# Electronic Supplementary Material (ESI) for MedChemComm.
# 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_xb9367_0m
_database_code_depnum_ccdc_archive 'CCDC 1544802'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H39 N6 O12 S2'
_chemical_formula_weight         895.92

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

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

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

_cell_length_a                   5.097(2)
_cell_length_b                   11.161(5)
_cell_length_c                   20.474(10)
_cell_angle_alpha                76.969(9)
_cell_angle_beta                 86.696(11)
_cell_angle_gamma                84.670(12)
_cell_volume                     1129.0(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    264
_cell_measurement_theta_min      2.4510
_cell_measurement_theta_max      16.7798

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             467
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.185
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6026
_diffrn_reflns_av_unetI/netI     0.2664
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         26.217
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4390
_reflns_number_gt                2209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1136P)²+10.9990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4390
_refine_ls_number_parameters     299
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.3012
_refine_ls_R_factor_gt           0.2141
_refine_ls_wR_factor_ref         0.4764
_refine_ls_wR_factor_gt          0.4191
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.004
_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
S1 S 0.9601(8) -0.1648(3) 0.32309(18) 0.0326(9) Uani 1 1 d . . . . .
O1 O 1.1005(19) -0.3614(8) 0.4437(5) 0.040(3) Uani 1 1 d . . . . .
H1 H 1.1437 -0.4149 0.4767 0.061 Uiso 1 1 d R U . . .
O2 O 0.7468(19) -0.4680(8) 0.4499(5) 0.038(2) Uani 1 1 d . . . . .
O3 O 0.759(2) -0.0970(9) 0.4322(5) 0.049(3) Uani 1 1 d . . . . .
O4 O 1.488(2) 0.1193(8) 0.2798(5) 0.038(2) Uani 1 1 d . U . . .
O5 O 1.239(3) 0.4424(13) -0.0458(6) 0.089(5) Uani 1 1 d . . . . .
O6 O 0.932(4) 0.3211(16) -0.0460(8) 0.111(6) Uani 1 1 d . U . . .
N1 N 1.109(4) 0.3573(16) -0.0185(8) 0.072(5) Uani 1 1 d . . . . .
N2 N 1.0538(18) 0.0925(8) 0.2936(5) 0.020(2) Uani 1 1 d . U . . .
H2B H 0.9121 0.0949 0.2723 0.023 Uiso 1 1 d R U . . .
N3 N 1.348(3) 0.4045(10) 0.3861(6) 0.039(3) Uani 1 1 d . . . . .
H3A H 1.4677 0.4417 0.3997 0.047 Uiso 1 1 d R U . . .
C1 C 0.874(3) -0.3821(12) 0.4242(6) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.769(3) -0.2895(12) 0.3644(7) 0.035(3) Uani 1 1 d . . . . .
H2A H 0.6049 -0.2968 0.3488 0.042 Uiso 1 1 calc R U . . .
C3 C 0.901(3) -0.0689(10) 0.3834(7) 0.027(3) Uani 1 1 d . U . . .
C4 C 1.039(2) 0.0487(11) 0.3657(5) 0.020(3) Uani 1 1 d . U . . .
H4A H 1.2213 0.0267 0.3799 0.024 Uiso 1 1 calc R U . . .
C5 C 0.930(3) 0.1460(11) 0.3998(6) 0.025(3) Uani 1 1 d . U . . .
H5A H 0.9313 0.1119 0.4477 0.030 Uiso 1 1 calc R U . . .
H5B H 0.7474 0.1665 0.3879 0.030 Uiso 1 1 calc R U . . .
C6 C 1.063(2) 0.2623(11) 0.3859(6) 0.024(3) Uani 1 1 d . . . . .
C7 C 1.260(3) 0.2923(11) 0.4182(7) 0.029(3) Uani 1 1 d . . . . .
H7A H 1.3288 0.2434 0.4574 0.035 Uiso 1 1 calc R U . . .
C8 C 1.213(3) 0.4450(11) 0.3289(7) 0.034(4) Uani 1 1 d . . . . .
C9 C 1.027(2) 0.3627(11) 0.3258(6) 0.025(3) Uani 1 1 d . U . . .
C10 C 0.861(3) 0.3853(12) 0.2737(7) 0.039(4) Uani 1 1 d . . . . .
H10A H 0.7346 0.3313 0.2721 0.047 Uiso 1 1 calc R U . . .
C11 C 0.885(3) 0.4900(13) 0.2231(7) 0.046(4) Uani 1 1 d . . . . .
H11A H 0.7731 0.5062 0.1873 0.055 Uiso 1 1 calc R U . . .
C12 C 1.075(3) 0.5717(13) 0.2254(8) 0.043(4) Uani 1 1 d . . . . .
H12A H 1.0920 0.6411 0.1909 0.052 Uiso 1 1 calc R U . . .
C13 C 1.234(3) 0.5485(12) 0.2786(8) 0.043(4) Uani 1 1 d . . . . .
H13A H 1.3579 0.6034 0.2809 0.051 Uiso 1 1 calc R U . . .
C14 C 1.272(3) 0.1306(10) 0.2566(7) 0.026(3) Uani 1 1 d . . . . .
C15 C 1.231(3) 0.1878(11) 0.1847(7) 0.028(3) Uani 1 1 d . . . . .
C16 C 1.042(3) 0.1473(15) 0.1493(7) 0.044(4) Uani 1 1 d . . . . .
H16A H 0.9462 0.0816 0.1705 0.053 Uiso 1 1 calc R U . . .
C17 C 0.996(3) 0.2051(13) 0.0821(7) 0.044(4) Uani 1 1 d . U . . .
H17A H 0.8682 0.1806 0.0584 0.053 Uiso 1 1 calc R U . . .
C18 C 1.148(3) 0.2993(13) 0.0531(6) 0.035(3) Uani 1 1 d . . . . .
C19 C 1.325(4) 0.3445(12) 0.0869(8) 0.048(4) Uani 1 1 d . . . . .
H19A H 1.4146 0.4127 0.0661 0.058 Uiso 1 1 calc R U . . .
C20 C 1.367(3) 0.2873(13) 0.1513(7) 0.037(3) Uani 1 1 d . . . . .
H20A H 1.4920 0.3157 0.1742 0.044 Uiso 1 1 calc R U . . .
C21 C 0.515(7) 0.845(3) 0.1476(18) 0.054(9) Uani 0.5 1 d . U P . .
H21A H 0.6562 0.8425 0.1771 0.082 Uiso 0.5 1 calc R U P . .
H21B H 0.5036 0.7647 0.1393 0.082 Uiso 0.5 1 calc R U P . .
H21C H 0.3519 0.8715 0.1680 0.082 Uiso 0.5 1 calc R U P . .
C22 C 0.565(10) 0.930(4) 0.086(2) 0.097(15) Uani 0.5 1 d . U P . .
H22A H 0.5485 1.0093 0.0984 0.117 Uiso 0.5 1 calc R U P . .
H22B H 0.7518 0.9132 0.0769 0.117 Uiso 0.5 1 calc R U P . .
C23 C 0.475(6) 0.955(3) 0.0295(14) 0.038(7) Uani 0.5 1 d . U P . .
H23A H 0.4954 0.8776 0.0151 0.045 Uiso 0.5 1 d R U P . .
H23B H 0.2871 0.9705 0.0386 0.045 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.797(14) . ?
S1 C3 1.804(14) . ?
O1 C1 1.300(16) . ?
O1 H1 0.8200 . ?
O2 C1 1.210(16) . ?
O3 C3 1.200(16) . ?
O4 C14 1.210(14) . ?
O5 N1 1.219(19) . ?
O6 N1 1.237(19) . ?
N1 C18 1.479(18) . ?
N2 C14 1.356(15) . ?
N2 C4 1.446(14) . ?
N2 H2B 0.8599 . ?
N3 C8 1.358(16) . ?
N3 C7 1.380(16) . ?
N3 H3A 0.8599 . ?
C1 C2 1.501(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.509(16) . ?
C4 C5 1.470(16) . ?
C4 H4A 0.9800 . ?
C5 C6 1.483(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.339(17) . ?
C6 C9 1.472(16) . ?
C7 H7A 0.9300 . ?
C8 C13 1.371(18) . ?
C8 C9 1.395(17) . ?
C9 C10 1.363(17) . ?
C10 C11 1.38(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.485(18) . ?
C15 C20 1.387(18) . ?
C15 C16 1.404(19) . ?
C16 C17 1.404(19) . ?
C16 H16A 0.9300 . ?
C17 C18 1.37(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.365(19) . ?
C19 C20 1.349(19) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.43(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.23(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C23 1.41(5) 2_675 ?
C23 H23A 0.9699 . ?
C23 H23B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C3 98.5(6) . . ?
C1 O1 H1 109.6 . . ?
O5 N1 O6 123.6(16) . . ?
O5 N1 C18 119.2(15) . . ?
O6 N1 C18 116.9(16) . . ?
C14 N2 C4 125.5(10) . . ?
C14 N2 H2B 117.1 . . ?
C4 N2 H2B 117.5 . . ?
C8 N3 C7 107.5(11) . . ?
C8 N3 H3A 126.4 . . ?
C7 N3 H3A 126.2 . . ?
O2 C1 O1 125.6(12) . . ?
O2 C1 C2 119.2(13) . . ?
O1 C1 C2 115.2(12) . . ?
C1 C2 S1 120.2(10) . . ?
C1 C2 H2A 119.9 . . ?
S1 C2 H2A 119.9 . . ?
O3 C3 C4 124.2(12) . . ?
O3 C3 S1 121.7(10) . . ?
C4 C3 S1 114.1(9) . . ?
N2 C4 C5 111.9(10) . . ?
N2 C4 C3 109.6(9) . . ?
C5 C4 C3 115.0(11) . . ?
N2 C4 H4A 106.6 . . ?
C5 C4 H4A 106.6 . . ?
C3 C4 H4A 106.6 . . ?
C4 C5 C6 117.5(11) . . ?
C4 C5 H5A 107.9 . . ?
C6 C5 H5A 107.9 . . ?
C4 C5 H5B 107.9 . . ?
C6 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C7 C6 C9 105.5(11) . . ?
C7 C6 C5 129.0(11) . . ?
C9 C6 C5 124.9(11) . . ?
C6 C7 N3 111.7(12) . . ?
C6 C7 H7A 124.2 . . ?
N3 C7 H7A 124.2 . . ?
N3 C8 C13 130.5(13) . . ?
N3 C8 C9 109.6(12) . . ?
C13 C8 C9 119.9(12) . . ?
C10 C9 C8 120.6(12) . . ?
C10 C9 C6 133.8(13) . . ?
C8 C9 C6 105.6(10) . . ?
C9 C10 C11 118.9(14) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C10 C11 C12 120.7(14) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 119.3(14) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C8 120.6(13) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
O4 C14 N2 122.9(12) . . ?
O4 C14 C15 121.2(12) . . ?
N2 C14 C15 115.8(11) . . ?
C20 C15 C16 117.7(13) . . ?
C20 C15 C14 121.5(11) . . ?
C16 C15 C14 120.8(11) . . ?
C15 C16 C17 120.6(14) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 117.0(14) . . ?
C18 C17 H17A 121.5 . . ?
C16 C17 H17A 121.5 . . ?
C19 C18 C17 123.8(12) . . ?
C19 C18 N1 118.7(14) . . ?
C17 C18 N1 117.5(13) . . ?
C20 C19 C18 118.1(13) . . ?
C20 C19 H19A 120.9 . . ?
C18 C19 H19A 120.9 . . ?
C19 C20 C15 122.6(13) . . ?
C19 C20 H20A 118.7 . . ?
C15 C20 H20A 118.7 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 136(5) . . ?
C23 C22 H22A 103.1 . . ?
C21 C22 H22A 103.1 . . ?
C23 C22 H22B 103.1 . . ?
C21 C22 H22B 103.1 . . ?
H22A C22 H22B 105.1 . . ?
C22 C23 C23 134(4) . 2_675 ?
C22 C23 H23A 104.4 . . ?
C23 C23 H23A 104.2 2_675 . ?
C22 C23 H23B 103.0 . . ?
C23 C23 H23B 103.5 2_675 . ?
H23A C23 H23B 105.8 . . ?

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
O2 C1 C2 S1 -177.3(10) . . . . ?
O1 C1 C2 S1 2.4(17) . . . . ?
C3 S1 C2 C1 -76.2(12) . . . . ?
C2 S1 C3 O3 -2.5(13) . . . . ?
C2 S1 C3 C4 179.0(9) . . . . ?
C14 N2 C4 C5 98.2(13) . . . . ?
C14 N2 C4 C3 -133.0(11) . . . . ?
O3 C3 C4 N2 -145.1(13) . . . . ?
S1 C3 C4 N2 33.4(12) . . . . ?
O3 C3 C4 C5 -18.0(18) . . . . ?
S1 C3 C4 C5 160.5(9) . . . . ?
N2 C4 C5 C6 -55.9(14) . . . . ?
C3 C4 C5 C6 178.2(10) . . . . ?
C4 C5 C6 C7 -90.4(16) . . . . ?
C4 C5 C6 C9 79.7(16) . . . . ?
C9 C6 C7 N3 2.2(15) . . . . ?
C5 C6 C7 N3 173.8(12) . . . . ?
C8 N3 C7 C6 -3.6(16) . . . . ?
C7 N3 C8 C13 -177.4(16) . . . . ?
C7 N3 C8 C9 3.4(16) . . . . ?
N3 C8 C9 C10 178.2(13) . . . . ?
C13 C8 C9 C10 -1(2) . . . . ?
N3 C8 C9 C6 -2.1(15) . . . . ?
C13 C8 C9 C6 178.6(14) . . . . ?
C7 C6 C9 C10 179.6(16) . . . . ?
C5 C6 C9 C10 8(2) . . . . ?
C7 C6 C9 C8 -0.1(14) . . . . ?
C5 C6 C9 C8 -172.1(12) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C6 C9 C10 C11 -178.3(14) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C8 1(3) . . . . ?
N3 C8 C13 C12 -179.4(16) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
C4 N2 C14 O4 8.2(18) . . . . ?
C4 N2 C14 C15 -171.9(10) . . . . ?
O4 C14 C15 C20 -37.6(19) . . . . ?
N2 C14 C15 C20 142.4(13) . . . . ?
O4 C14 C15 C16 146.1(13) . . . . ?
N2 C14 C15 C16 -33.8(18) . . . . ?
C20 C15 C16 C17 1(2) . . . . ?
C14 C15 C16 C17 177.3(14) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C16 C17 C18 N1 177.4(14) . . . . ?
O5 N1 C18 C19 1(3) . . . . ?
O6 N1 C18 C19 -174.0(18) . . . . ?
O5 N1 C18 C17 179.1(18) . . . . ?
O6 N1 C18 C17 4(3) . . . . ?
C17 C18 C19 C20 5(3) . . . . ?
N1 C18 C19 C20 -177.1(15) . . . . ?
C18 C19 C20 C15 -2(3) . . . . ?
C16 C15 C20 C19 -1(2) . . . . ?
C14 C15 C20 C19 -177.0(14) . . . . ?
C21 C22 C23 C23 177(5) . . . 2_675 ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.133

_shelxl_version_number           2014/6

