# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_kl544_01
_database_code_depnum_ccdc_archive 'CCDC 1584391'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H58 N2 O9 S1'
_chemical_formula_weight         923.09
_chemical_absolute_configuration rm
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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   11.1611(7)
_cell_length_b                   18.4375(11)
_cell_length_c                   23.2735(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4789.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    2957
_cell_measurement_theta_min      3.4300
_cell_measurement_theta_max      27.2720

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16160
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         29.21
_reflns_number_total             9844
_reflns_number_gt                6643
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(11)
_refine_ls_number_reflns         9844
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.53033(10) -0.39977(6) -0.07751(4) 0.0276(2) Uani 1 1 d . . .
O5 O -0.3135(2) -0.22114(14) 0.05288(9) 0.0190(6) Uani 1 1 d . . .
O9 O -0.4656(2) -0.13569(13) 0.04140(9) 0.0196(5) Uani 1 1 d . . .
N2 N -0.3905(3) -0.28493(17) -0.05643(11) 0.0204(7) Uani 1 1 d . . .
H2 H -0.3670 -0.2422 -0.0659 0.024 Uiso 1 1 calc R . .
O7 O -0.6122(2) -0.21424(15) 0.10863(9) 0.0223(6) Uani 1 1 d . . .
O2 O -0.4267(2) 0.01534(15) 0.04910(9) 0.0230(6) Uani 1 1 d . . .
O8 O -0.2760(2) -0.17239(14) 0.16547(9) 0.0202(6) Uani 1 1 d . . .
O1 O -0.4069(2) -0.13323(14) -0.05456(9) 0.0205(6) Uani 1 1 d . . .
O6 O -0.5038(2) -0.36811(14) 0.08896(9) 0.0232(6) Uani 1 1 d . . .
O3 O -0.6151(3) 0.05028(14) -0.03105(9) 0.0262(6) Uani 1 1 d . . .
N1 N -0.5542(3) -0.26420(18) -0.11398(11) 0.0233(7) Uani 1 1 d . . .
H1 H -0.6186 -0.2816 -0.1288 0.028 Uiso 1 1 calc R . .
C5 C -0.5312(3) -0.1386(2) -0.07306(13) 0.0200(8) Uani 1 1 d . . .
H5 H -0.5774 -0.1624 -0.0426 0.024 Uiso 1 1 calc R . .
O4 O -0.7023(2) -0.06905(15) -0.09688(10) 0.0282(6) Uani 1 1 d . . .
C4 C -0.5801(3) -0.0628(2) -0.08158(14) 0.0209(8) Uani 1 1 d . . .
H4 H -0.5355 -0.0376 -0.1119 0.025 Uiso 1 1 calc R . .
C10 C -0.4796(3) -0.29900(19) 0.06495(13) 0.0187(8) Uani 1 1 d . . .
H10 H -0.5308 -0.2908 0.0314 0.022 Uiso 1 1 calc R . .
C11 C -0.4898(3) -0.2351(2) 0.10651(13) 0.0195(8) Uani 1 1 d . . .
H11 H -0.4632 -0.2501 0.1448 0.023 Uiso 1 1 calc R . .
C3 C -0.5696(4) -0.0210(2) -0.02395(13) 0.0228(8) Uani 1 1 d . . .
H3 H -0.6179 -0.0461 0.0051 0.027 Uiso 1 1 calc R . .
C35 C -0.6435(4) -0.4666(2) 0.09229(14) 0.0277(9) Uani 1 1 d . . .
C8 C -0.3209(4) -0.3240(2) -0.01301(13) 0.0225(8) Uani 1 1 d . . .
H8A H -0.2362 -0.3180 -0.0210 0.027 Uiso 1 1 calc R . .
H8B H -0.3395 -0.3753 -0.0153 0.027 Uiso 1 1 calc R . .
C14 C -0.2807(4) 0.0585(2) 0.11826(15) 0.0279(9) Uani 1 1 d . . .
C43 C -0.5665(4) -0.1035(2) 0.23800(14) 0.0250(9) Uani 1 1 d . . .
H43 H -0.5552 -0.0591 0.2198 0.030 Uiso 1 1 calc R . .
C34 C -0.6276(4) -0.3862(2) 0.09087(16) 0.0303(10) Uani 1 1 d . . .
H34A H -0.6676 -0.3665 0.0574 0.036 Uiso 1 1 calc R . .
H34B H -0.6638 -0.3649 0.1248 0.036 Uiso 1 1 calc R . .
C6 C -0.5305(4) -0.18803(19) -0.12622(13) 0.0223(8) Uani 1 1 d . . .
H6A H -0.5903 -0.1706 -0.1531 0.027 Uiso 1 1 calc R . .
H6B H -0.4530 -0.1842 -0.1448 0.027 Uiso 1 1 calc R . .
C9 C -0.3477(4) -0.2968(2) 0.04724(13) 0.0215(8) Uani 1 1 d . . .
H9 H -0.3011 -0.3256 0.0747 0.026 Uiso 1 1 calc R . .
C49 C -0.2310(4) -0.1254(2) 0.20964(14) 0.0255(9) Uani 1 1 d . . .
H49A H -0.2966 -0.1095 0.2339 0.031 Uiso 1 1 calc R . .
H49B H -0.1947 -0.0829 0.1924 0.031 Uiso 1 1 calc R . .
C1 C -0.3952(3) -0.0983(2) 0.00032(12) 0.0205(8) Uani 1 1 d . . .
H1A H -0.3111 -0.0983 0.0123 0.025 Uiso 1 1 calc R . .
C41 C -0.6418(4) -0.1529(2) 0.14370(13) 0.0232(8) Uani 1 1 d . . .
H41A H -0.7272 -0.1438 0.1407 0.028 Uiso 1 1 calc R . .
H41B H -0.6005 -0.1106 0.1289 0.028 Uiso 1 1 calc R . .
C7 C -0.4882(3) -0.3114(2) -0.08230(13) 0.0223(8) Uani 1 1 d . . .
C50 C -0.1403(4) -0.1646(2) 0.24505(13) 0.0269(9) Uani 1 1 d . . .
C13 C -0.3067(4) 0.0411(2) 0.05642(15) 0.0268(9) Uani 1 1 d . . .
H13A H -0.2951 0.0842 0.0333 0.032 Uiso 1 1 calc R . .
H13B H -0.2510 0.0044 0.0431 0.032 Uiso 1 1 calc R . .
C12 C -0.4008(3) -0.1805(2) 0.08134(13) 0.0197(8) Uani 1 1 d . . .
C44 C -0.5401(4) -0.1104(2) 0.29632(14) 0.0296(10) Uani 1 1 d . . .
H44 H -0.5100 -0.0711 0.3168 0.036 Uiso 1 1 calc R . .
C42 C -0.6096(3) -0.1623(2) 0.20663(14) 0.0242(9) Uani 1 1 d . . .
C46 C -0.6023(4) -0.2343(2) 0.29279(15) 0.0322(10) Uani 1 1 d . . .
H46 H -0.6154 -0.2783 0.3113 0.039 Uiso 1 1 calc R . .
C36 C -0.5722(4) -0.5114(2) 0.05851(15) 0.0324(10) Uani 1 1 d . . .
H36 H -0.5106 -0.4915 0.0367 0.039 Uiso 1 1 calc R . .
C19 C -0.3676(4) 0.0594(2) 0.16041(15) 0.0296(10) Uani 1 1 d . . .
H19 H -0.4470 0.0501 0.1509 0.035 Uiso 1 1 calc R . .
C18 C -0.3363(5) 0.0745(2) 0.21773(17) 0.0387(11) Uani 1 1 d . . .
H18 H -0.3949 0.0746 0.2461 0.046 Uiso 1 1 calc R . .
C2 C -0.4398(4) -0.0216(2) -0.00488(13) 0.0228(9) Uani 1 1 d . . .
H2A H -0.3916 0.0037 -0.0338 0.027 Uiso 1 1 calc R . .
C45 C -0.5591(4) -0.1761(2) 0.32338(14) 0.0305(10) Uani 1 1 d . . .
H45 H -0.5426 -0.1809 0.3624 0.037 Uiso 1 1 calc R . .
C24 C -0.8802(5) 0.2692(3) -0.0190(2) 0.0490(13) Uani 1 1 d . . .
H24 H -0.9224 0.3118 -0.0261 0.059 Uiso 1 1 calc R . .
C48 C -0.3393(3) -0.1303(2) 0.12385(13) 0.0215(8) Uani 1 1 d . . .
H48A H -0.2839 -0.0987 0.1037 0.026 Uiso 1 1 calc R . .
H48B H -0.3986 -0.1002 0.1429 0.026 Uiso 1 1 calc R . .
C21 C -0.7545(4) 0.1405(2) 0.00150(16) 0.0332(10) Uani 1 1 d . . .
C28 C -0.7551(4) -0.0391(2) -0.19612(15) 0.0297(10) Uani 1 1 d . . .
C40 C -0.7359(4) -0.4977(3) 0.12414(16) 0.0354(10) Uani 1 1 d . . .
H40 H -0.7844 -0.4683 0.1468 0.042 Uiso 1 1 calc R . .
C51 C -0.0195(4) -0.1457(3) 0.24056(17) 0.0393(11) Uani 1 1 d . . .
H51 H 0.0035 -0.1096 0.2150 0.047 Uiso 1 1 calc R . .
C27 C -0.7505(4) -0.0141(2) -0.13458(15) 0.0299(9) Uani 1 1 d . . .
H27A H -0.7012 0.0291 -0.1320 0.036 Uiso 1 1 calc R . .
H27B H -0.8307 -0.0014 -0.1220 0.036 Uiso 1 1 calc R . .
C37 C -0.5923(5) -0.5860(2) 0.05703(17) 0.0424(13) Uani 1 1 d . . .
H37 H -0.5435 -0.6157 0.0348 0.051 Uiso 1 1 calc R . .
C33 C -0.6809(4) -0.0086(3) -0.23764(19) 0.0425(12) Uani 1 1 d . . .
H33 H -0.6238 0.0256 -0.2271 0.051 Uiso 1 1 calc R . .
C29 C -0.8361(4) -0.0914(2) -0.21290(15) 0.0318(10) Uani 1 1 d . . .
H29 H -0.8855 -0.1127 -0.1855 0.038 Uiso 1 1 calc R . .
C47 C -0.6267(4) -0.2278(2) 0.23426(14) 0.0278(9) Uani 1 1 d . . .
H47 H -0.6545 -0.2677 0.2138 0.033 Uiso 1 1 calc R . .
C26 C -0.7245(4) 0.1854(2) -0.04437(16) 0.0327(10) Uani 1 1 d . . .
H26 H -0.6625 0.1721 -0.0689 0.039 Uiso 1 1 calc R . .
C52 C 0.0653(5) -0.1796(3) 0.2733(2) 0.0538(15) Uani 1 1 d . . .
H52 H 0.1453 -0.1660 0.2707 0.065 Uiso 1 1 calc R . .
C16 C -0.1318(5) 0.0878(3) 0.19013(19) 0.0427(12) Uani 1 1 d . . .
H16 H -0.0526 0.0976 0.2000 0.051 Uiso 1 1 calc R . .
C17 C -0.2197(5) 0.0888(2) 0.23162(17) 0.0429(12) Uani 1 1 d . . .
H17 H -0.1996 0.0993 0.2695 0.052 Uiso 1 1 calc R . .
C15 C -0.1615(4) 0.0723(2) 0.13353(18) 0.0364(11) Uani 1 1 d . . .
H15 H -0.1020 0.0710 0.1056 0.044 Uiso 1 1 calc R . .
C39 C -0.7569(5) -0.5724(3) 0.12250(18) 0.0477(14) Uani 1 1 d . . .
H39 H -0.8186 -0.5926 0.1440 0.057 Uiso 1 1 calc R . .
C53 C 0.0306(6) -0.2338(3) 0.3098(2) 0.068(2) Uani 1 1 d . . .
H53 H 0.0880 -0.2568 0.3324 0.082 Uiso 1 1 calc R . .
C31 C -0.7731(6) -0.0800(4) -0.31072(18) 0.0625(18) Uani 1 1 d . . .
H31 H -0.7803 -0.0929 -0.3492 0.075 Uiso 1 1 calc R . .
C25 C -0.7862(5) 0.2499(3) -0.05410(19) 0.0413(12) Uani 1 1 d . . .
H25 H -0.7639 0.2800 -0.0843 0.050 Uiso 1 1 calc R . .
C55 C -0.1739(5) -0.2195(3) 0.28172(19) 0.0466(13) Uani 1 1 d . . .
H55 H -0.2539 -0.2330 0.2851 0.056 Uiso 1 1 calc R . .
C22 C -0.8495(5) 0.1622(3) 0.0364(2) 0.0507(14) Uani 1 1 d . . .
H22 H -0.8714 0.1329 0.0672 0.061 Uiso 1 1 calc R . .
C38 C -0.6856(5) -0.6158(3) 0.0888(2) 0.0507(15) Uani 1 1 d . . .
H38 H -0.6998 -0.6655 0.0872 0.061 Uiso 1 1 calc R . .
C20 C -0.6914(5) 0.0715(3) 0.01456(18) 0.0455(13) Uani 1 1 d . . .
H20A H -0.6443 0.0774 0.0493 0.055 Uiso 1 1 calc R . .
H20B H -0.7500 0.0336 0.0214 0.055 Uiso 1 1 calc R . .
C54 C -0.0852(7) -0.2548(3) 0.3138(2) 0.075(2) Uani 1 1 d . . .
H54 H -0.1061 -0.2928 0.3381 0.090 Uiso 1 1 calc R . .
C23 C -0.9120(5) 0.2253(3) 0.0269(2) 0.0561(15) Uani 1 1 d . . .
H23 H -0.9749 0.2384 0.0510 0.067 Uiso 1 1 calc R . .
C30 C -0.8455(5) -0.1129(3) -0.27023(18) 0.0486(14) Uani 1 1 d . . .
H30 H -0.8996 -0.1488 -0.2810 0.058 Uiso 1 1 calc R . .
C32 C -0.6917(5) -0.0292(4) -0.2950(2) 0.0578(16) Uani 1 1 d . . .
H32 H -0.6428 -0.0080 -0.3227 0.069 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.700(4) . ?
O5 C12 1.396(4) . ?
O5 C9 1.453(5) . ?
O9 C1 1.416(4) . ?
O9 C12 1.438(4) . ?
N2 C7 1.337(5) . ?
N2 C8 1.464(4) . ?
O7 C11 1.420(4) . ?
O7 C41 1.434(4) . ?
O2 C13 1.430(5) . ?
O2 C2 1.436(4) . ?
O8 C48 1.429(4) . ?
O8 C49 1.435(4) . ?
O1 C1 1.436(4) . ?
O1 C5 1.456(4) . ?
O6 C10 1.417(4) . ?
O6 C34 1.422(5) . ?
O3 C20 1.416(5) . ?
O3 C3 1.418(5) . ?
N1 C7 1.358(5) . ?
N1 C6 1.457(5) . ?
C5 C4 1.514(5) . ?
C5 C6 1.537(4) . ?
O4 C4 1.415(4) . ?
O4 C27 1.444(4) . ?
C4 C3 1.551(5) . ?
C10 C11 1.528(5) . ?
C10 C9 1.530(5) . ?
C11 C12 1.532(5) . ?
C3 C2 1.516(6) . ?
C35 C36 1.391(6) . ?
C35 C40 1.394(6) . ?
C35 C34 1.493(6) . ?
C8 C9 1.519(4) . ?
C14 C19 1.380(6) . ?
C14 C15 1.400(6) . ?
C14 C13 1.503(5) . ?
C43 C42 1.392(5) . ?
C43 C44 1.395(5) . ?
C49 C50 1.492(6) . ?
C1 C2 1.505(5) . ?
C41 C42 1.518(4) . ?
C50 C55 1.376(6) . ?
C50 C51 1.397(6) . ?
C12 C48 1.518(5) . ?
C44 C45 1.381(6) . ?
C42 C47 1.382(6) . ?
C46 C45 1.375(6) . ?
C46 C47 1.394(5) . ?
C36 C37 1.393(6) . ?
C19 C18 1.407(5) . ?
C18 C17 1.367(7) . ?
C24 C25 1.376(7) . ?
C24 C23 1.387(7) . ?
C21 C26 1.392(6) . ?
C21 C22 1.395(6) . ?
C21 C20 1.486(6) . ?
C28 C29 1.379(6) . ?
C28 C33 1.391(6) . ?
C28 C27 1.505(5) . ?
C40 C39 1.399(7) . ?
C51 C52 1.365(7) . ?
C37 C38 1.391(7) . ?
C33 C32 1.394(7) . ?
C29 C30 1.396(5) . ?
C26 C25 1.393(6) . ?
C52 C53 1.368(8) . ?
C16 C17 1.377(7) . ?
C16 C15 1.388(6) . ?
C39 C38 1.374(7) . ?
C53 C54 1.353(10) . ?
C31 C32 1.355(9) . ?
C31 C30 1.382(8) . ?
C55 C54 1.400(8) . ?
C22 C23 1.375(7) . ?

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
C12 O5 C9 112.1(3) . . ?
C1 O9 C12 115.9(3) . . ?
C7 N2 C8 124.3(3) . . ?
C11 O7 C41 117.1(3) . . ?
C13 O2 C2 110.9(3) . . ?
C48 O8 C49 109.3(3) . . ?
C1 O1 C5 112.3(3) . . ?
C10 O6 C34 114.1(3) . . ?
C20 O3 C3 112.5(3) . . ?
C7 N1 C6 128.7(3) . . ?
O1 C5 C4 108.7(3) . . ?
O1 C5 C6 105.9(3) . . ?
C4 C5 C6 116.4(3) . . ?
C4 O4 C27 117.0(3) . . ?
O4 C4 C5 107.8(3) . . ?
O4 C4 C3 109.3(3) . . ?
C5 C4 C3 108.5(3) . . ?
O6 C10 C11 115.4(3) . . ?
O6 C10 C9 108.2(3) . . ?
C11 C10 C9 102.8(3) . . ?
O7 C11 C10 107.6(3) . . ?
O7 C11 C12 117.3(3) . . ?
C10 C11 C12 102.5(3) . . ?
O3 C3 C2 112.5(3) . . ?
O3 C3 C4 109.4(3) . . ?
C2 C3 C4 108.8(3) . . ?
C36 C35 C40 118.7(4) . . ?
C36 C35 C34 120.6(4) . . ?
C40 C35 C34 120.5(4) . . ?
N2 C8 C9 111.8(3) . . ?
C19 C14 C15 119.0(4) . . ?
C19 C14 C13 123.2(4) . . ?
C15 C14 C13 117.8(4) . . ?
C42 C43 C44 120.8(4) . . ?
O6 C34 C35 110.4(4) . . ?
N1 C6 C5 114.4(3) . . ?
O5 C9 C8 110.4(3) . . ?
O5 C9 C10 104.7(3) . . ?
C8 C9 C10 115.4(3) . . ?
O8 C49 C50 109.9(3) . . ?
O9 C1 O1 109.4(3) . . ?
O9 C1 C2 109.2(3) . . ?
O1 C1 C2 108.7(3) . . ?
O7 C41 C42 113.8(3) . . ?
N2 C7 N1 117.0(3) . . ?
N2 C7 S1 123.1(3) . . ?
N1 C7 S1 120.0(3) . . ?
C55 C50 C51 119.5(4) . . ?
C55 C50 C49 120.9(4) . . ?
C51 C50 C49 119.6(4) . . ?
O2 C13 C14 111.5(3) . . ?
O5 C12 O9 110.6(2) . . ?
O5 C12 C48 108.8(3) . . ?
O9 C12 C48 107.4(3) . . ?
O5 C12 C11 106.3(3) . . ?
O9 C12 C11 107.4(3) . . ?
C48 C12 C11 116.4(3) . . ?
C45 C44 C43 119.4(4) . . ?
C47 C42 C43 119.0(3) . . ?
C47 C42 C41 121.1(3) . . ?
C43 C42 C41 119.9(3) . . ?
C45 C46 C47 120.5(4) . . ?
C35 C36 C37 120.5(4) . . ?
C14 C19 C18 120.2(4) . . ?
C17 C18 C19 119.9(4) . . ?
O2 C2 C1 110.0(3) . . ?
O2 C2 C3 110.5(3) . . ?
C1 C2 C3 110.2(3) . . ?
C46 C45 C44 120.1(3) . . ?
C25 C24 C23 120.1(5) . . ?
O8 C48 C12 109.5(3) . . ?
C26 C21 C22 117.3(4) . . ?
C26 C21 C20 123.5(4) . . ?
C22 C21 C20 119.1(4) . . ?
C29 C28 C33 118.4(4) . . ?
C29 C28 C27 120.4(4) . . ?
C33 C28 C27 121.1(4) . . ?
C35 C40 C39 120.9(5) . . ?
C52 C51 C50 120.9(5) . . ?
O4 C27 C28 112.1(3) . . ?
C38 C37 C36 119.9(5) . . ?
C28 C33 C32 120.3(5) . . ?
C28 C29 C30 121.3(4) . . ?
C42 C47 C46 120.1(4) . . ?
C21 C26 C25 120.9(4) . . ?
C51 C52 C53 119.0(6) . . ?
C17 C16 C15 119.8(4) . . ?
C18 C17 C16 120.7(4) . . ?
C16 C15 C14 120.4(4) . . ?
C38 C39 C40 119.5(5) . . ?
C54 C53 C52 121.4(5) . . ?
C32 C31 C30 120.8(4) . . ?
C24 C25 C26 120.1(5) . . ?
C50 C55 C54 118.7(5) . . ?
C23 C22 C21 122.3(5) . . ?
C39 C38 C37 120.4(5) . . ?
O3 C20 C21 111.6(3) . . ?
C53 C54 C55 120.5(5) . . ?
C22 C23 C24 119.2(5) . . ?
C31 C30 C29 118.9(5) . . ?
C31 C32 C33 120.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_theta_full        29.21
_diffrn_measured_fraction_theta_full 0.862
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.064
