# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1,3-alternate-4

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H72 N8 O4 S4'
_chemical_formula_sum            'C60 H72 N8 O4 S4'
_chemical_formula_weight         1097.49

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.530(2)
_cell_length_b                   19.530(2)
_cell_length_c                   15.3376(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5849.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4297
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.215
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25807
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         27.179
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3254
_reflns_number_gt                2220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0094P)²+12.8596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3254
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40741(7) 0.66117(7) 0.20554(9) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.39546(11) 0.65809(11) 0.11705(13) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.35012(10) 0.70301(10) 0.07614(14) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.34158(11) 0.70087(11) -0.01358(14) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.3095 0.7310 -0.0401 0.028 Uiso 1 1 calc R U . . .
C4 C 0.37857(11) 0.65600(11) -0.06604(14) 0.0241(5) Uani 1 1 d . . . . .
C5 C 0.42453(11) 0.61243(11) -0.02491(14) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.4510 0.5817 -0.0591 0.028 Uiso 1 1 calc R U . . .
C6 C 0.43286(10) 0.61266(11) 0.06563(14) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.37062(12) 0.66080(12) -0.16533(14) 0.0294(5) Uani 1 1 d . . . . .
C8 C 0.39585(14) 0.73113(14) -0.19517(16) 0.0426(7) Uani 1 1 d . . . . .
H8A H 0.3672 0.7669 -0.1690 0.064 Uiso 1 1 calc R U . . .
H8B H 0.3930 0.7341 -0.2588 0.064 Uiso 1 1 calc R U . . .
H8C H 0.4435 0.7375 -0.1768 0.064 Uiso 1 1 calc R U . . .
C9 C 0.41105(16) 0.60497(15) -0.21262(16) 0.0554(8) Uani 1 1 d . . . . .
H9A H 0.4601 0.6111 -0.2012 0.083 Uiso 1 1 calc R U . . .
H9B H 0.4025 0.6082 -0.2755 0.083 Uiso 1 1 calc R U . . .
H9C H 0.3965 0.5599 -0.1915 0.083 Uiso 1 1 calc R U . . .
C10 C 0.29501(13) 0.65442(14) -0.19026(16) 0.0402(6) Uani 1 1 d . . . . .
H10A H 0.2773 0.6102 -0.1701 0.060 Uiso 1 1 calc R U . . .
H10B H 0.2903 0.6574 -0.2538 0.060 Uiso 1 1 calc R U . . .
H10C H 0.2690 0.6916 -0.1629 0.060 Uiso 1 1 calc R U . . .
S1 S 0.30018(3) 0.76259(3) 0.13669(4) 0.02341(14) Uani 1 1 d . . . . .
C11 C 0.35559(11) 0.63137(11) 0.26113(14) 0.0274(5) Uani 1 1 d . . . . .
H11A H 0.3098 0.6436 0.2383 0.033 Uiso 1 1 calc R U . . .
H11B H 0.3598 0.6511 0.3204 0.033 Uiso 1 1 calc R U . . .
C12 C 0.36115(11) 0.55555(11) 0.26687(14) 0.0244(5) Uani 1 1 d . . . . .
N1 N 0.32706(9) 0.51091(9) 0.21370(12) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.34706(12) 0.44621(11) 0.23688(15) 0.0295(5) Uani 1 1 d . . . . .
H13 H 0.3324 0.4043 0.2115 0.035 Uiso 1 1 calc R U . . .
C14 C 0.39208(12) 0.45428(12) 0.30347(15) 0.0303(5) Uani 1 1 d . . . . .
H14 H 0.4146 0.4178 0.3327 0.036 Uiso 1 1 calc R U . . .
N2 N 0.40057(9) 0.52264(9) 0.32292(12) 0.0273(4) Uani 1 1 d . . . . .
C15 C 0.27610(12) 0.52774(13) 0.14784(16) 0.0357(6) Uani 1 1 d . . . . .
H15A H 0.2435 0.5609 0.1718 0.054 Uiso 1 1 calc R U . . .
H15B H 0.2516 0.4861 0.1306 0.054 Uiso 1 1 calc R U . . .
H15C H 0.2989 0.5475 0.0968 0.054 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
O1 C1 1.378(2) . ?
O1 C11 1.446(2) . ?
C1 C6 1.394(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.387(3) . ?
C2 S1 1.780(2) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C7 1.534(3) . ?
C4 C4 5.998(4) 6_564 ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 S1 1.777(2) 12_766 ?
C7 C9 1.529(3) . ?
C7 C8 1.529(3) . ?
C7 C10 1.530(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S1 C6 1.777(2) 15_565 ?
C11 C12 1.487(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.321(3) . ?
C12 N1 1.367(3) . ?
N1 C13 1.369(3) . ?
N1 C15 1.456(3) . ?
C13 C14 1.357(3) . ?
C13 H13 0.9500 . ?
C14 N2 1.378(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C1 O1 C11 116.39(16) . . ?
O1 C1 C6 119.76(19) . . ?
O1 C1 C2 121.51(19) . . ?
C6 C1 C2 118.57(19) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 S1 118.14(16) . . ?
C1 C2 S1 121.61(16) . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C7 123.6(2) . . ?
C3 C4 C7 118.89(19) . . ?
C5 C4 C4 82.18(12) . 6_564 ?
C3 C4 C4 91.43(13) . 6_564 ?
C7 C4 C4 92.44(12) . 6_564 ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 120.21(19) . . ?
C1 C6 S1 121.21(16) . 12_766 ?
C5 C6 S1 118.44(16) . 12_766 ?
C9 C7 C8 109.4(2) . . ?
C9 C7 C10 108.8(2) . . ?
C8 C7 C10 108.0(2) . . ?
C9 C7 C4 112.04(19) . . ?
C8 C7 C4 108.63(19) . . ?
C10 C7 C4 109.92(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 S1 C2 103.32(10) 15_565 . ?
O1 C11 C12 112.63(17) . . ?
O1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
O1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 N1 111.21(19) . . ?
N2 C12 C11 124.4(2) . . ?
N1 C12 C11 124.3(2) . . ?
C12 N1 C13 107.14(18) . . ?
C12 N1 C15 127.08(19) . . ?
C13 N1 C15 125.70(19) . . ?
C14 C13 N1 105.9(2) . . ?
C14 C13 H13 127.1 . . ?
N1 C13 H13 127.1 . . ?
C13 C14 N2 110.7(2) . . ?
C13 C14 H14 124.7 . . ?
N2 C14 H14 124.7 . . ?
C12 N2 C14 105.09(19) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C11 O1 C1 C6 -106.7(2) . . . . ?
C11 O1 C1 C2 78.0(2) . . . . ?
O1 C1 C2 C3 176.90(19) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
O1 C1 C2 S1 -4.8(3) . . . . ?
C6 C1 C2 S1 179.86(15) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
S1 C2 C3 C4 179.88(16) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C7 -175.0(2) . . . . ?
C2 C3 C4 C4 -81.4(2) . . . 6_564 ?
C3 C4 C5 C6 0.9(3) . . . . ?
C7 C4 C5 C6 176.2(2) . . . . ?
C4 C4 C5 C6 88.5(2) 6_564 . . . ?
O1 C1 C6 C5 -175.58(19) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
O1 C1 C6 S1 8.7(3) . . . 12_766 ?
C2 C1 C6 S1 -175.87(15) . . . 12_766 ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 S1 174.71(16) . . . 12_766 ?
C5 C4 C7 C9 8.5(3) . . . . ?
C3 C4 C7 C9 -176.3(2) . . . . ?
C4 C4 C7 C9 90.8(2) 6_564 . . . ?
C5 C4 C7 C8 -112.4(2) . . . . ?
C3 C4 C7 C8 62.8(3) . . . . ?
C4 C4 C7 C8 -30.21(18) 6_564 . . . ?
C5 C4 C7 C10 129.6(2) . . . . ?
C3 C4 C7 C10 -55.2(3) . . . . ?
C4 C4 C7 C10 -148.20(17) 6_564 . . . ?
C3 C2 S1 C6 -117.81(17) . . . 15_565 ?
C1 C2 S1 C6 63.90(19) . . . 15_565 ?
C1 O1 C11 C12 80.0(2) . . . . ?
O1 C11 C12 N2 86.5(3) . . . . ?
O1 C11 C12 N1 -92.2(2) . . . . ?
N2 C12 N1 C13 -0.9(2) . . . . ?
C11 C12 N1 C13 177.9(2) . . . . ?
N2 C12 N1 C15 175.9(2) . . . . ?
C11 C12 N1 C15 -5.2(3) . . . . ?
C12 N1 C13 C14 0.4(2) . . . . ?
C15 N1 C13 C14 -176.5(2) . . . . ?
N1 C13 C14 N2 0.3(3) . . . . ?
N1 C12 N2 C14 1.1(2) . . . . ?
C11 C12 N2 C14 -177.8(2) . . . . ?
C13 C14 N2 C12 -0.8(2) . . . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 997001'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H60 N4 O4 S4, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C51 H68 N4 O7 S4'
_chemical_formula_weight         977.33

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   13.2947(5)
_cell_length_b                   21.6351(9)
_cell_length_c                   37.7271(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10851.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17691
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.07

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.226
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            98199
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12054
_reflns_number_gt                8953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0691P)²+6.3083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12054
_refine_ls_number_parameters     715
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.69032(11) 0.44678(6) 0.17574(4) 0.0312(3) Uani 1 1 d . . . . .
O2 O 0.68298(12) 0.27232(7) 0.18139(4) 0.0368(4) Uani 1 1 d D . . . .
H2 H 0.7384(16) 0.2550(13) 0.1824(8) 0.055 Uiso 1 1 d D U . . .
O3 O 0.86693(11) 0.23767(7) 0.17996(4) 0.0332(3) Uani 1 1 d . . . . .
O4 O 0.92664(12) 0.34882(7) 0.17002(4) 0.0324(3) Uani 1 1 d D . . . .
H4 H 0.919(2) 0.3114(8) 0.1736(7) 0.049 Uiso 1 1 d D U . . .
S1 S 0.52393(4) 0.35690(2) 0.15710(2) 0.03584(14) Uani 1 1 d . . . . .
S2 S 0.71632(4) 0.13267(2) 0.17186(2) 0.03386(13) Uani 1 1 d . . . . .
S3 S 1.08182(4) 0.24645(3) 0.15345(2) 0.03609(14) Uani 1 1 d . . . . .
S4 S 0.89206(4) 0.47190(2) 0.13988(2) 0.03343(13) Uani 1 1 d . . . . .
C1 C 0.70400(17) 0.41662(9) 0.14350(5) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.78930(17) 0.42728(9) 0.12321(5) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.7994(2) 0.39841(11) 0.09028(6) 0.0390(5) Uani 1 1 d . . . . .
H3 H 0.8572 0.4067 0.0763 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7273(2) 0.35798(11) 0.07757(6) 0.0442(6) Uani 1 1 d . . . . .
C5 C 0.6421(2) 0.34830(11) 0.09804(6) 0.0390(5) Uani 1 1 d . . . . .
H5 H 0.5907 0.3217 0.0895 0.047 Uiso 1 1 calc R U . . .
C6 C 0.63018(17) 0.37663(10) 0.13073(6) 0.0324(5) Uani 1 1 d . . . . .
C7 C 0.7364(7) 0.3295(4) 0.0420(3) 0.063(2) Uani 0.592(7) 1 d D U P A 1
C8 C 0.7582(6) 0.3772(3) 0.01315(13) 0.102(3) Uani 0.592(7) 1 d D U P A 1
H8A H 0.7637 0.3563 -0.0098 0.154 Uiso 0.592(7) 1 calc R U P A 1
H8B H 0.7035 0.4074 0.0123 0.154 Uiso 0.592(7) 1 calc R U P A 1
H8C H 0.8216 0.3984 0.0185 0.154 Uiso 0.592(7) 1 calc R U P A 1
C9 C 0.8272(7) 0.2857(4) 0.0445(2) 0.118(4) Uani 0.592(7) 1 d D U P A 1
H9A H 0.8373 0.2652 0.0216 0.176 Uiso 0.592(7) 1 calc R U P A 1
H9B H 0.8875 0.3094 0.0506 0.176 Uiso 0.592(7) 1 calc R U P A 1
H9C H 0.8147 0.2545 0.0628 0.176 Uiso 0.592(7) 1 calc R U P A 1
C10 C 0.6428(6) 0.2939(4) 0.02977(17) 0.083(2) Uani 0.592(7) 1 d D U P A 1
H10A H 0.6549 0.2765 0.0062 0.124 Uiso 0.592(7) 1 calc R U P A 1
H10B H 0.6286 0.2603 0.0465 0.124 Uiso 0.592(7) 1 calc R U P A 1
H10C H 0.5851 0.3220 0.0288 0.124 Uiso 0.592(7) 1 calc R U P A 1
C7X C 0.7550(9) 0.3137(5) 0.0440(3) 0.050(3) Uani 0.408(7) 1 d D U P A 2
C8X C 0.8583(8) 0.3271(5) 0.0285(2) 0.083(3) Uani 0.408(7) 1 d D U P A 2
H8D H 0.9100 0.3196 0.0465 0.125 Uiso 0.408(7) 1 calc R U P A 2
H8E H 0.8702 0.3000 0.0081 0.125 Uiso 0.408(7) 1 calc R U P A 2
H8F H 0.8614 0.3704 0.0208 0.125 Uiso 0.408(7) 1 calc R U P A 2
C9X C 0.7555(7) 0.2464(3) 0.05633(19) 0.063(2) Uani 0.408(7) 1 d D U P A 2
H9D H 0.8105 0.2401 0.0732 0.095 Uiso 0.408(7) 1 calc R U P A 2
H9E H 0.6913 0.2368 0.0678 0.095 Uiso 0.408(7) 1 calc R U P A 2
H9F H 0.7650 0.2192 0.0358 0.095 Uiso 0.408(7) 1 calc R U P A 2
C10X C 0.6717(9) 0.3239(6) 0.0183(2) 0.089(4) Uani 0.408(7) 1 d D U P A 2
H10D H 0.6072 0.3146 0.0297 0.133 Uiso 0.408(7) 1 calc R U P A 2
H10E H 0.6721 0.3672 0.0105 0.133 Uiso 0.408(7) 1 calc R U P A 2
H10F H 0.6808 0.2968 -0.0022 0.133 Uiso 0.408(7) 1 calc R U P A 2
C11 C 0.61267(16) 0.24257(10) 0.16260(6) 0.0305(4) Uani 1 1 d . . . . .
C12 C 0.52904(16) 0.27550(10) 0.15027(6) 0.0325(5) Uani 1 1 d . . . . .
C13 C 0.45441(16) 0.24626(10) 0.13049(6) 0.0335(5) Uani 1 1 d . . . . .
H13 H 0.3979 0.2695 0.1228 0.040 Uiso 1 1 calc R U . . .
C14 C 0.46055(16) 0.18372(10) 0.12173(6) 0.0338(5) Uani 1 1 d . . . . .
C15 C 0.54436(16) 0.15147(10) 0.13429(6) 0.0336(5) Uani 1 1 d . . . . .
H15 H 0.5505 0.1088 0.1289 0.040 Uiso 1 1 calc R U . . .
C16 C 0.61887(16) 0.17940(10) 0.15431(6) 0.0300(4) Uani 1 1 d . . . . .
C17 C 0.38331(18) 0.14980(11) 0.09866(6) 0.0400(5) Uani 1 1 d D . . . .
C18 C 0.4377(2) 0.12161(13) 0.06662(7) 0.0516(7) Uani 1 1 d D . . . .
H18A H 0.3889 0.0998 0.0517 0.077 Uiso 1 1 calc R U . . .
H18B H 0.4890 0.0925 0.0749 0.077 Uiso 1 1 calc R U . . .
H18C H 0.4697 0.1546 0.0528 0.077 Uiso 1 1 calc R U . . .
C19 C 0.30217(19) 0.19358(13) 0.08512(8) 0.0529(7) Uani 1 1 d D . . . .
H19A H 0.2659 0.2115 0.1053 0.079 Uiso 1 1 calc R U . . .
H19B H 0.2549 0.1707 0.0701 0.079 Uiso 1 1 calc R U . . .
H19C H 0.3335 0.2267 0.0713 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3334(2) 0.09842(14) 0.12049(8) 0.0583(7) Uani 1 1 d D . . . .
H20A H 0.2990 0.1166 0.1410 0.087 Uiso 1 1 calc R U . . .
H20B H 0.3848 0.0693 0.1287 0.087 Uiso 1 1 calc R U . . .
H20C H 0.2843 0.0765 0.1057 0.087 Uiso 1 1 calc R U . . .
C21 C 0.89044(16) 0.19638(9) 0.15542(6) 0.0304(4) Uani 1 1 d . . . . .
C22 C 0.82433(16) 0.14807(9) 0.14563(6) 0.0307(4) Uani 1 1 d . . . . .
C23 C 0.84703(17) 0.10779(10) 0.11821(6) 0.0337(5) Uani 1 1 d . . . . .
H23 H 0.8001 0.0763 0.1123 0.040 Uiso 1 1 calc R U . . .
C24 C 0.93670(18) 0.11191(10) 0.09897(6) 0.0363(5) Uani 1 1 d . . . . .
C25 C 1.00476(17) 0.15665(10) 0.11008(6) 0.0353(5) Uani 1 1 d . . . . .
H25 H 1.0680 0.1593 0.0985 0.042 Uiso 1 1 calc R U . . .
C26 C 0.98420(16) 0.19777(9) 0.13756(6) 0.0310(4) Uani 1 1 d . . . . .
C27 C 0.9586(2) 0.06842(12) 0.06799(7) 0.0470(6) Uani 1 1 d D U . . .
C28 C 0.9611(6) 0.0011(2) 0.08219(18) 0.074(2) Uani 0.537(6) 1 d D U P B 1
H28A H 1.0124 -0.0023 0.1007 0.111 Uiso 0.537(6) 1 calc R U P B 1
H28B H 0.8952 -0.0095 0.0921 0.111 Uiso 0.537(6) 1 calc R U P B 1
H28C H 0.9773 -0.0272 0.0628 0.111 Uiso 0.537(6) 1 calc R U P B 1
C29 C 0.8826(7) 0.0756(4) 0.04008(19) 0.098(3) Uani 0.537(6) 1 d D U P B 1
H29A H 0.8978 0.0474 0.0205 0.148 Uiso 0.537(6) 1 calc R U P B 1
H29B H 0.8160 0.0659 0.0497 0.148 Uiso 0.537(6) 1 calc R U P B 1
H29C H 0.8832 0.1183 0.0314 0.148 Uiso 0.537(6) 1 calc R U P B 1
C30 C 1.0657(5) 0.0781(3) 0.05241(17) 0.067(2) Uani 0.537(6) 1 d D U P B 1
H30A H 1.1158 0.0732 0.0713 0.100 Uiso 0.537(6) 1 calc R U P B 1
H30B H 1.0781 0.0474 0.0338 0.100 Uiso 0.537(6) 1 calc R U P B 1
H30C H 1.0708 0.1197 0.0424 0.100 Uiso 0.537(6) 1 calc R U P B 1
C28X C 0.8650(5) 0.0295(3) 0.05690(18) 0.061(2) Uani 0.463(6) 1 d D U P B 2
H28D H 0.8084 0.0572 0.0519 0.092 Uiso 0.463(6) 1 calc R U P B 2
H28E H 0.8809 0.0055 0.0356 0.092 Uiso 0.463(6) 1 calc R U P B 2
H28F H 0.8468 0.0013 0.0762 0.092 Uiso 0.463(6) 1 calc R U P B 2
C29X C 0.9765(8) 0.1102(4) 0.03496(19) 0.091(3) Uani 0.463(6) 1 d D U P B 2
H29D H 0.9167 0.1356 0.0307 0.137 Uiso 0.463(6) 1 calc R U P B 2
H29E H 1.0345 0.1371 0.0392 0.137 Uiso 0.463(6) 1 calc R U P B 2
H29F H 0.9896 0.0842 0.0142 0.137 Uiso 0.463(6) 1 calc R U P B 2
C30X C 1.0454(8) 0.0295(5) 0.0757(3) 0.116(5) Uani 0.463(6) 1 d D U P B 2
H30D H 1.0582 0.0020 0.0556 0.175 Uiso 0.463(6) 1 calc R U P B 2
H30E H 1.1045 0.0556 0.0798 0.175 Uiso 0.463(6) 1 calc R U P B 2
H30F H 1.0318 0.0047 0.0969 0.175 Uiso 0.463(6) 1 calc R U P B 2
C31 C 0.99167(16) 0.36076(10) 0.14353(5) 0.0312(4) Uani 1 1 d . . . . .
C32 C 1.06300(17) 0.31833(10) 0.13134(6) 0.0343(5) Uani 1 1 d . . . . .
C33 C 1.12590(19) 0.33343(11) 0.10327(7) 0.0427(6) Uani 1 1 d . . . . .
H33 H 1.1729 0.3035 0.0952 0.051 Uiso 1 1 calc R U . . .
C34 C 1.1229(2) 0.39049(11) 0.08652(7) 0.0467(6) Uani 1 1 d . . . . .
C35 C 1.0531(2) 0.43328(11) 0.09934(6) 0.0424(6) Uani 1 1 d . . . . .
H35 H 1.0497 0.4731 0.0888 0.051 Uiso 1 1 calc R U . . .
C36 C 0.98827(17) 0.41894(10) 0.12724(6) 0.0338(5) Uani 1 1 d . . . . .
C37 C 1.1917(3) 0.40289(13) 0.05453(8) 0.0639(9) Uani 1 1 d D U . . .
C38 C 1.3027(3) 0.3942(3) 0.06704(15) 0.0977(18) Uani 0.855(6) 1 d D U P C 1
H38A H 1.3183 0.4248 0.0854 0.147 Uiso 0.855(6) 1 calc R U P C 1
H38B H 1.3113 0.3525 0.0767 0.147 Uiso 0.855(6) 1 calc R U P C 1
H38C H 1.3482 0.4001 0.0469 0.147 Uiso 0.855(6) 1 calc R U P C 1
C39 C 1.1831(4) 0.46761(16) 0.04073(13) 0.0802(16) Uani 0.855(6) 1 d D U P C 1
H39A H 1.1971 0.4969 0.0599 0.120 Uiso 0.855(6) 1 calc R U P C 1
H39B H 1.2318 0.4737 0.0215 0.120 Uiso 0.855(6) 1 calc R U P C 1
H39C H 1.1149 0.4745 0.0317 0.120 Uiso 0.855(6) 1 calc R U P C 1
C40 C 1.1712(4) 0.35555(19) 0.02654(11) 0.0876(18) Uani 0.855(6) 1 d D U P C 1
H40A H 1.1777 0.3141 0.0368 0.131 Uiso 0.855(6) 1 calc R U P C 1
H40B H 1.1029 0.3611 0.0173 0.131 Uiso 0.855(6) 1 calc R U P C 1
H40C H 1.2198 0.3604 0.0072 0.131 Uiso 0.855(6) 1 calc R U P C 1
C38X C 1.2696(17) 0.3550(10) 0.0456(8) 0.086(7) Uani 0.145(6) 1 d D U P C 2
H38D H 1.2369 0.3148 0.0423 0.129 Uiso 0.145(6) 1 calc R U P C 2
H38E H 1.3044 0.3668 0.0237 0.129 Uiso 0.145(6) 1 calc R U P C 2
H38F H 1.3185 0.3522 0.0650 0.129 Uiso 0.145(6) 1 calc R U P C 2
C39X C 1.241(2) 0.4638(9) 0.0595(8) 0.091(7) Uani 0.145(6) 1 d D U P C 2
H39D H 1.1905 0.4950 0.0653 0.136 Uiso 0.145(6) 1 calc R U P C 2
H39E H 1.2901 0.4609 0.0789 0.136 Uiso 0.145(6) 1 calc R U P C 2
H39F H 1.2760 0.4756 0.0376 0.136 Uiso 0.145(6) 1 calc R U P C 2
C40X C 1.1178(14) 0.4074(16) 0.0228(5) 0.099(7) Uani 0.145(6) 1 d D U P C 2
H40D H 1.0847 0.3674 0.0193 0.148 Uiso 0.145(6) 1 calc R U P C 2
H40E H 1.0670 0.4391 0.0278 0.148 Uiso 0.145(6) 1 calc R U P C 2
H40F H 1.1551 0.4186 0.0013 0.148 Uiso 0.145(6) 1 calc R U P C 2
C41 C 0.72554(16) 0.41257(10) 0.20627(5) 0.0299(4) Uani 1 1 d . . . . .
H41A H 0.7982 0.4201 0.2101 0.036 Uiso 1 1 calc R U . . .
H41B H 0.7150 0.3677 0.2027 0.036 Uiso 1 1 calc R U . . .
C42 C 0.66614(15) 0.43492(10) 0.23710(5) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.59421(14) 0.40419(9) 0.25472(5) 0.0337(4) Uani 1 1 d . . . . .
C43 C 0.55399(18) 0.44264(11) 0.28001(6) 0.0394(5) Uani 1 1 d . . . . .
H43 H 0.5016 0.4325 0.2961 0.047 Uiso 1 1 calc R U . . .
C44 C 0.60199(18) 0.49713(11) 0.27783(6) 0.0397(5) Uani 1 1 d . . . . .
H44 H 0.5900 0.5327 0.2920 0.048 Uiso 1 1 calc R U . . .
N2 N 0.67222(14) 0.49133(8) 0.25108(5) 0.0307(4) Uani 1 1 d . . . . .
C45 C 0.5654(2) 0.33917(11) 0.25039(7) 0.0460(6) Uani 1 1 d . . . . .
H45A H 0.5042 0.3366 0.2360 0.069 Uiso 1 1 calc R U . . .
H45B H 0.5528 0.3208 0.2737 0.069 Uiso 1 1 calc R U . . .
H45C H 0.6199 0.3167 0.2386 0.069 Uiso 1 1 calc R U . . .
C46 C 0.74561(18) 0.53857(10) 0.24151(6) 0.0339(5) Uani 1 1 d . . . . .
H46A H 0.7136 0.5799 0.2425 0.041 Uiso 1 1 calc R U . . .
H46B H 0.7691 0.5315 0.2169 0.041 Uiso 1 1 calc R U . . .
C47 C 0.83404(17) 0.53670(10) 0.26647(6) 0.0343(5) Uani 1 1 d . . . . .
N3 N 0.88812(16) 0.58727(9) 0.27581(5) 0.0398(5) Uani 1 1 d . . . . .
C48 C 0.9626(2) 0.56717(12) 0.29818(7) 0.0483(6) Uani 1 1 d . . . . .
H48 H 1.0126 0.5918 0.3093 0.058 Uiso 1 1 calc R U . . .
C49 C 0.9506(2) 0.50587(13) 0.30120(7) 0.0502(6) Uani 1 1 d . . . . .
H49 H 0.9921 0.4797 0.3152 0.060 Uiso 1 1 calc R U . . .
N4 N 0.86971(16) 0.48596(9) 0.28119(6) 0.0425(5) Uani 1 1 d . . . . .
C50 C 0.8724(2) 0.65123(11) 0.26500(8) 0.0562(7) Uani 1 1 d . . . . .
H50A H 0.8788 0.6545 0.2392 0.084 Uiso 1 1 calc R U . . .
H50B H 0.9229 0.6777 0.2764 0.084 Uiso 1 1 calc R U . . .
H50C H 0.8050 0.6646 0.2722 0.084 Uiso 1 1 calc R U . . .
O5 O 0.8563(3) 0.24309(10) 0.25349(6) 0.0791(7) Uani 1 1 d D . . . .
H5A H 0.844(4) 0.2806(11) 0.2594(10) 0.119 Uiso 1 1 d D U . . .
H5B H 0.864(4) 0.2415(18) 0.2315(5) 0.119 Uiso 1 1 d D U . . .
O6 O 0.81470(17) 0.36139(9) 0.28213(6) 0.0565(5) Uani 1 1 d D . . . .
H6A H 0.832(3) 0.4019(9) 0.2819(9) 0.085 Uiso 1 1 d D U . . .
C51 C 0.7723(5) 0.3531(3) 0.31290(18) 0.145(2) Uani 1 1 d . . . . .
H51A H 0.8073 0.3778 0.3308 0.218 Uiso 1 1 calc R U . . .
H51B H 0.7760 0.3093 0.3194 0.218 Uiso 1 1 calc R U . . .
H51C H 0.7016 0.3659 0.3117 0.218 Uiso 1 1 calc R U . . .
O7 O 0.8994(2) 0.14140(10) 0.29151(6) 0.0778(7) Uani 1 1 d D . . . .
H7A H 0.891(3) 0.1733(14) 0.2781(9) 0.117 Uiso 1 1 d D U . . .
H7B H 0.939(3) 0.1501(18) 0.3077(8) 0.117 Uiso 1 1 d D 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
O1 C1 1.392(2) . ?
O1 C41 1.447(2) . ?
O2 C11 1.338(3) . ?
O2 H2 0.828(17) . ?
O3 C21 1.324(3) . ?
O4 C31 1.347(3) . ?
O4 H4 0.828(17) . ?
S1 C6 1.780(2) . ?
S1 C12 1.781(2) . ?
S2 C16 1.772(2) . ?
S2 C22 1.775(2) . ?
S3 C26 1.776(2) . ?
S3 C32 1.782(2) . ?
S4 C36 1.782(2) . ?
S4 C2 1.787(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C7 1.481(11) . ?
C4 C7X 1.629(14) . ?
C4 C24 6.062(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.529(9) . ?
C7 C10 1.535(9) . ?
C7 C9 1.537(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7X C10X 1.490(11) . ?
C7X C8X 1.522(12) . ?
C7X C9X 1.528(11) . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C12 1.400(3) . ?
C11 C16 1.404(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 C17 1.533(3) . ?
C14 C34 9.965(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C17 C19 1.524(3) . ?
C17 C20 1.534(4) . ?
C17 C18 1.535(3) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.415(3) . ?
C21 C26 1.417(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.399(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 C27 1.529(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C27 C30X 1.458(8) . ?
C27 C29 1.468(7) . ?
C27 C28 1.551(6) . ?
C27 C30 1.555(6) . ?
C27 C29X 1.557(8) . ?
C27 C28X 1.559(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28X H28D 0.9800 . ?
C28X H28E 0.9800 . ?
C28X H28F 0.9800 . ?
C29X H29D 0.9800 . ?
C29X H29E 0.9800 . ?
C29X H29F 0.9800 . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31 C32 1.398(3) . ?
C31 C36 1.402(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 C37 1.538(3) . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C37 C39X 1.485(15) . ?
C37 C40 1.496(5) . ?
C37 C39 1.498(5) . ?
C37 C38X 1.504(13) . ?
C37 C40X 1.551(14) . ?
C37 C38 1.561(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38X H38D 0.9800 . ?
C38X H38E 0.9800 . ?
C38X H38F 0.9800 . ?
C39X H39D 0.9800 . ?
C39X H39E 0.9800 . ?
C39X H39F 0.9800 . ?
C40X H40D 0.9800 . ?
C40X H40E 0.9800 . ?
C40X H40F 0.9800 . ?
C41 C42 1.487(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N2 1.332(3) . ?
C42 N1 1.341(3) . ?
N1 C43 1.374(3) . ?
N1 C45 1.467(3) . ?
C43 C44 1.343(3) . ?
C43 H43 0.9500 . ?
C44 N2 1.381(3) . ?
C44 H44 0.9500 . ?
N2 C46 1.459(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.507(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N4 1.318(3) . ?
C47 N3 1.356(3) . ?
N3 C48 1.372(3) . ?
N3 C50 1.458(3) . ?
C48 C49 1.341(4) . ?
C48 H48 0.9500 . ?
C49 N4 1.383(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O5 H5A 0.857(18) . ?
O5 H5B 0.838(18) . ?
O6 C51 1.303(6) . ?
O6 H6A 0.905(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O7 H7A 0.863(18) . ?
O7 H7B 0.826(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C41 114.42(15) . . ?
C11 O2 H2 115(2) . . ?
C31 O4 H4 113(2) . . ?
C6 S1 C12 97.24(10) . . ?
C16 S2 C22 106.03(10) . . ?
C26 S3 C32 104.88(10) . . ?
C36 S4 C2 96.15(10) . . ?
C2 C1 O1 120.73(19) . . ?
C2 C1 C6 119.20(19) . . ?
O1 C1 C6 120.05(19) . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 S4 121.36(15) . . ?
C3 C2 S4 118.76(18) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C7 121.4(4) . . ?
C5 C4 C7 120.5(4) . . ?
C3 C4 C7X 119.0(5) . . ?
C5 C4 C7X 121.9(5) . . ?
C3 C4 C24 101.01(16) . . ?
C5 C4 C24 99.70(15) . . ?
C7 C4 C24 73.6(4) . . ?
C7X C4 C24 58.8(4) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 S1 118.81(18) . . ?
C1 C6 S1 120.96(16) . . ?
C4 C7 C8 112.3(6) . . ?
C4 C7 C10 114.5(7) . . ?
C8 C7 C10 106.1(8) . . ?
C4 C7 C9 105.5(7) . . ?
C8 C7 C9 108.0(8) . . ?
C10 C7 C9 110.2(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10X C7X C8X 113.1(10) . . ?
C10X C7X C9X 110.0(10) . . ?
C8X C7X C9X 107.2(9) . . ?
C10X C7X C4 104.4(8) . . ?
C8X C7X C4 113.0(8) . . ?
C9X C7X C4 109.0(8) . . ?
C7X C8X H8D 109.5 . . ?
C7X C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7X C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7X C9X H9D 109.5 . . ?
C7X C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7X C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7X C10X H10D 109.5 . . ?
C7X C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7X C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
O2 C11 C12 119.06(19) . . ?
O2 C11 C16 123.03(19) . . ?
C12 C11 C16 117.91(19) . . ?
C13 C12 C11 120.81(19) . . ?
C13 C12 S1 119.95(17) . . ?
C11 C12 S1 119.04(16) . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 116.8(2) . . ?
C13 C14 C17 124.0(2) . . ?
C15 C14 C17 119.18(19) . . ?
C13 C14 C34 69.38(12) . . ?
C15 C14 C34 64.20(12) . . ?
C17 C14 C34 136.97(13) . . ?
C16 C15 C14 122.5(2) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 S2 118.56(16) . . ?
C11 C16 S2 121.00(16) . . ?
C19 C17 C14 111.53(19) . . ?
C19 C17 C20 108.9(2) . . ?
C14 C17 C20 109.4(2) . . ?
C19 C17 C18 108.4(2) . . ?
C14 C17 C18 108.78(19) . . ?
C20 C17 C18 109.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 122.31(19) . . ?
O3 C21 C26 121.72(19) . . ?
C22 C21 C26 115.97(19) . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 S2 118.30(17) . . ?
C21 C22 S2 119.71(17) . . ?
C22 C23 C24 122.2(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 116.3(2) . . ?
C25 C24 C27 122.4(2) . . ?
C23 C24 C27 121.3(2) . . ?
C25 C24 C4 74.18(13) . . ?
C23 C24 C4 74.55(13) . . ?
C27 C24 C4 121.75(15) . . ?
C24 C25 C26 122.8(2) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 S3 119.11(17) . . ?
C21 C26 S3 119.67(16) . . ?
C30X C27 C24 110.7(4) . . ?
C29 C27 C24 110.6(3) . . ?
C29 C27 C28 111.2(5) . . ?
C24 C27 C28 108.5(3) . . ?
C29 C27 C30 110.2(5) . . ?
C24 C27 C30 112.4(3) . . ?
C28 C27 C30 103.7(4) . . ?
C30X C27 C29X 112.0(7) . . ?
C24 C27 C29X 106.5(3) . . ?
C30X C27 C28X 111.9(6) . . ?
C24 C27 C28X 112.7(3) . . ?
C29X C27 C28X 102.7(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28X H28D 109.5 . . ?
C27 C28X H28E 109.5 . . ?
H28D C28X H28E 109.5 . . ?
C27 C28X H28F 109.5 . . ?
H28D C28X H28F 109.5 . . ?
H28E C28X H28F 109.5 . . ?
C27 C29X H29D 109.5 . . ?
C27 C29X H29E 109.5 . . ?
H29D C29X H29E 109.5 . . ?
C27 C29X H29F 109.5 . . ?
H29D C29X H29F 109.5 . . ?
H29E C29X H29F 109.5 . . ?
C27 C30X H30D 109.5 . . ?
C27 C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C27 C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
O4 C31 C32 123.64(19) . . ?
O4 C31 C36 118.49(19) . . ?
C32 C31 C36 117.87(19) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 S3 118.53(18) . . ?
C31 C32 S3 120.95(17) . . ?
C34 C33 C32 122.6(2) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 116.8(2) . . ?
C33 C34 C37 119.7(2) . . ?
C35 C34 C37 123.4(2) . . ?
C33 C34 C14 64.26(15) . . ?
C35 C34 C14 70.40(14) . . ?
C37 C34 C14 135.11(17) . . ?
C36 C35 C34 121.6(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 S4 120.14(17) . . ?
C31 C36 S4 118.90(16) . . ?
C40 C37 C39 112.4(3) . . ?
C39X C37 C38X 109.4(13) . . ?
C39X C37 C34 108.6(10) . . ?
C40 C37 C34 109.1(2) . . ?
C39 C37 C34 113.0(3) . . ?
C38X C37 C34 117.7(10) . . ?
C39X C37 C40X 108.9(14) . . ?
C38X C37 C40X 107.9(15) . . ?
C34 C37 C40X 103.9(8) . . ?
C40 C37 C38 107.6(4) . . ?
C39 C37 C38 106.8(3) . . ?
C34 C37 C38 107.7(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38X H38D 109.5 . . ?
C37 C38X H38E 109.5 . . ?
H38D C38X H38E 109.5 . . ?
C37 C38X H38F 109.5 . . ?
H38D C38X H38F 109.5 . . ?
H38E C38X H38F 109.5 . . ?
C37 C39X H39D 109.5 . . ?
C37 C39X H39E 109.5 . . ?
H39D C39X H39E 109.5 . . ?
C37 C39X H39F 109.5 . . ?
H39D C39X H39F 109.5 . . ?
H39E C39X H39F 109.5 . . ?
C37 C40X H40D 109.5 . . ?
C37 C40X H40E 109.5 . . ?
H40D C40X H40E 109.5 . . ?
C37 C40X H40F 109.5 . . ?
H40D C40X H40F 109.5 . . ?
H40E C40X H40F 109.5 . . ?
O1 C41 C42 106.54(16) . . ?
O1 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O1 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
N2 C42 N1 107.53(18) . . ?
N2 C42 C41 125.13(19) . . ?
N1 C42 C41 127.26(19) . . ?
C42 N1 C43 108.76(18) . . ?
C42 N1 C45 127.33(19) . . ?
C43 N1 C45 123.79(19) . . ?
C44 C43 N1 107.7(2) . . ?
C44 C43 H43 126.2 . . ?
N1 C43 H43 126.2 . . ?
C43 C44 N2 106.6(2) . . ?
C43 C44 H44 126.7 . . ?
N2 C44 H44 126.7 . . ?
C42 N2 C44 109.37(18) . . ?
C42 N2 C46 125.78(18) . . ?
C44 N2 C46 124.73(18) . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 C47 110.38(17) . . ?
N2 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
N2 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
N4 C47 N3 111.8(2) . . ?
N4 C47 C46 124.5(2) . . ?
N3 C47 C46 123.7(2) . . ?
C47 N3 C48 106.7(2) . . ?
C47 N3 C50 128.1(2) . . ?
C48 N3 C50 125.2(2) . . ?
C49 C48 N3 106.3(2) . . ?
C49 C48 H48 126.9 . . ?
N3 C48 H48 126.9 . . ?
C48 C49 N4 110.7(2) . . ?
C48 C49 H49 124.6 . . ?
N4 C49 H49 124.6 . . ?
C47 N4 C49 104.5(2) . . ?
N3 C50 H50A 109.5 . . ?
N3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H5A O5 H5B 109(3) . . ?
C51 O6 H6A 105(2) . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H7A O7 H7B 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 O1 C1 C2 -93.6(2) . . . . ?
C41 O1 C1 C6 88.4(2) . . . . ?
O1 C1 C2 C3 -177.38(19) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
O1 C1 C2 S4 8.2(3) . . . . ?
C6 C1 C2 S4 -173.79(16) . . . . ?
C36 S4 C2 C1 132.31(18) . . . . ?
C36 S4 C2 C3 -42.18(19) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
S4 C2 C3 C4 173.01(19) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C2 C3 C4 C7 177.5(5) . . . . ?
C2 C3 C4 C7X -165.5(5) . . . . ?
C2 C3 C4 C24 -105.1(2) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C7 C4 C5 C6 -177.3(5) . . . . ?
C7X C4 C5 C6 165.4(5) . . . . ?
C24 C4 C5 C6 106.2(2) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C4 C5 C6 S1 -174.73(18) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
O1 C1 C6 C5 177.67(19) . . . . ?
C2 C1 C6 S1 175.27(16) . . . . ?
O1 C1 C6 S1 -6.7(3) . . . . ?
C12 S1 C6 C5 43.5(2) . . . . ?
C12 S1 C6 C1 -132.25(18) . . . . ?
C3 C4 C7 C8 -49.9(8) . . . . ?
C5 C4 C7 C8 125.3(6) . . . . ?
C7X C4 C7 C8 -135(3) . . . . ?
C24 C4 C7 C8 -142.9(7) . . . . ?
C3 C4 C7 C10 -171.1(6) . . . . ?
C5 C4 C7 C10 4.2(9) . . . . ?
C7X C4 C7 C10 104(3) . . . . ?
C24 C4 C7 C10 95.9(7) . . . . ?
C3 C4 C7 C9 67.6(8) . . . . ?
C5 C4 C7 C9 -117.2(6) . . . . ?
C7X C4 C7 C9 -18(2) . . . . ?
C24 C4 C7 C9 -25.5(6) . . . . ?
C3 C4 C7X C10X -128.4(8) . . . . ?
C5 C4 C7X C10X 64.5(10) . . . . ?
C7 C4 C7X C10X -25(2) . . . . ?
C24 C4 C7X C10X 146.2(10) . . . . ?
C3 C4 C7X C8X -5.1(10) . . . . ?
C5 C4 C7X C8X -172.2(7) . . . . ?
C7 C4 C7X C8X 98(3) . . . . ?
C24 C4 C7X C8X -90.5(8) . . . . ?
C3 C4 C7X C9X 114.0(7) . . . . ?
C5 C4 C7X C9X -53.1(9) . . . . ?
C7 C4 C7X C9X -142(3) . . . . ?
C24 C4 C7X C9X 28.6(5) . . . . ?
O2 C11 C12 C13 179.7(2) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
O2 C11 C12 S1 4.8(3) . . . . ?
C16 C11 C12 S1 -174.80(16) . . . . ?
C6 S1 C12 C13 -111.26(19) . . . . ?
C6 S1 C12 C11 63.73(19) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
S1 C12 C13 C14 173.91(17) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C12 C13 C14 C17 -177.1(2) . . . . ?
C12 C13 C14 C34 -43.62(18) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C17 C14 C15 C16 177.9(2) . . . . ?
C34 C14 C15 C16 46.63(18) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C14 C15 C16 S2 174.88(17) . . . . ?
O2 C11 C16 C15 -179.0(2) . . . . ?
C12 C11 C16 C15 0.6(3) . . . . ?
O2 C11 C16 S2 5.8(3) . . . . ?
C12 C11 C16 S2 -174.66(16) . . . . ?
C22 S2 C16 C15 105.42(18) . . . . ?
C22 S2 C16 C11 -79.29(19) . . . . ?
C13 C14 C17 C19 2.7(3) . . . . ?
C15 C14 C17 C19 -175.4(2) . . . . ?
C34 C14 C17 C19 -93.0(2) . . . . ?
C13 C14 C17 C20 -117.8(3) . . . . ?
C15 C14 C17 C20 64.1(3) . . . . ?
C34 C14 C17 C20 146.45(18) . . . . ?
C13 C14 C17 C18 122.3(2) . . . . ?
C15 C14 C17 C18 -55.9(3) . . . . ?
C34 C14 C17 C18 26.5(3) . . . . ?
O3 C21 C22 C23 175.45(19) . . . . ?
C26 C21 C22 C23 -5.0(3) . . . . ?
O3 C21 C22 S2 -11.7(3) . . . . ?
C26 C21 C22 S2 167.83(15) . . . . ?
C16 S2 C22 C23 -97.34(18) . . . . ?
C16 S2 C22 C21 89.55(18) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
S2 C22 C23 C24 -172.12(17) . . . . ?
C22 C23 C24 C25 3.4(3) . . . . ?
C22 C23 C24 C27 -177.8(2) . . . . ?
C22 C23 C24 C4 -59.75(19) . . . . ?
C23 C24 C25 C26 -3.3(3) . . . . ?
C27 C24 C25 C26 177.9(2) . . . . ?
C4 C24 C25 C26 60.0(2) . . . . ?
C24 C25 C26 C21 -1.0(3) . . . . ?
C24 C25 C26 S3 172.00(18) . . . . ?
O3 C21 C26 C25 -175.41(19) . . . . ?
C22 C21 C26 C25 5.1(3) . . . . ?
O3 C21 C26 S3 11.7(3) . . . . ?
C22 C21 C26 S3 -167.85(15) . . . . ?
C32 S3 C26 C25 97.60(19) . . . . ?
C32 S3 C26 C21 -89.35(18) . . . . ?
C25 C24 C27 C30X 62.7(7) . . . . ?
C23 C24 C27 C30X -116.0(7) . . . . ?
C4 C24 C27 C30X 153.4(6) . . . . ?
C25 C24 C27 C29 -120.6(5) . . . . ?
C23 C24 C27 C29 60.7(6) . . . . ?
C4 C24 C27 C29 -29.9(5) . . . . ?
C25 C24 C27 C28 117.1(4) . . . . ?
C23 C24 C27 C28 -61.6(4) . . . . ?
C4 C24 C27 C28 -152.1(3) . . . . ?
C25 C24 C27 C30 3.1(5) . . . . ?
C23 C24 C27 C30 -175.6(4) . . . . ?
C4 C24 C27 C30 93.8(4) . . . . ?
C25 C24 C27 C29X -59.2(5) . . . . ?
C23 C24 C27 C29X 122.1(5) . . . . ?
C4 C24 C27 C29X 31.5(5) . . . . ?
C25 C24 C27 C28X -171.1(4) . . . . ?
C23 C24 C27 C28X 10.2(5) . . . . ?
C4 C24 C27 C28X -80.4(4) . . . . ?
O4 C31 C32 C33 178.4(2) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
O4 C31 C32 S3 -6.5(3) . . . . ?
C36 C31 C32 S3 173.31(17) . . . . ?
C26 S3 C32 C33 -103.6(2) . . . . ?
C26 S3 C32 C31 81.2(2) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
S3 C32 C33 C34 -174.1(2) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C32 C33 C34 C37 -177.3(3) . . . . ?
C32 C33 C34 C14 -48.2(2) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C37 C34 C35 C36 176.5(3) . . . . ?
C14 C34 C35 C36 44.7(2) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C34 C35 C36 S4 -173.7(2) . . . . ?
O4 C31 C36 C35 -179.1(2) . . . . ?
C32 C31 C36 C35 1.1(3) . . . . ?
O4 C31 C36 S4 -4.9(3) . . . . ?
C32 C31 C36 S4 175.30(16) . . . . ?
C2 S4 C36 C35 108.5(2) . . . . ?
C2 S4 C36 C31 -65.72(19) . . . . ?
C33 C34 C37 C39X -132.9(14) . . . . ?
C35 C34 C37 C39X 49.6(14) . . . . ?
C14 C34 C37 C39X 144.9(14) . . . . ?
C33 C34 C37 C40 57.2(4) . . . . ?
C35 C34 C37 C40 -120.3(4) . . . . ?
C14 C34 C37 C40 -24.9(4) . . . . ?
C33 C34 C37 C39 -177.0(4) . . . . ?
C35 C34 C37 C39 5.5(5) . . . . ?
C14 C34 C37 C39 100.8(3) . . . . ?
C33 C34 C37 C38X -7.8(14) . . . . ?
C35 C34 C37 C38X 174.6(14) . . . . ?
C14 C34 C37 C38X -90.0(14) . . . . ?
C33 C34 C37 C40X 111.3(13) . . . . ?
C35 C34 C37 C40X -66.2(13) . . . . ?
C14 C34 C37 C40X 29.2(13) . . . . ?
C33 C34 C37 C38 -59.3(4) . . . . ?
C35 C34 C37 C38 123.2(4) . . . . ?
C14 C34 C37 C38 -141.5(3) . . . . ?
C1 O1 C41 C42 -154.47(17) . . . . ?
O1 C41 C42 N2 -67.7(3) . . . . ?
O1 C41 C42 N1 108.7(2) . . . . ?
N2 C42 N1 C43 0.6(2) . . . . ?
C41 C42 N1 C43 -176.3(2) . . . . ?
N2 C42 N1 C45 -175.5(2) . . . . ?
C41 C42 N1 C45 7.6(4) . . . . ?
C42 N1 C43 C44 -0.2(3) . . . . ?
C45 N1 C43 C44 176.1(2) . . . . ?
N1 C43 C44 N2 -0.3(3) . . . . ?
N1 C42 N2 C44 -0.8(2) . . . . ?
C41 C42 N2 C44 176.2(2) . . . . ?
N1 C42 N2 C46 175.41(19) . . . . ?
C41 C42 N2 C46 -7.6(3) . . . . ?
C43 C44 N2 C42 0.7(3) . . . . ?
C43 C44 N2 C46 -175.6(2) . . . . ?
C42 N2 C46 C47 -95.0(2) . . . . ?
C44 N2 C46 C47 80.6(3) . . . . ?
N2 C46 C47 N4 33.5(3) . . . . ?
N2 C46 C47 N3 -148.2(2) . . . . ?
N4 C47 N3 C48 -0.5(3) . . . . ?
C46 C47 N3 C48 -179.0(2) . . . . ?
N4 C47 N3 C50 179.9(3) . . . . ?
C46 C47 N3 C50 1.4(4) . . . . ?
C47 N3 C48 C49 0.3(3) . . . . ?
C50 N3 C48 C49 180.0(3) . . . . ?
N3 C48 C49 N4 0.0(3) . . . . ?
N3 C47 N4 C49 0.5(3) . . . . ?
C46 C47 N4 C49 179.0(2) . . . . ?
C48 C49 N4 C47 -0.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.828(17) 1.751(19) 2.559(2) 164(3) .
O4 H4 O3 0.828(17) 1.754(18) 2.560(2) 164(3) .
O5 H5A O6 0.857(18) 1.986(18) 2.833(3) 170(4) .
O5 H5B O3 0.838(18) 1.946(19) 2.780(3) 174(5) .
O6 H6A N4 0.905(18) 1.887(19) 2.793(3) 179(4) .
O7 H7A O5 0.863(18) 1.832(19) 2.688(3) 171(5) .

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 997019'
