# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_26a
_database_code_depnum_ccdc_archive 'CCDC 1860493'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Brzezinski'
;University of Bialystok
Poland
;
_audit_update_record             
;
2018-08-06 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6

#===================================================================
# CHEMICAL DATA

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H54 N2 O7'
_chemical_formula_sum            'C43 H54 N2 O7'
_chemical_formula_weight         710.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#====================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.28330(3)
_cell_length_b                   33.99155(12)
_cell_length_c                   8.90762(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.1135(5)
_cell_angle_gamma                90
_cell_volume                     1818.246(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    91552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4760
_cell_measurement_theta_min      3.8850
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04

#========================================================================
# EXPERIMENTAL DATA

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4052
_diffrn_reflns_number            152149
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.554
_diffrn_reflns_theta_min         2.600
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1495647000
_diffrn_orient_matrix_UB_12      -0.0320930000
_diffrn_orient_matrix_UB_13      -0.0999564000
_diffrn_orient_matrix_UB_21      -0.1944349000
_diffrn_orient_matrix_UB_22      0.0294867000
_diffrn_orient_matrix_UB_23      -0.0485582000
_diffrn_orient_matrix_UB_31      0.0750766000
_diffrn_orient_matrix_UB_32      0.0124336000
_diffrn_orient_matrix_UB_33      -0.1428380000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  17.00   1.00    1.00    --  -41.32 103.00   8.00  102
  2  ω      5.00  85.00   1.00    1.00    --   41.32-103.00 -93.00   80
  3  ω    101.00 178.00   1.00    1.63    --  113.00 103.00   8.00   77
  4  ω     32.00 112.00   1.00    1.63    --  113.00-103.00 -93.00   80
  5  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00  90.00  103
  6  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00  30.00   45
  7  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00-180.00  102
  8  ω      1.00  83.00   1.00    1.00    --   41.32 -99.00 150.00   82
  9  ω     85.00 178.00   1.00    1.63    --  113.00  45.00  60.00   93
 10  ω     29.00 109.00   1.00    1.63    --  113.00 -95.00 150.00   80
 11  ω     29.00 109.00   1.00    1.63    --  113.00 -95.00  30.00   80
 12  ω     35.00 116.00   1.00    1.63    --  113.00-111.00-120.00   81
 13  ω     82.00 178.00   1.00    1.63    --  113.00  30.00 150.00   96
 14  ω     36.00 118.00   1.00    1.63    --  113.00-116.00 127.83   82
 15  ω     82.00 178.00   1.00    1.63    --  113.00  30.00 -90.00   96
 16  ω     57.00 150.00   1.00    1.63    --  113.00 178.00 150.00   93
 17  ω     35.00 116.00   1.00    1.63    --  113.00-111.00 -30.00   81
 18  ω     35.00 116.00   1.00    1.63    --  113.00-111.00   0.00   81
 19  ω     83.00 178.00   1.00    1.63    --  113.00  61.00  90.00   95
 20  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00 -60.00  112
 21  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00-150.00  112
 22  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00 -60.00  103
 23  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00-180.00   45
 24  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00  60.00  112
 25  ω     83.00 178.00   1.00    1.63    --  113.00  61.00-180.00   95
 26  ω     85.00 178.00   1.00    1.63    --  113.00  45.00  42.64   93
 27  ω     85.00 178.00   1.00    1.63    --  113.00  45.00 -30.00   93
 28  ω     83.00 178.00   1.00    1.63    --  113.00  61.00 150.00   95
 29  ω     83.00 178.00   1.00    1.63    --  113.00  58.00-149.51   95
 30  ω     79.00 178.00   1.00    1.63    --  113.00  77.00 -90.00   99
 31  ω    100.00 178.00   1.00    1.63    --  113.00 111.00 -60.00   78
 32  ω     79.00 178.00   1.00    1.63    --  113.00  77.00-120.00   99
 33  ω     85.00 178.00   1.00    1.63    --  113.00  45.00   0.00   93
 34  ω     83.00 178.00   1.00    1.63    --  113.00  61.00   0.00   95
 35  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00 150.00  103
 36  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00 150.00   45
 37  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00 120.00  112
 38  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00  30.00  102
 39  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00 -60.00  102
 40  ω     79.00 178.00   1.00    1.63    --  113.00  77.00 120.00   99
 41  ω     79.00 178.00   1.00    1.63    --  113.00  77.00  30.00   99
 42  ω     83.00 178.00   1.00    1.63    --  113.00  61.00  60.00   95
 43  ω     84.00 178.00   1.00    1.63    --  113.00  56.00  83.33   94
 44  ω     83.00 178.00   1.00    1.63    --  113.00  61.00 -60.00   95
 45  ω     79.00 178.00   1.00    1.63    --  113.00  77.00-150.00   99
 46  ω     79.00 178.00   1.00    1.63    --  113.00  77.00  90.00   99
 47  ω     83.00 178.00   1.00    1.63    --  113.00  61.00 -30.00   95
 48  ω     83.00 178.00   1.00    1.63    --  113.00  61.00 -90.00   95
 49  ω     83.00 178.00   1.00    1.63    --  113.00  60.00 164.61   95
 50  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00-120.00  102
 51  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00 -90.00  112
 52  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00  60.00  103
 53  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00  30.00  112
 54  ω     23.00  99.00   1.00    1.00    --   41.32-125.00 -30.00   76
 55  ω     83.00 178.00   1.00    1.63    --  113.00  61.00 120.00   95
 56  ω     79.00 178.00   1.00    1.63    --  113.00  77.00-180.00   99
 57  ω     83.00 178.00   1.00    1.63    --  113.00  61.00-120.00   95
 58  ω     80.00 178.00   1.00    1.63    --  113.00  75.00  -9.98   98
 59  ω     35.00 116.00   1.00    1.63    --  113.00-111.00 -60.00   81
 60  ω     79.00 178.00   1.00    1.63    --  113.00  77.00   0.00   99
 61  ω     79.00 178.00   1.00    1.63    --  113.00  77.00 -60.00   99
 62  ω     83.00 178.00   1.00    1.63    --  113.00  60.00  69.85   95
 63  ω     82.00 178.00   1.00    1.63    --  113.00  63.00  30.43   96
 64  ω     79.00 178.00   1.00    1.63    --  113.00  77.00 -30.00   99
 65  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00 -60.00  179
 66  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00 -90.00  179
 67  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00-180.00  179
 68  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00-120.00  179
 69  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00-150.00  179
 70  ω     84.00 178.00   1.00    1.63    --  113.00  51.00 144.05   94
 71  ω     85.00 178.00   1.00    1.63    --  113.00  45.00 -60.00   93
 72  ω     39.00 143.00   1.00    1.63    --  113.00 -61.00  30.00  104
 73  ω     79.00 178.00   1.00    1.63    --  113.00  77.00 150.00   99
 74  ω     82.00 178.00   1.00    1.63    --  113.00  62.00  39.33   96
 75  ω     85.00 178.00   1.00    1.63    --  113.00  45.00 120.00   93
 76  ω     83.00 178.00   1.00    1.63    --  113.00  61.00-150.00   95
 77  ω     83.00 178.00   1.00    1.63    --  113.00  59.00 -95.23   95
 78  ω     79.00 178.00   1.00    1.63    --  113.00  77.00  60.00   99
 79  ω     85.00 178.00   1.00    1.63    --  113.00  45.00 -90.00   93
 80  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00  90.00  179
 81  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00  60.00  179
 82  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00 -30.00  179
 83  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00  30.00  179
 84  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00   0.00  179
 85  ω     52.00 178.00   1.00    1.63    --  113.00  15.00 -90.00  126
 86  ω     81.00 178.00   1.00    1.63    --  113.00  70.00-111.83   97
 87  ω     39.00 143.00   1.00    1.63    --  113.00 -61.00-120.00  104
 88  ω     82.00 178.00   1.00    1.63    --  113.00  30.00 -30.00   96
 89  ω     83.00 178.00   1.00    1.63    --  113.00  57.00  35.08   95
 90  ω     85.00 178.00   1.00    1.63    --  113.00  45.00  90.00   93
 91  ω     38.00 141.00   1.00    1.63    --  113.00 -45.00 120.00  103
 92  ω     35.00 116.00   1.00    1.63    --  113.00-111.00 -90.00   81
 93  ω     86.00 178.00   1.00    1.63    --  113.00  41.00  27.75   92
 94  ω     85.00 178.00   1.00    1.63    --  113.00  45.00-120.00   93
 95  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00-180.00  179
 96  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00-150.00  179
 97  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00-120.00  179
 98  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00 150.00  179
 99  ω    -48.00 131.00   1.00    1.00    --   41.32   0.00 120.00  179
100  ω     85.00 178.00   1.00    1.63    --  113.00  45.00  30.00   93
101  ω     24.00 178.00   1.00    1.63    --  113.00   0.00-120.00  154
102  ω     86.00 178.00   1.00    1.63    --  113.00  42.00 -60.48   92
103  ω     24.00 178.00   1.00    1.63    --  113.00   0.00-150.00  154
104  ω     24.00 178.00   1.00    1.63    --  113.00   0.00-180.00  154
105  ω     83.00 178.00   1.00    1.63    --  113.00  57.00 141.99   95
106  ω     24.00 178.00   1.00    1.63    --  113.00   0.00 -90.00  154
107  ω     24.00 178.00   1.00    1.63    --  113.00   0.00 -60.00  154
108  ω     24.00 178.00   1.00    1.63    --  113.00   0.00 -30.00  154
109  ω     85.00 178.00   1.00    1.63    --  113.00  45.00 150.00   93
110  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00  30.00  179
111  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00   0.00  179
112  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00 -90.00  179
113  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00 -30.00  179
114  ω   -131.00  48.00   1.00    1.00    --  -41.32   0.00 -60.00  179
115  ω     24.00 178.00   1.00    1.63    --  113.00   0.00  30.00  154
116  ω     24.00 178.00   1.00    1.63    --  113.00   0.00-180.00  154
117  ω     24.00 178.00   1.00    1.63    --  113.00   0.00   0.00  154
118  ω     24.00 178.00   1.00    1.63    --  113.00   0.00 150.00  154
119  ω     24.00 178.00   1.00    1.63    --  113.00   0.00 120.00  154
120  ω     24.00 178.00   1.00    1.63    --  113.00   0.00  90.00  154
121  ω     24.00 178.00   1.00    1.63    --  113.00   0.00-150.00  154
122  ω     24.00 178.00   1.00    1.63    --  113.00   0.00-120.00  154
123  ω     24.00 140.00   1.00    1.63    --  113.00   0.00 -90.00  116
124  ω     24.00 178.00   1.00    1.63    --  113.00   0.00  60.00  154
;
_diffrn_measurement_method       'ω scans'

_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7530
_reflns_number_total             7605
_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_data_collection       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXD-2016(Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

#========================================================================= 
# REFINEMENT

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 3642 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ad
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+0.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          ?

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

#=========================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 -0.45198(19) -0.45127(3) 0.25441(14) 0.0157(2) Uani 1 1 d . . . . .
O2 O -0.9339(2) -0.65224(4) -0.82854(14) 0.0179(2) Uani 1 1 d . . . . .
O3 O -0.6571(2) -0.68934(4) -0.86646(15) 0.0220(3) Uani 1 1 d . . . . .
O4 O -0.3646(2) -0.34863(3) 0.09355(15) 0.0206(3) Uani 1 1 d . . . . .
O5 O -0.4964(2) -0.32476(3) 0.28512(14) 0.0186(3) Uani 1 1 d . . . . .
O6 O -1.4447(2) -0.27599(4) -0.32720(16) 0.0266(3) Uani 1 1 d . . . . .
O7 O -1.2410(2) -0.23980(4) -0.42965(16) 0.0288(3) Uani 1 1 d . . . . .
N1 N -0.3587(2) -0.38583(4) 0.31276(16) 0.0142(3) Uani 1 1 d . . . . .
N2 N -1.2668(2) -0.26084(4) -0.32382(17) 0.0197(3) Uani 1 1 d . . . . .
C1 C -0.4954(3) -0.58655(5) -0.5641(2) 0.0171(3) Uani 1 1 d . . . . .
H1A H -0.399798 -0.566310 -0.591467 0.021 Uiso 1 1 calc R . . . .
H1B H -0.396596 -0.606027 -0.494706 0.021 Uiso 1 1 calc R . . . .
C1B C -0.8437(3) -0.67603(5) -0.9136(2) 0.0171(3) Uani 1 1 d . . . . .
C1C C -0.4026(3) -0.35351(5) 0.2175(2) 0.0153(3) Uani 1 1 d . . . . .
C2 C -0.6298(3) -0.60724(5) -0.7145(2) 0.0179(3) Uani 1 1 d . . . . .
H2A H -0.718039 -0.587537 -0.788997 0.022 Uiso 1 1 calc R . . . .
H2B H -0.526699 -0.620138 -0.764475 0.022 Uiso 1 1 calc R . . . .
C2B C -0.9982(3) -0.68366(5) -1.0731(2) 0.0162(3) Uani 1 1 d . . . . .
C2C C -0.5087(3) -0.28655(5) 0.2125(2) 0.0194(3) Uani 1 1 d . . . . .
H2CA H -0.371906 -0.282293 0.180970 0.023 Uiso 1 1 calc R . . . .
H2CB H -0.512819 -0.266171 0.290973 0.023 Uiso 1 1 calc R . . . .
C3 C -0.7850(3) -0.63781(5) -0.68004(19) 0.0165(3) Uani 1 1 d . . . . .
H3 H -0.697134 -0.660075 -0.618536 0.020 Uiso 1 1 calc R . . . .
C3B C -0.9161(3) -0.70408(5) -1.1794(2) 0.0189(3) Uani 1 1 d . . . . .
H3B H -0.766306 -0.713071 -1.148358 0.023 Uiso 1 1 calc R . . . .
C3C C -0.7083(3) -0.28129(5) 0.0704(2) 0.0170(3) Uani 1 1 d . . . . .
C4 C -0.9361(3) -0.62013(5) -0.5922(2) 0.0177(3) Uani 1 1 d . . . . .
H4A H -1.045029 -0.602391 -0.663598 0.021 Uiso 1 1 calc R . . . .
H4B H -1.020213 -0.641490 -0.559717 0.021 Uiso 1 1 calc R . . . .
C4B C -1.0512(3) -0.71140(5) -1.3305(2) 0.0227(4) Uani 1 1 d . . . . .
H4BA H -0.994217 -0.725368 -1.402651 0.027 Uiso 1 1 calc R . . . .
C4C C -0.6867(3) -0.25904(5) -0.0558(2) 0.0186(3) Uani 1 1 d . . . . .
H4C H -0.545552 -0.248494 -0.052940 0.022 Uiso 1 1 calc R . . . .
C5 C -0.8067(3) -0.59721(5) -0.4480(2) 0.0156(3) Uani 1 1 d . . . . .
C5B C -1.2705(3) -0.69824(5) -1.3760(2) 0.0229(4) Uani 1 1 d . . . . .
H5B H -1.363296 -0.703183 -1.479567 0.028 Uiso 1 1 calc R . . . .
C5C C -0.8696(3) -0.25211(5) -0.1858(2) 0.0182(3) Uani 1 1 d . . . . .
H5C H -0.855508 -0.236871 -0.271801 0.022 Uiso 1 1 calc R . . . .
C6 C -0.8431(3) -0.60321(5) -0.3099(2) 0.0166(3) Uani 1 1 d . . . . .
H6 H -0.945198 -0.623318 -0.303584 0.020 Uiso 1 1 calc R . . . .
C6B C -1.3541(3) -0.67788(6) -1.2705(2) 0.0228(4) Uani 1 1 d . . . . .
H6B H -1.504010 -0.668976 -1.301809 0.027 Uiso 1 1 calc R . . . .
C6C C -1.0725(3) -0.26802(5) -0.1865(2) 0.0167(3) Uani 1 1 d . . . . .
C7 C -0.7329(3) -0.58016(5) -0.1628(2) 0.0170(3) Uani 1 1 d . . . . .
H7A H -0.617469 -0.596717 -0.090804 0.020 Uiso 1 1 calc R . . . .
H7B H -0.845391 -0.573523 -0.108887 0.020 Uiso 1 1 calc R . . . .
C7B C -1.2185(3) -0.67054(5) -1.1190(2) 0.0204(4) Uani 1 1 d . . . . .
H7BA H -1.275597 -0.656606 -1.046782 0.024 Uiso 1 1 calc R . . . .
C7C C -1.1004(3) -0.29058(5) -0.0640(2) 0.0178(3) Uani 1 1 d . . . . .
H7C H -1.241190 -0.301559 -0.068587 0.021 Uiso 1 1 calc R . . . .
C8 C -0.6254(3) -0.54217(5) -0.19831(19) 0.0143(3) Uani 1 1 d . . . . .
H8 H -0.746007 -0.523410 -0.252760 0.017 Uiso 1 1 calc R . . . .
C8C C -0.9158(3) -0.29665(5) 0.0658(2) 0.0176(3) Uani 1 1 d . . . . .
H8C H -0.931322 -0.311442 0.152475 0.021 Uiso 1 1 calc R . . . .
C9 C -0.4874(3) -0.55258(5) -0.3111(2) 0.0155(3) Uani 1 1 d . . . . .
H9 H -0.394201 -0.575809 -0.263464 0.019 Uiso 1 1 calc R . . . .
C10 C -0.6411(3) -0.56671(5) -0.47270(19) 0.0143(3) Uani 1 1 d . . . . .
C11 C -0.3221(3) -0.52030(5) -0.3284(2) 0.0208(4) Uani 1 1 d . . . . .
H11A H -0.213583 -0.532183 -0.376165 0.025 Uiso 1 1 calc R . . . .
H11B H -0.405724 -0.499883 -0.401504 0.025 Uiso 1 1 calc R . . . .
C12 C -0.1937(3) -0.50044(5) -0.1729(2) 0.0191(3) Uani 1 1 d . . . . .
H12A H -0.086919 -0.519415 -0.106841 0.023 Uiso 1 1 calc R . . . .
H12B H -0.107935 -0.477861 -0.194957 0.023 Uiso 1 1 calc R . . . .
C13 C -0.3533(3) -0.48605(5) -0.0839(2) 0.0142(3) Uani 1 1 d . . . . .
C14 C -0.4786(3) -0.52255(5) -0.05002(19) 0.0148(3) Uani 1 1 d . . . . .
H14 H -0.362483 -0.542246 0.002834 0.018 Uiso 1 1 calc R . . . .
C15 C -0.5828(3) -0.50773(5) 0.0749(2) 0.0167(3) Uani 1 1 d . . . . .
H15A H -0.632990 -0.529801 0.128579 0.020 Uiso 1 1 calc R . . . .
H15B H -0.709800 -0.489878 0.029015 0.020 Uiso 1 1 calc R . . . .
C16 C -0.3861(3) -0.48573(5) 0.1865(2) 0.0155(3) Uani 1 1 d . . . . .
H16 H -0.299788 -0.503815 0.271199 0.019 Uiso 1 1 calc R . . . .
C17 C -0.2367(3) -0.47118(5) 0.08625(19) 0.0145(3) Uani 1 1 d . . . . .
H17 H -0.086467 -0.483682 0.125804 0.017 Uiso 1 1 calc R . . . .
C18 C -0.5127(3) -0.45530(5) -0.1822(2) 0.0183(3) Uani 1 1 d . . . . .
H18A H -0.600857 -0.467214 -0.281128 0.027 Uiso 1 1 calc GR . . . .
H18B H -0.426821 -0.433172 -0.204555 0.027 Uiso 1 1 calc GR . . . .
H18C H -0.612549 -0.445838 -0.123676 0.027 Uiso 1 1 calc GR . . . .
C19 C -0.7743(3) -0.53231(5) -0.5689(2) 0.0190(3) Uani 1 1 d . . . . .
H19A H -0.852994 -0.518200 -0.505307 0.028 Uiso 1 1 calc GR . . . .
H19B H -0.882527 -0.542621 -0.663741 0.028 Uiso 1 1 calc GR . . . .
H19C H -0.672104 -0.514271 -0.598837 0.028 Uiso 1 1 calc GR . . . .
C20 C -0.2148(3) -0.42653(5) 0.1180(2) 0.0153(3) Uani 1 1 d . . . . .
C21 C 0.0083(3) -0.41000(5) 0.1124(2) 0.0205(3) Uani 1 1 d . . . . .
H21A H 0.015200 -0.381842 0.137016 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.023743 -0.413822 0.007064 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.129365 -0.423706 0.189563 0.031 Uiso 1 1 calc GR . . . .
H20 H -0.335(4) -0.4133(7) 0.037(3) 0.025 Uiso 1 1 d R . . . .
C22 C -0.2707(3) -0.42319(5) 0.2755(2) 0.0145(3) Uani 1 1 d . . . . .
C23 C -0.0745(3) -0.43641(5) 0.4165(2) 0.0159(3) Uani 1 1 d . . . . .
H23A H -0.135703 -0.449927 0.493145 0.019 Uiso 1 1 calc R . . . .
H23B H 0.015455 -0.455845 0.378794 0.019 Uiso 1 1 calc R . . . .
C24 C 0.0799(3) -0.40330(5) 0.5017(2) 0.0170(3) Uani 1 1 d . . . . .
H24A H 0.233363 -0.413778 0.540508 0.020 Uiso 1 1 calc R . . . .
H24B H 0.080209 -0.382253 0.424961 0.020 Uiso 1 1 calc R . . . .
C25 C 0.0175(3) -0.38513(5) 0.6402(2) 0.0189(3) Uani 1 1 d . . . . .
H25 H 0.000213 -0.407069 0.710471 0.023 Uiso 1 1 calc R . . . .
C26 C -0.2019(3) -0.36252(5) 0.5897(2) 0.0190(3) Uani 1 1 d . . . . .
H26A H -0.248891 -0.356875 0.684338 0.023 Uiso 1 1 calc R . . . .
H26B H -0.175615 -0.336972 0.544882 0.023 Uiso 1 1 calc R . . . .
C26A C -0.3923(3) -0.38344(5) 0.4700(2) 0.0164(3) Uani 1 1 d . . . . .
H26C H -0.407176 -0.410382 0.507934 0.020 Uiso 1 1 calc R . . . .
H26D H -0.533043 -0.369245 0.461387 0.020 Uiso 1 1 calc R . . . .
C27 C 0.2046(3) -0.35834(6) 0.7353(2) 0.0256(4) Uani 1 1 d . . . . .
H27A H 0.343533 -0.373370 0.770457 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.166052 -0.348151 0.826892 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.223988 -0.336330 0.669457 0.038 Uiso 1 1 calc GR . . . .


#=========================================================================
# MOLECULAR GEOMETRY

_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 C16 1.4341(19) . ?
O1 C22 1.4555(19) . ?
O2 C1B 1.343(2) . ?
O2 C3 1.4620(19) . ?
O3 C1B 1.211(2) . ?
O4 C1C 1.208(2) . ?
O5 C1C 1.369(2) . ?
O5 C2C 1.443(2) . ?
O6 N2 1.223(2) . ?
O7 N2 1.231(2) . ?
N1 C1C 1.366(2) . ?
N1 C22 1.462(2) . ?
N1 C26A 1.479(2) . ?
N2 C6C 1.472(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(2) . ?
C1 C10 1.547(2) . ?
C1B C2B 1.489(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(2) . ?
C2B C3B 1.390(2) . ?
C2B C7B 1.396(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.507(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.521(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.386(3) . ?
C3C C4C 1.394(2) . ?
C3C C8C 1.394(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(2) . ?
C4B H4BA 0.9500 . ?
C4B C5B 1.391(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.390(2) . ?
C5 C6 1.331(2) . ?
C5 C10 1.530(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.383(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.509(2) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.390(3) . ?
C6C C7C 1.386(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.533(2) . ?
C7B H7BA 0.9500 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.392(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.548(2) . ?
C8 C14 1.524(2) . ?
C8C H8C 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.555(2) . ?
C9 C11 1.549(2) . ?
C10 C19 1.543(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(2) . ?
C13 C14 1.546(2) . ?
C13 C17 1.561(2) . ?
C13 C18 1.532(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.533(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.555(2) . ?
C17 H17 1.0000 . ?
C17 C20 1.543(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.524(2) . ?
C20 H20 0.99(2) . ?
C20 C22 1.547(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.545(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.533(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.526(2) . ?
C25 C27 1.531(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C26A 1.524(2) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C16 O1 C22 106.13(12) . . ?
C1B O2 C3 116.64(13) . . ?
C1C O5 C2C 114.74(13) . . ?
C1C N1 C22 125.32(14) . . ?
C1C N1 C26A 119.03(14) . . ?
C22 N1 C26A 115.59(13) . . ?
O6 N2 O7 123.43(15) . . ?
O6 N2 C6C 118.63(15) . . ?
O7 N2 C6C 117.94(15) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 C10 113.71(14) . . ?
C10 C1 H1A 108.8 . . ?
C10 C1 H1B 108.8 . . ?
O2 C1B C2B 112.22(14) . . ?
O3 C1B O2 123.80(16) . . ?
O3 C1B C2B 123.97(16) . . ?
O4 C1C O5 122.06(15) . . ?
O4 C1C N1 128.34(15) . . ?
N1 C1C O5 109.58(14) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.11(14) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C3B C2B C1B 117.94(15) . . ?
C3B C2B C7B 119.67(16) . . ?
C7B C2B C1B 122.38(16) . . ?
O5 C2C H2CA 108.8 . . ?
O5 C2C H2CB 108.8 . . ?
O5 C2C C3C 113.88(14) . . ?
H2CA C2C H2CB 107.7 . . ?
C3C C2C H2CA 108.8 . . ?
C3C C2C H2CB 108.8 . . ?
O2 C3 C2 108.98(13) . . ?
O2 C3 H3 110.2 . . ?
O2 C3 C4 105.54(13) . . ?
C2 C3 H3 110.2 . . ?
C2 C3 C4 111.67(14) . . ?
C4 C3 H3 110.2 . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B C2B 120.46(16) . . ?
C4B C3B H3B 119.8 . . ?
C4C C3C C2C 119.14(15) . . ?
C8C C3C C2C 121.33(16) . . ?
C8C C3C C4C 119.46(15) . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.22(14) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3B C4B H4BA 120.1 . . ?
C3B C4B C5B 119.79(17) . . ?
C5B C4B H4BA 120.1 . . ?
C3C C4C H4C 119.6 . . ?
C5C C4C C3C 120.72(16) . . ?
C5C C4C H4C 119.6 . . ?
C4 C5 C10 116.33(14) . . ?
C6 C5 C4 120.54(15) . . ?
C6 C5 C10 123.10(15) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B C4B 120.15(17) . . ?
C6B C5B H5B 119.9 . . ?
C4C C5C H5C 120.9 . . ?
C6C C5C C4C 118.16(16) . . ?
C6C C5C H5C 120.9 . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.26(15) . . ?
C7 C6 H6 117.9 . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.05(17) . . ?
C7B C6B H6B 120.0 . . ?
C5C C6C N2 118.47(15) . . ?
C5C C6C C7C 122.87(16) . . ?
C7C C6C N2 118.65(15) . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C6 C7 C8 112.06(14) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C2B C7B H7BA 120.1 . . ?
C6B C7B C2B 119.89(17) . . ?
C6B C7B H7BA 120.1 . . ?
C6C C7C H7C 121.0 . . ?
C6C C7C C8C 117.94(16) . . ?
C8C C7C H7C 121.0 . . ?
C7 C8 H8 108.7 . . ?
C7 C8 C9 107.84(13) . . ?
C9 C8 H8 108.7 . . ?
C14 C8 C7 112.38(13) . . ?
C14 C8 H8 108.7 . . ?
C14 C8 C9 110.51(13) . . ?
C3C C8C H8C 119.6 . . ?
C7C C8C C3C 120.83(16) . . ?
C7C C8C H8C 119.6 . . ?
C8 C9 H9 106.0 . . ?
C8 C9 C10 110.95(13) . . ?
C8 C9 C11 114.99(13) . . ?
C10 C9 H9 106.0 . . ?
C11 C9 H9 106.0 . . ?
C11 C9 C10 112.21(14) . . ?
C1 C10 C9 108.64(13) . . ?
C5 C10 C1 108.24(13) . . ?
C5 C10 C9 109.82(13) . . ?
C5 C10 C19 108.22(13) . . ?
C19 C10 C1 110.26(14) . . ?
C19 C10 C9 111.59(13) . . ?
C9 C11 H11A 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C9 114.22(14) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.88(14) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 C14 107.08(13) . . ?
C12 C13 C17 114.49(14) . . ?
C12 C13 C18 109.89(14) . . ?
C14 C13 C17 101.00(13) . . ?
C18 C13 C14 111.99(13) . . ?
C18 C13 C17 112.03(13) . . ?
C8 C14 C13 113.27(13) . . ?
C8 C14 H14 106.7 . . ?
C8 C14 C15 119.60(14) . . ?
C13 C14 H14 106.7 . . ?
C15 C14 C13 103.22(12) . . ?
C15 C14 H14 106.7 . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
C14 C15 C16 101.31(13) . . ?
H15A C15 H15B 109.3 . . ?
C16 C15 H15A 111.5 . . ?
C16 C15 H15B 111.5 . . ?
O1 C16 C15 113.21(13) . . ?
O1 C16 H16 110.1 . . ?
O1 C16 C17 106.29(12) . . ?
C15 C16 H16 110.1 . . ?
C15 C16 C17 106.86(13) . . ?
C17 C16 H16 110.1 . . ?
C13 C17 H17 109.2 . . ?
C16 C17 C13 105.35(12) . . ?
C16 C17 H17 109.2 . . ?
C20 C17 C13 119.18(14) . . ?
C20 C17 C16 104.13(13) . . ?
C20 C17 H17 109.2 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20 107.8(14) . . ?
C17 C20 C22 101.92(13) . . ?
C21 C20 C17 112.96(14) . . ?
C21 C20 H20 108.9(14) . . ?
C21 C20 C22 117.29(14) . . ?
C22 C20 H20 107.4(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 N1 105.34(12) . . ?
O1 C22 C20 102.29(12) . . ?
O1 C22 C23 108.72(13) . . ?
N1 C22 C20 118.16(14) . . ?
N1 C22 C23 109.43(13) . . ?
C23 C22 C20 112.09(13) . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.22(13) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 114.89(14) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25 107.7 . . ?
C24 C25 C27 110.45(15) . . ?
C26 C25 C24 112.92(14) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.09(14) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26A C26 C25 115.23(14) . . ?
C26A C26 H26A 108.5 . . ?
C26A C26 H26B 108.5 . . ?
N1 C26A C26 112.76(14) . . ?
N1 C26A H26C 109.0 . . ?
N1 C26A H26D 109.0 . . ?
C26 C26A H26C 109.0 . . ?
C26 C26A H26D 109.0 . . ?
H26C C26A H26D 107.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

#=========================================================================
# Final .res file from SHELXL

####################################################################### 
# 
# 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_uk
_database_code_depnum_ccdc_archive 'CCDC 1901930'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Brzezinski'
;University of Bialystok
Poland
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;
_audit_creation_date             2019-03-07
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6

#===================================================================
# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H49 N O6 S'
_chemical_formula_sum            'C36 H49 N O6 S'
_chemical_formula_weight         623.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#====================================================================
# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   6.41147(5)
_cell_length_b                   9.65864(5)
_cell_length_c                   26.39665(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.6151(6)
_cell_angle_gamma                90
_cell_volume                     1633.992(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41677
_cell_measurement_theta_min      3.3020
_cell_measurement_theta_max      76.5210
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_min  0.70353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#========================================================================
# EXPERIMENTAL DATA

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4052
_diffrn_reflns_number            66747
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.350
_diffrn_reflns_theta_max         76.721
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0217679000
_diffrn_orient_matrix_UB_12      -0.0114433000
_diffrn_orient_matrix_UB_13      -0.0581157000
_diffrn_orient_matrix_UB_21      -0.0899186000
_diffrn_orient_matrix_UB_22      0.1478295000
_diffrn_orient_matrix_UB_23      -0.0025379000
_diffrn_orient_matrix_UB_31      0.2218806000
_diffrn_orient_matrix_UB_32      0.0587878000
_diffrn_orient_matrix_UB_33      -0.0049431000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  26.00   1.00    1.00    --  -41.32  94.00 -30.00  107
  2  ω     -4.00  81.00   1.00    1.00    --   41.32 -94.00-140.00   85
  3  ω     29.00 109.00   1.00    1.00    --  113.00 -94.00-140.00   80
  4  ω    101.00 178.00   1.00    1.00    --  113.00  94.00 -30.00   77
  5  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00   0.00   45
  6  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00  30.00  102
  7  ω     23.00  99.00   1.00    1.00    --   41.32-125.00 120.00   76
  8  ω    100.00 178.00   1.00    1.00    --  113.00 111.00  60.00   78
  9  ω     35.00 116.00   1.00    1.00    --  113.00-111.00-180.00   81
 10  ω     79.00 178.00   1.00    1.00    --  113.00  77.00 -60.00   99
 11  ω     38.00 141.00   1.00    1.00    --  113.00 -45.00-180.00  103
 12  ω     82.00 178.00   1.00    1.00    --  113.00  30.00 120.00   96
 13  ω     83.00 178.00   1.00    1.00    --  113.00  61.00-120.00   95
 14  ω    100.00 178.00   1.00    1.00    --  113.00 111.00 120.00   78
 15  ω     83.00 178.00   1.00    1.00    --  113.00  61.00  30.00   95
 16  ω     35.00 116.00   1.00    1.00    --  113.00-111.00   0.00   81
 17  ω     79.00 178.00   1.00    1.00    --  113.00  77.00 -90.00   99
 18  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00  60.00  112
 19  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00 -60.00   45
 20  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00-120.00  112
 21  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00 120.00  103
 22  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00 -30.00  103
 23  ω     29.00 109.00   1.00    1.00    --  113.00 -95.00  90.00   80
 24  ω     83.00 178.00   1.00    1.00    --  113.00  61.00 120.00   95
 25  ω     79.00 178.00   1.00    1.00    --  113.00  77.00-180.00   99
 26  ω     83.00 178.00   1.00    1.00    --  113.00  61.00-150.00   95
 27  ω     83.00 178.00   1.00    1.00    --  113.00  61.00  60.00   95
 28  ω     85.00 178.00   1.00    1.00    --  113.00  45.00   0.00   93
 29  ω     35.00 116.00   1.00    1.00    --  113.00-111.00  60.00   81
 30  ω     79.00 178.00   1.00    1.00    --  113.00  77.00-120.00   99
 31  ω     79.00 178.00   1.00    1.00    --  113.00  77.00   0.00   99
 32  ω     83.00 178.00   1.00    1.00    --  113.00  61.00 150.00   95
 33  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00-120.00  103
 34  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00 120.00   45
 35  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00-180.00  112
 36  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00 120.00  112
 37  ω      1.00  83.00   1.00    1.00    --   41.32 -99.00-180.00   82
 38  ω     79.00 178.00   1.00    1.00    --  113.00  77.00  90.00   99
 39  ω     83.00 178.00   1.00    1.00    --  113.00  61.00   0.00   95
 40  ω     79.00 178.00   1.00    1.00    --  113.00  77.00 150.00   99
 41  ω     83.00 178.00   1.00    1.00    --  113.00  61.00-180.00   95
 42  ω     79.00 178.00   1.00    1.00    --  113.00  77.00 120.00   99
 43  ω     85.00 178.00   1.00    1.00    --  113.00  45.00  60.00   93
 44  ω     79.00 178.00   1.00    1.00    --  113.00  77.00-150.00   99
 45  ω     83.00 178.00   1.00    1.00    --  113.00  61.00 -60.00   95
 46  ω    100.00 178.00   1.00    1.00    --  113.00 111.00-120.00   78
 47  ω     83.00 178.00   1.00    1.00    --  113.00  61.00 -30.00   95
 48  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00-180.00  102
 49  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00  30.00   45
 50  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00 -30.00  112
 51  ω   -124.00 -79.00   1.00    1.00    --  -41.32 -99.00-120.00   45
 52  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00 120.00  102
 53  ω     83.00 178.00   1.00    1.00    --  113.00  61.00 -90.00   95
 54  ω     85.00 178.00   1.00    1.00    --  113.00  45.00-120.00   93
 55  ω     83.00 178.00   1.00    1.00    --  113.00  61.00  90.00   95
 56  ω     35.00 116.00   1.00    1.00    --  113.00-111.00-150.00   81
 57  ω     79.00 178.00   1.00    1.00    --  113.00  77.00  30.00   99
 58  ω     79.00 178.00   1.00    1.00    --  113.00  77.00 -30.00   99
 59  ω     85.00 178.00   1.00    1.00    --  113.00  45.00 -30.00   93
 60  ω     29.00 109.00   1.00    1.00    --  113.00 -95.00  60.00   80
 61  ω     85.00 178.00   1.00    1.00    --  113.00  45.00-180.00   93
 62  ω     79.00 178.00   1.00    1.00    --  113.00  77.00  60.00   99
 63  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00-150.00  102
 64  ω   -115.00 -12.00   1.00    1.00    --  -41.32 -57.00 150.00  103
 65  ω   -120.00  -8.00   1.00    1.00    --  -41.32 -77.00 -60.00  112
 66  ω   -117.00 -15.00   1.00    1.00    --  -41.32 -38.00 -60.00  102
 67  ω     23.00  99.00   1.00    1.00    --   41.32-125.00 -60.00   76
 68  ω     85.00 178.00   1.00    1.00    --  113.00  45.00  90.00   93
 69  ω     82.00 178.00   1.00    1.00    --  113.00  30.00-180.00   96
 70  ω     85.00 178.00   1.00    1.00    --  113.00  45.00 -90.00   93
 71  ω     85.00 178.00   1.00    1.00    --  113.00  45.00 150.00   93
 72  ω     85.00 178.00   1.00    1.00    --  113.00  45.00 120.00   93
 73  ω     85.00 178.00   1.00    1.00    --  113.00  45.00 -60.00   93
 74  ω     82.00 178.00   1.00    1.00    --  113.00  30.00-150.00   96
 75  ω     85.00 178.00   1.00    1.00    --  113.00  45.00-150.00   93
;
_diffrn_measurement_method       'ω scans'

_reflns_number_total             6829
_reflns_number_gt                6751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXD-2016(Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

#========================================================================= 
# REFINEMENT

_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)+(0.0620P)²+0.3797P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3115 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6829
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.042

#=========================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
S30 S 0.36963(8) 0.56566(5) 1.10674(2) 0.02037(13) Uani 1 1 d . . . . .
O2 O 0.8262(2) 0.44729(16) 0.41610(5) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.5604(2) 0.59736(14) 0.83891(5) 0.0168(3) Uani 1 1 d . . . . .
O3 O 0.5228(2) 0.47183(18) 0.37182(5) 0.0225(3) Uani 1 1 d . . . . .
O5 O 0.4676(3) 0.59462(19) 1.05408(6) 0.0277(4) Uani 1 1 d . . . . .
O5A O 0.5167(3) 0.6005(2) 1.14616(6) 0.0328(4) Uani 1 1 d . . . . .
O5B O 0.1738(3) 0.6349(2) 1.10427(7) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.1336(3) 0.7213(2) 0.89449(7) 0.0287(4) Uani 1 1 d . . . . .
C7B C 1.0519(3) 0.5019(2) 0.33135(8) 0.0179(4) Uani 1 1 d . . . . .
H7B H 1.120699 0.504880 0.363688 0.022 Uiso 1 1 calc R U . . .
C2B C 0.8401(3) 0.4709(2) 0.32726(7) 0.0174(4) Uani 1 1 d . . . . .
C1B C 0.7098(3) 0.4619(2) 0.37293(7) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.6401(3) 0.4063(2) 0.57250(7) 0.0144(4) Uani 1 1 d . . . . .
C19 C 0.7675(3) 0.2758(2) 0.58665(8) 0.0190(4) Uani 1 1 d . . . . .
H19A H 0.867789 0.256914 0.560188 0.028 Uiso 1 1 calc R U . . .
H19B H 0.673027 0.196669 0.589735 0.028 Uiso 1 1 calc R U . . .
H19C H 0.842552 0.290936 0.619033 0.028 Uiso 1 1 calc R U . . .
C22A C 0.2455(3) 0.6363(2) 0.88171(7) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.4155(3) 0.4474(2) 0.72795(7) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.5905(3) 0.3408(2) 0.47773(7) 0.0184(4) Uani 1 1 d . . . . .
H2A H 0.683157 0.259299 0.481652 0.022 Uiso 1 1 calc R U . . .
H2B H 0.483455 0.320173 0.451021 0.022 Uiso 1 1 calc R U . . .
C6B C 1.1622(4) 0.5286(2) 0.28781(8) 0.0225(4) Uani 1 1 d . . . . .
H6B H 1.306304 0.551335 0.290439 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2903(3) 0.4354(2) 0.82345(7) 0.0176(4) Uani 1 1 d . . . . .
H20 H 0.375726 0.349152 0.820814 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6584(3) 0.5297(2) 0.65831(7) 0.0148(4) Uani 1 1 d . . . . .
H8 H 0.768226 0.461807 0.669389 0.018 Uiso 1 1 calc R U . . .
C23 C 0.4900(3) 0.4503(2) 0.90975(7) 0.0181(4) Uani 1 1 d . . . . .
H23A H 0.599506 0.386872 0.897793 0.022 Uiso 1 1 calc R U . . .
H23B H 0.379270 0.392856 0.924586 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7161(3) 0.4671(2) 0.46320(7) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.620759 0.548590 0.459534 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7900(3) 0.5185(2) 0.55506(7) 0.0165(4) Uani 1 1 d . . . . .
C14 C 0.5322(3) 0.5698(2) 0.70399(7) 0.0154(4) Uani 1 1 d . . . . .
H14 H 0.422855 0.636142 0.691396 0.018 Uiso 1 1 calc R U . . .
C24 C 0.5848(4) 0.5434(2) 0.95126(7) 0.0214(4) Uani 1 1 d . . . . .
H24A H 0.475784 0.606922 0.963378 0.026 Uiso 1 1 calc R U . . .
H24B H 0.696522 0.600394 0.936686 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4854(3) 0.3726(2) 0.52810(7) 0.0166(4) Uani 1 1 d . . . . .
H1A H 0.400051 0.291722 0.537618 0.020 Uiso 1 1 calc R U . . .
H1B H 0.389900 0.452162 0.522968 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6437(3) 0.6400(2) 0.74951(7) 0.0182(4) Uani 1 1 d . . . . .
H15A H 0.769659 0.587756 0.760694 0.022 Uiso 1 1 calc R U . . .
H15B H 0.683543 0.736430 0.741523 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8418(3) 0.6283(2) 0.58318(7) 0.0188(4) Uani 1 1 d . . . . .
H6 H 0.934435 0.693896 0.569180 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3970(3) 0.5288(2) 0.86422(7) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.5136(3) 0.4602(2) 0.61797(7) 0.0151(4) Uani 1 1 d . . . . .
H9 H 0.419187 0.534424 0.604236 0.018 Uiso 1 1 calc R U . . .
C4 C 0.8836(3) 0.4982(2) 0.50350(7) 0.0186(4) Uani 1 1 d . . . . .
H4A H 0.984683 0.420765 0.505233 0.022 Uiso 1 1 calc R U . . .
H4B H 0.959978 0.582998 0.494013 0.022 Uiso 1 1 calc R U . . .
C3B C 0.7416(4) 0.4603(3) 0.27957(8) 0.0233(4) Uani 1 1 d . . . . .
H3B H 0.598185 0.436033 0.276759 0.028 Uiso 1 1 calc R U . . .
C4B C 0.8537(4) 0.4852(3) 0.23623(8) 0.0281(5) Uani 1 1 d . . . . .
H4BA H 0.787340 0.476990 0.203736 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6760(3) 0.4611(2) 0.99651(7) 0.0206(4) Uani 1 1 d . . . . .
H25 H 0.583410 0.379582 1.002311 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6816(4) 0.5486(3) 1.04423(8) 0.0242(5) Uani 1 1 d . . . . .
H26A H 0.737121 0.493525 1.073228 0.029 Uiso 1 1 calc R U . . .
H26B H 0.773463 0.629760 1.039747 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7646(3) 0.6562(2) 0.63542(7) 0.0185(4) Uani 1 1 d . . . . .
H7A H 0.664371 0.734099 0.633830 0.022 Uiso 1 1 calc R U . . .
H7C H 0.883814 0.684216 0.657780 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4752(3) 0.6354(2) 0.78944(7) 0.0171(4) Uani 1 1 d . . . . .
H16 H 0.402063 0.726613 0.791189 0.020 Uiso 1 1 calc R U . . .
C5B C 1.0623(4) 0.5220(3) 0.24043(8) 0.0266(5) Uani 1 1 d . . . . .
H5B H 1.137259 0.542910 0.210855 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3181(3) 0.5191(2) 0.77425(7) 0.0158(4) Uani 1 1 d . . . . .
H17 H 0.181581 0.561733 0.763613 0.019 Uiso 1 1 calc R U . . .
C27 C 0.8953(4) 0.4073(3) 0.98672(9) 0.0289(5) Uani 1 1 d . . . . .
H27A H 0.893293 0.353621 0.955204 0.043 Uiso 1 1 calc R U . . .
H27B H 0.942139 0.348103 1.014959 0.043 Uiso 1 1 calc R U . . .
H27C H 0.991134 0.485733 0.983703 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2583(3) 0.3928(2) 0.68802(8) 0.0202(4) Uani 1 1 d . . . . .
H12A H 0.155734 0.466174 0.679202 0.024 Uiso 1 1 calc R U . . .
H12B H 0.181690 0.313114 0.701997 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5663(3) 0.3311(2) 0.74499(8) 0.0198(4) Uani 1 1 d . . . . .
H18A H 0.656446 0.306785 0.716973 0.030 Uiso 1 1 calc R U . . .
H18B H 0.486038 0.249632 0.754876 0.030 Uiso 1 1 calc R U . . .
H18C H 0.652368 0.363066 0.773958 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0676(4) 0.3919(3) 0.83400(8) 0.0254(5) Uani 1 1 d . . . . .
H21A H 0.064630 0.343835 0.866664 0.038 Uiso 1 1 calc R U . . .
H21B H 0.016355 0.329758 0.807075 0.038 Uiso 1 1 calc R U . . .
H21C H -0.021642 0.474185 0.835058 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3711(3) 0.3475(2) 0.64009(8) 0.0218(4) Uani 1 1 d . . . . .
H11A H 0.265422 0.320482 0.613868 0.026 Uiso 1 1 calc R U . . .
H11B H 0.456631 0.264666 0.648249 0.026 Uiso 1 1 calc R U . . .
C1A C 0.3294(4) 0.3873(3) 1.10717(12) 0.0379(6) Uani 1 1 d . . . . .
H1AA H 0.237973 0.361342 1.078341 0.057 Uiso 1 1 calc R U . . .
H1AB H 0.263953 0.360546 1.138816 0.057 Uiso 1 1 calc R U . . .
H1AC H 0.463644 0.339661 1.104595 0.057 Uiso 1 1 calc R U . . .


#=========================================================================
# MOLECULAR GEOMETRY

_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
S30 O5B 1.4220(19) . ?
S30 O5A 1.4246(18) . ?
S30 O5 1.5666(16) . ?
S30 C1A 1.742(3) . ?
O2 C1B 1.352(2) . ?
O2 C3 1.459(2) . ?
O1 C22 1.422(2) . ?
O1 C16 1.449(2) . ?
O3 C1B 1.203(3) . ?
O5 C26 1.472(3) . ?
N1 C22A 1.147(3) . ?
C7B C6B 1.390(3) . ?
C7B C2B 1.392(3) . ?
C7B H7B 0.9500 . ?
C2B C3B 1.396(3) . ?
C2B C1B 1.488(3) . ?
C10 C5 1.528(3) . ?
C10 C19 1.542(3) . ?
C10 C1 1.548(3) . ?
C10 C9 1.557(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22A C22 1.503(3) . ?
C13 C12 1.531(3) . ?
C13 C18 1.541(3) . ?
C13 C14 1.544(3) . ?
C13 C17 1.551(3) . ?
C2 C3 1.517(3) . ?
C2 C1 1.538(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6B C5B 1.391(3) . ?
C6B H6B 0.9500 . ?
C20 C21 1.522(3) . ?
C20 C17 1.545(3) . ?
C20 C22 1.549(3) . ?
C20 H20 1.0000 . ?
C8 C14 1.521(3) . ?
C8 C7 1.531(3) . ?
C8 C9 1.546(3) . ?
C8 H8 1.0000 . ?
C23 C22 1.528(3) . ?
C23 C24 1.530(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C3 C4 1.520(3) . ?
C3 H3 1.0000 . ?
C5 C6 1.331(3) . ?
C5 C4 1.516(3) . ?
C14 C15 1.538(3) . ?
C14 H14 1.0000 . ?
C24 C25 1.537(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C6 C7 1.502(3) . ?
C6 H6 0.9500 . ?
C9 C11 1.546(3) . ?
C9 H9 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3B C4B 1.389(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.385(4) . ?
C4B H4BA 0.9500 . ?
C25 C26 1.517(3) . ?
C25 C27 1.528(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7C 0.9900 . ?
C16 C17 1.554(3) . ?
C16 H16 1.0000 . ?
C5B H5B 0.9500 . ?
C17 H17 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 C11 1.538(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 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
O5B S30 O5A 119.20(12) . . ?
O5B S30 O5 104.54(10) . . ?
O5A S30 O5 109.40(11) . . ?
O5B S30 C1A 109.54(13) . . ?
O5A S30 C1A 108.89(13) . . ?
O5 S30 C1A 104.21(13) . . ?
C1B O2 C3 115.83(15) . . ?
C22 O1 C16 106.12(14) . . ?
C26 O5 S30 120.11(14) . . ?
C6B C7B C2B 119.58(19) . . ?
C6B C7B H7B 120.2 . . ?
C2B C7B H7B 120.2 . . ?
C7B C2B C3B 120.07(19) . . ?
C7B C2B C1B 121.22(18) . . ?
C3B C2B C1B 118.44(19) . . ?
O3 C1B O2 123.72(18) . . ?
O3 C1B C2B 123.90(19) . . ?
O2 C1B C2B 112.32(17) . . ?
C5 C10 C19 108.62(16) . . ?
C5 C10 C1 108.42(15) . . ?
C19 C10 C1 109.57(16) . . ?
C5 C10 C9 109.92(16) . . ?
C19 C10 C9 111.73(16) . . ?
C1 C10 C9 108.51(15) . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C22A C22 178.0(2) . . ?
C12 C13 C18 110.19(17) . . ?
C12 C13 C14 107.39(16) . . ?
C18 C13 C14 111.71(16) . . ?
C12 C13 C17 115.11(16) . . ?
C18 C13 C17 111.03(16) . . ?
C14 C13 C17 101.05(15) . . ?
C3 C2 C1 107.87(17) . . ?
C3 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C7B C6B C5B 120.2(2) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C21 C20 C17 115.42(17) . . ?
C21 C20 C22 115.57(17) . . ?
C17 C20 C22 102.73(16) . . ?
C21 C20 H20 107.6 . . ?
C17 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C14 C8 C7 111.23(17) . . ?
C14 C8 C9 109.54(15) . . ?
C7 C8 C9 109.87(15) . . ?
C14 C8 H8 108.7 . . ?
C7 C8 H8 108.7 . . ?
C9 C8 H8 108.7 . . ?
C22 C23 C24 114.20(17) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O2 C3 C2 112.53(16) . . ?
O2 C3 C4 105.85(15) . . ?
C2 C3 C4 110.60(16) . . ?
O2 C3 H3 109.3 . . ?
C2 C3 H3 109.3 . . ?
C4 C3 H3 109.3 . . ?
C6 C5 C4 120.31(19) . . ?
C6 C5 C10 123.12(18) . . ?
C4 C5 C10 116.55(17) . . ?
C8 C14 C15 119.07(16) . . ?
C8 C14 C13 113.87(17) . . ?
C15 C14 C13 103.73(15) . . ?
C8 C14 H14 106.5 . . ?
C15 C14 H14 106.5 . . ?
C13 C14 H14 106.5 . . ?
C23 C24 C25 112.78(17) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C2 C1 C10 114.18(17) . . ?
C2 C1 H1A 108.7 . . ?
C10 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C10 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C16 C15 C14 101.74(16) . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
C5 C6 C7 124.81(18) . . ?
C5 C6 H6 117.6 . . ?
C7 C6 H6 117.6 . . ?
O1 C22 C22A 108.23(16) . . ?
O1 C22 C23 108.92(16) . . ?
C22A C22 C23 110.03(16) . . ?
O1 C22 C20 105.16(15) . . ?
C22A C22 C20 109.86(17) . . ?
C23 C22 C20 114.36(17) . . ?
C11 C9 C8 113.27(16) . . ?
C11 C9 C10 112.46(17) . . ?
C8 C9 C10 111.14(15) . . ?
C11 C9 H9 106.5 . . ?
C8 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C5 C4 C3 111.38(16) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4B C3B C2B 119.9(2) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 119.9(2) . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C26 C25 C27 109.25(18) . . ?
C26 C25 C24 110.90(18) . . ?
C27 C25 C24 112.09(18) . . ?
C26 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C24 C25 H25 108.2 . . ?
O5 C26 C25 108.35(18) . . ?
O5 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O5 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C6 C7 C8 112.40(16) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7C 109.1 . . ?
C8 C7 H7C 109.1 . . ?
H7A C7 H7C 107.9 . . ?
O1 C16 C15 111.88(16) . . ?
O1 C16 C17 105.95(15) . . ?
C15 C16 C17 107.97(15) . . ?
O1 C16 H16 110.3 . . ?
C15 C16 H16 110.3 . . ?
C17 C16 H16 110.3 . . ?
C4B C5B C6B 120.2(2) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C20 C17 C13 119.14(17) . . ?
C20 C17 C16 104.52(15) . . ?
C13 C17 C16 104.67(16) . . ?
C20 C17 H17 109.3 . . ?
C13 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 C11 110.39(16) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C11 C9 114.01(18) . . ?
C12 C11 H11A 108.7 . . ?
C9 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
S30 C1A H1AA 109.5 . . ?
S30 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
S30 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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
O5B S30 O5 C26 174.68(18) . . . . ?
O5A S30 O5 C26 46.0(2) . . . . ?
C1A S30 O5 C26 -70.4(2) . . . . ?
C6B C7B C2B C3B 3.0(3) . . . . ?
C6B C7B C2B C1B -171.00(19) . . . . ?
C3 O2 C1B O3 -9.9(3) . . . . ?
C3 O2 C1B C2B 167.49(17) . . . . ?
C7B C2B C1B O3 159.7(2) . . . . ?
C3B C2B C1B O3 -14.4(3) . . . . ?
C7B C2B C1B O2 -17.7(3) . . . . ?
C3B C2B C1B O2 168.26(19) . . . . ?
C2B C7B C6B C5B -1.0(3) . . . . ?
C1B O2 C3 C2 79.3(2) . . . . ?
C1B O2 C3 C4 -159.78(17) . . . . ?
C1 C2 C3 O2 178.95(16) . . . . ?
C1 C2 C3 C4 60.8(2) . . . . ?
C19 C10 C5 C6 -106.1(2) . . . . ?
C1 C10 C5 C6 134.9(2) . . . . ?
C9 C10 C5 C6 16.5(3) . . . . ?
C19 C10 C5 C4 72.8(2) . . . . ?
C1 C10 C5 C4 -46.2(2) . . . . ?
C9 C10 C5 C4 -164.71(17) . . . . ?
C7 C8 C14 C15 -58.8(2) . . . . ?
C9 C8 C14 C15 179.51(17) . . . . ?
C7 C8 C14 C13 178.27(16) . . . . ?
C9 C8 C14 C13 56.6(2) . . . . ?
C12 C13 C14 C8 -62.7(2) . . . . ?
C18 C13 C14 C8 58.2(2) . . . . ?
C17 C13 C14 C8 176.35(16) . . . . ?
C12 C13 C14 C15 166.37(16) . . . . ?
C18 C13 C14 C15 -72.69(19) . . . . ?
C17 C13 C14 C15 45.42(18) . . . . ?
C22 C23 C24 C25 179.77(17) . . . . ?
C3 C2 C1 C10 -59.8(2) . . . . ?
C5 C10 C1 C2 51.2(2) . . . . ?
C19 C10 C1 C2 -67.2(2) . . . . ?
C9 C10 C1 C2 170.52(17) . . . . ?
C8 C14 C15 C16 -169.27(17) . . . . ?
C13 C14 C15 C16 -41.50(19) . . . . ?
C4 C5 C6 C7 -177.78(19) . . . . ?
C10 C5 C6 C7 1.0(3) . . . . ?
C16 O1 C22 C22A -76.34(18) . . . . ?
C16 O1 C22 C23 164.04(15) . . . . ?
C16 O1 C22 C20 41.04(19) . . . . ?
C24 C23 C22 O1 65.8(2) . . . . ?
C24 C23 C22 C22A -52.7(2) . . . . ?
C24 C23 C22 C20 -176.88(17) . . . . ?
C21 C20 C22 O1 -158.35(17) . . . . ?
C17 C20 C22 O1 -31.8(2) . . . . ?
C21 C20 C22 C22A -42.1(2) . . . . ?
C17 C20 C22 C22A 84.49(19) . . . . ?
C21 C20 C22 C23 82.2(2) . . . . ?
C17 C20 C22 C23 -151.22(17) . . . . ?
C14 C8 C9 C11 -47.4(2) . . . . ?
C7 C8 C9 C11 -169.91(17) . . . . ?
C14 C8 C9 C10 -175.19(16) . . . . ?
C7 C8 C9 C10 62.3(2) . . . . ?
C5 C10 C9 C11 -175.56(17) . . . . ?
C19 C10 C9 C11 -54.9(2) . . . . ?
C1 C10 C9 C11 66.0(2) . . . . ?
C5 C10 C9 C8 -47.4(2) . . . . ?
C19 C10 C9 C8 73.3(2) . . . . ?
C1 C10 C9 C8 -165.78(16) . . . . ?
C6 C5 C4 C3 -130.7(2) . . . . ?
C10 C5 C4 C3 50.5(2) . . . . ?
O2 C3 C4 C5 -178.92(17) . . . . ?
C2 C3 C4 C5 -56.8(2) . . . . ?
C7B C2B C3B C4B -2.1(4) . . . . ?
C1B C2B C3B C4B 172.0(2) . . . . ?
C2B C3B C4B C5B -0.7(4) . . . . ?
C23 C24 C25 C26 -155.51(19) . . . . ?
C23 C24 C25 C27 82.1(2) . . . . ?
S30 O5 C26 C25 125.68(17) . . . . ?
C27 C25 C26 O5 -177.77(19) . . . . ?
C24 C25 C26 O5 58.2(2) . . . . ?
C5 C6 C7 C8 12.9(3) . . . . ?
C14 C8 C7 C6 -164.79(17) . . . . ?
C9 C8 C7 C6 -43.3(2) . . . . ?
C22 O1 C16 C15 -150.64(16) . . . . ?
C22 O1 C16 C17 -33.22(19) . . . . ?
C14 C15 C16 O1 137.67(17) . . . . ?
C14 C15 C16 C17 21.5(2) . . . . ?
C3B C4B C5B C6B 2.7(4) . . . . ?
C7B C6B C5B C4B -1.8(4) . . . . ?
C21 C20 C17 C13 -105.7(2) . . . . ?
C22 C20 C17 C13 127.68(18) . . . . ?
C21 C20 C17 C16 137.98(18) . . . . ?
C22 C20 C17 C16 11.3(2) . . . . ?
C12 C13 C17 C20 97.5(2) . . . . ?
C18 C13 C17 C20 -28.6(2) . . . . ?
C14 C13 C17 C20 -147.21(17) . . . . ?
C12 C13 C17 C16 -146.27(17) . . . . ?
C18 C13 C17 C16 87.68(19) . . . . ?
C14 C13 C17 C16 -30.94(18) . . . . ?
O1 C16 C17 C20 12.0(2) . . . . ?
C15 C16 C17 C20 132.06(17) . . . . ?
O1 C16 C17 C13 -113.95(16) . . . . ?
C15 C16 C17 C13 6.1(2) . . . . ?
C18 C13 C12 C11 -63.4(2) . . . . ?
C14 C13 C12 C11 58.5(2) . . . . ?
C17 C13 C12 C11 170.09(18) . . . . ?
C13 C12 C11 C9 -53.6(2) . . . . ?
C8 C9 C11 C12 47.8(2) . . . . ?
C10 C9 C11 C12 174.85(17) . . . . ?

#=========================================================================
# Final .res file from SHELXL

