.1022 0.132 Uiso 1 1 calc R U . . .
C11A C 0.9334(8) 0.8502(9) 0.2135(9) 0.104(3) Uani 1 1 d . . . . .
H11A H 0.9897 0.9072 0.2411 0.124 Uiso 1 1 calc R U . . .
O2A O 0.7324(6) 0.7224(6) 0.2602(5) 0.121(3) Uani 1 1 d . . . . .
H2A H 0.6857 0.6705 0.2290 0.182 Uiso 1 1 calc R U . . .
C16A C 0.9130(11) 0.8096(10) 0.4279(7) 0.110(4) Uani 1 1 d . . . . .
O3A O 0.8203(8) 0.7596(7) 0.4087(5) 0.137(3) Uani 1 1 d . . . . .
H3A1 H 0.7981 0.7759 0.3821 0.205 Uiso 1 1 calc R U . . .
C1SD C -0.0846(9) 0.3728(11) 0.0461(9) 0.161(6) Uani 1 1 d . . . . .
H1S4 H -0.1029 0.3409 -0.0142 0.241 Uiso 1 1 calc R U . . .
H1S5 H -0.1269 0.3325 0.0638 0.241 Uiso 1 1 calc R U . . .
H1S6 H -0.0840 0.4312 0.0674 0.241 Uiso 1 1 calc R U . . .
C2SD C 0.0837(9) 0.4856(10) 0.0586(9) 0.147(5) Uani 1 1 d . . . . .
H2S1 H 0.0732 0.4567 -0.0010 0.220 Uiso 1 1 calc R U . . .
H2S2 H 0.0644 0.5304 0.0758 0.220 Uiso 1 1 calc R U . . .
H2S3 H 0.1476 0.5180 0.0871 0.220 Uiso 1 1 calc R U . . .
O1SD O 0.0411(6) 0.4472(7) 0.1786(5) 0.146(3) Uani 1 1 d . . . . .
C1SA C -0.0610(9) 0.6418(10) 0.2277(9) 0.146(5) Uani 1 1 d . . . . .
H1S7 H -0.0687 0.6686 0.2818 0.218 Uiso 1 1 calc R U . . .
H1S8 H -0.1055 0.6341 0.1865 0.218 Uiso 1 1 calc R U . . .
H1S9 H -0.0691 0.5809 0.2128 0.218 Uiso 1 1 calc R U . . .
S1A S 0.0483(3) 0.7180(3) 0.2310(3) 0.1384(13) Uani 1 1 d . . . . .
C2SA C 0.0997(11) 0.6859(14) 0.2857(11) 0.188(8) Uani 1 1 d . . . . .
H2S4 H 0.0984 0.7123 0.3426 0.282 Uiso 1 1 calc R U . . .
H2S5 H 0.0673 0.6177 0.2594 0.282 Uiso 1 1 calc R U . . .
H2S6 H 0.1618 0.7099 0.2856 0.282 Uiso 1 1 calc R U . . .
C4B C 0.8722(9) 0.2751(8) 0.3520(6) 0.097(3) Uani 1 1 d . . . . .
H4B H 0.8711 0.3307 0.3726 0.117 Uiso 1 1 calc R U . . .
C3B C 0.8058(8) 0.1965(8) 0.3551(6) 0.089(3) Uani 1 1 d . . . . .
H3B H 0.7610 0.2004 0.3790 0.107 Uiso 1 1 calc R U . . .
C2B C 0.8061(7) 0.1154(7) 0.3239(5) 0.075(3) Uani 1 1 d . . . . .
C28B C 0.7293(6) 0.0294(7) 0.3246(6) 0.088(3) Uani 1 1 d . . . . .
H28C H 0.7536 -0.0059 0.3341 0.106 Uiso 1 1 calc R U . . .
H28D H 0.7065 0.0516 0.3706 0.106 Uiso 1 1 calc R U . . .
C24B C 0.6516(7) -0.0361(8) 0.2433(7) 0.084(3) Uani 1 1 d . . . . .
C23B C 0.6469(6) -0.1145(6) 0.1780(6) 0.064(2) Uani 1 1 d . . . . .
C22B C 0.5775(7) -0.1728(6) 0.1024(6) 0.073(3) Uani 1 1 d . . . . .
C21B C 0.5706(6) -0.2569(6) 0.0288(6) 0.086(3) Uani 1 1 d . . . . .
H21C H 0.5068 -0.3068 -0.0003 0.104 Uiso 1 1 calc R U . . .
H21D H 0.6003 -0.2818 0.0495 0.104 Uiso 1 1 calc R U . . .
C17B C 0.6141(6) -0.2311(6) -0.0331(7) 0.081(3) Uani 1 1 d . . . . .
C18B C 0.5647(8) -0.2483(8) -0.1029(8) 0.113(4) Uani 1 1 d . . . . .
H18B H 0.5016 -0.2798 -0.1154 0.136 Uiso 1 1 calc R U . . .
C19B C 0.6033(9) -0.2211(11) -0.1582(8) 0.149(6) Uani 1 1 d . . . . .
H19B H 0.5675 -0.2330 -0.2064 0.179 Uiso 1 1 calc R U . . .
C20B C 0.6958(8) -0.1765(8) -0.1388(7) 0.114(4) Uani 1 1 d . . . . .
H20B H 0.7226 -0.1571 -0.1748 0.137 Uiso 1 1 calc R U . . .
C15B C 0.7511(6) -0.1586(6) -0.0702(6) 0.076(3) Uani 1 1 d . . . . .
C16B C 0.7095(7) -0.1862(6) -0.0180(6) 0.075(3) Uani 1 1 d . . . . .
C27B C 0.5120(7) -0.1501(8) 0.0923(7) 0.091(3) Uani 1 1 d . . . . .
H27B H 0.4660 -0.1869 0.0412 0.110 Uiso 1 1 calc R U . . .
C26B C 0.5142(8) -0.0743(10) 0.1566(9) 0.112(4) Uani 1 1 d . . . . .
H26B H 0.4702 -0.0597 0.1497 0.135 Uiso 1 1 calc R U . . .
C25B C 0.5830(8) -0.0210(8) 0.2309(8) 0.104(4) Uani 1 1 d . . . . .
H25B H 0.5828 0.0283 0.2753 0.125 Uiso 1 1 calc R U . . .
O4B O 0.7117(5) -0.1346(4) 0.1913(4) 0.0900(19) Uani 1 1 d . . . . .
H4B1 H 0.7221 -0.1576 0.1471 0.135 Uiso 1 1 calc R U . . .
C1B C 0.8733(6) 0.1110(6) 0.2913(5) 0.065(2) Uani 1 1 d . . . . .
C6B C 0.9412(6) 0.1874(6) 0.2862(5) 0.068(2) Uani 1 1 d . . . . .
C7B C 1.0112(6) 0.1790(6) 0.2452(6) 0.078(3) Uani 1 1 d . . . . .
H7B1 H 1.0267 0.1388 0.2564 0.094 Uiso 1 1 calc R U . . .
H7B2 H 1.0662 0.2415 0.2695 0.094 Uiso 1 1 calc R U . . .
C8B C 0.9774(5) 0.1372(6) 0.1509(6) 0.067(2) Uani 1 1 d . . . . .
C9B C 0.9358(5) 0.0394(6) 0.0952(6) 0.065(2) Uani 1 1 d . . . . .
C10B C 0.9025(6) -0.0006(6) 0.0085(6) 0.069(2) Uani 1 1 d . . . . .
C14B C 0.8534(6) -0.1078(6) -0.0521(6) 0.085(3) Uani 1 1 d . . . . .
H14C H 0.8669 -0.1185 -0.1045 0.102 Uiso 1 1 calc R U . . .
H14D H 0.8768 -0.1353 -0.0284 0.102 Uiso 1 1 calc R U . . .
C11B C 0.9121(6) 0.0594(7) -0.0204(6) 0.083(3) Uani 1 1 d . . . . .
H11B H 0.8915 0.0344 -0.0781 0.100 Uiso 1 1 calc R U . . .
C12B C 0.9506(7) 0.1545(8) 0.0309(7) 0.084(3) Uani 1 1 d . . . . .
H12B H 0.9554 0.1938 0.0091 0.101 Uiso 1 1 calc R U . . .
C13B C 0.9822(6) 0.1911(6) 0.1159(7) 0.078(3) Uani 1 1 d . . . . .
H13B H 1.0082 0.2561 0.1513 0.094 Uiso 1 1 calc R U . . .
C5B C 0.9385(7) 0.2692(7) 0.3184(6) 0.088(3) Uani 1 1 d . . . . .
H5B H 0.9832 0.3219 0.3173 0.106 Uiso 1 1 calc R U . . .
O3B O 0.7587(4) -0.1747(4) 0.0506(5) 0.091(2) Uani 1 1 d . . . . .
H3B1 H 0.8127 -0.1500 0.0534 0.137 Uiso 1 1 calc R U . . .
C27C C 0.4490(8) 0.8291(9) 0.6249(7) 0.103(4) Uani 1 1 d . . . . .
H27C H 0.5033 0.8876 0.6574 0.124 Uiso 1 1 calc R U . . .
C22C C 0.3974(8) 0.8083(8) 0.5513(7) 0.088(3) Uani 1 1 d . . . . .
C23C C 0.3153(7) 0.7180(8) 0.5072(6) 0.080(3) Uani 1 1 d . . . . .
C24C C 0.2846(7) 0.6516(7) 0.5304(6) 0.080(3) Uani 1 1 d . . . . .
C28C C 0.1994(7) 0.5543(8) 0.4796(7) 0.103(4) Uani 1 1 d . . . . .
H28E H 0.1528 0.5593 0.4534 0.124 Uiso 1 1 calc R U . . .
H28F H 0.1768 0.5301 0.5167 0.124 Uiso 1 1 calc R U . . .
C2C C 0.2162(6) 0.4829(7) 0.4107(6) 0.076(3) Uani 1 1 d . . . . .
C1C C 0.2001(6) 0.4698(7) 0.3304(7) 0.072(2) Uani 1 1 d . . . . .
C6C C 0.2229(6) 0.4128(6) 0.2705(6) 0.075(3) Uani 1 1 d . . . . .
C7C C 0.2120(6) 0.4001(6) 0.1834(6) 0.083(3) Uani 1 1 d . . . . .
H7C1 H 0.1669 0.4141 0.1701 0.100 Uiso 1 1 calc R U . . .
H7C2 H 0.1900 0.3342 0.1430 0.100 Uiso 1 1 calc R U . . .
C8C C 0.3045(6) 0.4668(6) 0.1759(5) 0.068(2) Uani 1 1 d . . . . .
C13C C 0.3603(7) 0.4351(7) 0.1510(6) 0.085(3) Uani 1 1 d . . . . .
H13C H 0.3419 0.3723 0.1343 0.102 Uiso 1 1 calc R U . . .
C5C C 0.2582(7) 0.3680(7) 0.2934(9) 0.100(3) Uani 1 1 d . . . . .
H5C H 0.2733 0.3284 0.2546 0.120 Uiso 1 1 calc R U . . .
C4C C 0.2710(8) 0.3820(9) 0.3740(10) 0.104(4) Uani 1 1 d . . . . .
H4C H 0.2935 0.3506 0.3887 0.125 Uiso 1 1 calc R U . . .
C3C C 0.2516(8) 0.4397(9) 0.4302(8) 0.103(3) Uani 1 1 d . . . . .
H3C1 H 0.2631 0.4502 0.4848 0.123 Uiso 1 1 calc R U . . .
C21C C 0.4273(9) 0.8790(7) 0.5217(7) 0.111(4) Uani 1 1 d . . . . .
H21E H 0.4634 0.9429 0.5700 0.133 Uiso 1 1 calc R U . . .
H21F H 0.3739 0.8730 0.4928 0.133 Uiso 1 1 calc R U . . .
C17C C 0.4839(9) 0.8651(7) 0.4625(8) 0.096(3) Uani 1 1 d . . . . .
C18C C 0.5775(9) 0.9033(7) 0.4948(7) 0.113(4) Uani 1 1 d . . . . .
H18C H 0.6060 0.9416 0.5526 0.136 Uiso 1 1 calc R U . . .
C19C C 0.6273(8) 0.8852(8) 0.4434(9) 0.126(5) Uani 1 1 d . . . . .
H19C H 0.6888 0.9096 0.4665 0.151 Uiso 1 1 calc R U . . .
C20C C 0.5872(7) 0.8304(7) 0.3559(8) 0.098(3) Uani 1 1 d . . . . .
H20C H 0.6215 0.8198 0.3206 0.118 Uiso 1 1 calc R U . . .
C15C C 0.4936(7) 0.7920(6) 0.3234(6) 0.082(3) Uani 1 1 d . . . . .
C14C C 0.4466(7) 0.7257(7) 0.2272(6) 0.088(3) Uani 1 1 d . . . . .
H14E H 0.3943 0.7290 0.2110 0.105 Uiso 1 1 calc R U . . .
H14F H 0.4889 0.7477 0.1984 0.105 Uiso 1 1 calc R U . . .
C10C C 0.4162(6) 0.6252(7) 0.2009(5) 0.072(3) Uani 1 1 d . . . . .
C9C C 0.3304(6) 0.5590(7) 0.1986(5) 0.069(2) Uani 1 1 d . . . . .
O1C O 0.1627(4) 0.5159(5) 0.3163(4) 0.0858(19) Uani 1 1 d . . . . .
H1C H 0.1559 0.5045 0.2676 0.129 Uiso 1 1 calc R U . . .
C12C C 0.4451(8) 0.4962(8) 0.1504(7) 0.103(3) Uani 1 1 d . . . . .
H12C H 0.4842 0.4749 0.1337 0.124 Uiso 1 1 calc R U . . .
C11C C 0.4706(7) 0.5887(8) 0.1749(6) 0.092(3) Uani 1 1 d . . . . .
H11C H 0.5275 0.6288 0.1739 0.111 Uiso 1 1 calc R U . . .
C16C C 0.4443(8) 0.8098(6) 0.3761(7) 0.079(3) Uani 1 1 d . . . . .
C26C C 0.4178(10) 0.7603(12) 0.6499(8) 0.126(4) Uani 1 1 d . . . . .
H26C H 0.4531 0.7742 0.6994 0.151 Uiso 1 1 calc R U . . .
C25C C 0.3384(9) 0.6743(9) 0.6053(7) 0.108(4) Uani 1 1 d . . . . .
H25C H 0.3201 0.6310 0.6245 0.130 Uiso 1 1 calc R U . . .
O4C O 0.2627(5) 0.7011(4) 0.4341(4) 0.092(2) Uani 1 1 d . . . . .
H4C1 H 0.2157 0.6484 0.4124 0.139 Uiso 1 1 calc R U . . .
O1SB O 0.7206(13) 0.1749(11) 0.0341(12) 0.281(9) Uani 1 1 d . . . . .
C2SC C 0.5158(11) 0.4902(12) 0.3652(12) 0.195(8) Uani 1 1 d . . . . .
H2S7 H 0.4597 0.4600 0.3223 0.292 Uiso 1 1 calc R U . . .
H2S8 H 0.5563 0.4731 0.3401 0.292 Uiso 1 1 calc R U . . .
H2S9 H 0.5033 0.4696 0.4057 0.292 Uiso 1 1 calc R U . . .
C2SF C 0.3235(13) 0.1663(15) 0.3425(11) 0.210(8) Uani 1 1 d . . . . .
H2SX H 0.3539 0.1980 0.4015 0.315 Uiso 1 1 calc R U . . .
H2SY H 0.3410 0.1220 0.3120 0.315 Uiso 1 1 calc R U . . .
H2SZ H 0.3405 0.2127 0.3246 0.315 Uiso 1 1 calc R U . . .
C2SE C 0.7085(13) 0.1701(16) 0.8103(18) 0.274(14) Uani 1 1 d . . . . .
H2SK H 0.7608 0.2291 0.8216 0.411 Uiso 1 1 calc R U . . .
H2SL H 0.6559 0.1573 0.7742 0.411 Uiso 1 1 calc R U . . .
H2SM H 0.6980 0.1747 0.8621 0.411 Uiso 1 1 calc R U . . .
C1SB C 0.7334(11) 0.0788(18) 0.0986(13) 0.230(10) Uani 1 1 d . . . . .
H1SX H 0.6960 0.0282 0.1090 0.276 Uiso 1 1 calc R U . . .
H1SY H 0.7674 0.0606 0.0635 0.276 Uiso 1 1 calc R U . . .
H1SZ H 0.7748 0.1354 0.1510 0.276 Uiso 1 1 calc R U . . .
C1SE C 0.8069(14) 0.1120(15) 0.8415(14) 0.248(11) Uani 1 1 d . . . . .
H1SA H 0.8619 0.1705 0.8561 0.372 Uiso 1 1 calc R U . . .
H1SB H 0.7873 0.1179 0.8901 0.372 Uiso 1 1 calc R U . . .
H1SC H 0.8182 0.0610 0.8214 0.372 Uiso 1 1 calc R U . . .
C1SF C 0.1764(19) 0.1488(16) 0.3948(15) 0.313(17) Uani 1 1 d . . . . .
H1SD H 0.2232 0.1794 0.4464 0.469 Uiso 1 1 calc R U . . .
H1SE H 0.1668 0.1952 0.3905 0.469 Uiso 1 1 calc R U . . .
H1SF H 0.1208 0.1004 0.3939 0.469 Uiso 1 1 calc R U . . .
O1SE O 0.6459(14) -0.0014(14) 0.7495(18) 0.46(2) Uani 1 1 d . . . . .
O1SF O 0.1512(14) 0.0550(15) 0.2394(11) 0.357(13) Uani 1 1 d . . . . .
C2SB C 0.631(3) 0.134(2) 0.134(2) 0.57(5) Uani 1 1 d D . . . .
H2SA H 0.5959 0.0797 0.1410 0.678 Uiso 1 1 calc R U . . .
H2SB H 0.6833 0.1824 0.1833 0.678 Uiso 1 1 calc R U . . .
H2SC H 0.5945 0.1577 0.1254 0.678 Uiso 1 1 calc R U . . .


_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
S1E O1SE 1.47(2) . ?
S1E C2SE 1.540(19) . ?
S1E C1SE 1.659(17) . ?
O4A C23A 1.397(12) . ?
O4A H4A1 0.8200 . ?
O1A C1A 1.364(12) . ?
O1A H1A 0.8200 . ?
S1F O1SF 1.395(17) . ?
S1F C1SF 1.482(16) . ?
S1F C2SF 1.755(19) . ?
S1D O1SD 1.522(8) . ?
S1D C1SD 1.701(13) . ?
S1D C2SD 1.748(12) . ?
O1SA S1A 1.518(8) . ?
O1B C1B 1.385(10) . ?
O1B H1B 0.8200 . ?
O2B C9B 1.367(10) . ?
O2B H2B 0.8200 . ?
O2C C9C 1.368(10) . ?
O2C H2C 0.8200 . ?
O3C C16C 1.370(12) . ?
O3C H3C 0.8200 . ?
S1B O1SB 1.428(13) . ?
S1B C2SB 1.673(18) . ?
S1B C1SB 1.673(17) . ?
S1C O1SC 1.277(13) . ?
S1C C2SC 1.647(17) . ?
S1C C1SC 1.732(13) . ?
C1SC H1S1 0.9600 . ?
C1SC H1S2 0.9600 . ?
C1SC H1S3 0.9600 . ?
C18J C19A 1.345(17) . ?
C18J C17A 1.405(18) . ?
C18J H18J 0.9300 . ?
C17A C16A 1.420(17) . ?
C17A C21A 1.515(16) . ?
C21A C22A 1.506(15) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C27A 1.403(15) . ?
C22A C23A 1.461(15) . ?
C23A C24A 1.326(14) . ?
C24A C25A 1.367(14) . ?
C24A C28A 1.531(13) . ?
C28A C2A 1.510(14) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C2A C1A 1.349(14) . ?
C2A C3A 1.354(15) . ?
C3A C4A 1.433(16) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.366(16) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.334(14) . ?
C5A H5A 0.9300 . ?
C26A C27A 1.290(16) . ?
C26A C25A 1.359(15) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C19A C20A 1.433(19) . ?
C19A H19A 0.9300 . ?
C20A C15A 1.368(18) . ?
C20A H20A 0.9300 . ?
C15A C16A 1.370(17) . ?
C15A C14A 1.470(18) . ?
C14A C10A 1.498(16) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C10A C9A 1.373(15) . ?
C10A C11A 1.421(15) . ?
C9A O2A 1.358(12) . ?
C9A C8A 1.367(15) . ?
C8A C13A 1.392(14) . ?
C8A C7A 1.538(15) . ?
C7A C6A 1.493(15) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C6A C1A 1.422(13) . ?
C25A H25A 0.9300 . ?
C13A C12A 1.349(15) . ?
C13A H13A 0.9300 . ?
C12A C11A 1.348(15) . ?
C12A H12A 0.9300 . ?
C11A H11A 0.9300 . ?
O2A H2A 0.8200 . ?
C16A O3A 1.365(15) . ?
O3A H3A1 0.8200 . ?
C1SD H1S4 0.9600 . ?
C1SD H1S5 0.9600 . ?
C1SD H1S6 0.9600 . ?
C2SD H2S1 0.9600 . ?
C2SD H2S2 0.9600 . ?
C2SD H2S3 0.9600 . ?
C1SA S1A 1.744(12) . ?
C1SA H1S7 0.9600 . ?
C1SA H1S8 0.9600 . ?
C1SA H1S9 0.9600 . ?
S1A C2SA 1.725(13) . ?
C2SA H2S4 0.9600 . ?
C2SA H2S5 0.9600 . ?
C2SA H2S6 0.9600 . ?
C4B C5B 1.363(13) . ?
C4B C3B 1.397(14) . ?
C4B H4B 0.9300 . ?
C3B C2B 1.342(12) . ?
C3B H3B 0.9300 . ?
C2B C1B 1.361(12) . ?
C2B C28B 1.533(12) . ?
C28B C24B 1.509(13) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C24B C25B 1.358(14) . ?
C24B C23B 1.392(13) . ?
C23B O4B 1.362(10) . ?
C23B C22B 1.381(12) . ?
C22B C27B 1.393(13) . ?
C22B C21B 1.511(12) . ?
C21B C17B 1.524(13) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C17B C18B 1.326(14) . ?
C17B C16B 1.413(13) . ?
C18B C19B 1.391(16) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.361(15) . ?
C19B H19B 0.9300 . ?
C20B C15B 1.355(14) . ?
C20B H20B 0.9300 . ?
C15B C16B 1.363(12) . ?
C15B C14B 1.510(12) . ?
C16B O3B 1.358(11) . ?
C27B C26B 1.376(14) . ?
C27B H27B 0.9300 . ?
C26B C25B 1.367(15) . ?
C26B H26B 0.9300 . ?
C25B H25B 0.9300 . ?
O4B H4B1 0.8200 . ?
C1B C6B 1.401(12) . ?
C6B C5B 1.376(12) . ?
C6B C7B 1.501(11) . ?
C7B C8B 1.518(12) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C13B 1.355(12) . ?
C8B C9B 1.400(12) . ?
C9B C10B 1.396(12) . ?
C10B C11B 1.350(12) . ?
C10B C14B 1.529(12) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C11B C12B 1.358(12) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.374(13) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C5B H5B 0.9300 . ?
O3B H3B1 0.8200 . ?
C27C C22C 1.372(15) . ?
C27C C26C 1.402(16) . ?
C27C H27C 0.9300 . ?
C22C C23C 1.415(14) . ?
C22C C21C 1.493(14) . ?
C23C C24C 1.341(13) . ?
C23C O4C 1.405(11) . ?
C24C C25C 1.397(14) . ?
C24C C28C 1.504(14) . ?
C28C C2C 1.548(14) . ?
C28C H28E 0.9700 . ?
C28C H28F 0.9700 . ?
C2C C3C 1.328(14) . ?
C2C C1C 1.383(13) . ?
C1C O1C 1.353(10) . ?
C1C C6C 1.388(12) . ?
C6C C5C 1.381(14) . ?
C6C C7C 1.507(13) . ?
C7C C8C 1.569(12) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C C13C 1.347(12) . ?
C8C C9C 1.376(11) . ?
C13C C12C 1.388(13) . ?
C13C H13C 0.9300 . ?
C5C C4C 1.381(15) . ?
C5C H5C 0.9300 . ?
C4C C3C 1.321(14) . ?
C4C H4C 0.9300 . ?
C3C H3C1 0.9300 . ?
C21C C17C 1.532(14) . ?
C21C H21E 0.9700 . ?
C21C H21F 0.9700 . ?
C17C C16C 1.384(14) . ?
C17C C18C 1.403(16) . ?
C18C C19C 1.362(15) . ?
C18C H18C 0.9300 . ?
C19C C20C 1.401(15) . ?
C19C H19C 0.9300 . ?
C20C C15C 1.402(14) . ?
C20C H20C 0.9300 . ?
C15C C16C 1.369(13) . ?
C15C C14C 1.550(13) . ?
C14C C10C 1.486(12) . ?
C14C H14E 0.9700 . ?
C14C H14F 0.9700 . ?
C10C C11C 1.382(13) . ?
C10C C9C 1.410(12) . ?
O1C H1C 0.8200 . ?
C12C C11C 1.377(14) . ?
C12C H12C 0.9300 . ?
C11C H11C 0.9300 . ?
C26C C25C 1.359(17) . ?
C26C H26C 0.9300 . ?
C25C H25C 0.9300 . ?
O4C H4C1 0.8200 . ?
C2SC H2S7 0.9600 . ?
C2SC H2S8 0.9600 . ?
C2SC H2S9 0.9600 . ?
C2SF H2SX 0.9600 . ?
C2SF H2SY 0.9600 . ?
C2SF H2SZ 0.9600 . ?
C2SE H2SK 0.9600 . ?
C2SE H2SL 0.9600 . ?
C2SE H2SM 0.9600 . ?
C1SB H1SX 0.9600 . ?
C1SB H1SY 0.9600 . ?
C1SB H1SZ 0.9600 . ?
C1SE H1SA 0.9600 . ?
C1SE H1SB 0.9600 . ?
C1SE H1SC 0.9600 . ?
C1SF H1SD 0.9600 . ?
C1SF H1SE 0.9600 . ?
C1SF H1SF 0.9600 . ?
C2SB H2SA 0.9600 . ?
C2SB H2SB 0.9600 . ?
C2SB H2SC 0.9600 . ?

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
O1SE S1E C2SE 109.3(14) . . ?
O1SE S1E C1SE 104.8(15) . . ?
C2SE S1E C1SE 103.6(13) . . ?
C23A O4A H4A1 109.5 . . ?
C1A O1A H1A 109.5 . . ?
O1SF S1F C1SF 123.1(19) . . ?
O1SF S1F C2SF 116.2(14) . . ?
C1SF S1F C2SF 113.4(15) . . ?
O1SD S1D C1SD 103.4(7) . . ?
O1SD S1D C2SD 107.1(7) . . ?
C1SD S1D C2SD 98.7(7) . . ?
C1B O1B H1B 109.5 . . ?
C9B O2B H2B 109.5 . . ?
C9C O2C H2C 109.5 . . ?
C16C O3C H3C 109.5 . . ?
O1SB S1B C2SB 114.1(14) . . ?
O1SB S1B C1SB 110.9(12) . . ?
C2SB S1B C1SB 91.2(18) . . ?
O1SC S1C C2SC 120.9(11) . . ?
O1SC S1C C1SC 123.5(11) . . ?
C2SC S1C C1SC 105.6(8) . . ?
S1C C1SC H1S1 109.5 . . ?
S1C C1SC H1S2 109.5 . . ?
H1S1 C1SC H1S2 109.5 . . ?
S1C C1SC H1S3 109.5 . . ?
H1S1 C1SC H1S3 109.5 . . ?
H1S2 C1SC H1S3 109.5 . . ?
C19A C18J C17A 121.8(14) . . ?
C19A C18J H18J 119.1 . . ?
C17A C18J H18J 119.1 . . ?
C18J C17A C16A 115.7(13) . . ?
C18J C17A C21A 120.9(13) . . ?
C16A C17A C21A 123.1(14) . . ?
C22A C21A C17A 110.6(9) . . ?
C22A C21A H21A 109.5 . . ?
C17A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
C17A C21A H21B 109.5 . . ?
H21A C21A H21B 108.1 . . ?
C27A C22A C23A 114.0(11) . . ?
C27A C22A C21A 126.9(13) . . ?
C23A C22A C21A 119.2(13) . . ?
C24A C23A O4A 118.0(11) . . ?
C24A C23A C22A 122.6(12) . . ?
O4A C23A C22A 119.3(13) . . ?
C23A C24A C25A 117.8(11) . . ?
C23A C24A C28A 121.8(12) . . ?
C25A C24A C28A 120.2(12) . . ?
C2A C28A C24A 113.4(7) . . ?
C2A C28A H28A 108.9 . . ?
C24A C28A H28A 108.9 . . ?
C2A C28A H28B 108.9 . . ?
C24A C28A H28B 108.9 . . ?
H28A C28A H28B 107.7 . . ?
C1A C2A C3A 117.5(11) . . ?
C1A C2A C28A 122.1(11) . . ?
C3A C2A C28A 120.4(12) . . ?
C2A C3A C4A 121.2(13) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C5A C4A C3A 117.8(12) . . ?
C5A C4A H4A 121.1 . . ?
C3A C4A H4A 121.1 . . ?
C6A C5A C4A 122.9(12) . . ?
C6A C5A H5A 118.5 . . ?
C4A C5A H5A 118.5 . . ?
C27A C26A C25A 121.5(14) . . ?
C27A C26A H26A 119.2 . . ?
C25A C26A H26A 119.2 . . ?
C26A C27A C22A 122.3(13) . . ?
C26A C27A H27A 118.8 . . ?
C22A C27A H27A 118.8 . . ?
C18J C19A C20A 118.9(15) . . ?
C18J C19A H19A 120.6 . . ?
C20A C19A H19A 120.6 . . ?
C15A C20A C19A 122.8(13) . . ?
C15A C20A H20A 118.6 . . ?
C19A C20A H20A 118.6 . . ?
C20A C15A C16A 115.5(15) . . ?
C20A C15A C14A 119.9(14) . . ?
C16A C15A C14A 124.6(15) . . ?
C15A C14A C10A 112.7(10) . . ?
C15A C14A H14A 109.1 . . ?
C10A C14A H14A 109.1 . . ?
C15A C14A H14B 109.1 . . ?
C10A C14A H14B 109.1 . . ?
H14A C14A H14B 107.8 . . ?
C9A C10A C11A 115.8(11) . . ?
C9A C10A C14A 123.9(12) . . ?
C11A C10A C14A 120.2(13) . . ?
O2A C9A C8A 120.9(12) . . ?
O2A C9A C10A 116.2(12) . . ?
C8A C9A C10A 122.8(11) . . ?
C9A C8A C13A 117.6(12) . . ?
C9A C8A C7A 121.8(11) . . ?
C13A C8A C7A 120.6(12) . . ?
C6A C7A C8A 110.3(9) . . ?
C6A C7A H7A1 109.6 . . ?
C8A C7A H7A1 109.6 . . ?
C6A C7A H7A2 109.6 . . ?
C8A C7A H7A2 109.6 . . ?
H7A1 C7A H7A2 108.1 . . ?
C5A C6A C1A 116.8(12) . . ?
C5A C6A C7A 119.2(11) . . ?
C1A C6A C7A 124.0(12) . . ?
C26A C25A C24A 121.6(13) . . ?
C26A C25A H25A 119.2 . . ?
C24A C25A H25A 119.2 . . ?
C2A C1A O1A 120.7(10) . . ?
C2A C1A C6A 123.7(11) . . ?
O1A C1A C6A 115.5(11) . . ?
C12A C13A C8A 122.6(12) . . ?
C12A C13A H13A 118.7 . . ?
C8A C13A H13A 118.7 . . ?
C11A C12A C13A 118.2(12) . . ?
C11A C12A H12A 120.9 . . ?
C13A C12A H12A 120.9 . . ?
C12A C11A C10A 122.9(12) . . ?
C12A C11A H11A 118.6 . . ?
C10A C11A H11A 118.6 . . ?
C9A O2A H2A 109.5 . . ?
O3A C16A C15A 118.9(15) . . ?
O3A C16A C17A 115.8(13) . . ?
C15A C16A C17A 125.3(15) . . ?
C16A O3A H3A1 109.5 . . ?
S1D C1SD H1S4 109.5 . . ?
S1D C1SD H1S5 109.5 . . ?
H1S4 C1SD H1S5 109.5 . . ?
S1D C1SD H1S6 109.5 . . ?
H1S4 C1SD H1S6 109.5 . . ?
H1S5 C1SD H1S6 109.5 . . ?
S1D C2SD H2S1 109.5 . . ?
S1D C2SD H2S2 109.5 . . ?
H2S1 C2SD H2S2 109.5 . . ?
S1D C2SD H2S3 109.5 . . ?
H2S1 C2SD H2S3 109.5 . . ?
H2S2 C2SD H2S3 109.5 . . ?
S1A C1SA H1S7 109.5 . . ?
S1A C1SA H1S8 109.5 . . ?
H1S7 C1SA H1S8 109.5 . . ?
S1A C1SA H1S9 109.5 . . ?
H1S7 C1SA H1S9 109.5 . . ?
H1S8 C1SA H1S9 109.5 . . ?
O1SA S1A C2SA 103.1(7) . . ?
O1SA S1A C1SA 106.7(7) . . ?
C2SA S1A C1SA 93.5(7) . . ?
S1A C2SA H2S4 109.5 . . ?
S1A C2SA H2S5 109.5 . . ?
H2S4 C2SA H2S5 109.5 . . ?
S1A C2SA H2S6 109.5 . . ?
H2S4 C2SA H2S6 109.5 . . ?
H2S5 C2SA H2S6 109.5 . . ?
C5B C4B C3B 119.2(10) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C2B C3B C4B 120.5(10) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C3B C2B C1B 119.6(9) . . ?
C3B C2B C28B 118.8(10) . . ?
C1B C2B C28B 121.6(9) . . ?
C24B C28B C2B 112.0(7) . . ?
C24B C28B H28C 109.2 . . ?
C2B C28B H28C 109.2 . . ?
C24B C28B H28D 109.2 . . ?
C2B C28B H28D 109.2 . . ?
H28C C28B H28D 107.9 . . ?
C25B C24B C23B 117.3(10) . . ?
C25B C24B C28B 121.1(11) . . ?
C23B C24B C28B 121.7(10) . . ?
O4B C23B C22B 120.0(9) . . ?
O4B C23B C24B 118.1(9) . . ?
C22B C23B C24B 121.9(9) . . ?
C23B C22B C27B 117.8(9) . . ?
C23B C22B C21B 124.1(9) . . ?
C27B C22B C21B 118.1(10) . . ?
C22B C21B C17B 112.7(7) . . ?
C22B C21B H21C 109.1 . . ?
C17B C21B H21C 109.1 . . ?
C22B C21B H21D 109.1 . . ?
C17B C21B H21D 109.1 . . ?
H21C C21B H21D 107.8 . . ?
C18B C17B C16B 116.9(10) . . ?
C18B C17B C21B 121.8(9) . . ?
C16B C17B C21B 121.4(10) . . ?
C17B C18B C19B 122.8(11) . . ?
C17B C18B H18B 118.6 . . ?
C19B C18B H18B 118.6 . . ?
C20B C19B C18B 117.1(13) . . ?
C20B C19B H19B 121.4 . . ?
C18B C19B H19B 121.4 . . ?
C15B C20B C19B 124.0(12) . . ?
C15B C20B H20B 118.0 . . ?
C19B C20B H20B 118.0 . . ?
C20B C15B C16B 116.2(10) . . ?
C20B C15B C14B 121.1(10) . . ?
C16B C15B C14B 122.6(9) . . ?
O3B C16B C15B 120.7(9) . . ?
O3B C16B C17B 116.3(9) . . ?
C15B C16B C17B 123.0(10) . . ?
C26B C27B C22B 121.2(10) . . ?
C26B C27B H27B 119.4 . . ?
C22B C27B H27B 119.4 . . ?
C25B C26B C27B 118.2(11) . . ?
C25B C26B H26B 120.9 . . ?
C27B C26B H26B 120.9 . . ?
C24B C25B C26B 123.4(11) . . ?
C24B C25B H25B 118.3 . . ?
C26B C25B H25B 118.3 . . ?
C23B O4B H4B1 109.5 . . ?
C2B C1B O1B 120.6(8) . . ?
C2B C1B C6B 122.3(9) . . ?
O1B C1B C6B 117.2(8) . . ?
C5B C6B C1B 116.6(9) . . ?
C5B C6B C7B 122.0(8) . . ?
C1B C6B C7B 121.4(8) . . ?
C6B C7B C8B 112.1(7) . . ?
C6B C7B H7B1 109.2 . . ?
C8B C7B H7B1 109.2 . . ?
C6B C7B H7B2 109.2 . . ?
C8B C7B H7B2 109.2 . . ?
H7B1 C7B H7B2 107.9 . . ?
C13B C8B C9B 116.1(9) . . ?
C13B C8B C7B 122.3(8) . . ?
C9B C8B C7B 121.5(9) . . ?
O2B C9B C10B 117.3(8) . . ?
O2B C9B C8B 120.4(9) . . ?
C10B C9B C8B 122.2(9) . . ?
C11B C10B C9B 117.2(9) . . ?
C11B C10B C14B 120.5(10) . . ?
C9B C10B C14B 122.3(9) . . ?
C15B C14B C10B 113.3(7) . . ?
C15B C14B H14C 108.9 . . ?
C10B C14B H14C 108.9 . . ?
C15B C14B H14D 108.9 . . ?
C10B C14B H14D 108.9 . . ?
H14C C14B H14D 107.7 . . ?
C10B C11B C12B 123.0(10) . . ?
C10B C11B H11B 118.5 . . ?
C12B C11B H11B 118.5 . . ?
C11B C12B C13B 118.1(10) . . ?
C11B C12B H12B 121.0 . . ?
C13B C12B H12B 121.0 . . ?
C8B C13B C12B 123.4(9) . . ?
C8B C13B H13B 118.3 . . ?
C12B C13B H13B 118.3 . . ?
C4B C5B C6B 121.9(10) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C16B O3B H3B1 109.5 . . ?
C22C C27C C26C 118.5(12) . . ?
C22C C27C H27C 120.8 . . ?
C26C C27C H27C 120.8 . . ?
C27C C22C C23C 116.3(11) . . ?
C27C C22C C21C 120.7(12) . . ?
C23C C22C C21C 123.0(11) . . ?
C24C C23C O4C 119.6(10) . . ?
C24C C23C C22C 125.9(10) . . ?
O4C C23C C22C 114.5(10) . . ?
C23C C24C C25C 116.8(11) . . ?
C23C C24C C28C 124.4(10) . . ?
C25C C24C C28C 118.8(10) . . ?
C24C C28C C2C 112.2(8) . . ?
C24C C28C H28E 109.2 . . ?
C2C C28C H28E 109.2 . . ?
C24C C28C H28F 109.2 . . ?
C2C C28C H28F 109.2 . . ?
H28E C28C H28F 107.9 . . ?
C3C C2C C1C 120.3(11) . . ?
C3C C2C C28C 119.9(10) . . ?
C1C C2C C28C 119.7(10) . . ?
O1C C1C C2C 115.9(10) . . ?
O1C C1C C6C 124.2(9) . . ?
C2C C1C C6C 119.9(10) . . ?
C5C C6C C1C 117.6(10) . . ?
C5C C6C C7C 120.0(11) . . ?
C1C C6C C7C 122.4(10) . . ?
C6C C7C C8C 111.6(7) . . ?
C6C C7C H7C1 109.3 . . ?
C8C C7C H7C1 109.3 . . ?
C6C C7C H7C2 109.3 . . ?
C8C C7C H7C2 109.3 . . ?
H7C1 C7C H7C2 108.0 . . ?
C13C C8C C9C 120.2(9) . . ?
C13C C8C C7C 119.8(9) . . ?
C9C C8C C7C 119.9(8) . . ?
C8C C13C C12C 120.0(10) . . ?
C8C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C4C C5C C6C 120.1(11) . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C3C C4C C5C 120.6(11) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C4C C3C C2C 121.5(12) . . ?
C4C C3C H3C1 119.3 . . ?
C2C C3C H3C1 119.3 . . ?
C22C C21C C17C 112.2(9) . . ?
C22C C21C H21E 109.2 . . ?
C17C C21C H21E 109.2 . . ?
C22C C21C H21F 109.2 . . ?
C17C C21C H21F 109.2 . . ?
H21E C21C H21F 107.9 . . ?
C16C C17C C18C 117.6(11) . . ?
C16C C17C C21C 121.8(11) . . ?
C18C C17C C21C 120.5(11) . . ?
C19C C18C C17C 121.3(11) . . ?
C19C C18C H18C 119.4 . . ?
C17C C18C H18C 119.4 . . ?
C18C C19C C20C 120.8(12) . . ?
C18C C19C H19C 119.6 . . ?
C20C C19C H19C 119.6 . . ?
C19C C20C C15C 118.0(11) . . ?
C19C C20C H20C 121.0 . . ?
C15C C20C H20C 121.0 . . ?
C16C C15C C20C 120.4(10) . . ?
C16C C15C C14C 120.8(10) . . ?
C20C C15C C14C 118.8(10) . . ?
C10C C14C C15C 111.9(7) . . ?
C10C C14C H14E 109.2 . . ?
C15C C14C H14E 109.2 . . ?
C10C C14C H14F 109.2 . . ?
C15C C14C H14F 109.2 . . ?
H14E C14C H14F 107.9 . . ?
C11C C10C C9C 114.5(9) . . ?
C11C C10C C14C 121.8(9) . . ?
C9C C10C C14C 123.7(9) . . ?
O2C C9C C8C 118.1(8) . . ?
O2C C9C C10C 119.3(9) . . ?
C8C C9C C10C 122.7(9) . . ?
C1C O1C H1C 109.5 . . ?
C11C C12C C13C 119.0(10) . . ?
C11C C12C H12C 120.5 . . ?
C13C C12C H12C 120.5 . . ?
C12C C11C C10C 123.6(10) . . ?
C12C C11C H11C 118.2 . . ?
C10C C11C H11C 118.2 . . ?
C15C C16C O3C 117.9(10) . . ?
C15C C16C C17C 121.9(11) . . ?
O3C C16C C17C 120.2(10) . . ?
C25C C26C C27C 123.2(12) . . ?
C25C C26C H26C 118.4 . . ?
C27C C26C H26C 118.4 . . ?
C26C C25C C24C 119.4(12) . . ?
C26C C25C H25C 120.3 . . ?
C24C C25C H25C 120.3 . . ?
C23C O4C H4C1 109.5 . . ?
S1C C2SC H2S7 109.5 . . ?
S1C C2SC H2S8 109.5 . . ?
H2S7 C2SC H2S8 109.5 . . ?
S1C C2SC H2S9 109.5 . . ?
H2S7 C2SC H2S9 109.5 . . ?
H2S8 C2SC H2S9 109.5 . . ?
S1F C2SF H2SX 109.5 . . ?
S1F C2SF H2SY 109.5 . . ?
H2SX C2SF H2SY 109.5 . . ?
S1F C2SF H2SZ 109.5 . . ?
H2SX C2SF H2SZ 109.5 . . ?
H2SY C2SF H2SZ 109.5 . . ?
S1E C2SE H2SK 109.5 . . ?
S1E C2SE H2SL 109.5 . . ?
H2SK C2SE H2SL 109.5 . . ?
S1E C2SE H2SM 109.5 . . ?
H2SK C2SE H2SM 109.5 . . ?
H2SL C2SE H2SM 109.5 . . ?
S1B C1SB H1SX 109.5 . . ?
S1B C1SB H1SY 109.5 . . ?
H1SX C1SB H1SY 109.5 . . ?
S1B C1SB H1SZ 109.5 . . ?
H1SX C1SB H1SZ 109.5 . . ?
H1SY C1SB H1SZ 109.5 . . ?
S1E C1SE H1SA 109.5 . . ?
S1E C1SE H1SB 109.5 . . ?
H1SA C1SE H1SB 109.5 . . ?
S1E C1SE H1SC 109.5 . . ?
H1SA C1SE H1SC 109.5 . . ?
H1SB C1SE H1SC 109.5 . . ?
S1F C1SF H1SD 109.5 . . ?
S1F C1SF H1SE 109.5 . . ?
H1SD C1SF H1SE 109.5 . . ?
S1F C1SF H1SF 109.5 . . ?
H1SD C1SF H1SF 109.5 . . ?
H1SE C1SF H1SF 109.5 . . ?
S1B C2SB H2SA 109.5 . . ?
S1B C2SB H2SB 109.5 . . ?
H2SA C2SB H2SB 109.5 . . ?
S1B C2SB H2SC 109.5 . . ?
H2SA C2SB H2SC 109.5 . . ?
H2SB C2SB H2SC 109.5 . . ?

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
C19A C18J C17A C16A 3.3(19) . . . . ?
C19A C18J C17A C21A 176.8(12) . . . . ?
C18J C17A C21A C22A -83.2(15) . . . . ?
C16A C17A C21A C22A 89.8(15) . . . . ?
C17A C21A C22A C27A 84.0(14) . . . . ?
C17A C21A C22A C23A -95.5(13) . . . . ?
C27A C22A C23A C24A -1.2(13) . . . . ?
C21A C22A C23A C24A 178.3(9) . . . . ?
C27A C22A C23A O4A 176.2(8) . . . . ?
C21A C22A C23A O4A -4.3(12) . . . . ?
O4A C23A C24A C25A -178.8(8) . . . . ?
C22A C23A C24A C25A -1.3(14) . . . . ?
O4A C23A C24A C28A 5.0(13) . . . . ?
C22A C23A C24A C28A -177.5(8) . . . . ?
C23A C24A C28A C2A 92.2(12) . . . . ?
C25A C24A C28A C2A -83.9(12) . . . . ?
C24A C28A C2A C1A -84.5(13) . . . . ?
C24A C28A C2A C3A 96.6(12) . . . . ?
C1A C2A C3A C4A 2.5(15) . . . . ?
C28A C2A C3A C4A -178.5(9) . . . . ?
C2A C3A C4A C5A -1.0(17) . . . . ?
C3A C4A C5A C6A 1.1(18) . . . . ?
C25A C26A C27A C22A -3.5(19) . . . . ?
C23A C22A C27A C26A 3.6(16) . . . . ?
C21A C22A C27A C26A -175.9(11) . . . . ?
C17A C18J C19A C20A -5(2) . . . . ?
C18J C19A C20A C15A 4(2) . . . . ?
C19A C20A C15A C16A -0.6(19) . . . . ?
C19A C20A C15A C14A -178.0(12) . . . . ?
C20A C15A C14A C10A 91.0(15) . . . . ?
C16A C15A C14A C10A -86.1(16) . . . . ?
C15A C14A C10A C9A 90.4(16) . . . . ?
C15A C14A C10A C11A -85.5(14) . . . . ?
C11A C10A C9A O2A -179.8(8) . . . . ?
C14A C10A C9A O2A 4.0(16) . . . . ?
C11A C10A C9A C8A 0.0(15) . . . . ?
C14A C10A C9A C8A -176.2(10) . . . . ?
O2A C9A C8A C13A 178.4(9) . . . . ?
C10A C9A C8A C13A -1.4(15) . . . . ?
O2A C9A C8A C7A -0.6(15) . . . . ?
C10A C9A C8A C7A 179.6(10) . . . . ?
C9A C8A C7A C6A -94.8(12) . . . . ?
C13A C8A C7A C6A 86.3(12) . . . . ?
C4A C5A C6A C1A -2.5(16) . . . . ?
C4A C5A C6A C7A 177.8(10) . . . . ?
C8A C7A C6A C5A -96.1(12) . . . . ?
C8A C7A C6A C1A 84.2(12) . . . . ?
C27A C26A C25A C24A 0.6(18) . . . . ?
C23A C24A C25A C26A 1.7(15) . . . . ?
C28A C24A C25A C26A 178.0(9) . . . . ?
C3A C2A C1A O1A 177.1(8) . . . . ?
C28A C2A C1A O1A -1.8(14) . . . . ?
C3A C2A C1A C6A -4.1(15) . . . . ?
C28A C2A C1A C6A 176.9(8) . . . . ?
C5A C6A C1A C2A 4.1(14) . . . . ?
C7A C6A C1A C2A -176.1(9) . . . . ?
C5A C6A C1A O1A -177.1(8) . . . . ?
C7A C6A C1A O1A 2.7(13) . . . . ?
C9A C8A C13A C12A 2.7(16) . . . . ?
C7A C8A C13A C12A -178.4(10) . . . . ?
C8A C13A C12A C11A -2.3(18) . . . . ?
C13A C12A C11A C10A 0.7(18) . . . . ?
C9A C10A C11A C12A 0.4(16) . . . . ?
C14A C10A C11A C12A 176.7(11) . . . . ?
C20A C15A C16A O3A -179.1(11) . . . . ?
C14A C15A C16A O3A -1.9(18) . . . . ?
C20A C15A C16A C17A -1.1(18) . . . . ?
C14A C15A C16A C17A 176.1(11) . . . . ?
C18J C17A C16A O3A 177.9(11) . . . . ?
C21A C17A C16A O3A 4.5(17) . . . . ?
C18J C17A C16A C15A -0.2(18) . . . . ?
C21A C17A C16A C15A -173.5(11) . . . . ?
C5B C4B C3B C2B -1.3(16) . . . . ?
C4B C3B C2B C1B 1.9(14) . . . . ?
C4B C3B C2B C28B -177.0(9) . . . . ?
C3B C2B C28B C24B 93.5(11) . . . . ?
C1B C2B C28B C24B -85.4(12) . . . . ?
C2B C28B C24B C25B -86.5(12) . . . . ?
C2B C28B C24B C23B 93.7(11) . . . . ?
C25B C24B C23B O4B -175.7(8) . . . . ?
C28B C24B C23B O4B 4.1(12) . . . . ?
C25B C24B C23B C22B 2.4(13) . . . . ?
C28B C24B C23B C22B -177.9(8) . . . . ?
O4B C23B C22B C27B 179.1(7) . . . . ?
C24B C23B C22B C27B 1.1(12) . . . . ?
O4B C23B C22B C21B -3.9(11) . . . . ?
C24B C23B C22B C21B 178.1(8) . . . . ?
C23B C22B C21B C17B -93.4(11) . . . . ?
C27B C22B C21B C17B 83.6(10) . . . . ?
C22B C21B C17B C18B -98.6(12) . . . . ?
C22B C21B C17B C16B 80.5(12) . . . . ?
C16B C17B C18B C19B -2.3(18) . . . . ?
C21B C17B C18B C19B 176.7(12) . . . . ?
C17B C18B C19B C20B 1(2) . . . . ?
C18B C19B C20B C15B 1(2) . . . . ?
C19B C20B C15B C16B -1.3(18) . . . . ?
C19B C20B C15B C14B -179.4(12) . . . . ?
C20B C15B C16B O3B 177.5(9) . . . . ?
C14B C15B C16B O3B -4.5(13) . . . . ?
C20B C15B C16B C17B -0.1(14) . . . . ?
C14B C15B C16B C17B 178.0(8) . . . . ?
C18B C17B C16B O3B -175.8(9) . . . . ?
C21B C17B C16B O3B 5.1(13) . . . . ?
C18B C17B C16B C15B 1.9(15) . . . . ?
C21B C17B C16B C15B -177.2(8) . . . . ?
C23B C22B C27B C26B -2.5(13) . . . . ?
C21B C22B C27B C26B -179.7(9) . . . . ?
C22B C27B C26B C25B 0.5(16) . . . . ?
C23B C24B C25B C26B -4.6(16) . . . . ?
C28B C24B C25B C26B 175.6(10) . . . . ?
C27B C26B C25B C24B 3.3(18) . . . . ?
C3B C2B C1B O1B 177.3(8) . . . . ?
C28B C2B C1B O1B -3.9(12) . . . . ?
C3B C2B C1B C6B -2.3(13) . . . . ?
C28B C2B C1B C6B 176.6(8) . . . . ?
C2B C1B C6B C5B 2.0(12) . . . . ?
O1B C1B C6B C5B -177.6(7) . . . . ?
C2B C1B C6B C7B -176.2(8) . . . . ?
O1B C1B C6B C7B 4.2(11) . . . . ?
C5B C6B C7B C8B -92.3(10) . . . . ?
C1B C6B C7B C8B 85.8(10) . . . . ?
C6B C7B C8B C13B 83.4(10) . . . . ?
C6B C7B C8B C9B -93.8(10) . . . . ?
C13B C8B C9B O2B 178.4(7) . . . . ?
C7B C8B C9B O2B -4.3(12) . . . . ?
C13B C8B C9B C10B 1.2(12) . . . . ?
C7B C8B C9B C10B 178.6(7) . . . . ?
O2B C9B C10B C11B -177.1(7) . . . . ?
C8B C9B C10B C11B 0.1(12) . . . . ?
O2B C9B C10B C14B 5.4(12) . . . . ?
C8B C9B C10B C14B -177.3(7) . . . . ?
C20B C15B C14B C10B 95.4(12) . . . . ?
C16B C15B C14B C10B -82.6(12) . . . . ?
C11B C10B C14B C15B -85.8(11) . . . . ?
C9B C10B C14B C15B 91.5(11) . . . . ?
C9B C10B C11B C12B -1.3(14) . . . . ?
C14B C10B C11B C12B 176.2(9) . . . . ?
C10B C11B C12B C13B 1.0(15) . . . . ?
C9B C8B C13B C12B -1.5(13) . . . . ?
C7B C8B C13B C12B -178.8(8) . . . . ?
C11B C12B C13B C8B 0.4(15) . . . . ?
C3B C4B C5B C6B 1.1(15) . . . . ?
C1B C6B C5B C4B -1.4(13) . . . . ?
C7B C6B C5B C4B 176.8(9) . . . . ?
C26C C27C C22C C23C 0.8(15) . . . . ?
C26C C27C C22C C21C 179.9(10) . . . . ?
C27C C22C C23C C24C -0.9(15) . . . . ?
C21C C22C C23C C24C -179.9(9) . . . . ?
C27C C22C C23C O4C 177.6(8) . . . . ?
C21C C22C C23C O4C -1.5(13) . . . . ?
O4C C23C C24C C25C -177.6(8) . . . . ?
C22C C23C C24C C25C 0.7(15) . . . . ?
O4C C23C C24C C28C 5.0(14) . . . . ?
C22C C23C C24C C28C -176.6(9) . . . . ?
C23C C24C C28C C2C 83.2(12) . . . . ?
C25C C24C C28C C2C -94.0(11) . . . . ?
C24C C28C C2C C3C 81.8(12) . . . . ?
C24C C28C C2C C1C -93.7(11) . . . . ?
C3C C2C C1C O1C 179.1(8) . . . . ?
C28C C2C C1C O1C -5.4(12) . . . . ?
C3C C2C C1C C6C -1.4(14) . . . . ?
C28C C2C C1C C6C 174.1(8) . . . . ?
O1C C1C C6C C5C -178.2(8) . . . . ?
C2C C1C C6C C5C 2.4(12) . . . . ?
O1C C1C C6C C7C 3.0(13) . . . . ?
C2C C1C C6C C7C -176.5(8) . . . . ?
C5C C6C C7C C8C -80.6(10) . . . . ?
C1C C6C C7C C8C 98.3(10) . . . . ?
C6C C7C C8C C13C 91.2(11) . . . . ?
C6C C7C C8C C9C -85.6(11) . . . . ?
C9C C8C C13C C12C 1.7(14) . . . . ?
C7C C8C C13C C12C -175.1(9) . . . . ?
C1C C6C C5C C4C -1.0(14) . . . . ?
C7C C6C C5C C4C 177.9(9) . . . . ?
C6C C5C C4C C3C -1.5(17) . . . . ?
C5C C4C C3C C2C 2.6(18) . . . . ?
C1C C2C C3C C4C -1.2(16) . . . . ?
C28C C2C C3C C4C -176.6(10) . . . . ?
C27C C22C C21C C17C 92.4(12) . . . . ?
C23C C22C C21C C17C -88.5(13) . . . . ?
C22C C21C C17C C16C 93.3(13) . . . . ?
C22C C21C C17C C18C -82.4(13) . . . . ?
C16C C17C C18C C19C -1.2(17) . . . . ?
C21C C17C C18C C19C 174.7(11) . . . . ?
C17C C18C C19C C20C 2.2(19) . . . . ?
C18C C19C C20C C15C -2.2(18) . . . . ?
C19C C20C C15C C16C 1.4(15) . . . . ?
C19C C20C C15C C14C -176.0(9) . . . . ?
C16C C15C C14C C10C -91.6(11) . . . . ?
C20C C15C C14C C10C 85.8(10) . . . . ?
C15C C14C C10C C11C -93.0(11) . . . . ?
C15C C14C C10C C9C 88.2(11) . . . . ?
C13C C8C C9C O2C 177.8(8) . . . . ?
C7C C8C C9C O2C -5.4(12) . . . . ?
C13C C8C C9C C10C -2.9(13) . . . . ?
C7C C8C C9C C10C 173.8(8) . . . . ?
C11C C10C C9C O2C -178.0(8) . . . . ?
C14C C10C C9C O2C 0.8(12) . . . . ?
C11C C10C C9C C8C 2.7(12) . . . . ?
C14C C10C C9C C8C -178.4(8) . . . . ?
C8C C13C C12C C11C -0.4(15) . . . . ?
C13C C12C C11C C10C 0.4(16) . . . . ?
C9C C10C C11C C12C -1.5(14) . . . . ?
C14C C10C C11C C12C 179.7(9) . . . . ?
C20C C15C C16C O3C 179.8(8) . . . . ?
C14C C15C C16C O3C -2.9(12) . . . . ?
C20C C15C C16C C17C -0.5(14) . . . . ?
C14C C15C C16C C17C 176.9(8) . . . . ?
C18C C17C C16C C15C 0.4(14) . . . . ?
C21C C17C C16C C15C -175.5(9) . . . . ?
C18C C17C C16C O3C -179.9(9) . . . . ?
C21C C17C C16C O3C 4.3(14) . . . . ?
C22C C27C C26C C25C -0.7(19) . . . . ?
C27C C26C C25C C24C 1(2) . . . . ?
C23C C24C C25C C26C -0.5(16) . . . . ?
C28C C24C C25C C26C 177.0(11) . . . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.089

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1511507'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H70 N4 O7 S'
_chemical_formula_weight         823.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   47.845(9)
_cell_length_b                   10.2532(12)
_cell_length_c                   19.755(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.025(11)
_cell_angle_gamma                90
_cell_volume                     9479(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    34920
_cell_measurement_theta_min      1.741
_cell_measurement_theta_max      25.444

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.994


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  KappaCCD
_diffrn_reflns_number            34920
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.741
_diffrn_reflns_theta_max         25.444
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             15095
_reflns_number_gt                6709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     0.747
_reflns_Friedel_fraction_full    0.782

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1315P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15095
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2472
_refine_ls_wR_factor_gt          0.1958
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
O3W O 0.2889(3) 1.0025(18) 0.1809(6) 0.244(7) Uani 1 1 d . . . . .
H5W H 0.2861 1.0025 0.2294 0.366 Uiso 1 1 d R U . . .
H6W H 0.2799 1.0816 0.1567 0.366 Uiso 1 1 d R U . . .
O2W O 0.2638(3) 0.5038(18) 0.1688(7) 0.230(6) Uani 1 1 d . . . . .
H3W H 0.2475 0.4628 0.1344 0.345 Uiso 1 1 d R U . . .
H4W H 0.2611 0.5039 0.2173 0.345 Uiso 1 1 d R U . . .
O1B O 0.12730(17) 1.0882(6) 0.2631(3) 0.0976(19) Uani 1 1 d . . . . .
O2B O 0.14907(15) 0.9644(6) 0.4183(3) 0.0843(16) Uani 1 1 d . . . . .
S1A S 0.29497(14) 0.2968(6) 0.3485(3) 0.1032(16) Uani 0.5 1 d . . P A 1
O2A O 0.40343(15) 0.4598(6) 0.5476(3) 0.0846(17) Uani 1 1 d . . . . .
N2A N 0.2975(2) 0.6473(12) 0.5705(5) 0.131(3) Uani 1 1 d . . . . .
H2A1 H 0.2923 0.7233 0.5543 0.157 Uiso 1 1 calc R U . . .
H2A2 H 0.2863 0.6019 0.5901 0.157 Uiso 1 1 calc R U . . .
S1B S 0.25779(12) 0.7967(5) 0.3290(3) 0.0942(15) Uani 0.5 1 d . . P B 1
C29B C 0.1094(4) 1.1924(16) 0.2266(10) 0.177(6) Uani 1 1 d . . . . .
H29D H 0.1196 1.2745 0.2346 0.213 Uiso 1 1 calc R U . . .
H29C H 0.1055 1.1749 0.1773 0.213 Uiso 1 1 calc R U . . .
C2B C 0.1553(2) 1.1007(9) 0.2571(4) 0.079(2) Uani 1 1 d . . . . .
C3B C 0.1742(2) 1.1713(8) 0.3060(4) 0.078(3) Uani 1 1 d . . . . .
C7B C 0.1668(2) 1.2103(8) 0.3742(4) 0.085(3) Uani 1 1 d . . . . .
H7B1 H 0.1705 1.3026 0.3821 0.102 Uiso 1 1 calc R U . . .
H7B2 H 0.1467 1.1949 0.3721 0.102 Uiso 1 1 calc R U . . .
C8B C 0.1844(2) 1.1326(9) 0.4334(4) 0.076(2) Uani 1 1 d . . . . .
C9B C 0.1751(2) 1.0100(9) 0.4515(4) 0.072(2) Uani 1 1 d . . . . .
C10B C 0.1929(2) 0.9327(8) 0.5003(4) 0.072(2) Uani 1 1 d . . . . .
C14B C 0.1834(2) 0.7953(8) 0.5163(4) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.1928 0.7714 0.5630 0.099 Uiso 1 1 calc R U . . .
H14B H 0.1629 0.7955 0.5141 0.099 Uiso 1 1 calc R U . . .
C15B C 0.1904(2) 0.6944(8) 0.4659(4) 0.073(2) Uani 1 1 d . . . . .
C20B C 0.2187(2) 0.6578(9) 0.4720(4) 0.089(3) Uani 1 1 d . . . . .
H20B H 0.2324 0.6894 0.5089 0.107 Uiso 1 1 calc R U . . .
C19B C 0.2272(2) 0.5741(9) 0.4237(5) 0.092(3) Uani 1 1 d . . . . .
N3B N 0.2551(2) 0.5259(10) 0.4347(5) 0.144(4) Uani 1 1 d . . . . .
H3B1 H 0.2599 0.4731 0.4053 0.173 Uiso 1 1 calc R U . . .
H3B2 H 0.2674 0.5491 0.4708 0.173 Uiso 1 1 calc R U . . .
C1B C 0.1639(2) 1.0437(8) 0.2009(4) 0.077(3) Uani 1 1 d . . . . .
C6B C 0.1905(2) 1.0739(9) 0.1891(4) 0.089(3) Uani 1 1 d . . . . .
H6B H 0.1963 1.0382 0.1510 0.107 Uiso 1 1 calc R U . . .
C5B C 0.2090(2) 1.1577(9) 0.2335(5) 0.090(3) Uani 1 1 d . . . . .
C4B C 0.2006(3) 1.2001(8) 0.2925(4) 0.089(3) Uani 1 1 d . . . . .
H4B H 0.2133 1.2499 0.3244 0.107 Uiso 1 1 calc R U . . .
C13B C 0.2117(2) 1.1741(10) 0.4682(5) 0.083(3) Uani 1 1 d . . . . .
H13B H 0.2183 1.2549 0.4571 0.100 Uiso 1 1 calc R U . . .
C12B C 0.2289(2) 1.1001(13) 0.5178(5) 0.090(3) Uani 1 1 d . . . . .
C11B C 0.2198(2) 0.9796(11) 0.5327(4) 0.081(2) Uani 1 1 d . . . . .
H11B H 0.2318 0.9276 0.5649 0.097 Uiso 1 1 calc R U . . .
C18B C 0.2070(2) 0.5373(8) 0.3652(4) 0.077(2) Uani 1 1 d . . . . .
H18B H 0.2125 0.4898 0.3302 0.092 Uiso 1 1 calc R U . . .
C17B C 0.1787(2) 0.5715(8) 0.3596(4) 0.073(2) Uani 1 1 d . . . . .
C21B C 0.1574(2) 0.5320(8) 0.2941(4) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.1594 0.4395 0.2860 0.094 Uiso 1 1 calc R U . . .
H21B H 0.1381 0.5469 0.3009 0.094 Uiso 1 1 calc R U . . .
C22B C 0.16160(17) 0.6066(8) 0.2314(4) 0.069(2) Uani 1 1 d . . . . .
C27B C 0.17802(19) 0.5539(9) 0.1880(4) 0.082(3) Uani 1 1 d . . . . .
H27B H 0.1855 0.4701 0.1956 0.099 Uiso 1 1 calc R U . . .
C26B C 0.18337(19) 0.6302(11) 0.1315(4) 0.079(2) Uani 1 1 d . . . . .
C25B C 0.1732(2) 0.7517(10) 0.1215(4) 0.086(3) Uani 1 1 d . . . . .
H25B H 0.1778 0.8014 0.0860 0.103 Uiso 1 1 calc R U . . .
C24B C 0.15591(19) 0.8060(8) 0.1626(4) 0.071(2) Uani 1 1 d . . . . .
C28B C 0.1454(2) 0.9451(8) 0.1523(4) 0.092(3) Uani 1 1 d . . . . .
H28A H 0.1260 0.9492 0.1597 0.111 Uiso 1 1 calc R U . . .
H28B H 0.1449 0.9704 0.1048 0.111 Uiso 1 1 calc R U . . .
C23B C 0.15051(17) 0.7307(8) 0.2173(4) 0.064(2) Uani 1 1 d . . . . .
O4B O 0.13346(14) 0.7831(6) 0.2593(3) 0.0897(17) Uani 1 1 d . . . . .
N4B N 0.2012(2) 0.5733(9) 0.0892(4) 0.124(3) Uani 1 1 d . . . . .
H4B1 H 0.2057 0.6177 0.0561 0.148 Uiso 1 1 calc R U . . .
H4B2 H 0.2074 0.4948 0.0970 0.148 Uiso 1 1 calc R U . . .
C16B C 0.1707(2) 0.6431(8) 0.4122(4) 0.071(2) Uani 1 1 d . . . . .
O3B O 0.14210(16) 0.6617(6) 0.4118(3) 0.0938(18) Uani 1 1 d . . . . .
N2B N 0.2558(2) 1.1479(12) 0.5491(5) 0.131(3) Uani 1 1 d . . . . .
H2B1 H 0.2672 1.1009 0.5788 0.157 Uiso 1 1 calc R U . . .
H2B2 H 0.2609 1.2244 0.5388 0.157 Uiso 1 1 calc R U . . .
N1B N 0.2345(2) 1.1980(10) 0.2169(5) 0.140(4) Uani 1 1 d . . . . .
H1B1 H 0.2456 1.2510 0.2438 0.169 Uiso 1 1 calc R U . . .
H1B2 H 0.2392 1.1700 0.1798 0.169 Uiso 1 1 calc R U . . .
O1SA O 0.2723(2) 0.3990(10) 0.3094(5) 0.167(4) Uani 1 1 d . . . A 1
C1SA C 0.3224(3) 0.3979(13) 0.4015(6) 0.146(5) Uani 1 1 d . . . A 1
H1S1 H 0.3371 0.3432 0.4273 0.219 Uiso 1 1 calc R U . A 1
H1S2 H 0.3304 0.4551 0.3722 0.219 Uiso 1 1 calc R U . A 1
H1S3 H 0.3140 0.4487 0.4330 0.219 Uiso 1 1 calc R U . A 1
S1A' S 0.30439(17) 0.4031(9) 0.3085(5) 0.151(3) Uani 0.5 1 d . . P C 2
N3A N 0.3194(3) 0.6978(10) 0.2599(4) 0.145(4) Uani 1 1 d . . . . .
H3A1 H 0.3086 0.7524 0.2755 0.174 Uiso 1 1 calc R U . . .
H3A2 H 0.3145 0.6697 0.2181 0.174 Uiso 1 1 calc R U . . .
C19A C 0.3445(2) 0.6553(9) 0.3021(4) 0.091(3) Uani 1 1 d . . . . .
C18A C 0.3629(3) 0.5719(9) 0.2768(4) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.3573 0.5377 0.2324 0.112 Uiso 1 1 calc R U . . .
C17A C 0.3885(2) 0.5399(8) 0.3147(4) 0.081(3) Uani 1 1 d . . . . .
C21A C 0.4075(2) 0.4417(9) 0.2853(5) 0.089(3) Uani 1 1 d . . . . .
H21C H 0.4081 0.4668 0.2383 0.107 Uiso 1 1 calc R U . . .
H21D H 0.4268 0.4466 0.3126 0.107 Uiso 1 1 calc R U . . .
C22A C 0.39716(18) 0.3028(8) 0.2852(4) 0.070(2) Uani 1 1 d . . . . .
C23A C 0.40254(17) 0.2282(8) 0.3447(4) 0.066(2) Uani 1 1 d . . . . .
C24A C 0.39105(18) 0.1038(9) 0.3477(4) 0.072(2) Uani 1 1 d . . . . .
C28A C 0.39512(19) 0.0304(8) 0.4153(4) 0.080(2) Uani 1 1 d . . . . .
H28C H 0.3933 -0.0623 0.4056 0.096 Uiso 1 1 calc R U . . .
H28D H 0.4143 0.0464 0.4417 0.096 Uiso 1 1 calc R U . . .
C1A C 0.3741(2) 0.0688(8) 0.4577(4) 0.074(2) Uani 1 1 d . . . . .
C6A C 0.3457(2) 0.0379(8) 0.4351(5) 0.083(2) Uani 1 1 d . . . . .
H6A H 0.3401 -0.0080 0.3939 0.100 Uiso 1 1 calc R U . . .
C5A C 0.3249(2) 0.0737(9) 0.4723(5) 0.090(3) Uani 1 1 d . . . . .
N1A N 0.2979(3) 0.0274(11) 0.4550(6) 0.152(4) Uani 1 1 d . . . . .
H1A1 H 0.2931 -0.0252 0.4205 0.183 Uiso 1 1 calc R U . . .
H1A2 H 0.2854 0.0504 0.4784 0.183 Uiso 1 1 calc R U . . .
C2A C 0.3816(2) 0.1401(8) 0.5194(4) 0.068(2) Uani 1 1 d . . . . .
C3A C 0.3617(2) 0.1924(8) 0.5529(4) 0.078(2) Uani 1 1 d . . . . .
C7A C 0.3688(2) 0.2915(8) 0.6103(4) 0.086(3) Uani 1 1 d . . . . .
H7A1 H 0.3892 0.2906 0.6288 0.104 Uiso 1 1 calc R U . . .
H7A2 H 0.3593 0.2676 0.6472 0.104 Uiso 1 1 calc R U . . .
C8A C 0.3596(2) 0.4308(8) 0.5851(3) 0.075(2) Uani 1 1 d . . . . .
C9A C 0.3772(2) 0.5069(9) 0.5541(4) 0.070(2) Uani 1 1 d . . . . .
C10A C 0.3681(2) 0.6292(9) 0.5271(3) 0.077(2) Uani 1 1 d . . . . .
C11A C 0.3412(2) 0.6717(10) 0.5340(4) 0.087(3) Uani 1 1 d . . . . .
H11A H 0.3350 0.7534 0.5167 0.104 Uiso 1 1 calc R U . . .
C12A C 0.3235(2) 0.5988(13) 0.5653(5) 0.091(3) Uani 1 1 d . . . . .
C13A C 0.3330(2) 0.4790(12) 0.5902(4) 0.084(3) Uani 1 1 d . . . . .
H13A H 0.3212 0.4279 0.6114 0.100 Uiso 1 1 calc R U . . .
C14A C 0.3861(2) 0.7085(9) 0.4864(4) 0.092(3) Uani 1 1 d . . . . .
H14C H 0.4062 0.6930 0.5048 0.110 Uiso 1 1 calc R U . . .
H14D H 0.3824 0.8008 0.4907 0.110 Uiso 1 1 calc R U . . .
C15A C 0.3785(2) 0.6680(8) 0.4094(4) 0.079(3) Uani 1 1 d . . . . .
C16A C 0.3983(3) 0.5964(8) 0.3805(5) 0.082(3) Uani 1 1 d . . . . .
O3A O 0.42620(18) 0.5825(7) 0.4145(4) 0.103(2) Uani 1 1 d . . . . .
C37A C 0.4429(4) 0.6862(16) 0.3975(10) 0.175(6) Uani 1 1 d . . . . .
H37A H 0.4427 0.6829 0.3483 0.210 Uiso 1 1 calc R U . . .
H37B H 0.4343 0.7682 0.4069 0.210 Uiso 1 1 calc R U . . .
C20A C 0.3528(2) 0.6981(8) 0.3689(4) 0.087(3) Uani 1 1 d . . . . .
H20A H 0.3403 0.7501 0.3872 0.104 Uiso 1 1 calc R U . . .
C25A C 0.37454(18) 0.0526(9) 0.2880(5) 0.078(2) Uani 1 1 d . . . . .
H25A H 0.3670 -0.0309 0.2885 0.093 Uiso 1 1 calc R U . . .
C26A C 0.3689(2) 0.1268(10) 0.2255(4) 0.079(2) Uani 1 1 d . . . . .
C27A C 0.3796(2) 0.2497(10) 0.2262(4) 0.083(2) Uani 1 1 d . . . . .
H27A H 0.3750 0.3001 0.1862 0.100 Uiso 1 1 calc R U . . .
N4A N 0.35117(19) 0.0747(8) 0.1646(4) 0.112(3) Uani 1 1 d . . . . .
H4A1 H 0.3471 0.1211 0.1276 0.134 Uiso 1 1 calc R U . . .
H4A2 H 0.3446 -0.0033 0.1648 0.134 Uiso 1 1 calc R U . . .
O4A O 0.41956(14) 0.2781(6) 0.4042(3) 0.0891(17) Uani 1 1 d . . . . .
C4A C 0.3334(3) 0.1560(9) 0.5300(5) 0.090(3) Uani 1 1 d . . . . .
H4A H 0.3198 0.1868 0.5533 0.109 Uiso 1 1 calc R U . . .
O1A O 0.41060(15) 0.1560(6) 0.5479(3) 0.0972(18) Uani 1 1 d . . . . .
C2SB C 0.2392(4) 0.754(2) 0.2490(9) 0.195(8) Uani 1 1 d . . . B 1
H2S1 H 0.2248 0.6911 0.2534 0.293 Uiso 1 1 calc R U . B 1
H2S2 H 0.2302 0.8300 0.2256 0.293 Uiso 1 1 calc R U . B 1
H2S3 H 0.2520 0.7169 0.2228 0.293 Uiso 1 1 calc R U . B 1
C1SB C 0.2302(3) 0.8952(13) 0.3531(8) 0.146(5) Uani 1 1 d . . . B 1
H1S4 H 0.2155 0.8395 0.3639 0.219 Uiso 1 1 calc R U . B 1
H1S5 H 0.2382 0.9469 0.3929 0.219 Uiso 1 1 calc R U . B 1
H1S6 H 0.2220 0.9515 0.3153 0.219 Uiso 1 1 calc R U . B 1
O1SB O 0.27985(18) 0.8974(10) 0.3130(5) 0.160(4) Uani 1 1 d . . . B 1
S1B' S 0.24760(19) 0.8988(9) 0.2768(5) 0.161(3) Uani 0.5 1 d . . P D 2
C41A C 0.4508(4) 0.245(2) 0.4062(9) 0.185(7) Uani 1 1 d D . . . .
H41A H 0.4521 0.1567 0.3897 0.222 Uiso 1 1 calc R U . . .
H41B H 0.4582 0.3034 0.3755 0.222 Uiso 1 1 calc R U . . .
C33A C 0.4271(3) 0.5032(16) 0.6001(7) 0.139(5) Uani 1 1 d D . . . .
H33A H 0.4294 0.5962 0.5942 0.166 Uiso 1 1 calc R U . . .
H33B H 0.4221 0.4906 0.6448 0.166 Uiso 1 1 calc R U . . .
C33B C 0.1251(3) 1.0090(19) 0.4494(6) 0.152(5) Uani 1 1 d D . . . .
H33' H 0.1298 0.9883 0.4984 0.183 Uiso 1 1 calc R U . . .
H33 H 0.1239 1.1033 0.4454 0.183 Uiso 1 1 calc R U . . .
C29A C 0.4203(4) 0.0528(14) 0.5935(10) 0.202(9) Uani 1 1 d D . . . .
H29A H 0.4045 0.0267 0.6141 0.242 Uiso 1 1 calc R U . . .
H29B H 0.4243 -0.0201 0.5656 0.242 Uiso 1 1 calc R U . . .
C41B C 0.1016(4) 0.751(2) 0.2277(12) 0.196(8) Uani 1 1 d D . . . .
H41C H 0.0948 0.8047 0.1871 0.235 Uiso 1 1 calc R U . . .
H41D H 0.0996 0.6604 0.2143 0.235 Uiso 1 1 calc R U . . .
C38A C 0.4705(5) 0.682(3) 0.434(2) 0.35(2) Uani 1 1 d D . . . .
H38A H 0.4798 0.6141 0.4124 0.416 Uiso 1 1 calc R U . . .
H38B H 0.4697 0.6509 0.4796 0.416 Uiso 1 1 calc R U . . .
C37B C 0.1316(4) 0.5526(15) 0.4433(13) 0.201(9) Uani 1 1 d D . . . .
H37D H 0.1280 0.4833 0.4091 0.241 Uiso 1 1 calc R U . . .
H37C H 0.1469 0.5228 0.4804 0.241 Uiso 1 1 calc R U . . .
C31A C 0.4534(7) -0.055(3) 0.6886(17) 0.36(2) Uani 1 1 d D . . . .
H31A H 0.4377 -0.1155 0.6865 0.434 Uiso 1 1 calc R U . . .
H31B H 0.4682 -0.0983 0.6701 0.434 Uiso 1 1 calc R U . . .
C2SA C 0.3140(3) 0.2538(18) 0.2890(9) 0.181(7) Uani 1 1 d . . . A 1
H2S4 H 0.3283 0.1914 0.3087 0.271 Uiso 1 1 calc R U . A 1
H2S5 H 0.3014 0.2159 0.2496 0.271 Uiso 1 1 calc R U . A 1
H2S6 H 0.3230 0.3297 0.2747 0.271 Uiso 1 1 calc R U . A 1
C35B C 0.0763(4) 1.019(3) 0.466(2) 0.34(2) Uani 1 1 d D . . . .
H35D H 0.0851 1.0999 0.4843 0.409 Uiso 1 1 calc R U . . .
H35C H 0.0595 1.0436 0.4312 0.409 Uiso 1 1 calc R U . . .
C35A C 0.4752(5) 0.505(3) 0.6677(17) 0.309(19) Uani 1 1 d . . . . .
H35A H 0.4898 0.5501 0.6492 0.371 Uiso 1 1 calc R U . . .
H35B H 0.4648 0.5718 0.6870 0.371 Uiso 1 1 calc R U . . .
C30A C 0.4431(6) 0.066(2) 0.6453(13) 0.292(16) Uani 1 1 d D . . . .
H30A H 0.4387 0.1333 0.6762 0.350 Uiso 1 1 calc R U . . .
H30B H 0.4588 0.0984 0.6259 0.350 Uiso 1 1 calc R U . . .
C38B C 0.1071(6) 0.567(2) 0.4704(16) 0.306(18) Uani 1 1 d D . . . .
H38D H 0.0911 0.5870 0.4329 0.367 Uiso 1 1 calc R U . . .
H38C H 0.1098 0.6409 0.5018 0.367 Uiso 1 1 calc R U . . .
C42A C 0.4668(4) 0.256(4) 0.4709(15) 0.37(2) Uani 1 1 d D . . . .
H42F H 0.4606 0.1935 0.5016 0.448 Uiso 1 1 calc R U . E 1
H42E H 0.4652 0.3430 0.4889 0.448 Uiso 1 1 calc R U . E 1
C34A C 0.4531(4) 0.445(2) 0.6022(18) 0.295(18) Uani 1 1 d D . . . .
H34A H 0.4597 0.4618 0.5598 0.354 Uiso 1 1 calc R U . . .
H34B H 0.4516 0.3509 0.6075 0.354 Uiso 1 1 calc R U . . .
C39B C 0.0994(6) 0.446(2) 0.5097(16) 0.272(14) Uani 1 1 d D . . . .
H39' H 0.0839 0.3980 0.4807 0.327 Uiso 1 1 calc R U . . .
H39 H 0.1158 0.3887 0.5219 0.327 Uiso 1 1 calc R U . . .
C30B C 0.0822(4) 1.203(3) 0.2499(18) 0.299(18) Uani 1 1 d D . . . .
H30C H 0.0712 1.1243 0.2379 0.359 Uiso 1 1 calc R U . . .
H30D H 0.0861 1.2125 0.2999 0.359 Uiso 1 1 calc R U . . .
C43B C 0.0528(4) 0.741(5) 0.231(3) 0.52(4) Uani 1 1 d . . . . .
H43' H 0.0509 0.7812 0.1862 0.624 Uiso 1 1 calc R U . . .
H43 H 0.0520 0.6469 0.2242 0.624 Uiso 1 1 calc R U . . .
C34B C 0.0982(5) 0.958(2) 0.422(2) 0.320(19) Uani 1 1 d D . . . .
H34C H 0.0985 0.8633 0.4254 0.384 Uiso 1 1 calc R U . . .
H34D H 0.0924 0.9810 0.3732 0.384 Uiso 1 1 calc R U . . .
C42B C 0.0857(6) 0.779(4) 0.2798(15) 0.36(2) Uani 1 1 d D . . . .
H42B H 0.0871 0.8698 0.2938 0.430 Uiso 1 1 calc R U . . .
H42A H 0.0912 0.7231 0.3200 0.430 Uiso 1 1 calc R U . . .
C31B C 0.0662(7) 1.311(4) 0.220(3) 0.53(6) Uani 1 1 d D . . . .
H31C H 0.0550 1.2872 0.1745 0.642 Uiso 1 1 calc R U . . .
H31D H 0.0789 1.3820 0.2135 0.642 Uiso 1 1 calc R U . . .
C36A C 0.4895(9) 0.430(4) 0.723(4) 0.54(5) Uani 1 1 d . . . . .
H36A H 0.5015 0.4853 0.7564 0.807 Uiso 1 1 calc R U . . .
H36B H 0.4757 0.3874 0.7451 0.807 Uiso 1 1 calc R U . . .
H36C H 0.5010 0.3655 0.7069 0.807 Uiso 1 1 calc R U . . .
C40A C 0.5131(15) 0.794(9) 0.513(4) 0.69(6) Uiso 1 1 d D . . . .
H40A H 0.5254 0.8687 0.5171 1.033 Uiso 1 1 calc R U . . .
H40B H 0.5033 0.7924 0.5509 1.033 Uiso 1 1 calc R U . . .
H40C H 0.5244 0.7159 0.5142 1.033 Uiso 1 1 calc R U . . .
C32A C 0.4649(12) -0.017(4) 0.7615(18) 0.53(5) Uani 1 1 d D . . . .
H32A H 0.4713 -0.0935 0.7883 0.802 Uiso 1 1 calc R U . . .
H32B H 0.4806 0.0420 0.7635 0.802 Uiso 1 1 calc R U . . .
H32C H 0.4502 0.0249 0.7799 0.802 Uiso 1 1 calc R U . . .
O1W O 0.2652(8) 1.378(4) 0.575(2) 0.478(19) Uiso 1 1 d . . . . .
H1W H 0.2581 1.4163 0.5290 0.716 Uiso 1 1 d R U . . .
H2W H 0.2499 1.3867 0.6011 0.716 Uiso 1 1 d R U . . .
O4W O 0.2848(11) 0.875(4) 0.572(3) 0.75(6) Uani 1 1 d . . . . .
H7W H 0.2822 0.9214 0.5265 1.126 Uiso 1 1 d R U . . .
H8W H 0.2999 0.9305 0.6003 1.126 Uiso 1 1 d R U . . .
C39A C 0.4911(15) 0.800(7) 0.444(3) 0.55(4) Uiso 1 1 d D . . . .
H39A H 0.5011 0.8030 0.4062 0.655 Uiso 1 1 calc R U . . .
H39B H 0.4800 0.8796 0.4429 0.655 Uiso 1 1 calc R U . . .
C36B C 0.0651(8) 0.960(7) 0.522(2) 0.60(6) Uani 1 1 d D . . . .
H36D H 0.0525 1.0207 0.5374 0.905 Uiso 1 1 calc R U . . .
H36F H 0.0548 0.8821 0.5055 0.905 Uiso 1 1 calc R U . . .
H36E H 0.0807 0.9391 0.5593 0.905 Uiso 1 1 calc R U . . .
C40B C 0.0906(11) 0.492(5) 0.5722(19) 0.58(6) Uani 1 1 d D . . . .
H40F H 0.0857 0.4181 0.5975 0.873 Uiso 1 1 calc R U . . .
H40E H 0.1060 0.5387 0.6007 0.873 Uiso 1 1 calc R U . . .
H40D H 0.0743 0.5479 0.5597 0.873 Uiso 1 1 calc R U . . .
C32B C 0.0469(14) 1.352(7) 0.267(4) 0.65(6) Uiso 1 1 d D . . . .
H32D H 0.0357 1.4259 0.2468 0.969 Uiso 1 1 calc R U . . .
H32E H 0.0344 1.2814 0.2720 0.969 Uiso 1 1 calc R U . . .
H32F H 0.0582 1.3759 0.3109 0.969 Uiso 1 1 calc R U . . .
C43A C 0.4992(4) 0.227(4) 0.465(2) 0.40(3) Uani 1 1 d D . . F 1
H43A H 0.5011 0.1399 0.4483 0.478 Uiso 1 1 calc R U . F 1
H43B H 0.5056 0.2895 0.4347 0.478 Uiso 1 1 calc R U . F 1
C44A C 0.5157(11) 0.243(7) 0.538(3) 0.59(5) Uiso 1 1 d D . . . .
H44A H 0.5356 0.2270 0.5397 0.880 Uiso 1 1 calc R U . F 1
H44B H 0.5132 0.3296 0.5540 0.880 Uiso 1 1 calc R U . F 1
H44C H 0.5088 0.1811 0.5675 0.880 Uiso 1 1 calc R U . F 1
C44B C 0.025(4) 0.785(12) 0.265(8) 1.01(12) Uiso 1 1 d . . . . .
H44' H 0.0077 0.7599 0.2341 1.512 Uiso 1 1 calc R U . . .
H44 H 0.0263 0.7438 0.3088 1.512 Uiso 1 1 calc R U . . .
H44" H 0.0253 0.8783 0.2707 1.512 Uiso 1 1 calc R U . . .


_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
O1B C2B 1.374(11) . ?
O1B C29B 1.461(15) . ?
O2B C9B 1.362(10) . ?
O2B C33B 1.481(15) . ?
S1A O1SA 1.588(11) . ?
S1A C2SA 1.690(15) . ?
S1A C1SA 1.821(13) . ?
O2A C9A 1.374(10) . ?
O2A C33A 1.437(14) . ?
N2A C12A 1.363(13) . ?
S1B O1SB 1.556(11) . ?
S1B C2SB 1.702(16) . ?
S1B C1SB 1.805(13) . ?
C29B C30B 1.47(3) . ?
C2B C3B 1.383(12) . ?
C2B C1B 1.393(12) . ?
C3B C4B 1.378(13) . ?
C3B C7B 1.514(11) . ?
C7B C8B 1.517(12) . ?
C8B C9B 1.406(12) . ?
C8B C13B 1.409(12) . ?
C9B C10B 1.394(12) . ?
C10B C11B 1.400(13) . ?
C10B C14B 1.533(12) . ?
C14B C15B 1.520(11) . ?
C15B C16B 1.370(12) . ?
C15B C20B 1.389(12) . ?
C20B C19B 1.405(12) . ?
C19B C18B 1.395(12) . ?
C19B N3B 1.395(12) . ?
C1B C6B 1.373(12) . ?
C1B C28B 1.541(12) . ?
C6B C5B 1.404(13) . ?
C5B C4B 1.380(12) . ?
C5B N1B 1.391(13) . ?
C13B C12B 1.370(14) . ?
C12B C11B 1.361(13) . ?
C12B N2B 1.394(13) . ?
C18B C17B 1.379(12) . ?
C17B C16B 1.390(12) . ?
C17B C21B 1.526(12) . ?
C21B C22B 1.504(11) . ?
C22B C27B 1.388(12) . ?
C22B C23B 1.385(11) . ?
C27B C26B 1.429(13) . ?
C26B C25B 1.338(12) . ?
C26B N4B 1.438(12) . ?
C25B C24B 1.392(12) . ?
C24B C23B 1.394(11) . ?
C24B C28B 1.512(12) . ?
C23B O4B 1.387(9) . ?
O4B C41B 1.55(2) . ?
C16B O3B 1.379(10) . ?
O3B C37B 1.420(16) . ?
N3A C19A 1.383(13) . ?
C19A C20A 1.367(12) . ?
C19A C18A 1.394(12) . ?
C18A C17A 1.337(13) . ?
C17A C16A 1.411(13) . ?
C17A C21A 1.545(13) . ?
C21A C22A 1.507(12) . ?
C22A C23A 1.381(11) . ?
C22A C27A 1.398(12) . ?
C23A O4A 1.382(9) . ?
C23A C24A 1.395(11) . ?
C24A C25A 1.379(12) . ?
C24A C28A 1.509(11) . ?
C28A C1A 1.492(12) . ?
C1A C6A 1.375(12) . ?
C1A C2A 1.403(11) . ?
C6A C5A 1.404(13) . ?
C5A N1A 1.351(13) . ?
C5A C4A 1.409(13) . ?
C2A C3A 1.376(12) . ?
C2A O1A 1.392(10) . ?
C3A C4A 1.385(12) . ?
C3A C7A 1.508(12) . ?
C7A C8A 1.545(12) . ?
C8A C9A 1.382(12) . ?
C8A C13A 1.388(13) . ?
C9A C10A 1.397(12) . ?
C10A C11A 1.392(13) . ?
C10A C14A 1.529(12) . ?
C11A C12A 1.370(14) . ?
C12A C13A 1.365(14) . ?
C14A C15A 1.545(12) . ?
C15A C20A 1.354(13) . ?
C15A C16A 1.412(13) . ?
C16A O3A 1.371(12) . ?
O3A C37A 1.411(15) . ?
C37A C38A 1.37(3) . ?
C25A C26A 1.428(12) . ?
C26A C27A 1.359(12) . ?
C26A N4A 1.424(11) . ?
O4A C41A 1.524(18) . ?
O1A C29A 1.406(14) . ?
C41A C42A 1.35(2) . ?
C33A C34A 1.377(19) . ?
C33B C34B 1.39(2) . ?
C29A C30A 1.336(18) . ?
C41B C42B 1.43(2) . ?
C38A C39A 1.55(7) . ?
C37B C38B 1.397(16) . ?
C31A C32A 1.481(19) . ?
C31A C30A 1.534(19) . ?
C35B C36B 1.46(3) . ?
C35B C34B 1.62(4) . ?
C35A C36A 1.40(6) . ?
C35A C34A 1.61(3) . ?
C38B C39B 1.548(19) . ?
C42A C43A 1.60(2) . ?
C39B C40B 1.46(3) . ?
C30B C31B 1.40(4) . ?
C43B C44B 1.67(16) . ?
C43B C42B 1.71(5) . ?
C31B C32B 1.50(2) . ?
C40A C39A 1.54(3) . ?
C43A C44A 1.50(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
C2B O1B C29B 111.8(10) . . ?
C9B O2B C33B 113.7(7) . . ?
O1SA S1A C2SA 104.2(8) . . ?
O1SA S1A C1SA 103.9(6) . . ?
C2SA S1A C1SA 97.0(8) . . ?
C9A O2A C33A 114.9(7) . . ?
O1SB S1B C2SB 103.1(7) . . ?
O1SB S1B C1SB 104.3(6) . . ?
C2SB S1B C1SB 96.8(9) . . ?
C30B C29B O1B 111.5(16) . . ?
O1B C2B C3B 119.8(8) . . ?
O1B C2B C1B 119.1(9) . . ?
C3B C2B C1B 121.1(9) . . ?
C4B C3B C2B 118.0(8) . . ?
C4B C3B C7B 120.6(8) . . ?
C2B C3B C7B 121.3(9) . . ?
C8B C7B C3B 110.7(7) . . ?
C9B C8B C13B 117.2(8) . . ?
C9B C8B C7B 120.7(9) . . ?
C13B C8B C7B 121.8(9) . . ?
O2B C9B C10B 120.2(8) . . ?
O2B C9B C8B 119.4(8) . . ?
C10B C9B C8B 120.2(9) . . ?
C9B C10B C11B 119.5(9) . . ?
C9B C10B C14B 120.0(8) . . ?
C11B C10B C14B 120.4(8) . . ?
C15B C14B C10B 112.0(6) . . ?
C16B C15B C20B 117.7(8) . . ?
C16B C15B C14B 124.0(9) . . ?
C20B C15B C14B 118.2(8) . . ?
C15B C20B C19B 121.5(8) . . ?
C18B C19B N3B 120.6(8) . . ?
C18B C19B C20B 118.6(9) . . ?
N3B C19B C20B 120.8(9) . . ?
C6B C1B C2B 118.7(8) . . ?
C6B C1B C28B 118.4(8) . . ?
C2B C1B C28B 123.0(10) . . ?
C1B C6B C5B 121.2(8) . . ?
C4B C5B N1B 122.0(9) . . ?
C4B C5B C6B 117.6(9) . . ?
N1B C5B C6B 120.4(8) . . ?
C3B C4B C5B 122.5(9) . . ?
C12B C13B C8B 122.6(9) . . ?
C11B C12B C13B 119.1(10) . . ?
C11B C12B N2B 122.0(11) . . ?
C13B C12B N2B 118.8(11) . . ?
C12B C11B C10B 121.2(9) . . ?
C17B C18B C19B 119.9(8) . . ?
C18B C17B C16B 119.6(8) . . ?
C18B C17B C21B 118.1(7) . . ?
C16B C17B C21B 122.3(9) . . ?
C22B C21B C17B 112.5(6) . . ?
C27B C22B C23B 118.4(8) . . ?
C27B C22B C21B 120.1(8) . . ?
C23B C22B C21B 121.5(8) . . ?
C22B C27B C26B 119.1(9) . . ?
C25B C26B C27B 120.5(8) . . ?
C25B C26B N4B 122.2(9) . . ?
C27B C26B N4B 117.2(9) . . ?
C26B C25B C24B 121.8(8) . . ?
C25B C24B C23B 117.4(8) . . ?
C25B C24B C28B 121.3(8) . . ?
C23B C24B C28B 121.1(8) . . ?
C24B C28B C1B 113.8(7) . . ?
O4B C23B C22B 118.9(7) . . ?
O4B C23B C24B 118.4(7) . . ?
C22B C23B C24B 122.7(7) . . ?
C23B O4B C41B 109.1(9) . . ?
O3B C16B C15B 118.2(8) . . ?
O3B C16B C17B 119.8(8) . . ?
C15B C16B C17B 122.0(9) . . ?
C16B O3B C37B 109.2(9) . . ?
C20A C19A N3A 121.4(10) . . ?
C20A C19A C18A 117.7(9) . . ?
N3A C19A C18A 120.8(9) . . ?
C17A C18A C19A 121.6(8) . . ?
C18A C17A C16A 120.3(9) . . ?
C18A C17A C21A 119.3(8) . . ?
C16A C17A C21A 120.4(10) . . ?
C22A C21A C17A 113.5(7) . . ?
C23A C22A C27A 117.8(8) . . ?
C23A C22A C21A 121.3(8) . . ?
C27A C22A C21A 120.6(8) . . ?
C22A C23A O4A 119.4(7) . . ?
C22A C23A C24A 122.5(8) . . ?
O4A C23A C24A 118.0(7) . . ?
C25A C24A C23A 118.1(8) . . ?
C25A C24A C28A 120.8(8) . . ?
C23A C24A C28A 121.0(7) . . ?
C1A C28A C24A 112.8(7) . . ?
C6A C1A C2A 117.5(8) . . ?
C6A C1A C28A 119.6(8) . . ?
C2A C1A C28A 122.9(9) . . ?
C1A C6A C5A 122.0(8) . . ?
N1A C5A C6A 121.4(9) . . ?
N1A C5A C4A 121.2(9) . . ?
C6A C5A C4A 117.4(9) . . ?
C3A C2A O1A 119.4(8) . . ?
C3A C2A C1A 122.7(9) . . ?
O1A C2A C1A 117.8(8) . . ?
C2A C3A C4A 117.7(8) . . ?
C2A C3A C7A 123.6(9) . . ?
C4A C3A C7A 118.6(9) . . ?
C3A C7A C8A 112.2(6) . . ?
C9A C8A C13A 118.9(9) . . ?
C9A C8A C7A 120.3(9) . . ?
C13A C8A C7A 120.7(9) . . ?
O2A C9A C8A 119.8(8) . . ?
O2A C9A C10A 119.8(9) . . ?
C8A C9A C10A 120.4(9) . . ?
C11A C10A C9A 117.7(9) . . ?
C11A C10A C14A 121.3(9) . . ?
C9A C10A C14A 120.9(10) . . ?
C12A C11A C10A 123.0(9) . . ?
N2A C12A C11A 119.6(12) . . ?
N2A C12A C13A 122.8(12) . . ?
C11A C12A C13A 117.6(10) . . ?
C12A C13A C8A 122.4(9) . . ?
C10A C14A C15A 109.3(7) . . ?
C20A C15A C16A 118.8(8) . . ?
C20A C15A C14A 121.3(9) . . ?
C16A C15A C14A 119.8(9) . . ?
O3A C16A C15A 121.6(8) . . ?
O3A C16A C17A 120.7(10) . . ?
C15A C16A C17A 117.7(10) . . ?
C16A O3A C37A 110.2(10) . . ?
C38A C37A O3A 112.6(18) . . ?
C15A C20A C19A 122.9(9) . . ?
C24A C25A C26A 120.6(8) . . ?
C27A C26A C25A 118.9(8) . . ?
C27A C26A N4A 120.9(8) . . ?
C25A C26A N4A 120.2(9) . . ?
C26A C27A C22A 122.0(8) . . ?
C23A O4A C41A 109.9(8) . . ?
C3A C4A C5A 121.7(9) . . ?
C2A O1A C29A 109.9(10) . . ?
C42A C41A O4A 111.5(16) . . ?
C34A C33A O2A 117.3(15) . . ?
C34B C33B O2B 116.8(18) . . ?
C30A C29A O1A 121.4(14) . . ?
C42B C41B O4B 107(2) . . ?
C37A C38A C39A 124(3) . . ?
C38B C37B O3B 119.0(14) . . ?
C32A C31A C30A 110(2) . . ?
C36B C35B C34B 129(4) . . ?
C36A C35A C34A 123(3) . . ?
C29A C30A C31A 117.4(19) . . ?
C37B C38B C39B 114.5(19) . . ?
C41A C42A C43A 107(2) . . ?
C33A C34A C35A 107(2) . . ?
C40B C39B C38B 108(3) . . ?
C31B C30B C29B 111(3) . . ?
C44B C43B C42B 116(8) . . ?
C33B C34B C35B 107(3) . . ?
C41B C42B C43B 97(3) . . ?
C30B C31B C32B 108(4) . . ?
C40A C39A C38A 113(5) . . ?
C44A C43A C42A 104(3) . . ?

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
C2B O1B C29B C30B -162.5(17) . . . . ?
C29B O1B C2B C3B 90.6(12) . . . . ?
C29B O1B C2B C1B -88.2(11) . . . . ?
O1B C2B C3B C4B -169.4(7) . . . . ?
C1B C2B C3B C4B 9.3(12) . . . . ?
O1B C2B C3B C7B 13.7(12) . . . . ?
C1B C2B C3B C7B -167.6(7) . . . . ?
C4B C3B C7B C8B -68.0(11) . . . . ?
C2B C3B C7B C8B 108.8(10) . . . . ?
C3B C7B C8B C9B -86.8(10) . . . . ?
C3B C7B C8B C13B 87.4(10) . . . . ?
C33B O2B C9B C10B 97.2(11) . . . . ?
C33B O2B C9B C8B -86.1(11) . . . . ?
C13B C8B C9B O2B -178.7(7) . . . . ?
C7B C8B C9B O2B -4.2(10) . . . . ?
C13B C8B C9B C10B -2.1(10) . . . . ?
C7B C8B C9B C10B 172.4(7) . . . . ?
O2B C9B C10B C11B 178.4(7) . . . . ?
C8B C9B C10B C11B 1.8(11) . . . . ?
O2B C9B C10B C14B 0.6(10) . . . . ?
C8B C9B C10B C14B -175.9(6) . . . . ?
C9B C10B C14B C15B 85.2(10) . . . . ?
C11B C10B C14B C15B -92.6(9) . . . . ?
C10B C14B C15B C16B -102.7(10) . . . . ?
C10B C14B C15B C20B 73.1(10) . . . . ?
C16B C15B C20B C19B 1.9(12) . . . . ?
C14B C15B C20B C19B -174.2(8) . . . . ?
C15B C20B C19B C18B 5.9(14) . . . . ?
C15B C20B C19B N3B -172.4(10) . . . . ?
O1B C2B C1B C6B 169.6(7) . . . . ?
C3B C2B C1B C6B -9.2(12) . . . . ?
O1B C2B C1B C28B -12.2(11) . . . . ?
C3B C2B C1B C28B 169.1(7) . . . . ?
C2B C1B C6B C5B 1.7(13) . . . . ?
C28B C1B C6B C5B -176.6(8) . . . . ?
C1B C6B C5B C4B 5.2(14) . . . . ?
C1B C6B C5B N1B -173.2(9) . . . . ?
C2B C3B C4B C5B -2.0(13) . . . . ?
C7B C3B C4B C5B 174.9(8) . . . . ?
N1B C5B C4B C3B 173.4(9) . . . . ?
C6B C5B C4B C3B -5.1(14) . . . . ?
C9B C8B C13B C12B 0.0(11) . . . . ?
C7B C8B C13B C12B -174.4(7) . . . . ?
C8B C13B C12B C11B 2.4(12) . . . . ?
C8B C13B C12B N2B 179.2(8) . . . . ?
C13B C12B C11B C10B -2.7(12) . . . . ?
N2B C12B C11B C10B -179.4(8) . . . . ?
C9B C10B C11B C12B 0.7(11) . . . . ?
C14B C10B C11B C12B 178.4(7) . . . . ?
N3B C19B C18B C17B 171.4(9) . . . . ?
C20B C19B C18B C17B -7.0(13) . . . . ?
C19B C18B C17B C16B 0.4(12) . . . . ?
C19B C18B C17B C21B 178.6(8) . . . . ?
C18B C17B C21B C22B -69.7(10) . . . . ?
C16B C17B C21B C22B 108.5(9) . . . . ?
C17B C21B C22B C27B 95.1(9) . . . . ?
C17B C21B C22B C23B -81.8(10) . . . . ?
C23B C22B C27B C26B 1.3(11) . . . . ?
C21B C22B C27B C26B -175.7(7) . . . . ?
C22B C27B C26B C25B 1.4(12) . . . . ?
C22B C27B C26B N4B 178.1(8) . . . . ?
C27B C26B C25B C24B -3.6(13) . . . . ?
N4B C26B C25B C24B 179.9(8) . . . . ?
C26B C25B C24B C23B 2.9(12) . . . . ?
C26B C25B C24B C28B 177.9(8) . . . . ?
C25B C24B C28B C1B -96.0(10) . . . . ?
C23B C24B C28B C1B 78.8(11) . . . . ?
C6B C1B C28B C24B 72.0(10) . . . . ?
C2B C1B C28B C24B -106.3(10) . . . . ?
C27B C22B C23B O4B 178.4(7) . . . . ?
C21B C22B C23B O4B -4.6(10) . . . . ?
C27B C22B C23B C24B -2.0(11) . . . . ?
C21B C22B C23B C24B 175.0(7) . . . . ?
C25B C24B C23B O4B 179.6(7) . . . . ?
C28B C24B C23B O4B 4.6(11) . . . . ?
C25B C24B C23B C22B 0.0(11) . . . . ?
C28B C24B C23B C22B -175.0(7) . . . . ?
C22B C23B O4B C41B -92.3(11) . . . . ?
C24B C23B O4B C41B 88.1(12) . . . . ?
C20B C15B C16B O3B 169.8(7) . . . . ?
C14B C15B C16B O3B -14.3(11) . . . . ?
C20B C15B C16B C17B -8.8(11) . . . . ?
C14B C15B C16B C17B 167.1(7) . . . . ?
C18B C17B C16B O3B -170.8(7) . . . . ?
C21B C17B C16B O3B 11.1(11) . . . . ?
C18B C17B C16B C15B 7.8(11) . . . . ?
C21B C17B C16B C15B -170.3(7) . . . . ?
C15B C16B O3B C37B -93.9(12) . . . . ?
C17B C16B O3B C37B 84.7(12) . . . . ?
C20A C19A C18A C17A -3.5(14) . . . . ?
N3A C19A C18A C17A 173.4(10) . . . . ?
C19A C18A C17A C16A -3.7(13) . . . . ?
C19A C18A C17A C21A 177.0(8) . . . . ?
C18A C17A C21A C22A -73.5(10) . . . . ?
C16A C17A C21A C22A 107.2(10) . . . . ?
C17A C21A C22A C23A -79.3(10) . . . . ?
C17A C21A C22A C27A 94.7(9) . . . . ?
C27A C22A C23A O4A -179.2(7) . . . . ?
C21A C22A C23A O4A -5.1(11) . . . . ?
C27A C22A C23A C24A -0.3(11) . . . . ?
C21A C22A C23A C24A 173.9(7) . . . . ?
C22A C23A C24A C25A 2.4(11) . . . . ?
O4A C23A C24A C25A -178.7(7) . . . . ?
C22A C23A C24A C28A -174.2(7) . . . . ?
O4A C23A C24A C28A 4.8(11) . . . . ?
C25A C24A C28A C1A -93.6(10) . . . . ?
C23A C24A C28A C1A 82.9(10) . . . . ?
C24A C28A C1A C6A 67.9(10) . . . . ?
C24A C28A C1A C2A -109.6(9) . . . . ?
C2A C1A C6A C5A -1.1(12) . . . . ?
C28A C1A C6A C5A -178.8(8) . . . . ?
C1A C6A C5A N1A -170.5(10) . . . . ?
C1A C6A C5A C4A 7.2(13) . . . . ?
C6A C1A C2A C3A -7.8(11) . . . . ?
C28A C1A C2A C3A 169.8(7) . . . . ?
C6A C1A C2A O1A 171.1(7) . . . . ?
C28A C1A C2A O1A -11.3(11) . . . . ?
O1A C2A C3A C4A -169.1(7) . . . . ?
C1A C2A C3A C4A 9.8(12) . . . . ?
O1A C2A C3A C7A 14.2(11) . . . . ?
C1A C2A C3A C7A -166.9(7) . . . . ?
C2A C3A C7A C8A 103.2(10) . . . . ?
C4A C3A C7A C8A -73.5(10) . . . . ?
C3A C7A C8A C9A -84.2(10) . . . . ?
C3A C7A C8A C13A 92.6(9) . . . . ?
C33A O2A C9A C8A -97.8(10) . . . . ?
C33A O2A C9A C10A 84.6(10) . . . . ?
C13A C8A C9A O2A -178.9(6) . . . . ?
C7A C8A C9A O2A -2.0(10) . . . . ?
C13A C8A C9A C10A -1.4(10) . . . . ?
C7A C8A C9A C10A 175.5(6) . . . . ?
O2A C9A C10A C11A 179.0(7) . . . . ?
C8A C9A C10A C11A 1.5(10) . . . . ?
O2A C9A C10A C14A 3.7(10) . . . . ?
C8A C9A C10A C14A -173.9(7) . . . . ?
C9A C10A C11A C12A -0.7(11) . . . . ?
C14A C10A C11A C12A 174.7(7) . . . . ?
C10A C11A C12A N2A 179.7(8) . . . . ?
C10A C11A C12A C13A -0.3(12) . . . . ?
N2A C12A C13A C8A -179.5(8) . . . . ?
C11A C12A C13A C8A 0.4(12) . . . . ?
C9A C8A C13A C12A 0.4(11) . . . . ?
C7A C8A C13A C12A -176.5(7) . . . . ?
C11A C10A C14A C15A -88.3(9) . . . . ?
C9A C10A C14A C15A 86.9(10) . . . . ?
C10A C14A C15A C20A 69.7(10) . . . . ?
C10A C14A C15A C16A -109.4(10) . . . . ?
C20A C15A C16A O3A 168.4(8) . . . . ?
C14A C15A C16A O3A -12.5(12) . . . . ?
C20A C15A C16A C17A -11.2(11) . . . . ?
C14A C15A C16A C17A 167.9(7) . . . . ?
C18A C17A C16A O3A -168.6(8) . . . . ?
C21A C17A C16A O3A 10.7(11) . . . . ?
C18A C17A C16A C15A 11.1(12) . . . . ?
C21A C17A C16A C15A -169.7(7) . . . . ?
C15A C16A O3A C37A -89.0(12) . . . . ?
C17A C16A O3A C37A 90.7(11) . . . . ?
C16A O3A C37A C38A 176(2) . . . . ?
C16A C15A C20A C19A 4.2(13) . . . . ?
C14A C15A C20A C19A -174.9(8) . . . . ?
N3A C19A C20A C15A -173.7(9) . . . . ?
C18A C19A C20A C15A 3.3(14) . . . . ?
C23A C24A C25A C26A -1.6(11) . . . . ?
C28A C24A C25A C26A 175.0(7) . . . . ?
C24A C25A C26A C27A -1.4(12) . . . . ?
C24A C25A C26A N4A -178.2(8) . . . . ?
C25A C26A C27A C22A 3.6(12) . . . . ?
N4A C26A C27A C22A -179.6(8) . . . . ?
C23A C22A C27A C26A -2.8(12) . . . . ?
C21A C22A C27A C26A -177.0(8) . . . . ?
C22A C23A O4A C41A -89.0(11) . . . . ?
C24A C23A O4A C41A 92.0(11) . . . . ?
C2A C3A C4A C5A -3.1(13) . . . . ?
C7A C3A C4A C5A 173.8(8) . . . . ?
N1A C5A C4A C3A 172.7(10) . . . . ?
C6A C5A C4A C3A -5.1(14) . . . . ?
C3A C2A O1A C29A 89.2(13) . . . . ?
C1A C2A O1A C29A -89.8(12) . . . . ?
C23A O4A C41A C42A -161(2) . . . . ?
C9A O2A C33A C34A 170.7(18) . . . . ?
C9B O2B C33B C34B -174.9(19) . . . . ?
C2A O1A C29A C30A -155(2) . . . . ?
C23B O4B C41B C42B 167(2) . . . . ?
O3A C37A C38A C39A -160(4) . . . . ?
C16B O3B C37B C38B 158(2) . . . . ?
O1A C29A C30A C31A -175(3) . . . . ?
C32A C31A C30A C29A -146(4) . . . . ?
O3B C37B C38B C39B -174(2) . . . . ?
O4A C41A C42A C43A -177(2) . . . . ?
O2A C33A C34A C35A -177.0(17) . . . . ?
C36A C35A C34A C33A 120(5) . . . . ?
C37B C38B C39B C40B 138(3) . . . . ?
O1B C29B C30B C31B 175(3) . . . . ?
O2B C33B C34B C35B 178.7(18) . . . . ?
C36B C35B C34B C33B -100(4) . . . . ?
O4B C41B C42B C43B 178.5(19) . . . . ?
C44B C43B C42B C41B -168(6) . . . . ?
C29B C30B C31B C32B -155(4) . . . . ?
C37A C38A C39A C40A 150(5) . . . . ?
C41A C42A C43A C44A 179(4) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045

_shelxl_version_number           2014-3

