# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
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# 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 
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data_mo_170607a_0m
_database_code_depnum_ccdc_archive 'CCDC 1850883'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 N4 O2'
_chemical_formula_weight         500.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.7923(13)
_cell_length_b                   17.627(2)
_cell_length_c                   15.121(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.028(2)
_cell_angle_gamma                90
_cell_volume                     2609.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3836
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   none
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10615
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             5481
_reflns_number_gt                4538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.935

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0454P)²+0.2067P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1844 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5481
_refine_ls_number_parameters     345
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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
C1 C 0.8138(3) 0.4121(2) 0.1161(3) 0.0811(10) Uani 1 1 d . . . . .
H1A H 0.8276 0.4575 0.1502 0.122 Uiso 1 1 calc R U . . .
H1B H 0.8228 0.4235 0.0544 0.122 Uiso 1 1 calc R U . . .
H1C H 0.8809 0.3750 0.1333 0.122 Uiso 1 1 calc R U . . .
C2 C 0.6730(3) 0.38131(15) 0.1323(2) 0.0544(7) Uani 1 1 d . . . . .
C3 C 0.5715(3) 0.38547(17) 0.0672(2) 0.0580(7) Uani 1 1 d . . . . .
H3 H 0.5924 0.4051 0.0120 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4410(3) 0.36131(16) 0.08263(18) 0.0519(6) Uani 1 1 d . . . . .
H4 H 0.3744 0.3656 0.0383 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4074(3) 0.33036(13) 0.16424(17) 0.0438(6) Uani 1 1 d . . . . .
C6 C 0.5095(3) 0.32454(15) 0.22826(19) 0.0530(7) Uani 1 1 d . . . . .
H6 H 0.4897 0.3034 0.2829 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6397(3) 0.34947(16) 0.2125(2) 0.0577(7) Uani 1 1 d . . . . .
H7 H 0.7067 0.3448 0.2566 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2642(3) 0.30711(14) 0.18057(17) 0.0444(6) Uani 1 1 d . . . . .
C9 C 0.2379(3) 0.23657(14) 0.22313(17) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.1112(3) 0.20850(14) 0.24831(16) 0.0434(5) Uani 1 1 d . . . . .
C11 C 0.1350(3) 0.13518(14) 0.28654(16) 0.0447(6) Uani 1 1 d . . . . .
C12 C 0.0492(3) 0.07967(15) 0.32187(19) 0.0551(7) Uani 1 1 d . . . . .
H12 H -0.0444 0.0879 0.3253 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1059(4) 0.01319(17) 0.3512(2) 0.0653(8) Uani 1 1 d . . . . .
H13 H 0.0499 -0.0242 0.3744 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2459(4) 0.00034(17) 0.3469(2) 0.0681(9) Uani 1 1 d . . . . .
H14 H 0.2814 -0.0454 0.3677 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3325(3) 0.05318(17) 0.3129(2) 0.0632(8) Uani 1 1 d . . . . .
H15 H 0.4259 0.0443 0.3105 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2753(3) 0.12119(14) 0.28198(18) 0.0474(6) Uani 1 1 d . . . . .
C17 C 0.4835(6) 0.4092(2) 0.5715(3) 0.1045(16) Uani 1 1 d . . . . .
H17A H 0.4338 0.4413 0.5310 0.157 Uiso 1 1 calc R U . . .
H17B H 0.5587 0.4369 0.5971 0.157 Uiso 1 1 calc R U . . .
H17C H 0.4240 0.3927 0.6174 0.157 Uiso 1 1 calc R U . . .
C18 C 0.5368(4) 0.34102(18) 0.5225(2) 0.0703(9) Uani 1 1 d . . . . .
C19 C 0.4541(4) 0.28049(19) 0.5038(2) 0.0684(8) Uani 1 1 d . . . . .
H19 H 0.3638 0.2813 0.5218 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5022(3) 0.21781(17) 0.4585(2) 0.0573(7) Uani 1 1 d . . . . .
H20 H 0.4446 0.1767 0.4481 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6340(3) 0.21578(14) 0.42858(18) 0.0485(6) Uani 1 1 d . . . . .
C22 C 0.7184(4) 0.27712(17) 0.4454(2) 0.0630(8) Uani 1 1 d . . . . .
H22 H 0.8071 0.2776 0.4244 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6699(5) 0.33792(17) 0.4939(2) 0.0746(10) Uani 1 1 d . . . . .
H23 H 0.7287 0.3778 0.5075 0.090 Uiso 1 1 calc R U . . .
C24 C 0.6819(3) 0.15085(15) 0.37392(18) 0.0493(6) Uani 1 1 d . . . . .
C25 C 0.6660(2) 0.07548(15) 0.40541(16) 0.0430(6) Uani 1 1 d . . . . .
C26 C 0.6793(2) 0.00872(15) 0.35630(16) 0.0438(6) Uani 1 1 d . . . . .
C27 C 0.6417(2) -0.05215(15) 0.41205(16) 0.0428(6) Uani 1 1 d . . . . .
C28 C 0.6323(3) -0.13099(16) 0.3989(2) 0.0554(7) Uani 1 1 d . . . . .
H28 H 0.6523 -0.1521 0.3443 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5938(4) -0.17561(17) 0.4668(2) 0.0682(9) Uani 1 1 d . . . . .
H29 H 0.5876 -0.2278 0.4589 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5634(4) -0.14395(18) 0.5487(2) 0.0742(10) Uani 1 1 d . . . . .
H30 H 0.5379 -0.1760 0.5944 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5697(3) -0.06722(17) 0.5645(2) 0.0616(8) Uani 1 1 d . . . . .
H31 H 0.5489 -0.0470 0.6195 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6089(3) -0.02098(14) 0.49436(17) 0.0442(6) Uani 1 1 d . . . . .
N1 N 0.3372(2) 0.18171(11) 0.24380(16) 0.0507(5) Uani 1 1 d . . . . .
H1 H 0.4231 0.1857 0.2340 0.061 Uiso 1 1 calc R U . . .
N3 N 0.6210(2) 0.05591(12) 0.49013(13) 0.0455(5) Uani 1 1 d . . . . .
H3A H 0.6041 0.0872 0.5322 0.055 Uiso 1 1 calc R U . . .
N2 N -0.0104(2) 0.24343(13) 0.23793(17) 0.0560(6) Uani 1 1 d . . . . .
H2A H -0.0148 0.2875 0.2137 0.067 Uiso 1 1 calc R U . . .
H2B H -0.0836 0.2216 0.2556 0.067 Uiso 1 1 calc R U . . .
N4 N 0.7126(3) 0.00410(14) 0.26972(15) 0.0620(7) Uani 1 1 d . . . . .
H4A H 0.7278 0.0448 0.2400 0.074 Uiso 1 1 calc R U . . .
H4B H 0.7186 -0.0395 0.2445 0.074 Uiso 1 1 calc R U . . .
O1 O 0.1679(2) 0.34972(11) 0.15761(13) 0.0555(5) Uani 1 1 d . . . . .
O3 O 0.7338(2) 0.16272(12) 0.30013(15) 0.0722(6) Uani 1 1 d . . . . .


_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
C1 C2 1.507(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.380(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 C8 1.486(4) . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.250(3) . ?
C8 C9 1.426(3) . ?
C9 C10 1.395(4) . ?
C9 N1 1.402(3) . ?
C10 N2 1.347(3) . ?
C10 C11 1.433(4) . ?
C11 C16 1.398(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.368(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(4) . ?
C15 H15 0.9300 . ?
C16 N1 1.361(3) . ?
C17 C18 1.509(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.366(5) . ?
C18 C23 1.382(6) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(4) . ?
C21 C24 1.492(4) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O3 1.252(3) . ?
C24 C25 1.421(4) . ?
C25 C26 1.399(4) . ?
C25 N3 1.405(3) . ?
C26 N4 1.358(3) . ?
C26 C27 1.417(4) . ?
C27 C32 1.403(3) . ?
C27 C28 1.407(4) . ?
C28 C29 1.352(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(4) . ?
C31 H31 0.9300 . ?
C32 N3 1.362(3) . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?

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 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 120.8(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C8 122.4(2) . . ?
C4 C5 C8 119.6(2) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O1 C8 C9 120.5(2) . . ?
O1 C8 C5 119.9(2) . . ?
C9 C8 C5 119.6(2) . . ?
C10 C9 N1 108.1(2) . . ?
C10 C9 C8 126.9(2) . . ?
N1 C9 C8 124.9(2) . . ?
N2 C10 C9 126.5(2) . . ?
N2 C10 C11 126.6(2) . . ?
C9 C10 C11 106.9(2) . . ?
C16 C11 C12 119.5(2) . . ?
C16 C11 C10 107.0(2) . . ?
C12 C11 C10 133.5(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
N1 C16 C11 109.2(2) . . ?
N1 C16 C15 129.4(3) . . ?
C11 C16 C15 121.5(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.6(3) . . ?
C19 C18 C17 121.0(4) . . ?
C23 C18 C17 121.4(4) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 C24 120.5(2) . . ?
C22 C21 C24 120.6(3) . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 122.0(3) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
O3 C24 C25 120.2(2) . . ?
O3 C24 C21 120.2(2) . . ?
C25 C24 C21 119.6(2) . . ?
C26 C25 N3 108.1(2) . . ?
C26 C25 C24 126.6(2) . . ?
N3 C25 C24 125.0(2) . . ?
N4 C26 C25 126.1(2) . . ?
N4 C26 C27 126.7(2) . . ?
C25 C26 C27 107.1(2) . . ?
C32 C27 C28 119.8(2) . . ?
C32 C27 C26 107.3(2) . . ?
C28 C27 C26 132.9(2) . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 122.6(3) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 117.0(3) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 H31 121.5 . . ?
N3 C32 C31 129.9(3) . . ?
N3 C32 C27 109.1(2) . . ?
C31 C32 C27 121.0(2) . . ?
C16 N1 C9 108.8(2) . . ?
C16 N1 H1 125.6 . . ?
C9 N1 H1 125.6 . . ?
C32 N3 C25 108.4(2) . . ?
C32 N3 H3A 125.8 . . ?
C25 N3 H3A 125.8 . . ?
C10 N2 H2A 120.0 . . ?
C10 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C26 N4 H4A 120.0 . . ?
C26 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?

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
C7 C2 C3 C4 2.2(4) . . . . ?
C1 C2 C3 C4 -176.5(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C8 177.8(2) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C8 C5 C6 C7 -177.2(2) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
C3 C2 C7 C6 -1.7(4) . . . . ?
C1 C2 C7 C6 177.1(3) . . . . ?
C6 C5 C8 O1 133.6(3) . . . . ?
C4 C5 C8 O1 -44.5(3) . . . . ?
C6 C5 C8 C9 -45.8(3) . . . . ?
C4 C5 C8 C9 136.1(3) . . . . ?
O1 C8 C9 C10 -3.7(4) . . . . ?
C5 C8 C9 C10 175.7(2) . . . . ?
O1 C8 C9 N1 173.6(3) . . . . ?
C5 C8 C9 N1 -7.0(4) . . . . ?
N1 C9 C10 N2 -178.5(2) . . . . ?
C8 C9 C10 N2 -0.8(4) . . . . ?
N1 C9 C10 C11 1.0(3) . . . . ?
C8 C9 C10 C11 178.7(2) . . . . ?
N2 C10 C11 C16 178.7(2) . . . . ?
C9 C10 C11 C16 -0.8(3) . . . . ?
N2 C10 C11 C12 0.8(5) . . . . ?
C9 C10 C11 C12 -178.7(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C13 177.9(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C12 C11 C16 N1 178.6(2) . . . . ?
C10 C11 C16 N1 0.3(3) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
C10 C11 C16 C15 -179.1(3) . . . . ?
C14 C15 C16 N1 -178.4(3) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C23 C18 C19 C20 0.7(5) . . . . ?
C17 C18 C19 C20 179.7(3) . . . . ?
C18 C19 C20 C21 -2.0(5) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C19 C20 C21 C24 -175.3(3) . . . . ?
C20 C21 C22 C23 1.8(4) . . . . ?
C24 C21 C22 C23 177.8(3) . . . . ?
C19 C18 C23 C22 1.9(5) . . . . ?
C17 C18 C23 C22 -177.0(3) . . . . ?
C21 C22 C23 C18 -3.2(5) . . . . ?
C20 C21 C24 O3 125.4(3) . . . . ?
C22 C21 C24 O3 -50.5(4) . . . . ?
C20 C21 C24 C25 -53.4(4) . . . . ?
C22 C21 C24 C25 130.6(3) . . . . ?
O3 C24 C25 C26 -12.6(4) . . . . ?
C21 C24 C25 C26 166.2(3) . . . . ?
O3 C24 C25 N3 173.8(3) . . . . ?
C21 C24 C25 N3 -7.4(4) . . . . ?
N3 C25 C26 N4 175.9(2) . . . . ?
C24 C25 C26 N4 1.4(4) . . . . ?
N3 C25 C26 C27 0.1(3) . . . . ?
C24 C25 C26 C27 -174.4(2) . . . . ?
N4 C26 C27 C32 -176.9(2) . . . . ?
C25 C26 C27 C32 -1.1(3) . . . . ?
N4 C26 C27 C28 2.7(5) . . . . ?
C25 C26 C27 C28 178.5(3) . . . . ?
C32 C27 C28 C29 -1.1(4) . . . . ?
C26 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 N3 178.4(3) . . . . ?
C30 C31 C32 C27 -0.8(4) . . . . ?
C28 C27 C32 N3 -177.9(2) . . . . ?
C26 C27 C32 N3 1.8(3) . . . . ?
C28 C27 C32 C31 1.4(4) . . . . ?
C26 C27 C32 C31 -178.9(3) . . . . ?
C11 C16 N1 C9 0.3(3) . . . . ?
C15 C16 N1 C9 179.6(3) . . . . ?
C10 C9 N1 C16 -0.8(3) . . . . ?
C8 C9 N1 C16 -178.5(2) . . . . ?
C31 C32 N3 C25 179.0(3) . . . . ?
C27 C32 N3 C25 -1.7(3) . . . . ?
C26 C25 N3 C32 1.0(3) . . . . ?
C24 C25 N3 C32 175.6(2) . . . . ?

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
N4 H4B O1 0.86 2.40 3.232(3) 162.5 3_545
N4 H4A O3 0.86 2.27 2.840(3) 123.9 .
N2 H2B O3 0.86 2.18 3.044(3) 178.1 1_455
N2 H2A O1 0.86 2.28 2.848(3) 124.1 .
N3 H3A O1 0.86 2.28 3.058(3) 151.1 4

_refine_diff_density_max         0.122
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_mo_161228c_0m
_database_code_depnum_ccdc_archive 'CCDC 1850886'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 N2 O3 S'
_chemical_formula_weight         314.35

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   5.7269(7)
_cell_length_b                   28.551(4)
_cell_length_c                   8.8421(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.507(2)
_cell_angle_gamma                90.00
_cell_volume                     1405.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9245
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      31.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9526
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17495
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         30.00
_reflns_number_total             4071
_reflns_number_gt                3709
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0329P)²+0.9310P] 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_number_reflns         4071
_refine_ls_number_parameters     209
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.128
_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
C1 C 0.5987(2) 0.70437(4) 0.65364(15) 0.0145(2) Uani 1 1 d . . .
C2 C 0.5119(2) 0.65994(4) 0.68069(14) 0.0140(2) Uani 1 1 d . . .
C3 C 0.6316(2) 0.62660(4) 0.60504(14) 0.0150(2) Uani 1 1 d . . .
C4 C 0.7906(2) 0.65202(5) 0.53566(14) 0.0155(2) Uani 1 1 d . . .
C5 C 0.9389(3) 0.62907(5) 0.45311(16) 0.0204(3) Uani 1 1 d . . .
H5 H 1.0481 0.6459 0.4076 0.025 Uiso 1 1 calc R . .
C6 C 0.9190(3) 0.58100(5) 0.44109(17) 0.0242(3) Uani 1 1 d . . .
H6 H 1.0164 0.5646 0.3851 0.029 Uiso 1 1 calc R . .
C7 C 0.7593(3) 0.55518(5) 0.50893(17) 0.0241(3) Uani 1 1 d . . .
H7 H 0.7509 0.5221 0.4975 0.029 Uiso 1 1 calc R . .
C8 C 0.6155(3) 0.57754(5) 0.59161(16) 0.0197(3) Uani 1 1 d . . .
H8 H 0.5088 0.5603 0.6381 0.024 Uiso 1 1 calc R . .
C9 C 0.5156(2) 0.74720(4) 0.70346(15) 0.0154(2) Uani 1 1 d . . .
C10 C 0.6004(2) 0.79295(4) 0.65247(15) 0.0147(2) Uani 1 1 d . . .
C11 C 0.4328(2) 0.82228(5) 0.55728(15) 0.0168(2) Uani 1 1 d . . .
H11 H 0.2719 0.8120 0.5196 0.020 Uiso 1 1 calc R . .
C12 C 0.5016(2) 0.86640(5) 0.51784(15) 0.0168(2) Uani 1 1 d . . .
H12 H 0.3896 0.8864 0.4517 0.020 Uiso 1 1 calc R . .
C13 C 0.7377(2) 0.88088(4) 0.57694(15) 0.0142(2) Uani 1 1 d . . .
C14 C 0.9064(2) 0.85207(5) 0.67119(16) 0.0170(2) Uani 1 1 d . . .
H14 H 1.0664 0.8626 0.7105 0.020 Uiso 1 1 calc R . .
C15 C 0.8375(2) 0.80744(5) 0.70721(16) 0.0182(3) Uani 1 1 d . . .
H15 H 0.9518 0.7869 0.7689 0.022 Uiso 1 1 calc R . .
C16 C 0.7346(3) 0.97573(5) 0.65084(16) 0.0195(3) Uani 1 1 d . . .
H16A H 0.8186 0.9687 0.7582 0.029 Uiso 1 1 calc R . .
H16B H 0.5611 0.9725 0.6399 0.029 Uiso 1 1 calc R . .
H16C H 0.7717 1.0079 0.6251 0.029 Uiso 1 1 calc R . .
N1 N 0.3515(2) 0.65084(4) 0.76741(14) 0.0183(2) Uani 1 1 d D . .
H1B H 0.284(3) 0.6236(4) 0.761(2) 0.027 Uiso 1 1 d D . .
H1A H 0.283(3) 0.6751(5) 0.795(2) 0.027 Uiso 1 1 d D . .
N2 N 0.7734(2) 0.69872(4) 0.56592(13) 0.0162(2) Uani 1 1 d D . .
H2 H 0.827(3) 0.7202(5) 0.514(2) 0.024 Uiso 1 1 d D . .
O1 O 0.36695(19) 0.74801(3) 0.78733(13) 0.0221(2) Uani 1 1 d . . .
O2 O 0.6965(2) 0.94602(3) 0.36649(11) 0.0213(2) Uani 1 1 d . . .
O3 O 1.08796(19) 0.93756(4) 0.55672(13) 0.0229(2) Uani 1 1 d . . .
S2 S 0.82890(6) 0.936492(10) 0.52396(4) 0.01549(9) Uani 1 1 d . . .


_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
C1 C2 1.4035(17) . ?
C1 N2 1.4112(17) . ?
C1 C9 1.4192(17) . ?
C2 N1 1.3523(17) . ?
C2 C3 1.4274(18) . ?
C3 C8 1.4070(18) . ?
C3 C4 1.4120(18) . ?
C4 N2 1.3680(17) . ?
C4 C5 1.4048(18) . ?
C5 C6 1.379(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 O1 1.2528(16) . ?
C9 C10 1.4994(17) . ?
C10 C15 1.3936(19) . ?
C10 C11 1.3977(18) . ?
C11 C12 1.3884(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3941(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3887(18) . ?
C13 S2 1.7683(13) . ?
C14 C15 1.3927(18) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 S2 1.7572(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 H1B 0.864(9) . ?
N1 H1A 0.860(9) . ?
N2 H2 0.867(9) . ?
O2 S2 1.4472(11) . ?
O3 S2 1.4440(11) . ?

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 C1 N2 108.38(11) . . ?
C2 C1 C9 124.62(12) . . ?
N2 C1 C9 126.98(11) . . ?
N1 C2 C1 125.80(12) . . ?
N1 C2 C3 127.00(12) . . ?
C1 C2 C3 107.15(11) . . ?
C8 C3 C4 120.74(12) . . ?
C8 C3 C2 132.41(13) . . ?
C4 C3 C2 106.85(11) . . ?
N2 C4 C5 129.51(13) . . ?
N2 C4 C3 109.45(11) . . ?
C5 C4 C3 121.03(12) . . ?
C6 C5 C4 117.09(14) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C5 C6 C7 122.44(13) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 120.63(13) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 118.06(14) . . ?
C7 C8 H8 121.0 . . ?
C3 C8 H8 121.0 . . ?
O1 C9 C1 121.54(12) . . ?
O1 C9 C10 118.34(11) . . ?
C1 C9 C10 120.10(11) . . ?
C15 C10 C11 120.53(12) . . ?
C15 C10 C9 120.80(12) . . ?
C11 C10 C9 118.53(12) . . ?
C12 C11 C10 119.96(12) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.84(12) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 121.82(12) . . ?
C14 C13 S2 118.94(10) . . ?
C12 C13 S2 119.19(10) . . ?
C13 C14 C15 118.99(12) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C10 119.82(12) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 N1 H1B 119.1(14) . . ?
C2 N1 H1A 115.2(14) . . ?
H1B N1 H1A 121.0(19) . . ?
C4 N2 C1 108.15(11) . . ?
C4 N2 H2 122.3(13) . . ?
C1 N2 H2 126.8(13) . . ?
O3 S2 O2 118.15(7) . . ?
O3 S2 C16 108.23(7) . . ?
O2 S2 C16 108.93(7) . . ?
O3 S2 C13 108.60(6) . . ?
O2 S2 C13 107.63(6) . . ?
C16 S2 C13 104.46(6) . . ?

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
N2 C1 C2 N1 176.39(12) . . . . ?
C9 C1 C2 N1 -5.4(2) . . . . ?
N2 C1 C2 C3 -1.36(14) . . . . ?
C9 C1 C2 C3 176.83(12) . . . . ?
N1 C2 C3 C8 2.9(2) . . . . ?
C1 C2 C3 C8 -179.38(14) . . . . ?
N1 C2 C3 C4 -176.98(13) . . . . ?
C1 C2 C3 C4 0.74(14) . . . . ?
C8 C3 C4 N2 -179.72(12) . . . . ?
C2 C3 C4 N2 0.18(14) . . . . ?
C8 C3 C4 C5 -0.8(2) . . . . ?
C2 C3 C4 C5 179.13(12) . . . . ?
N2 C4 C5 C6 179.73(14) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 C3 0.5(2) . . . . ?
C4 C3 C8 C7 0.0(2) . . . . ?
C2 C3 C8 C7 -179.88(14) . . . . ?
C2 C1 C9 O1 5.5(2) . . . . ?
N2 C1 C9 O1 -176.67(13) . . . . ?
C2 C1 C9 C10 -172.91(12) . . . . ?
N2 C1 C9 C10 4.9(2) . . . . ?
O1 C9 C10 C15 112.35(15) . . . . ?
C1 C9 C10 C15 -69.22(17) . . . . ?
O1 C9 C10 C11 -63.32(17) . . . . ?
C1 C9 C10 C11 115.12(14) . . . . ?
C15 C10 C11 C12 -0.6(2) . . . . ?
C9 C10 C11 C12 175.04(12) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C11 C12 C13 S2 178.61(10) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
S2 C13 C14 C15 -177.11(10) . . . . ?
C13 C14 C15 C10 -1.9(2) . . . . ?
C11 C10 C15 C14 2.2(2) . . . . ?
C9 C10 C15 C14 -173.41(12) . . . . ?
C5 C4 N2 C1 -179.86(13) . . . . ?
C3 C4 N2 C1 -1.03(15) . . . . ?
C2 C1 N2 C4 1.49(15) . . . . ?
C9 C1 N2 C4 -176.65(13) . . . . ?
C14 C13 S2 O3 15.25(12) . . . . ?
C12 C13 S2 O3 -162.10(10) . . . . ?
C14 C13 S2 O2 144.24(11) . . . . ?
C12 C13 S2 O2 -33.10(12) . . . . ?
C14 C13 S2 C16 -100.07(12) . . . . ?
C12 C13 S2 C16 82.59(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.058
