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

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

data_mjs20_d
_database_code_depnum_ccdc_archive 'CCDC 2271529'
loop_
_audit_author_name
_audit_author_address
'Ravi Kanth Kamlekar'
;VIT Vellore
India
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H102 N3 Na O12 S3, 3(H2 O)'
_chemical_formula_sum            'C51 H108 N3 Na O15 S3'
_chemical_formula_weight         1122.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Na Na 0.0362 0.0249 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3204(2)
_cell_length_b                   13.5037(9)
_cell_length_c                   43.718(2)
_cell_angle_alpha                82.294(5)
_cell_angle_beta                 89.769(4)
_cell_angle_gamma                89.830(4)
_cell_volume                     3112.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    105(7)
_cell_measurement_theta_max      25.2870
_cell_measurement_theta_min      2.3290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2090
_diffrn_reflns_av_unetI/netI     0.3196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            50933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      105(7)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  38.64   0.38    7.99    --  -14.97 -15.00   0.00   78
  2  ω     20.00  79.66   0.38    7.99    --   16.22  45.00 -30.00  157
  3  ω      2.00  52.16   0.38    7.99    --  -14.97  45.00-120.00  132
  4  ω    -38.00  48.26   0.38    7.99    --  -14.97  45.00 -90.00  227
  5  ω    -39.00  56.00   0.38    7.99    --  -14.97  30.00-150.00  250
  6  ω     -5.00  21.22   0.38    7.99    --  -14.97 -94.00-150.00   69
  7  ω      7.00  60.20   0.38    7.99    --   16.22-109.00-130.00  140
  8  ω     11.00  70.28   0.38    7.99    --   16.22-125.00-180.00  156
  9  ω    -27.00  20.50   0.38    7.99    --  -14.97 -94.00-120.00  125
 10  ω    -49.00  11.04   0.38    7.99    --   16.22 -61.00-180.00  158
 11  ω    -53.00 -23.74   0.38    7.99    --  -14.97 125.00 -60.00   77
 12  ω    -50.00  -0.98   0.38    7.99    --  -14.97 109.00 -34.00  129
 13  ω    -31.00  21.06   0.38    7.99    --  -14.97 -94.00 -30.00  137
 14  ω    -35.00  -6.88   0.38    7.99    --  -14.97 -15.00   0.00   74
 15  ω    -36.00  21.00   0.38    7.99    --  -14.97 -94.00  30.00  150
 16  ω    -36.00  16.06   0.38    7.99    --  -14.97 -94.00  90.00  137
 17  ω     13.00  51.00   0.38    7.99    --   16.22 -94.00 120.00  100
 18  ω     32.00  70.00   0.38    7.99    --   16.22-125.00 150.00  100
 19  ω      2.00  36.20   0.38    7.99    --   16.22 -61.00 150.00   90
 20  ω     17.00  48.16   0.38    7.99    --  -14.97  30.00 120.00   82
 21  ω     10.00  74.22   0.38    7.99    --   16.22  61.00  90.00  169
 22  ω    -23.00   3.22   0.38    7.99    --  -14.97  30.00 120.00   69
 23  ω    -27.00  -2.68   0.38    7.99    --  -14.97 -45.00  90.00   64
 24  ω    -36.00  -0.66   0.38    7.99    --   16.22 -94.00 120.00   93
 25  ω    -43.00 -17.92   0.38    7.99    --   16.22 -61.00 150.00   66
 26  ω    -71.00 -40.98   0.38    7.99    --  -14.97 -45.00  90.00   79
 27  ω    -40.00  38.28   0.38    7.99    --  -14.97  30.00  60.00  206
 28  ω    -43.00  37.94   0.38    7.99    --  -14.97  61.00 -30.00  213
 29  ω    -90.00 -59.98   0.38    7.99    --  -14.97 -15.00   0.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3733
_reflns_number_total             11007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11007
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2790
_refine_ls_R_factor_gt           0.1111
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.3161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O00I-H00M
 0.85 with sigma of 0.02
3.a Free rotating group:
 O00H(H00I,H00L), O00I(H00M,H00N), O00L(H00O,H00P)
3.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00O(H00C,H00D), C00P(H00E,H00F), C4(H4A,H4B), C3(H3A,H3B),
 C6(H6A,H6B), C11(H11A,H11B), C00W(H00G,H00H), C17(H17A,H17B), C2(H2A,H2B),
 C010(H01A,H01B), C011(H01C,H01D), C8(H8A,H8B), C013(H01E,H01F), C014(H01G,
 H01H), C015(H01I,H01J), C016(H01K,H01L), C017(H01M,H01N), C10(H10A,H10B),
 C019(H01O,H01P), C5(H5A,H5B), C01B(H01Q,H01R), C01C(H01S,H01T), C01D(H01U,
 H01V), C01E(H01W,H01X), C01F(H01Y,H), C7(H7A,H7B), C16(H16A,H16B), C01I(H01Z,
 HA), C01J(H01,HB), C13(H13A,H13B), C9(H9A,H9B), C01M(H2,HC), C01N(H3,HD),
 C01O(H4,HE), C01P(H5,HF), C01Q(H6,HG), C01R(H7,HH), C01S(H8,HI), C01T(H9,HJ),
 C01U(H10,HK), C01V(H11,HL), C01W(H12,HM), C14(H14A,H14B), C01Y(H13,HN)
3.c Aromatic/amide H refined with riding coordinates:
 N00J(H00J), N00K(H00K), N1(H1)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.7223(4) 0.25303(16) 0.43187(6) 0.0246(6) Uani 1 1 d . . . . .
S1C S 0.3028(4) 0.41091(15) 0.53485(5) 0.0221(6) Uani 1 1 d . . . . .
S1B S 0.8200(4) 0.10411(16) 0.54891(5) 0.0267(6) Uani 1 1 d . . . . .
Na1 Na 0.7954(5) 0.3423(2) 0.50267(8) 0.0261(9) Uani 1 1 d . . . . .
O2C O 0.1837(9) 0.5090(4) 0.53142(12) 0.0256(15) Uani 1 1 d . . . . .
O4A O 0.4519(9) 0.2285(4) 0.43456(13) 0.0274(16) Uani 1 1 d . . . . .
O2A O 0.8385(10) 0.2481(4) 0.46211(13) 0.0287(15) Uani 1 1 d . . . . .
O3C O 0.5742(8) 0.4191(4) 0.53932(13) 0.0245(15) Uani 1 1 d . . . . .
O4C O 0.2416(9) 0.3531(4) 0.50962(12) 0.0257(15) Uani 1 1 d . . . . .
O3B O 0.7356(9) 0.2074(4) 0.54101(13) 0.0289(15) Uani 1 1 d . . . . .
O4B O 0.7450(10) 0.0426(4) 0.52541(13) 0.0351(16) Uani 1 1 d . . . . .
O3A O 0.7661(9) 0.3488(4) 0.41237(14) 0.0308(16) Uani 1 1 d . . . . .
O5C O -0.1634(9) 0.4689(4) 0.62751(13) 0.0310(16) Uani 1 1 d . . . . .
O5B O 0.3287(10) 0.1605(4) 0.64463(14) 0.0344(17) Uani 1 1 d . . . . .
O2B O 1.0886(9) 0.0960(4) 0.55532(13) 0.0308(16) Uani 1 1 d . . . . .
O5A O 1.1798(10) 0.1463(4) 0.34599(13) 0.0346(17) Uani 1 1 d . . . . .
O1AA O 0.3126(11) 0.1422(6) 0.49536(15) 0.055(2) Uani 1 1 d G . . . .
H1AC H 0.164922 0.120964 0.492785 0.082 Uiso 1 1 d G U . . .
H1AD H 0.373134 0.154143 0.477231 0.082 Uiso 1 1 d G U . . .
O20A O 0.4094(11) 0.5725(5) 0.64615(14) 0.0420(18) Uani 1 1 d DG . . . .
H20A H 0.434153 0.566921 0.665506 0.063 Uiso 1 1 d DG U . . .
H20B H 0.514191 0.536068 0.638017 0.063 Uiso 1 1 d G U . . .
N3C N 0.1266(11) 0.3443(5) 0.62482(15) 0.0230(18) Uani 1 1 d . . . . .
H3C H 0.180825 0.285639 0.633518 0.028 Uiso 1 1 calc R U . . .
N3A N 0.8301(11) 0.2268(5) 0.35746(15) 0.0237(18) Uani 1 1 d . . . . .
H3A H 0.732372 0.279356 0.352839 0.028 Uiso 1 1 calc R U . . .
O1C O 0.7753(12) 0.5718(4) 0.5676(2) 0.061(2) Uani 1 1 d G . . . .
H1CC H 0.701643 0.626886 0.569090 0.092 Uiso 1 1 d G U . . .
H1CD H 0.920581 0.583252 0.559810 0.092 Uiso 1 1 d G U . . .
N3B N 0.6414(12) 0.0512(5) 0.63911(15) 0.0266(19) Uani 1 1 d . . . . .
H3B H 0.719772 -0.003228 0.647421 0.032 Uiso 1 1 calc R U . . .
C2C C 0.2532(14) 0.3914(6) 0.59768(18) 0.022(2) Uani 1 1 d . . . . .
H00A H 0.437059 0.385710 0.600902 0.026 Uiso 1 1 calc R U . . .
H00B H 0.209429 0.463312 0.594424 0.026 Uiso 1 1 calc R U . . .
C1C C 0.1855(14) 0.3459(5) 0.56940(17) 0.020(2) Uani 1 1 d . . . . .
H00C H 0.000133 0.342723 0.568015 0.024 Uiso 1 1 calc R U . . .
H00D H 0.250379 0.276529 0.571643 0.024 Uiso 1 1 calc R U . . .
C10C C 0.3122(14) 0.4591(6) 0.75073(19) 0.027(2) Uani 1 1 d . . . . .
H00E H 0.406917 0.506321 0.735688 0.032 Uiso 1 1 calc R U . . .
H00F H 0.409306 0.395959 0.754333 0.032 Uiso 1 1 calc R U . . .
C4B C 0.4329(15) 0.0791(7) 0.6532(2) 0.029(2) Uani 1 1 d . . . . .
C8B C 0.5764(14) 0.0803(6) 0.72241(19) 0.026(2) Uani 1 1 d . . . . .
H4A H 0.672529 0.017155 0.726745 0.031 Uiso 1 1 calc R U . . .
H4B H 0.671008 0.125249 0.706703 0.031 Uiso 1 1 calc R U . . .
C7B C 0.3220(13) 0.0580(6) 0.70913(18) 0.023(2) Uani 1 1 d . . . . .
H7BA H 0.226006 0.121242 0.704921 0.027 Uiso 1 1 calc R U . . .
H7BB H 0.227779 0.013142 0.724899 0.027 Uiso 1 1 calc R U . . .
C10B C 0.8154(14) 0.1471(6) 0.76553(19) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.906476 0.082805 0.769910 0.034 Uiso 1 1 calc R U . . .
H6B H 0.914855 0.191296 0.750130 0.034 Uiso 1 1 calc R U . . .
C15B C 1.2633(15) 0.3231(6) 0.88304(19) 0.032(2) Uani 1 1 d . . . . .
H11A H 1.157407 0.280060 0.898010 0.038 Uiso 1 1 calc R U . . .
H11B H 1.177522 0.388522 0.878384 0.038 Uiso 1 1 calc R U . . .
C4A C 1.0437(14) 0.2217(6) 0.3413(2) 0.027(2) Uani 1 1 d . . . . .
C10A C 0.6583(15) 0.1773(6) 0.22741(19) 0.030(2) Uani 1 1 d . . . . .
H00G H 0.571921 0.127716 0.242601 0.036 Uiso 1 1 calc R U . . .
H00H H 0.551333 0.237880 0.224167 0.036 Uiso 1 1 calc R U . . .
C1B C 0.6669(14) 0.0551(6) 0.58331(19) 0.026(2) Uani 1 1 d . . . . .
H17A H 0.483145 0.062978 0.580368 0.031 Uiso 1 1 calc R U . . .
H17B H 0.703707 -0.017266 0.587668 0.031 Uiso 1 1 calc R U . . .
C4C C -0.0712(15) 0.3859(6) 0.6375(2) 0.024(2) Uani 1 1 d . . . . .
C6B C 0.3347(14) 0.0098(6) 0.67960(19) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.444431 -0.050008 0.683004 0.031 Uiso 1 1 calc R U . . .
H2B H 0.164410 -0.012475 0.674574 0.031 Uiso 1 1 calc R U . . .
C12C C 0.5416(14) 0.5244(6) 0.79552(19) 0.028(2) Uani 1 1 d . . . . .
H01A H 0.641327 0.461881 0.798755 0.034 Uiso 1 1 calc R U . . .
H01B H 0.635403 0.573144 0.780833 0.034 Uiso 1 1 calc R U . . .
C8C C 0.0694(14) 0.3954(6) 0.70691(19) 0.028(2) Uani 1 1 d . . . . .
H01C H 0.165545 0.331998 0.710095 0.033 Uiso 1 1 calc R U . . .
H01D H 0.161412 0.442418 0.691531 0.033 Uiso 1 1 calc R U . . .
C12B C 1.0515(14) 0.2124(6) 0.8095(2) 0.029(2) Uani 1 1 d . . . . .
H8A H 1.140643 0.147619 0.813836 0.035 Uiso 1 1 calc R U . . .
H8B H 1.153173 0.256392 0.794300 0.035 Uiso 1 1 calc R U . . .
C13C C 0.5166(15) 0.5651(6) 0.8259(2) 0.030(2) Uani 1 1 d . . . . .
H01E H 0.426851 0.515444 0.840677 0.036 Uiso 1 1 calc R U . . .
H01F H 0.412081 0.626406 0.822707 0.036 Uiso 1 1 calc R U . . .
C2A C 0.7525(14) 0.1512(6) 0.38187(19) 0.026(2) Uani 1 1 d . . . . .
H01G H 0.799282 0.085181 0.376062 0.032 Uiso 1 1 calc R U . . .
H01H H 0.566927 0.153232 0.383439 0.032 Uiso 1 1 calc R U . . .
C8A C 0.8854(14) 0.2418(6) 0.2718(2) 0.028(2) Uani 1 1 d . . . . .
H01I H 0.806215 0.189003 0.286587 0.034 Uiso 1 1 calc R U . . .
H01J H 0.771774 0.300497 0.269539 0.034 Uiso 1 1 calc R U . . .
C9C C 0.0570(14) 0.4384(6) 0.73695(19) 0.031(2) Uani 1 1 d . . . . .
H01K H -0.036853 0.391354 0.752160 0.037 Uiso 1 1 calc R U . . .
H01L H -0.039620 0.501636 0.733627 0.037 Uiso 1 1 calc R U . . .
C11C C 0.2889(14) 0.5029(6) 0.78114(19) 0.029(2) Uani 1 1 d . . . . .
H01M H 0.193441 0.455538 0.796076 0.035 Uiso 1 1 calc R U . . .
H01N H 0.191126 0.565792 0.777450 0.035 Uiso 1 1 calc R U . . .
C14B C 1.2839(14) 0.2760(6) 0.85374(19) 0.028(2) Uani 1 1 d . . . . .
H10A H 1.371791 0.211019 0.858390 0.034 Uiso 1 1 calc R U . . .
H10B H 1.388402 0.319476 0.838733 0.034 Uiso 1 1 calc R U . . .
C6A C 1.1069(14) 0.3055(6) 0.3169(2) 0.026(2) Uani 1 1 d . . . . .
H01O H 1.267385 0.335954 0.322106 0.031 Uiso 1 1 calc R U . . .
H01P H 0.974307 0.357302 0.316162 0.031 Uiso 1 1 calc R U . . .
C9B C 0.5595(14) 0.1283(6) 0.7516(2) 0.029(2) Uani 1 1 d . . . . .
H5A H 0.459587 0.084522 0.767088 0.035 Uiso 1 1 calc R U . . .
H5B H 0.468935 0.192677 0.747115 0.035 Uiso 1 1 calc R U . . .
C1A C 0.8609(14) 0.1590(5) 0.41350(19) 0.022(2) Uani 1 1 d . . . . .
H01Q H 1.043525 0.172087 0.411327 0.026 Uiso 1 1 calc R U . . .
H01R H 0.839080 0.094106 0.426723 0.026 Uiso 1 1 calc R U . . .
C6C C -0.1856(15) 0.3237(6) 0.66520(19) 0.029(2) Uani 1 1 d . . . . .
H01S H -0.089861 0.260471 0.669594 0.035 Uiso 1 1 calc R U . . .
H01T H -0.360183 0.306602 0.660199 0.035 Uiso 1 1 calc R U . . .
C11A C 0.6809(14) 0.1352(6) 0.1974(2) 0.031(2) Uani 1 1 d . . . . .
H01U H 0.781707 0.072958 0.200785 0.037 Uiso 1 1 calc R U . . .
H01V H 0.773416 0.183496 0.182411 0.037 Uiso 1 1 calc R U . . .
C7C C -0.1891(14) 0.3754(6) 0.69405(19) 0.028(2) Uani 1 1 d . . . . .
H01W H -0.286201 0.333669 0.710282 0.034 Uiso 1 1 calc R U . . .
H01X H -0.278856 0.439927 0.689276 0.034 Uiso 1 1 calc R U . . .
C7A C 1.1311(15) 0.2709(6) 0.2850(2) 0.033(2) Uani 1 1 d . . . . .
H01Y H 1.207351 0.325384 0.270557 0.040 Uiso 1 1 calc R U . . .
H H 1.246857 0.212915 0.286559 0.040 Uiso 1 1 calc R U . . .
C11B C 0.7979(14) 0.1950(6) 0.79522(19) 0.031(2) Uani 1 1 d . . . . .
H7A H 0.709205 0.259834 0.790740 0.038 Uiso 1 1 calc R U . . .
H7B H 0.695688 0.151392 0.810472 0.038 Uiso 1 1 calc R U . . .
C2B C 0.7442(15) 0.1051(6) 0.6113(2) 0.035(2) Uani 1 1 d . . . . .
H16A H 0.929801 0.106475 0.612702 0.042 Uiso 1 1 calc R U . . .
H16B H 0.682331 0.174972 0.608763 0.042 Uiso 1 1 calc R U . . .
C15C C 0.7392(14) 0.6326(7) 0.8704(2) 0.034(2) Uani 1 1 d . . . . .
H01Z H 0.640366 0.695230 0.866757 0.041 Uiso 1 1 calc R U . . .
HA H 0.644254 0.584667 0.885174 0.041 Uiso 1 1 calc R U . . .
C14C C 0.7645(15) 0.5899(7) 0.8401(2) 0.037(3) Uani 1 1 d . . . . .
H01 H 0.855691 0.638678 0.825146 0.044 Uiso 1 1 calc R U . . .
HB H 0.867862 0.528359 0.843614 0.044 Uiso 1 1 calc R U . . .
C17B C 1.4972(15) 0.3854(7) 0.9279(2) 0.037(3) Uani 1 1 d . . . . .
H13A H 1.409941 0.450531 0.923462 0.044 Uiso 1 1 calc R U . . .
H13B H 1.392621 0.341473 0.942775 0.044 Uiso 1 1 calc R U . . .
C13B C 1.0341(14) 0.2590(6) 0.83894(19) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.930187 0.215287 0.853967 0.038 Uiso 1 1 calc R U . . .
H9B H 0.945974 0.323950 0.834475 0.038 Uiso 1 1 calc R U . . .
C15A C 0.2199(16) 0.0022(7) 0.1092(2) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.313798 0.049574 0.094099 0.045 Uiso 1 1 calc R U . . .
HC H 0.318401 -0.060517 0.112791 0.045 Uiso 1 1 calc R U . . .
C13A C 0.4511(14) 0.0680(7) 0.1534(2) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.549169 0.005207 0.157223 0.043 Uiso 1 1 calc R U . . .
HD H 0.545741 0.115005 0.138291 0.043 Uiso 1 1 calc R U . . .
C17A C -0.0154(15) -0.0617(7) 0.0646(2) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.082151 -0.014804 0.049811 0.045 Uiso 1 1 calc R U . . .
HE H 0.077548 -0.125841 0.067882 0.045 Uiso 1 1 calc R U . . .
C14A C 0.2005(14) 0.0461(6) 0.13950(19) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.102022 0.108904 0.135911 0.034 Uiso 1 1 calc R U . . .
HF H 0.106627 -0.001190 0.154603 0.034 Uiso 1 1 calc R U . . .
C16B C 1.5194(14) 0.3390(7) 0.8981(2) 0.034(2) Uani 1 1 d . . . . .
H7 H 1.606119 0.273691 0.902583 0.041 Uiso 1 1 calc R U . . .
HG H 1.624542 0.382738 0.883283 0.041 Uiso 1 1 calc R U . . .
C12A C 0.4298(14) 0.1121(6) 0.18319(19) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.335832 0.064923 0.198326 0.036 Uiso 1 1 calc R U . . .
HH H 0.330459 0.174644 0.179389 0.036 Uiso 1 1 calc R U . . .
C16C C 0.9880(16) 0.6542(7) 0.8847(2) 0.038(3) Uani 1 1 d . . . . .
H9 H 1.084198 0.701181 0.869704 0.045 Uiso 1 1 calc R U . . .
HI H 1.085752 0.591257 0.888572 0.045 Uiso 1 1 calc R U . . .
C18A C -0.2694(15) -0.0791(7) 0.0506(2) 0.044(3) Uani 1 1 d . . . . .
H10 H -0.361683 -0.014802 0.046975 0.053 Uiso 1 1 calc R U . . .
HJ H -0.368292 -0.125329 0.065476 0.053 Uiso 1 1 calc R U . . .
C9A C 0.9100(14) 0.2046(6) 0.2411(2) 0.030(2) Uani 1 1 d . . . . .
H11 H 1.020340 0.144899 0.243452 0.036 Uiso 1 1 calc R U . . .
HK H 0.992685 0.256755 0.226423 0.036 Uiso 1 1 calc R U . . .
C16A C -0.0319(15) -0.0198(7) 0.0952(2) 0.039(3) Uani 1 1 d . . . . .
H12 H -0.124144 -0.068087 0.110169 0.047 Uiso 1 1 calc R U . . .
HL H -0.131587 0.042729 0.092052 0.047 Uiso 1 1 calc R U . . .
C17C C 0.9624(16) 0.6986(7) 0.9148(2) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.867512 0.762110 0.910717 0.047 Uiso 1 1 calc R U . . .
HM H 0.862361 0.652192 0.929509 0.047 Uiso 1 1 calc R U . . .
C18B C 1.7476(16) 0.4012(7) 0.9426(2) 0.048(3) Uani 1 1 d . . . . .
H14A H 1.853334 0.444033 0.927537 0.058 Uiso 1 1 calc R U . . .
H14B H 1.833424 0.335856 0.947351 0.058 Uiso 1 1 calc R U . . .
C18C C 1.2102(17) 0.7187(7) 0.9299(2) 0.048(3) Uani 1 1 d . . . . .
H14 H 1.310939 0.765023 0.915287 0.057 Uiso 1 1 calc R U . . .
HN H 1.304967 0.655226 0.934246 0.057 Uiso 1 1 calc R U . . .
C19B C 1.7265(18) 0.4494(8) 0.9721(2) 0.059(3) Uani 1 1 d . . . . .
H15A H 1.641862 0.514257 0.967563 0.088 Uiso 1 1 calc R U . . .
H15B H 1.895059 0.459085 0.980110 0.088 Uiso 1 1 calc R U . . .
H15C H 1.629139 0.405920 0.987473 0.088 Uiso 1 1 calc R U . . .
C19A C -0.2481(18) -0.1225(8) 0.0202(2) 0.061(3) Uani 1 1 d . . . . .
H02A H -0.155941 -0.075903 0.005112 0.091 Uiso 1 1 calc R U . . .
H02B H -0.416757 -0.133189 0.012337 0.091 Uiso 1 1 calc R U . . .
H02C H -0.158029 -0.186444 0.023656 0.091 Uiso 1 1 calc R U . . .
C19C C 1.178(2) 0.7640(8) 0.9602(2) 0.065(3) Uani 1 1 d . . . . .
H02D H 1.086371 0.827353 0.956078 0.098 Uiso 1 1 calc R U . . .
H02E H 1.344124 0.775968 0.968620 0.098 Uiso 1 1 calc R U . . .
H02F H 1.084074 0.717507 0.975098 0.098 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
S1A O4A 1.477(5) . ?
S1A O2A 1.455(6) . ?
S1A O3A 1.470(5) . ?
S1A C1A 1.750(7) . ?
S1C Na1 3.164(3) . ?
S1C Na1 3.243(4) 1_455 ?
S1C O2C 1.457(5) . ?
S1C O3C 1.464(5) . ?
S1C O4C 1.472(5) . ?
S1C C1C 1.755(7) . ?
S1B O3B 1.461(5) . ?
S1B O4B 1.462(6) . ?
S1B O2B 1.458(5) . ?
S1B C1B 1.758(8) . ?
Na1 O2C 2.337(6) 2_666 ?
Na1 O2A 2.328(6) . ?
Na1 O3C 2.334(6) . ?
Na1 O4C 2.966(6) . ?
Na1 O4C 2.402(6) 1_655 ?
Na1 O3B 2.326(6) . ?
O5C C4C 1.247(9) . ?
O5B C4B 1.242(9) . ?
O5A C4A 1.243(8) . ?
O1AA H1AC 0.8501 . ?
O1AA H1AD 0.8498 . ?
O20A H20A 0.8500 . ?
O20A H20B 0.8501 . ?
N3C H3C 0.8800 . ?
N3C C2C 1.435(9) . ?
N3C C4C 1.344(9) . ?
N3A H3A 0.8800 . ?
N3A C4A 1.343(9) . ?
N3A C2A 1.435(9) . ?
O1C H1CC 0.8497 . ?
O1C H1CD 0.8505 . ?
N3B H3B 0.8800 . ?
N3B C4B 1.343(9) . ?
N3B C2B 1.438(9) . ?
C2C H00A 0.9900 . ?
C2C H00B 0.9900 . ?
C2C C1C 1.498(10) . ?
C1C H00C 0.9900 . ?
C1C H00D 0.9900 . ?
C10C H00E 0.9900 . ?
C10C H00F 0.9900 . ?
C10C C9C 1.530(10) . ?
C10C C11C 1.530(10) . ?
C4B C6B 1.481(10) . ?
C8B H4A 0.9900 . ?
C8B H4B 0.9900 . ?
C8B C7B 1.522(10) . ?
C8B C9B 1.510(10) . ?
C7B H2 0.9900 . ?
C7B H1 0.9900 . ?
C7B C6B 1.523(10) . ?
C10B H6A 0.9900 . ?
C10B H6B 0.9900 . ?
C10B C9B 1.529(10) . ?
C10B C11B 1.528(10) . ?
C15B H11A 0.9900 . ?
C15B H11B 0.9900 . ?
C15B C14B 1.508(10) . ?
C15B C16B 1.544(10) . ?
C4A C6A 1.486(11) . ?
C10A H00G 0.9900 . ?
C10A H00H 0.9900 . ?
C10A C11A 1.505(10) . ?
C10A C9A 1.535(10) . ?
C1B H17A 0.9900 . ?
C1B H17B 0.9900 . ?
C1B C2B 1.532(11) . ?
C4C C6C 1.504(11) . ?
C6B H2A 0.9900 . ?
C6B H2B 0.9900 . ?
C12C H01A 0.9900 . ?
C12C H01B 0.9900 . ?
C12C C13C 1.509(10) . ?
C12C C11C 1.532(10) . ?
C8C H01C 0.9900 . ?
C8C H01D 0.9900 . ?
C8C C9C 1.506(10) . ?
C8C C7C 1.526(10) . ?
C12B H8A 0.9900 . ?
C12B H8B 0.9900 . ?
C12B C11B 1.521(10) . ?
C12B C13B 1.509(10) . ?
C13C H01E 0.9900 . ?
C13C H01F 0.9900 . ?
C13C C14C 1.517(10) . ?
C2A H01G 0.9900 . ?
C2A H01H 0.9900 . ?
C2A C1A 1.517(10) . ?
C8A H01I 0.9900 . ?
C8A H01J 0.9900 . ?
C8A C7A 1.506(10) . ?
C8A C9A 1.499(10) . ?
C9C H01K 0.9900 . ?
C9C H01L 0.9900 . ?
C11C H01M 0.9900 . ?
C11C H01N 0.9900 . ?
C14B H10A 0.9900 . ?
C14B H10B 0.9900 . ?
C14B C13B 1.512(10) . ?
C6A H01O 0.9900 . ?
C6A H01P 0.9900 . ?
C6A C7A 1.532(10) . ?
C9B H5A 0.9900 . ?
C9B H5B 0.9900 . ?
C1A H01Q 0.9900 . ?
C1A H01R 0.9900 . ?
C6C H01S 0.9900 . ?
C6C H01T 0.9900 . ?
C6C C7C 1.521(10) . ?
C11A H01U 0.9900 . ?
C11A H01V 0.9900 . ?
C11A C12A 1.525(10) . ?
C7C H01W 0.9900 . ?
C7C H01X 0.9900 . ?
C7A H01Y 0.9900 . ?
C7A H 0.9900 . ?
C11B H7A 0.9900 . ?
C11B H7B 0.9900 . ?
C2B H16A 0.9900 . ?
C2B H16B 0.9900 . ?
C15C H01Z 0.9900 . ?
C15C HA 0.9900 . ?
C15C C14C 1.518(10) . ?
C15C C16C 1.512(10) . ?
C14C H01 0.9900 . ?
C14C HB 0.9900 . ?
C17B H13A 0.9900 . ?
C17B H13B 0.9900 . ?
C17B C16B 1.522(11) . ?
C17B C18B 1.509(11) . ?
C13B H9A 0.9900 . ?
C13B H9B 0.9900 . ?
C15A H3 0.9900 . ?
C15A HC 0.9900 . ?
C15A C14A 1.525(10) . ?
C15A C16A 1.522(11) . ?
C13A H4 0.9900 . ?
C13A HD 0.9900 . ?
C13A C14A 1.514(10) . ?
C13A C12A 1.505(10) . ?
C17A H5 0.9900 . ?
C17A HE 0.9900 . ?
C17A C18A 1.518(11) . ?
C17A C16A 1.521(11) . ?
C14A H6 0.9900 . ?
C14A HF 0.9900 . ?
C16B H7 0.9900 . ?
C16B HG 0.9900 . ?
C12A H8 0.9900 . ?
C12A HH 0.9900 . ?
C16C H9 0.9900 . ?
C16C HI 0.9900 . ?
C16C C17C 1.525(10) . ?
C18A H10 0.9900 . ?
C18A HJ 0.9900 . ?
C18A C19A 1.527(11) . ?
C9A H11 0.9900 . ?
C9A HK 0.9900 . ?
C16A H12 0.9900 . ?
C16A HL 0.9900 . ?
C17C H13 0.9900 . ?
C17C HM 0.9900 . ?
C17C C18C 1.519(11) . ?
C18B H14A 0.9900 . ?
C18B H14B 0.9900 . ?
C18B C19B 1.524(12) . ?
C18C H14 0.9900 . ?
C18C HN 0.9900 . ?
C18C C19C 1.538(12) . ?
C19B H15A 0.9800 . ?
C19B H15B 0.9800 . ?
C19B H15C 0.9800 . ?
C19A H02A 0.9800 . ?
C19A H02B 0.9800 . ?
C19A H02C 0.9800 . ?
C19C H02D 0.9800 . ?
C19C H02E 0.9800 . ?
C19C H02F 0.9800 . ?

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
O4A S1A C1A 105.9(3) . . ?
H1 C7B H2 107.6 . . ?
O2A S1A O4A 111.3(3) . . ?
O2A S1A O3A 112.9(3) . . ?
O2A S1A C1A 106.9(4) . . ?
O3A S1A O4A 111.8(3) . . ?
O3A S1A C1A 107.7(4) . . ?
Na1 S1C Na1 112.26(11) . 1_455 ?
O2C S1C Na1 84.4(2) . 1_455 ?
O2C S1C Na1 128.9(2) . . ?
O2C S1C O3C 110.9(3) . . ?
O2C S1C O4C 113.1(3) . . ?
O2C S1C C1C 106.2(3) . . ?
O3C S1C Na1 43.6(2) . . ?
O3C S1C Na1 155.9(2) . 1_455 ?
O3C S1C O4C 112.3(3) . . ?
O3C S1C C1C 105.8(4) . . ?
O4C S1C Na1 68.7(2) . . ?
O4C S1C Na1 43.6(2) . 1_455 ?
O4C S1C C1C 108.1(3) . . ?
C1C S1C Na1 86.5(3) . 1_455 ?
C1C S1C Na1 122.1(2) . . ?
O3B S1B O4B 111.3(3) . . ?
O3B S1B C1B 107.4(3) . . ?
O4B S1B C1B 106.8(4) . . ?
O2B S1B O3B 112.9(3) . . ?
O2B S1B O4B 111.8(3) . . ?
O2B S1B C1B 106.1(4) . . ?
S1C Na1 S1C 112.26(11) . 1_655 ?
O2C Na1 S1C 92.59(15) 2_666 . ?
O2C Na1 S1C 88.06(16) 2_666 1_655 ?
O2C Na1 O4C 93.59(18) 2_666 . ?
O2C Na1 O4C 88.4(2) 2_666 1_655 ?
O2A Na1 S1C 129.70(18) . . ?
O2A Na1 S1C 117.99(17) . 1_655 ?
O2A Na1 O2C 91.2(2) . 2_666 ?
O2A Na1 O3C 155.3(2) . . ?
O2A Na1 O4C 93.0(2) . 1_655 ?
O2A Na1 O4C 102.17(19) . . ?
O3C Na1 S1C 86.62(16) . 1_655 ?
O3C Na1 S1C 25.65(13) . . ?
O3C Na1 O2C 92.2(2) . 2_666 ?
O3C Na1 O4C 111.6(2) . 1_655 ?
O3C Na1 O4C 53.17(17) . . ?
O4C Na1 S1C 139.78(15) . 1_655 ?
O4C Na1 S1C 27.54(10) . . ?
O4C Na1 S1C 137.22(17) 1_655 . ?
O4C Na1 S1C 24.98(12) 1_655 1_655 ?
O4C Na1 O4C 164.6(2) 1_655 . ?
O3B Na1 S1C 79.34(15) . . ?
O3B Na1 S1C 92.45(17) . 1_655 ?
O3B Na1 O2C 171.5(2) . 2_666 ?
O3B Na1 O2A 96.1(2) . . ?
O3B Na1 O3C 79.3(2) . . ?
O3B Na1 O4C 80.54(17) . . ?
O3B Na1 O4C 95.7(2) . 1_655 ?
S1C O2C Na1 137.5(3) . 2_666 ?
S1A O2A Na1 133.5(3) . . ?
S1C O3C Na1 110.7(3) . . ?
S1C O4C Na1 83.8(2) . . ?
S1C O4C Na1 111.4(3) . 1_455 ?
Na1 O4C Na1 164.6(2) 1_455 . ?
S1B O3B Na1 139.4(3) . . ?
H1AC O1AA H1AD 104.5 . . ?
H20A O20A H20B 109.5 . . ?
C2C N3C H3C 118.5 . . ?
C4C N3C H3C 118.5 . . ?
C4C N3C C2C 122.9(7) . . ?
C4A N3A H3A 118.2 . . ?
C4A N3A C2A 123.5(7) . . ?
C2A N3A H3A 118.2 . . ?
H1CC O1C H1CD 109.4 . . ?
C4B N3B H3B 118.1 . . ?
C4B N3B C2B 123.9(7) . . ?
C2B N3B H3B 118.1 . . ?
N3C C2C H00A 109.1 . . ?
N3C C2C H00B 109.1 . . ?
N3C C2C C1C 112.5(6) . . ?
H00A C2C H00B 107.8 . . ?
C1C C2C H00A 109.1 . . ?
C1C C2C H00B 109.1 . . ?
S1C C1C H00C 108.7 . . ?
S1C C1C H00D 108.7 . . ?
C2C C1C S1C 114.3(6) . . ?
C2C C1C H00C 108.7 . . ?
C2C C1C H00D 108.7 . . ?
H00C C1C H00D 107.6 . . ?
H00E C10C H00F 107.8 . . ?
C9C C10C H00E 109.0 . . ?
C9C C10C H00F 109.0 . . ?
C9C C10C C11C 112.7(6) . . ?
C11C C10C H00E 109.0 . . ?
C11C C10C H00F 109.0 . . ?
O5B C4B N3B 121.3(8) . . ?
O5B C4B C6B 121.3(8) . . ?
N3B C4B C6B 117.4(8) . . ?
H4A C8B H4B 107.7 . . ?
C7B C8B H4A 108.8 . . ?
C7B C8B H4B 108.8 . . ?
C9B C8B H4A 108.8 . . ?
C9B C8B H4B 108.8 . . ?
C9B C8B C7B 113.8(6) . . ?
C8B C7B C6B 114.6(6) . . ?
H6A C10B H6B 107.7 . . ?
C9B C10B H6A 108.9 . . ?
C9B C10B H6B 108.9 . . ?
C11B C10B H6A 108.9 . . ?
C11B C10B H6B 108.9 . . ?
C11B C10B C9B 113.5(6) . . ?
H11A C15B H11B 107.7 . . ?
C14B C15B H11A 108.8 . . ?
C14B C15B H11B 108.8 . . ?
C14B C15B C16B 113.6(7) . . ?
C16B C15B H11A 108.8 . . ?
C16B C15B H11B 108.8 . . ?
O5A C4A N3A 120.1(8) . . ?
O5A C4A C6A 121.1(7) . . ?
N3A C4A C6A 118.7(7) . . ?
H00G C10A H00H 107.6 . . ?
C11A C10A H00G 108.7 . . ?
C11A C10A H00H 108.7 . . ?
C11A C10A C9A 114.4(6) . . ?
C9A C10A H00G 108.7 . . ?
C9A C10A H00H 108.7 . . ?
S1B C1B H17A 108.8 . . ?
S1B C1B H17B 108.8 . . ?
H17A C1B H17B 107.7 . . ?
C2B C1B S1B 113.7(6) . . ?
C2B C1B H17A 108.8 . . ?
C2B C1B H17B 108.8 . . ?
O5C C4C N3C 124.5(8) . . ?
O5C C4C C6C 120.2(7) . . ?
N3C C4C C6C 115.4(7) . . ?
C4B C6B C7B 112.2(7) . . ?
C4B C6B H2A 109.2 . . ?
C4B C6B H2B 109.2 . . ?
C7B C6B H2A 109.2 . . ?
C7B C6B H2B 109.2 . . ?
H2A C6B H2B 107.9 . . ?
H01A C12C H01B 107.7 . . ?
C13C C12C H01A 108.9 . . ?
C13C C12C H01B 108.9 . . ?
C13C C12C C11C 113.5(6) . . ?
C11C C12C H01A 108.9 . . ?
C11C C12C H01B 108.9 . . ?
H01C C8C H01D 107.8 . . ?
C9C C8C H01C 108.9 . . ?
C9C C8C H01D 108.9 . . ?
C9C C8C C7C 113.2(6) . . ?
C7C C8C H01C 108.9 . . ?
C7C C8C H01D 108.9 . . ?
H8A C12B H8B 107.7 . . ?
C11B C12B H8A 108.8 . . ?
C11B C12B H8B 108.8 . . ?
C13B C12B H8A 108.8 . . ?
C13B C12B H8B 108.8 . . ?
C13B C12B C11B 113.9(6) . . ?
C12C C13C H01E 108.6 . . ?
C12C C13C H01F 108.6 . . ?
C12C C13C C14C 114.4(7) . . ?
H01E C13C H01F 107.6 . . ?
C14C C13C H01E 108.6 . . ?
C14C C13C H01F 108.6 . . ?
N3A C2A H01G 108.3 . . ?
N3A C2A H01H 108.3 . . ?
N3A C2A C1A 116.0(7) . . ?
H01G C2A H01H 107.4 . . ?
C1A C2A H01G 108.3 . . ?
C1A C2A H01H 108.3 . . ?
H01I C8A H01J 107.6 . . ?
C7A C8A H01I 108.7 . . ?
C7A C8A H01J 108.7 . . ?
C9A C8A H01I 108.7 . . ?
C9A C8A H01J 108.7 . . ?
C9A C8A C7A 114.0(6) . . ?
C10C C9C H01K 108.5 . . ?
C10C C9C H01L 108.5 . . ?
C8C C9C C10C 114.9(6) . . ?
C8C C9C H01K 108.5 . . ?
C8C C9C H01L 108.5 . . ?
H01K C9C H01L 107.5 . . ?
C10C C11C C12C 114.0(6) . . ?
C8B C7B H2 108.6 . . ?
C8B C7B H1 108.6 . . ?
C10C C11C H01M 108.8 . . ?
C10C C11C H01N 108.8 . . ?
C12C C11C H01M 108.8 . . ?
C12C C11C H01N 108.8 . . ?
H01M C11C H01N 107.7 . . ?
C15B C14B H10A 108.7 . . ?
C15B C14B H10B 108.7 . . ?
C15B C14B C13B 114.1(6) . . ?
H10A C14B H10B 107.6 . . ?
C13B C14B H10A 108.7 . . ?
C13B C14B H10B 108.7 . . ?
C4A C6A H01O 109.2 . . ?
C4A C6A H01P 109.2 . . ?
C4A C6A C7A 112.1(7) . . ?
H01O C6A H01P 107.9 . . ?
C7A C6A H01O 109.2 . . ?
C7A C6A H01P 109.2 . . ?
C8B C9B C10B 113.6(6) . . ?
C8B C9B H5A 108.8 . . ?
C8B C9B H5B 108.8 . . ?
C10B C9B H5A 108.8 . . ?
C10B C9B H5B 108.8 . . ?
H5A C9B H5B 107.7 . . ?
S1A C1A H01Q 108.8 . . ?
S1A C1A H01R 108.8 . . ?
C2A C1A S1A 113.7(5) . . ?
C2A C1A H01Q 108.8 . . ?
C2A C1A H01R 108.8 . . ?
H01Q C1A H01R 107.7 . . ?
C4C C6C H01S 108.8 . . ?
C4C C6C H01T 108.8 . . ?
C4C C6C C7C 113.6(7) . . ?
H01S C6C H01T 107.7 . . ?
C7C C6C H01S 108.8 . . ?
C7C C6C H01T 108.8 . . ?
C10A C11A H01U 108.7 . . ?
C10A C11A H01V 108.7 . . ?
C10A C11A C12A 114.2(6) . . ?
C6B C7B H1 108.6 . . ?
C6B C7B H2 108.6 . . ?
H01U C11A H01V 107.6 . . ?
C12A C11A H01U 108.7 . . ?
C12A C11A H01V 108.7 . . ?
C8C C7C H01W 108.5 . . ?
C8C C7C H01X 108.5 . . ?
C6C C7C C8C 115.0(6) . . ?
C6C C7C H01W 108.5 . . ?
C6C C7C H01X 108.5 . . ?
H01W C7C H01X 107.5 . . ?
C8A C7A C6A 114.0(7) . . ?
C8A C7A H01Y 108.8 . . ?
C8A C7A H 108.8 . . ?
C6A C7A H01Y 108.8 . . ?
C6A C7A H 108.8 . . ?
H01Y C7A H 107.6 . . ?
C10B C11B H7A 108.8 . . ?
C10B C11B H7B 108.8 . . ?
C12B C11B C10B 113.9(6) . . ?
C12B C11B H7A 108.8 . . ?
C12B C11B H7B 108.8 . . ?
H7A C11B H7B 107.7 . . ?
N3B C2B C1B 110.2(7) . . ?
N3B C2B H16A 109.6 . . ?
N3B C2B H16B 109.6 . . ?
C1B C2B H16A 109.6 . . ?
C1B C2B H16B 109.6 . . ?
H16A C2B H16B 108.1 . . ?
H01Z C15C HA 107.7 . . ?
C14C C15C H01Z 108.8 . . ?
C14C C15C HA 108.8 . . ?
C16C C15C H01Z 108.8 . . ?
C16C C15C HA 108.8 . . ?
C16C C15C C14C 113.8(7) . . ?
C13C C14C C15C 114.5(7) . . ?
C13C C14C H01 108.6 . . ?
C13C C14C HB 108.6 . . ?
C15C C14C H01 108.6 . . ?
C15C C14C HB 108.6 . . ?
H01 C14C HB 107.6 . . ?
H13A C17B H13B 107.7 . . ?
C16B C17B H13A 108.9 . . ?
C16B C17B H13B 108.9 . . ?
C18B C17B H13A 108.9 . . ?
C18B C17B H13B 108.9 . . ?
C18B C17B C16B 113.4(7) . . ?
C12B C13B C14B 114.8(6) . . ?
C12B C13B H9A 108.6 . . ?
C12B C13B H9B 108.6 . . ?
C14B C13B H9A 108.6 . . ?
C14B C13B H9B 108.6 . . ?
H9A C13B H9B 107.5 . . ?
H3 C15A HC 107.6 . . ?
C14A C15A H3 108.6 . . ?
C14A C15A HC 108.6 . . ?
C16A C15A H3 108.6 . . ?
C16A C15A HC 108.6 . . ?
C16A C15A C14A 114.5(7) . . ?
H4 C13A HD 107.7 . . ?
C14A C13A H4 108.8 . . ?
C14A C13A HD 108.8 . . ?
C12A C13A H4 108.8 . . ?
C12A C13A HD 108.8 . . ?
C12A C13A C14A 114.0(6) . . ?
H5 C17A HE 107.7 . . ?
C18A C17A H5 108.8 . . ?
C18A C17A HE 108.8 . . ?
C18A C17A C16A 113.8(7) . . ?
C16A C17A H5 108.8 . . ?
C16A C17A HE 108.8 . . ?
C15A C14A H6 108.7 . . ?
C15A C14A HF 108.7 . . ?
C13A C14A C15A 114.4(7) . . ?
C13A C14A H6 108.7 . . ?
C13A C14A HF 108.7 . . ?
H6 C14A HF 107.6 . . ?
C15B C16B H7 108.9 . . ?
C15B C16B HG 108.9 . . ?
C17B C16B C15B 113.4(6) . . ?
C17B C16B H7 108.9 . . ?
C17B C16B HG 108.9 . . ?
H7 C16B HG 107.7 . . ?
C11A C12A H8 108.6 . . ?
C11A C12A HH 108.6 . . ?
C13A C12A C11A 114.5(6) . . ?
C13A C12A H8 108.6 . . ?
C13A C12A HH 108.6 . . ?
H8 C12A HH 107.6 . . ?
C15C C16C H9 108.8 . . ?
C15C C16C HI 108.8 . . ?
C15C C16C C17C 113.8(7) . . ?
H9 C16C HI 107.7 . . ?
C17C C16C H9 108.8 . . ?
C17C C16C HI 108.8 . . ?
C17A C18A H10 109.0 . . ?
C17A C18A HJ 109.0 . . ?
C17A C18A C19A 112.8(7) . . ?
H10 C18A HJ 107.8 . . ?
C19A C18A H10 109.0 . . ?
C19A C18A HJ 109.0 . . ?
C10A C9A H11 108.8 . . ?
C10A C9A HK 108.8 . . ?
C8A C9A C10A 113.8(6) . . ?
C8A C9A H11 108.8 . . ?
C8A C9A HK 108.8 . . ?
H11 C9A HK 107.7 . . ?
C15A C16A H12 108.5 . . ?
C15A C16A HL 108.5 . . ?
C17A C16A C15A 115.0(7) . . ?
C17A C16A H12 108.5 . . ?
C17A C16A HL 108.5 . . ?
H12 C16A HL 107.5 . . ?
C16C C17C H13 108.6 . . ?
C16C C17C HM 108.6 . . ?
H13 C17C HM 107.6 . . ?
C18C C17C C16C 114.6(7) . . ?
C18C C17C H13 108.6 . . ?
C18C C17C HM 108.6 . . ?
C17B C18B H14A 108.9 . . ?
C17B C18B H14B 108.9 . . ?
C17B C18B C19B 113.6(7) . . ?
H14A C18B H14B 107.7 . . ?
C19B C18B H14A 108.9 . . ?
C19B C18B H14B 108.9 . . ?
C17C C18C H14 108.9 . . ?
C17C C18C HN 108.9 . . ?
C17C C18C C19C 113.4(8) . . ?
H14 C18C HN 107.7 . . ?
C19C C18C H14 108.9 . . ?
C19C C18C HN 108.9 . . ?
C18B C19B H15A 109.5 . . ?
C18B C19B H15B 109.5 . . ?
C18B C19B H15C 109.5 . . ?
H15A C19B H15B 109.5 . . ?
H15A C19B H15C 109.5 . . ?
H15B C19B H15C 109.5 . . ?
C18A C19A H02A 109.5 . . ?
C18A C19A H02B 109.5 . . ?
C18A C19A H02C 109.5 . . ?
H02A C19A H02B 109.5 . . ?
H02A C19A H02C 109.5 . . ?
H02B C19A H02C 109.5 . . ?
C18C C19C H02D 109.5 . . ?
C18C C19C H02E 109.5 . . ?
C18C C19C H02F 109.5 . . ?
H02D C19C H02E 109.5 . . ?
H02D C19C H02F 109.5 . . ?
H02E C19C H02F 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
S1B C1B C2B N3B -171.2(5) . . . . ?
Na1 S1C O2C Na1 15.2(7) . . . 2_666 ?
Na1 S1C O2C Na1 -99.0(5) 1_455 . . 2_666 ?
Na1 S1C O3C Na1 1.9(7) 1_455 . . . ?
Na1 S1C O4C Na1 -177.6(3) . . . 1_455 ?
Na1 S1C O4C Na1 177.6(3) 1_455 . . . ?
Na1 S1C C1C C2C 99.2(5) . . . . ?
Na1 S1C C1C C2C -146.6(5) 1_455 . . . ?
O2C S1C O3C Na1 -125.0(3) . . . . ?
O2C S1C O4C Na1 124.5(3) . . . . ?
O2C S1C O4C Na1 -53.1(4) . . . 1_455 ?
O2C S1C C1C C2C -63.4(6) . . . . ?
O4A S1A O2A Na1 -67.2(5) . . . . ?
O4A S1A C1A C2A 59.0(7) . . . . ?
O2A S1A C1A C2A 177.7(6) . . . . ?
O3C S1C O2C Na1 61.8(6) . . . 2_666 ?
O3C S1C O4C Na1 -1.9(3) . . . . ?
O3C S1C O4C Na1 -179.6(3) . . . 1_455 ?
O3C S1C C1C C2C 54.5(6) . . . . ?
O4C S1C O2C Na1 -65.3(6) . . . 2_666 ?
O4C S1C O3C Na1 2.6(4) . . . . ?
O4C S1C C1C C2C 175.0(5) . . . . ?
O3B S1B C1B C2B -65.9(6) . . . . ?
O4B S1B O3B Na1 -62.4(6) . . . . ?
O4B S1B C1B C2B 174.6(5) . . . . ?
O3A S1A O2A Na1 59.5(5) . . . . ?
O3A S1A C1A C2A -60.8(7) . . . . ?
O5C C4C C6C C7C -59.4(10) . . . . ?
O5B C4B C6B C7B -57.9(11) . . . . ?
O2B S1B O3B Na1 64.3(6) . . . . ?
O2B S1B C1B C2B 55.1(6) . . . . ?
O5A C4A C6A C7A 57.0(10) . . . . ?
N3C C2C C1C S1C 172.1(5) . . . . ?
N3C C4C C6C C7C 122.2(8) . . . . ?
N3A C4A C6A C7A -120.2(8) . . . . ?
N3A C2A C1A S1A 75.8(8) . . . . ?
N3B C4B C6B C7B 121.1(8) . . . . ?
C2C N3C C4C O5C -0.7(12) . . . . ?
C2C N3C C4C C6C 177.7(7) . . . . ?
C1C S1C O2C Na1 176.3(5) . . . 2_666 ?
C1C S1C O3C Na1 120.3(3) . . . . ?
C1C S1C O4C Na1 -118.2(3) . . . . ?
C1C S1C O4C Na1 64.1(4) . . . 1_455 ?
C4B N3B C2B C1B -99.5(9) . . . . ?
C8B C7B C6B C4B -68.4(9) . . . . ?
C7B C8B C9B C10B 177.9(7) . . . . ?
C15B C14B C13B C12B 179.7(7) . . . . ?
C4A N3A C2A C1A 84.5(9) . . . . ?
C4A C6A C7A C8A 70.2(9) . . . . ?
C10A C11A C12A C13A -178.8(7) . . . . ?
C1B S1B O3B Na1 -179.0(5) . . . . ?
C4C N3C C2C C1C -103.6(8) . . . . ?
C4C C6C C7C C8C -65.5(9) . . . . ?
C12C C13C C14C C15C 179.0(7) . . . . ?
C13C C12C C11C C10C -178.6(7) . . . . ?
C2A N3A C4A O5A 3.9(12) . . . . ?
C2A N3A C4A C6A -178.9(7) . . . . ?
C9C C10C C11C C12C 180.0(7) . . . . ?
C9C C8C C7C C6C -175.0(7) . . . . ?
C11C C10C C9C C8C 179.8(7) . . . . ?
C11C C12C C13C C14C -178.3(7) . . . . ?
C14B C15B C16B C17B -179.3(7) . . . . ?
C9B C8B C7B C6B 179.9(7) . . . . ?
C9B C10B C11B C12B 179.0(7) . . . . ?
C1A S1A O2A Na1 177.6(4) . . . . ?
C11A C10A C9A C8A -177.2(7) . . . . ?
C7C C8C C9C C10C 179.7(7) . . . . ?
C7A C8A C9A C10A -178.7(7) . . . . ?
C11B C10B C9B C8B -179.6(7) . . . . ?
C11B C12B C13B C14B 179.4(7) . . . . ?
C2B N3B C4B O5B -7.8(13) . . . . ?
C2B N3B C4B C6B 173.2(7) . . . . ?
C15C C16C C17C C18C 178.7(8) . . . . ?
C14C C15C C16C C17C 179.1(8) . . . . ?
C13B C12B C11B C10B -179.6(7) . . . . ?
C14A C15A C16A C17A 178.9(8) . . . . ?
C14A C13A C12A C11A -179.6(7) . . . . ?
C16B C15B C14B C13B 179.3(7) . . . . ?
C16B C17B C18B C19B 178.9(8) . . . . ?
C12A C13A C14A C15A 179.5(7) . . . . ?
C16C C15C C14C C13C 178.4(7) . . . . ?
C16C C17C C18C C19C 179.7(8) . . . . ?
C18A C17A C16A C15A -177.7(8) . . . . ?
C9A C10A C11A C12A -177.6(7) . . . . ?
C9A C8A C7A C6A -178.0(7) . . . . ?
C16A C15A C14A C13A 180.0(7) . . . . ?
C16A C17A C18A C19A -179.2(8) . . . . ?
C18B C17B C16B C15B -179.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

# start Validation Reply Form
_vrf_RINTA01_mjs20_d             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystals of this compound have poor
diffraction quality.
;
_vrf_PLAT020_mjs20_d             
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.209 Report
RESPONSE: see response to _vrf_RINTA01_mjs20_d
;
_vrf_PLAT026_mjs20_d             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 34% Check
RESPONSE: see response to _vrf_RINTA01_mjs20_d
;
_vrf_PLAT340_mjs20_d             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0118 Ang.
RESPONSE: The number of observed reflections is low that introduces
large errors in the the fractional co-ordinates
;
_vrf_PLAT420_mjs20_d             
;
PROBLEM: D-H Bond Without Acceptor O20A --H20A . Please Check
RESPONSE: The water molecule is between a donor and an acceptor
amide groups and there are no additional acceptor atom in its neighbour.
;
# end Validation Reply Form
