# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1963704'
loop_
_audit_author_name
_audit_author_address
'Raveendr Babu Kaki'
;xian jiaotong university
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N2 O3'
_chemical_formula_sum            'C20 H20 N2 O3'
_chemical_formula_weight         336.38

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           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   11.906(5)
_cell_length_b                   21.361(9)
_cell_length_c                   13.770(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.875(6)
_cell_angle_gamma                90
_cell_volume                     3368(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1355
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      24.07

_exptl_crystal_description       lump
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.327
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  0.996
_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            7945
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2971
_reflns_number_gt                1765
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0464P)²] 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_number_reflns         2971
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
C1 C 0.3616(3) 0.81472(16) 0.6002(2) 0.0366(9) Uani 1 1 d . . . . .
H1A H 0.393065 0.850095 0.573519 0.055 Uiso 1 1 calc R U . . .
H1B H 0.417744 0.781345 0.613499 0.055 Uiso 1 1 calc R U . . .
H1C H 0.291431 0.800955 0.551986 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3342(3) 0.83319(14) 0.6969(2) 0.0247(7) Uani 1 1 d . . . . .
C3 C 0.3528(2) 0.89444(14) 0.7329(2) 0.0243(7) Uani 1 1 d . . . . .
H3 H 0.384353 0.923548 0.697576 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3254(2) 0.91282(14) 0.8199(2) 0.0240(7) Uani 1 1 d . . . . .
H4 H 0.341141 0.953517 0.843698 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2742(2) 0.87040(13) 0.8720(2) 0.0202(7) Uani 1 1 d . . . . .
C6 C 0.2567(3) 0.80861(14) 0.8377(2) 0.0252(7) Uani 1 1 d . . . . .
H6 H 0.224499 0.779567 0.872687 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2873(3) 0.79061(14) 0.7519(2) 0.0268(8) Uani 1 1 d . . . . .
H7 H 0.276295 0.749232 0.730370 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3866(3) 0.88308(14) 1.3413(2) 0.0311(8) Uani 1 1 d . . . . .
H18A H 0.440486 0.858451 1.315389 0.037 Uiso 1 1 calc R U . . .
H18B H 0.334468 0.854774 1.362955 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4518(3) 0.92260(16) 1.4274(2) 0.0411(9) Uani 1 1 d . . . . .
H19A H 0.496892 0.896255 1.480329 0.062 Uiso 1 1 calc R U . . .
H19B H 0.503107 0.950346 1.405027 0.062 Uiso 1 1 calc R U . . .
H19C H 0.397582 0.946685 1.452371 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2753(3) 0.90113(14) 1.1713(2) 0.0247(7) Uani 1 1 d . . . . .
C8 C 0.2091(2) 0.93961(13) 0.9945(2) 0.0208(7) Uani 1 1 d . . . . .
C9 C 0.2132(2) 0.94791(13) 1.0983(2) 0.0205(7) Uani 1 1 d . . . . .
C10 C 0.1534(2) 0.99992(13) 1.1285(2) 0.0194(7) Uani 1 1 d . . . . .
C11 C 0.1156(2) 1.05024(13) 1.0524(2) 0.0196(7) Uani 1 1 d . . . . .
C16 C 0.1258(2) 1.04201(13) 0.9544(2) 0.0195(7) Uani 1 1 d . . . . .
C15 C 0.0894(2) 1.09027(13) 0.8833(2) 0.0216(7) Uani 1 1 d . . . . .
H15 H 0.094875 1.085141 0.817631 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0457(2) 1.14513(13) 0.9108(2) 0.0244(7) Uani 1 1 d . . . . .
H14 H 0.021297 1.176571 0.862983 0.029 Uiso 1 1 calc R U . . .
C13 C 0.0371(2) 1.15480(13) 1.0096(2) 0.0220(7) Uani 1 1 d . . . . .
C12 C 0.0717(2) 1.10669(13) 1.0785(2) 0.0217(7) Uani 1 1 d . . . . .
H12 H 0.065564 1.111986 1.143914 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0059(3) 1.21605(13) 1.0405(2) 0.0311(8) Uani 1 1 d . . . . .
H20A H -0.025994 1.243816 0.983517 0.047 Uiso 1 1 calc R U . . .
H20B H -0.073516 1.208653 1.064061 0.047 Uiso 1 1 calc R U . . .
H20C H 0.054480 1.234678 1.093553 0.047 Uiso 1 1 calc R U . . .
N1 N 0.2474(2) 0.88537(11) 0.96342(17) 0.0249(6) Uani 1 1 d . . . . .
H1 H 0.256874 0.855128 1.006140 0.030 Uiso 1 1 calc R U . . .
N2 N 0.1675(2) 0.98552(10) 0.92714(17) 0.0199(6) Uani 1 1 d . . . . .
H2 H 0.166716 0.979780 0.865125 0.024 Uiso 1 1 calc R U . . .
O1 O 0.13261(17) 1.00418(9) 1.21207(14) 0.0250(5) Uani 1 1 d . . . . .
O2 O 0.2920(2) 0.84609(9) 1.15307(15) 0.0353(6) Uani 1 1 d . . . . .
O3 O 0.32027(18) 0.92525(9) 1.26379(14) 0.0291(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 1.508(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.394(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(4) . ?
C5 N1 1.418(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C18 O3 1.454(3) . ?
C18 C19 1.489(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 O2 1.230(3) . ?
C17 O3 1.342(3) . ?
C17 C9 1.466(4) . ?
C8 N2 1.348(3) . ?
C8 N1 1.356(3) . ?
C8 C9 1.428(4) . ?
C9 C10 1.440(4) . ?
C10 O1 1.246(3) . ?
C10 C11 1.482(4) . ?
C11 C16 1.399(4) . ?
C11 C12 1.400(4) . ?
C16 N2 1.395(3) . ?
C16 C15 1.406(4) . ?
C15 C14 1.377(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.406(4) . ?
C14 H14 0.9300 . ?
C13 C12 1.383(4) . ?
C13 C20 1.508(4) . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 H1 0.8600 . ?
N2 H2 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 121.6(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 N1 123.1(3) . . ?
C6 C5 N1 117.6(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O3 C18 C19 107.1(2) . . ?
O3 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O3 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C17 O3 121.1(3) . . ?
O2 C17 C9 126.2(3) . . ?
O3 C17 C9 112.6(3) . . ?
N2 C8 N1 119.8(2) . . ?
N2 C8 C9 120.3(3) . . ?
N1 C8 C9 120.0(2) . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 C17 118.3(3) . . ?
C10 C9 C17 121.6(3) . . ?
O1 C10 C9 124.2(3) . . ?
O1 C10 C11 120.1(3) . . ?
C9 C10 C11 115.7(2) . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 C10 120.0(3) . . ?
C12 C11 C10 120.4(3) . . ?
N2 C16 C11 120.0(2) . . ?
N2 C16 C15 120.8(2) . . ?
C11 C16 C15 119.2(3) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 C20 120.7(3) . . ?
C14 C13 C20 121.4(3) . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 N1 C5 130.5(2) . . ?
C8 N1 H1 114.7 . . ?
C5 N1 H1 114.7 . . ?
C8 N2 C16 122.4(2) . . ?
C8 N2 H2 118.8 . . ?
C16 N2 H2 118.8 . . ?
C17 O3 C18 117.0(2) . . ?

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 -0.3(4) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C3 C4 C5 C6 3.2(4) . . . . ?
C3 C4 C5 N1 177.8(3) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
N1 C5 C6 C7 -176.6(3) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C3 C2 C7 C6 1.9(4) . . . . ?
C1 C2 C7 C6 -176.6(3) . . . . ?
N2 C8 C9 C10 11.6(4) . . . . ?
N1 C8 C9 C10 -168.5(3) . . . . ?
N2 C8 C9 C17 -170.7(3) . . . . ?
N1 C8 C9 C17 9.2(4) . . . . ?
O2 C17 C9 C8 -25.6(5) . . . . ?
O3 C17 C9 C8 151.0(3) . . . . ?
O2 C17 C9 C10 152.0(3) . . . . ?
O3 C17 C9 C10 -31.4(4) . . . . ?
C8 C9 C10 O1 165.2(3) . . . . ?
C17 C9 C10 O1 -12.4(4) . . . . ?
C8 C9 C10 C11 -14.5(4) . . . . ?
C17 C9 C10 C11 167.9(3) . . . . ?
O1 C10 C11 C16 -172.0(3) . . . . ?
C9 C10 C11 C16 7.7(4) . . . . ?
O1 C10 C11 C12 9.3(4) . . . . ?
C9 C10 C11 C12 -171.0(3) . . . . ?
C12 C11 C16 N2 -178.9(2) . . . . ?
C10 C11 C16 N2 2.4(4) . . . . ?
C12 C11 C16 C15 -1.3(4) . . . . ?
C10 C11 C16 C15 -180.0(3) . . . . ?
N2 C16 C15 C14 178.4(3) . . . . ?
C11 C16 C15 C14 0.8(4) . . . . ?
C16 C15 C14 C13 0.6(4) . . . . ?
C15 C14 C13 C12 -1.4(4) . . . . ?
C15 C14 C13 C20 177.3(3) . . . . ?
C14 C13 C12 C11 0.9(4) . . . . ?
C20 C13 C12 C11 -177.8(3) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
N2 C8 N1 C5 14.2(5) . . . . ?
C9 C8 N1 C5 -165.8(3) . . . . ?
C4 C5 N1 C8 35.9(5) . . . . ?
C6 C5 N1 C8 -149.4(3) . . . . ?
N1 C8 N2 C16 179.3(3) . . . . ?
C9 C8 N2 C16 -0.8(4) . . . . ?
C11 C16 N2 C8 -6.2(4) . . . . ?
C15 C16 N2 C8 176.3(3) . . . . ?
O2 C17 O3 C18 -1.5(4) . . . . ?
C9 C17 O3 C18 -178.3(3) . . . . ?
C19 C18 O3 C17 165.8(3) . . . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_HeXin_20181130_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1963707'
loop_
_audit_author_name
_audit_author_address
'Raveendr Babu Kaki'
;xian jiaotong university
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N2 O3'
_chemical_formula_sum            'C20 H20 N2 O3'
_chemical_formula_weight         336.38

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      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                   8.8420(13)
_cell_length_b                   13.473(2)
_cell_length_c                   14.699(2)
_cell_angle_alpha                83.102(2)
_cell_angle_beta                 79.470(2)
_cell_angle_gamma                89.425(2)
_cell_volume                     1709.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3818
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.56

_exptl_crystal_description       LUMP
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.991
_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            18562
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         26.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7089
_reflns_number_gt                4750
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0626P)²+0.6628P] 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_number_reflns         7089
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.91573(16) 0.74167(10) 0.13370(10) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.9320(2) 0.43383(12) 0.12946(12) 0.0276(4) Uani 1 1 d . . . . .
H1 H 0.898159 0.473647 0.087684 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7909(2) 0.27107(15) 0.18401(14) 0.0269(5) Uani 1 1 d . . . . .
O2 O 0.83380(17) 0.61044(11) 0.07584(10) 0.0313(3) Uani 1 1 d . . . . .
C2 C 0.6834(3) 0.31728(18) 0.24610(15) 0.0345(5) Uani 1 1 d . . . . .
H2 H 0.694755 0.384779 0.251402 0.041 Uiso 1 1 calc R U . . .
N3 N 0.27913(19) 0.93183(12) 0.12171(11) 0.0239(4) Uani 1 1 d . . . . .
H3A H 0.330495 0.970951 0.076273 0.029 Uiso 1 1 calc R U . . .
O3 O 1.03173(17) 0.71323(10) 0.28519(10) 0.0291(3) Uani 1 1 d . . . . .
C3 C 0.5589(3) 0.2632(2) 0.30035(18) 0.0477(7) Uani 1 1 d . . . . .
H3 H 0.488110 0.294661 0.342065 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5398(3) 0.1636(2) 0.29281(18) 0.0511(7) Uani 1 1 d . . . . .
H4 H 0.455581 0.127976 0.328608 0.061 Uiso 1 1 calc R U . . .
O4 O 0.30501(16) 1.23892(10) 0.13320(10) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.6459(3) 0.11695(19) 0.23195(19) 0.0454(6) Uani 1 1 d . . . . .
H5 H 0.633870 0.049393 0.227173 0.054 Uiso 1 1 calc R U . . .
O5 O 0.41126(16) 1.10787(10) 0.06659(10) 0.0290(3) Uani 1 1 d . . . . .
C6 C 0.7711(3) 0.17010(16) 0.17758(17) 0.0362(5) Uani 1 1 d . . . . .
H6 H 0.842076 0.137877 0.136591 0.043 Uiso 1 1 calc R U . . .
O6 O 0.09743(18) 1.21292(10) 0.28194(10) 0.0324(4) Uani 1 1 d . . . . .
C7 C 0.9852(2) 0.47560(14) 0.19609(13) 0.0213(4) Uani 1 1 d . . . . .
N2 N 1.04769(19) 0.41533(12) 0.25894(11) 0.0239(4) Uani 1 1 d . . . . .
H2A H 1.050398 0.352196 0.254726 0.029 Uiso 1 1 calc R U . . .
C9 C 1.1082(2) 0.45035(14) 0.33054(14) 0.0231(4) Uani 1 1 d . . . . .
C10 C 1.1725(2) 0.38421(15) 0.39353(15) 0.0291(5) Uani 1 1 d . . . . .
H10 H 1.175506 0.316091 0.388227 0.035 Uiso 1 1 calc R U . . .
C11 C 1.2314(3) 0.42117(16) 0.46361(15) 0.0321(5) Uani 1 1 d . . . . .
H11 H 1.273996 0.376981 0.505359 0.039 Uiso 1 1 calc R U . . .
C12 C 1.2290(2) 0.52318(16) 0.47368(14) 0.0285(5) Uani 1 1 d . . . . .
C13 C 1.1645(2) 0.58692(15) 0.41099(14) 0.0252(4) Uani 1 1 d . . . . .
H13 H 1.161861 0.654983 0.416516 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1029(2) 0.55217(14) 0.33937(13) 0.0218(4) Uani 1 1 d . . . . .
C15 C 1.0355(2) 0.62300(14) 0.27335(13) 0.0209(4) Uani 1 1 d . . . . .
C16 C 0.9766(2) 0.58153(14) 0.20028(13) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.9023(2) 0.64263(14) 0.13228(14) 0.0233(4) Uani 1 1 d . . . . .
C18 C 0.8296(3) 0.80489(15) 0.07472(15) 0.0288(5) Uani 1 1 d . . . . .
H18A H 0.720908 0.787698 0.090890 0.035 Uiso 1 1 calc R U . . .
H18B H 0.865390 0.796376 0.009734 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8554(3) 0.91054(17) 0.09075(18) 0.0442(6) Uani 1 1 d . . . . .
H19A H 0.800021 0.954899 0.052812 0.066 Uiso 1 1 calc R U . . .
H19B H 0.819443 0.917927 0.155251 0.066 Uiso 1 1 calc R U . . .
H19C H 0.963235 0.926563 0.074483 0.066 Uiso 1 1 calc R U . . .
C20 C 1.2941(3) 0.56266(18) 0.55080(16) 0.0391(6) Uani 1 1 d . . . . .
H20A H 1.333874 0.508176 0.587437 0.059 Uiso 1 1 calc R U . . .
H20B H 1.375403 0.609876 0.524107 0.059 Uiso 1 1 calc R U . . .
H20C H 1.214328 0.594975 0.589797 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3945(2) 0.77330(15) 0.18263(13) 0.0238(4) Uani 1 1 d . . . . .
C22 C 0.4704(2) 0.82536(17) 0.23711(15) 0.0321(5) Uani 1 1 d . . . . .
H22 H 0.458222 0.894116 0.235904 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5645(3) 0.7759(2) 0.29345(17) 0.0444(6) Uani 1 1 d . . . . .
H23 H 0.614244 0.811595 0.329941 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5846(3) 0.6740(2) 0.29553(17) 0.0461(7) Uani 1 1 d . . . . .
H24 H 0.649241 0.641160 0.332320 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5080(3) 0.62104(18) 0.24255(17) 0.0412(6) Uani 1 1 d . . . . .
H25 H 0.519446 0.552151 0.244756 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4141(2) 0.67004(15) 0.18619(15) 0.0313(5) Uani 1 1 d . . . . .
H26 H 0.363784 0.633823 0.150399 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1910(2) 0.97483(14) 0.19049(13) 0.0203(4) Uani 1 1 d . . . . .
N4 N 0.09334(18) 0.91566(11) 0.25512(11) 0.0216(4) Uani 1 1 d . . . . .
H4A H 0.093446 0.852443 0.251383 0.026 Uiso 1 1 calc R U . . .
C29 C -0.0078(2) 0.95175(14) 0.32769(13) 0.0211(4) Uani 1 1 d . . . . .
C30 C -0.1078(2) 0.88648(15) 0.39240(14) 0.0281(5) Uani 1 1 d . . . . .
H30 H -0.106921 0.818209 0.387883 0.034 Uiso 1 1 calc R U . . .
C31 C -0.2073(3) 0.92493(16) 0.46282(15) 0.0324(5) Uani 1 1 d . . . . .
H31 H -0.273999 0.881585 0.505430 0.039 Uiso 1 1 calc R U . . .
C32 C -0.2112(2) 1.02728(16) 0.47221(15) 0.0295(5) Uani 1 1 d . . . . .
C33 C -0.1103(2) 1.08987(15) 0.40862(14) 0.0272(5) Uani 1 1 d . . . . .
H33 H -0.110421 1.157946 0.414033 0.033 Uiso 1 1 calc R U . . .
C34 C -0.0075(2) 1.05363(14) 0.33611(13) 0.0218(4) Uani 1 1 d . . . . .
C35 C 0.0990(2) 1.12282(14) 0.26945(14) 0.0227(4) Uani 1 1 d . . . . .
C36 C 0.1987(2) 1.08039(14) 0.19507(13) 0.0211(4) Uani 1 1 d . . . . .
C37 C 0.3139(2) 1.14063(14) 0.12621(13) 0.0221(4) Uani 1 1 d . . . . .
C38 C 0.4267(2) 1.30222(15) 0.07547(15) 0.0283(5) Uani 1 1 d . . . . .
H38A H 0.423416 1.301418 0.009960 0.034 Uiso 1 1 calc R U . . .
H38B H 0.526676 1.279107 0.086656 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3980(3) 1.40598(16) 0.10256(17) 0.0382(6) Uani 1 1 d . . . . .
H39A H 0.475762 1.450942 0.066191 0.057 Uiso 1 1 calc R U . . .
H39B H 0.298654 1.427670 0.091245 0.057 Uiso 1 1 calc R U . . .
H39C H 0.401358 1.405479 0.167529 0.057 Uiso 1 1 calc R U . . .
C40 C -0.3220(3) 1.06828(18) 0.54970(17) 0.0417(6) Uani 1 1 d . . . . .
H40A H -0.383075 1.014510 0.587040 0.063 Uiso 1 1 calc R U . . .
H40B H -0.265111 1.100318 0.587943 0.063 Uiso 1 1 calc R U . . .
H40C H -0.388089 1.115995 0.523212 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9265(2) 0.32737(14) 0.12145(14) 0.0268(5) Uani 1 1 d . . . . .
H41A H 1.020756 0.297431 0.135992 0.032 Uiso 1 1 calc R U . . .
H41B H 0.923105 0.318925 0.057239 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2951(2) 0.82460(14) 0.11758(14) 0.0241(4) Uani 1 1 d . . . . .
H42A H 0.339024 0.813616 0.054191 0.029 Uiso 1 1 calc R U . . .
H42B H 0.193530 0.793703 0.132819 0.029 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 C17 1.344(2) . ?
O1 C18 1.452(2) . ?
N1 C7 1.343(2) . ?
N1 C41 1.455(2) . ?
N1 H1 0.8600 . ?
C1 C6 1.390(3) . ?
C1 C2 1.390(3) . ?
C1 C41 1.518(3) . ?
O2 C17 1.232(2) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9300 . ?
N3 C27 1.345(2) . ?
N3 C42 1.458(2) . ?
N3 H3A 0.8600 . ?
O3 C15 1.248(2) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
O4 C37 1.341(2) . ?
O4 C38 1.455(2) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
O5 C37 1.230(2) . ?
C6 H6 0.9300 . ?
O6 C35 1.249(2) . ?
C7 N2 1.347(2) . ?
C7 C16 1.437(3) . ?
N2 C9 1.395(3) . ?
N2 H2A 0.8600 . ?
C9 C14 1.393(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 C20 1.513(3) . ?
C13 C14 1.399(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.478(3) . ?
C15 C16 1.446(3) . ?
C16 C17 1.463(3) . ?
C18 C19 1.497(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.387(3) . ?
C21 C26 1.396(3) . ?
C21 C42 1.517(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N4 1.347(2) . ?
C27 C36 1.435(3) . ?
N4 C29 1.393(2) . ?
N4 H4A 0.8600 . ?
C29 C34 1.393(3) . ?
C29 C30 1.402(3) . ?
C30 C31 1.379(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.402(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(3) . ?
C32 C40 1.515(3) . ?
C33 C34 1.401(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.475(3) . ?
C35 C36 1.445(3) . ?
C36 C37 1.471(3) . ?
C38 C39 1.506(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 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
C17 O1 C18 116.16(15) . . ?
C7 N1 C41 125.99(17) . . ?
C7 N1 H1 117.0 . . ?
C41 N1 H1 117.0 . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 C41 118.98(19) . . ?
C2 C1 C41 122.44(19) . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C27 N3 C42 125.59(16) . . ?
C27 N3 H3A 117.2 . . ?
C42 N3 H3A 117.2 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C37 O4 C38 116.79(15) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.5(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N1 C7 N2 118.10(17) . . ?
N1 C7 C16 121.14(17) . . ?
N2 C7 C16 120.76(17) . . ?
C7 N2 C9 123.19(16) . . ?
C7 N2 H2A 118.4 . . ?
C9 N2 H2A 118.4 . . ?
C14 C9 N2 119.29(17) . . ?
C14 C9 C10 120.05(18) . . ?
N2 C9 C10 120.66(17) . . ?
C11 C10 C9 119.28(19) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.93(19) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 117.76(19) . . ?
C13 C12 C20 120.88(19) . . ?
C11 C12 C20 121.36(19) . . ?
C12 C13 C14 121.94(19) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 119.03(18) . . ?
C9 C14 C15 120.70(18) . . ?
C13 C14 C15 120.25(17) . . ?
O3 C15 C16 124.92(18) . . ?
O3 C15 C14 118.11(17) . . ?
C16 C15 C14 116.96(16) . . ?
C7 C16 C15 119.09(17) . . ?
C7 C16 C17 118.24(17) . . ?
C15 C16 C17 122.61(17) . . ?
O2 C17 O1 120.12(18) . . ?
O2 C17 C16 125.56(18) . . ?
O1 C17 C16 114.31(17) . . ?
O1 C18 C19 106.91(17) . . ?
O1 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O1 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 C42 122.57(18) . . ?
C26 C21 C42 118.95(18) . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
N3 C27 N4 117.87(17) . . ?
N3 C27 C36 121.51(17) . . ?
N4 C27 C36 120.62(17) . . ?
C27 N4 C29 123.29(16) . . ?
C27 N4 H4A 118.4 . . ?
C29 N4 H4A 118.4 . . ?
C34 C29 N4 119.24(17) . . ?
C34 C29 C30 120.10(18) . . ?
N4 C29 C30 120.65(17) . . ?
C31 C30 C29 119.08(19) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 122.1(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 117.84(19) . . ?
C33 C32 C40 120.8(2) . . ?
C31 C32 C40 121.3(2) . . ?
C32 C33 C34 121.74(19) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C33 119.14(18) . . ?
C29 C34 C35 120.63(17) . . ?
C33 C34 C35 120.23(17) . . ?
O6 C35 C36 125.02(18) . . ?
O6 C35 C34 117.90(17) . . ?
C36 C35 C34 117.08(16) . . ?
C27 C36 C35 119.10(17) . . ?
C27 C36 C37 118.42(17) . . ?
C35 C36 C37 122.40(17) . . ?
O5 C37 O4 120.89(17) . . ?
O5 C37 C36 125.62(18) . . ?
O4 C37 C36 113.49(17) . . ?
O4 C38 C39 106.18(17) . . ?
O4 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O4 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C1 114.78(17) . . ?
N1 C41 H41A 108.6 . . ?
C1 C41 H41A 108.6 . . ?
N1 C41 H41B 108.6 . . ?
C1 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
N3 C42 C21 114.14(16) . . ?
N3 C42 H42A 108.7 . . ?
C21 C42 H42A 108.7 . . ?
N3 C42 H42B 108.7 . . ?
C21 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?

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
C6 C1 C2 C3 0.0(3) . . . . ?
C41 C1 C2 C3 178.4(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C41 C1 C6 C5 -178.2(2) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C41 N1 C7 N2 4.0(3) . . . . ?
C41 N1 C7 C16 -176.21(18) . . . . ?
N1 C7 N2 C9 179.26(18) . . . . ?
C16 C7 N2 C9 -0.5(3) . . . . ?
C7 N2 C9 C14 0.9(3) . . . . ?
C7 N2 C9 C10 -179.61(18) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
N2 C9 C10 C11 180.0(2) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C10 C11 C12 C20 -180.0(2) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C20 C12 C13 C14 -179.7(2) . . . . ?
N2 C9 C14 C13 -179.66(18) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
N2 C9 C14 C15 -0.6(3) . . . . ?
C10 C9 C14 C15 179.92(18) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C12 C13 C14 C15 -179.69(18) . . . . ?
C9 C14 C15 O3 179.00(18) . . . . ?
C13 C14 C15 O3 -1.9(3) . . . . ?
C9 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C15 C16 178.97(17) . . . . ?
N1 C7 C16 C15 -179.98(18) . . . . ?
N2 C7 C16 C15 -0.2(3) . . . . ?
N1 C7 C16 C17 2.5(3) . . . . ?
N2 C7 C16 C17 -177.71(17) . . . . ?
O3 C15 C16 C7 -178.53(18) . . . . ?
C14 C15 C16 C7 0.5(3) . . . . ?
O3 C15 C16 C17 -1.2(3) . . . . ?
C14 C15 C16 C17 177.86(17) . . . . ?
C18 O1 C17 O2 7.6(3) . . . . ?
C18 O1 C17 C16 -173.43(16) . . . . ?
C7 C16 C17 O2 6.6(3) . . . . ?
C15 C16 C17 O2 -170.76(19) . . . . ?
C7 C16 C17 O1 -172.27(16) . . . . ?
C15 C16 C17 O1 10.3(3) . . . . ?
C17 O1 C18 C19 177.34(18) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C42 C21 C22 C23 -177.8(2) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C42 C21 C26 C25 177.97(19) . . . . ?
C42 N3 C27 N4 -9.3(3) . . . . ?
C42 N3 C27 C36 171.28(17) . . . . ?
N3 C27 N4 C29 -177.57(17) . . . . ?
C36 C27 N4 C29 1.9(3) . . . . ?
C27 N4 C29 C34 -1.3(3) . . . . ?
C27 N4 C29 C30 179.42(18) . . . . ?
C34 C29 C30 C31 1.4(3) . . . . ?
N4 C29 C30 C31 -179.39(19) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C30 C31 C32 C40 179.6(2) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C40 C32 C33 C34 -179.6(2) . . . . ?
N4 C29 C34 C33 179.42(18) . . . . ?
C30 C29 C34 C33 -1.3(3) . . . . ?
N4 C29 C34 C35 -0.3(3) . . . . ?
C30 C29 C34 C35 178.95(18) . . . . ?
C32 C33 C34 C29 0.3(3) . . . . ?
C32 C33 C34 C35 -179.94(19) . . . . ?
C29 C34 C35 O6 -177.92(18) . . . . ?
C33 C34 C35 O6 2.4(3) . . . . ?
C29 C34 C35 C36 1.3(3) . . . . ?
C33 C34 C35 C36 -178.41(18) . . . . ?
N3 C27 C36 C35 178.69(17) . . . . ?
N4 C27 C36 C35 -0.7(3) . . . . ?
N3 C27 C36 C37 -4.3(3) . . . . ?
N4 C27 C36 C37 176.28(16) . . . . ?
O6 C35 C36 C27 178.36(18) . . . . ?
C34 C35 C36 C27 -0.8(3) . . . . ?
O6 C35 C36 C37 1.5(3) . . . . ?
C34 C35 C36 C37 -177.67(17) . . . . ?
C38 O4 C37 O5 -7.5(3) . . . . ?
C38 O4 C37 C36 172.56(16) . . . . ?
C27 C36 C37 O5 -3.8(3) . . . . ?
C35 C36 C37 O5 173.08(19) . . . . ?
C27 C36 C37 O4 176.15(16) . . . . ?
C35 C36 C37 O4 -7.0(3) . . . . ?
C37 O4 C38 C39 -174.97(17) . . . . ?
C7 N1 C41 C1 80.8(2) . . . . ?
C6 C1 C41 N1 176.51(19) . . . . ?
C2 C1 C41 N1 -1.9(3) . . . . ?
C27 N3 C42 C21 -75.2(2) . . . . ?
C22 C21 C42 N3 -3.5(3) . . . . ?
C26 C21 C42 N3 178.28(17) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_KRB05_20190301_0m
_database_code_depnum_ccdc_archive 'CCDC 1964343'
loop_
_audit_author_name
_audit_author_address
'Raveendr Babu Kaki'
;xian jiaotong university
China
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H60 N2 O8 P2'
_chemical_formula_sum            'C63 H60 N2 O8 P2'
_chemical_formula_weight         1035.07

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   33.89(2)
_cell_length_b                   9.680(7)
_cell_length_c                   18.339(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.521(9)
_cell_angle_gamma                90
_cell_volume                     5430(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5338
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.01

_exptl_crystal_description       lump
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   0.969
_exptl_transmission_factor_max   0.971
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.971
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23899
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.332
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5728
_reflns_number_gt                3717
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1258P)²+4.6773P] 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_number_reflns         5728
_refine_ls_number_parameters     341
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2210
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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
O4 O 0.04032(15) 1.6702(11) 0.3095(5) 0.229(4) Uani 1 1 d . . . . .
C31 C 0.000000 1.5980(13) 0.250000 0.316(15) Uani 1 2 d S T P . .
H31A H -0.009582 1.537903 0.281578 0.379 Uiso 0.5 1 calc R U P . .
H31B H 0.009583 1.537913 0.218419 0.379 Uiso 0.5 1 calc R U P . .
C32 C 0.0206(5) 1.7780(19) 0.2880(8) 0.307(10) Uani 1 1 d . . . . .
H32A H 0.040214 1.845152 0.281946 0.369 Uiso 1 1 calc R U . . .
H32B H 0.013700 1.810357 0.331206 0.369 Uiso 1 1 calc R U . . .
P1 P 0.15380(2) 1.00607(8) 0.48457(4) 0.0398(2) Uani 1 1 d . . . . .
N1 N 0.09472(8) 0.7044(3) 0.54223(17) 0.0542(7) Uani 1 1 d . . . . .
C23 C 0.09888(10) 0.5714(3) 0.57571(18) 0.0471(7) Uani 1 1 d . . . . .
C25 C 0.13629(11) 0.3650(3) 0.6416(2) 0.0566(8) Uani 1 1 d . . . . .
H25 H 0.162460 0.316897 0.667100 0.068 Uiso 1 1 calc R U . . .
C20 C 0.09824(12) 0.3015(3) 0.6333(2) 0.0569(8) Uani 1 1 d . . . . .
C24 C 0.13737(11) 0.4970(3) 0.6136(2) 0.0524(8) Uani 1 1 d . . . . .
H24 H 0.163813 0.535681 0.620234 0.063 Uiso 1 1 calc R U . . .
C21 C 0.06043(13) 0.3777(4) 0.5966(2) 0.0709(10) Uani 1 1 d . . . . .
H21 H 0.034066 0.338885 0.590466 0.085 Uiso 1 1 calc R U . . .
C22 C 0.06059(11) 0.5098(4) 0.5688(2) 0.0642(9) Uani 1 1 d . . . . .
H22 H 0.034444 0.558467 0.544946 0.077 Uiso 1 1 calc R U . . .
C19 C 0.09763(16) 0.1558(4) 0.6620(3) 0.0814(12) Uani 1 1 d . . . . .
H19A H 0.071249 0.141148 0.668268 0.122 Uiso 1 1 calc R U . . .
H19B H 0.122450 0.141837 0.712954 0.122 Uiso 1 1 calc R U . . .
H19C H 0.098818 0.091731 0.623043 0.122 Uiso 1 1 calc R U . . .
C7 C 0.19540(9) 1.0815(3) 0.57546(17) 0.0437(6) Uani 1 1 d . . . . .
C1 C 0.13519(9) 1.1469(3) 0.41266(18) 0.0454(7) Uani 1 1 d . . . . .
C12 C 0.20172(11) 1.0307(3) 0.65022(18) 0.0507(7) Uani 1 1 d . . . . .
H12 H 0.183098 0.963525 0.654102 0.061 Uiso 1 1 calc R U . . .
C8 C 0.22333(12) 1.1842(4) 0.5725(2) 0.0612(9) Uani 1 1 d . . . . .
H8 H 0.219113 1.220740 0.522779 0.073 Uiso 1 1 calc R U . . .
C2 C 0.12685(11) 1.1242(4) 0.33313(19) 0.0578(8) Uani 1 1 d . . . . .
H2 H 0.129465 1.035435 0.316267 0.069 Uiso 1 1 calc R U . . .
C11 C 0.23620(13) 1.0810(4) 0.7197(2) 0.0643(9) Uani 1 1 d . . . . .
H11 H 0.240646 1.046387 0.769936 0.077 Uiso 1 1 calc R U . . .
C6 C 0.13056(12) 1.2792(4) 0.4360(2) 0.0623(9) Uani 1 1 d . . . . .
H6 H 0.135649 1.296405 0.489204 0.075 Uiso 1 1 calc R U . . .
C9 C 0.25705(13) 1.2330(4) 0.6417(2) 0.0757(11) Uani 1 1 d . . . . .
H9 H 0.275431 1.301690 0.638562 0.091 Uiso 1 1 calc R U . . .
C3 C 0.11464(13) 1.2317(5) 0.2782(2) 0.0745(11) Uani 1 1 d . . . . .
H3 H 0.109222 1.215160 0.224705 0.089 Uiso 1 1 calc R U . . .
C10 C 0.26349(14) 1.1804(4) 0.7149(2) 0.0732(11) Uani 1 1 d . . . . .
H10 H 0.286550 1.212382 0.761698 0.088 Uiso 1 1 calc R U . . .
C4 C 0.11057(14) 1.3615(5) 0.3023(3) 0.0809(12) Uani 1 1 d . . . . .
H4 H 0.102421 1.433966 0.265361 0.097 Uiso 1 1 calc R U . . .
C5 C 0.11847(14) 1.3856(4) 0.3811(3) 0.0804(12) Uani 1 1 d . . . . .
H5 H 0.115638 1.474541 0.397427 0.097 Uiso 1 1 calc R U . . .
C13 C 0.18139(9) 0.8926(3) 0.44354(17) 0.0440(7) Uani 1 1 d . . . . .
C18 C 0.15909(13) 0.7803(3) 0.3965(2) 0.0582(8) Uani 1 1 d . . . . .
H18 H 0.130879 0.759638 0.389549 0.070 Uiso 1 1 calc R U . . .
C14 C 0.22347(10) 0.9226(4) 0.45307(19) 0.0520(8) Uani 1 1 d . . . . .
H14 H 0.238635 0.997280 0.484615 0.062 Uiso 1 1 calc R U . . .
C15 C 0.24257(13) 0.8414(4) 0.4156(2) 0.0660(10) Uani 1 1 d . . . . .
H15 H 0.270632 0.861864 0.421696 0.079 Uiso 1 1 calc R U . . .
C16 C 0.22075(16) 0.7311(4) 0.3697(3) 0.0749(12) Uani 1 1 d . . . . .
H16 H 0.234005 0.676997 0.344578 0.090 Uiso 1 1 calc R U . . .
C17 C 0.17939(15) 0.6995(4) 0.3602(2) 0.0718(11) Uani 1 1 d . . . . .
H17 H 0.164872 0.623415 0.329315 0.086 Uiso 1 1 calc R U . . .
O3 O 0.16566(6) 0.7558(2) 0.57164(13) 0.0493(5) Uani 1 1 d . . . . .
O2 O 0.03720(7) 0.8956(3) 0.46620(18) 0.0747(8) Uani 1 1 d . . . . .
O1 O 0.06096(8) 1.0929(3) 0.43772(18) 0.0753(8) Uani 1 1 d . . . . .
C26 C 0.12660(9) 0.7879(3) 0.53992(18) 0.0437(7) Uani 1 1 d . . . . .
C28 C 0.06751(10) 0.9637(3) 0.4663(2) 0.0519(8) Uani 1 1 d . . . . .
C27 C 0.11223(9) 0.9178(3) 0.49711(18) 0.0437(7) Uani 1 1 d . . . . .
C29 C 0.01578(14) 1.1421(5) 0.4014(4) 0.1000(16) Uani 1 1 d . U . . .
H29A H -0.002445 1.078675 0.359473 0.120 Uiso 1 1 calc R U . . .
H29B H 0.004753 1.146552 0.442152 0.120 Uiso 1 1 calc R U . . .
C30 C 0.0142(2) 1.2779(7) 0.3672(4) 0.136(2) Uani 1 1 d . U . . .
H30A H 0.033001 1.339540 0.408569 0.204 Uiso 1 1 calc R U . . .
H30B H -0.015256 1.312162 0.345221 0.204 Uiso 1 1 calc R U . . .
H30C H 0.023758 1.272097 0.325036 0.204 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
O4 C32 1.210(16) . ?
O4 C31 1.504(9) . ?
C31 C32 1.895(19) . ?
C31 C32 1.895(19) 2 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C32 1.49(3) 2 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
P1 C27 1.745(3) . ?
P1 C13 1.804(3) . ?
P1 C7 1.809(3) . ?
P1 C1 1.811(3) . ?
N1 C26 1.365(4) . ?
N1 C23 1.407(4) . ?
C23 C22 1.384(4) . ?
C23 C24 1.387(4) . ?
C25 C20 1.377(5) . ?
C25 C24 1.383(5) . ?
C25 H25 0.9300 . ?
C20 C21 1.377(5) . ?
C20 C19 1.508(5) . ?
C24 H24 0.9300 . ?
C21 C22 1.377(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C7 C12 1.383(4) . ?
C7 C8 1.390(4) . ?
C1 C2 1.379(4) . ?
C1 C6 1.380(5) . ?
C12 C11 1.394(5) . ?
C12 H12 0.9300 . ?
C8 C9 1.374(5) . ?
C8 H8 0.9300 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C11 C10 1.363(6) . ?
C11 H11 0.9300 . ?
C6 C5 1.374(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.362(6) . ?
C9 H9 0.9300 . ?
C3 C4 1.359(6) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C13 C14 1.391(4) . ?
C13 C18 1.391(5) . ?
C18 C17 1.387(5) . ?
C18 H18 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O3 C26 1.235(4) . ?
O2 C28 1.220(4) . ?
O1 C28 1.337(4) . ?
O1 C29 1.462(5) . ?
C26 C27 1.451(4) . ?
C28 C27 1.441(4) . ?
C29 C30 1.447(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
C32 O4 C31 87.8(8) . . ?
O4 C31 O4 124.6(12) . 2 ?
O4 C31 C32 39.7(5) . . ?
O4 C31 C32 85.1(9) 2 . ?
O4 C31 C32 85.1(9) . 2 ?
O4 C31 C32 39.7(5) 2 2 ?
C32 C31 C32 46.2(9) . 2 ?
O4 C31 H31A 106.2 . . ?
O4 C31 H31A 106.2 2 . ?
C32 C31 H31A 119.8 . . ?
C32 C31 H31A 127.3 2 . ?
O4 C31 H31B 106.2 . . ?
O4 C31 H31B 106.2 2 . ?
C32 C31 H31B 127.3 . . ?
C32 C31 H31B 119.8 2 . ?
H31A C31 H31B 106.4 . . ?
O4 C32 C32 118.0(8) . 2 ?
O4 C32 C31 52.5(7) . . ?
C32 C32 C31 66.9(5) 2 . ?
O4 C32 H32A 107.8 . . ?
C32 C32 H32A 107.8 2 . ?
C31 C32 H32A 137.5 . . ?
O4 C32 H32B 107.8 . . ?
C32 C32 H32B 107.8 2 . ?
C31 C32 H32B 114.7 . . ?
H32A C32 H32B 107.1 . . ?
C27 P1 C13 110.50(15) . . ?
C27 P1 C7 115.40(15) . . ?
C13 P1 C7 106.95(15) . . ?
C27 P1 C1 114.63(14) . . ?
C13 P1 C1 103.60(14) . . ?
C7 P1 C1 104.82(14) . . ?
C26 N1 C23 128.6(3) . . ?
C22 C23 C24 117.7(3) . . ?
C22 C23 N1 116.2(3) . . ?
C24 C23 N1 126.2(3) . . ?
C20 C25 C24 123.0(3) . . ?
C20 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C20 C21 116.4(3) . . ?
C25 C20 C19 122.1(3) . . ?
C21 C20 C19 121.4(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 P1 119.7(2) . . ?
C8 C7 P1 121.8(2) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 P1 119.9(2) . . ?
C6 C1 P1 121.5(2) . . ?
C7 C12 C11 119.5(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 P1 120.6(2) . . ?
C18 C13 P1 119.6(2) . . ?
C17 C18 C13 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C28 O1 C29 116.6(3) . . ?
O3 C26 N1 122.6(3) . . ?
O3 C26 C27 121.0(3) . . ?
N1 C26 C27 116.4(3) . . ?
O2 C28 O1 120.5(3) . . ?
O2 C28 C27 125.2(3) . . ?
O1 C28 C27 114.3(3) . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 P1 124.7(2) . . ?
C26 C27 P1 113.2(2) . . ?
C30 C29 O1 109.2(4) . . ?
C30 C29 H29A 109.8 . . ?
O1 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
O1 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C32 O4 C31 O4 6.1(9) . . . 2 ?
C32 O4 C31 C32 10.0(15) . . . 2 ?
C31 O4 C32 C32 -14(2) . . . 2 ?
O4 C31 C32 O4 -175.0(8) 2 . . . ?
C32 C31 C32 O4 -166(2) 2 . . . ?
O4 C31 C32 C32 166(2) . . . 2 ?
O4 C31 C32 C32 -8.8(13) 2 . . 2 ?
C26 N1 C23 C22 -179.5(3) . . . . ?
C26 N1 C23 C24 -0.4(5) . . . . ?
C24 C25 C20 C21 -1.3(5) . . . . ?
C24 C25 C20 C19 178.1(3) . . . . ?
C20 C25 C24 C23 0.4(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
N1 C23 C24 C25 -178.0(3) . . . . ?
C25 C20 C21 C22 0.7(6) . . . . ?
C19 C20 C21 C22 -178.7(4) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C24 C23 C22 C21 -1.7(5) . . . . ?
N1 C23 C22 C21 177.5(4) . . . . ?
C27 P1 C7 C12 21.8(3) . . . . ?
C13 P1 C7 C12 -101.5(3) . . . . ?
C1 P1 C7 C12 148.9(2) . . . . ?
C27 P1 C7 C8 -162.2(3) . . . . ?
C13 P1 C7 C8 74.5(3) . . . . ?
C1 P1 C7 C8 -35.1(3) . . . . ?
C27 P1 C1 C2 -93.2(3) . . . . ?
C13 P1 C1 C2 27.3(3) . . . . ?
C7 P1 C1 C2 139.2(3) . . . . ?
C27 P1 C1 C6 89.2(3) . . . . ?
C13 P1 C1 C6 -150.3(3) . . . . ?
C7 P1 C1 C6 -38.4(3) . . . . ?
C8 C7 C12 C11 -1.6(5) . . . . ?
P1 C7 C12 C11 174.6(2) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
P1 C7 C8 C9 -174.7(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
P1 C1 C2 C3 -176.9(3) . . . . ?
C7 C12 C11 C10 0.6(5) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
P1 C1 C6 C5 176.8(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C12 C11 C10 C9 0.7(6) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C1 C6 C5 C4 0.5(6) . . . . ?
C27 P1 C13 C14 -158.4(2) . . . . ?
C7 P1 C13 C14 -32.1(3) . . . . ?
C1 P1 C13 C14 78.4(3) . . . . ?
C27 P1 C13 C18 26.7(3) . . . . ?
C7 P1 C13 C18 153.1(2) . . . . ?
C1 P1 C13 C18 -96.5(3) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
P1 C13 C18 C17 175.2(3) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
P1 C13 C14 C15 -174.5(2) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C13 C18 C17 C16 -0.9(5) . . . . ?
C23 N1 C26 O3 -2.7(5) . . . . ?
C23 N1 C26 C27 176.7(3) . . . . ?
C29 O1 C28 O2 -4.6(6) . . . . ?
C29 O1 C28 C27 176.6(4) . . . . ?
O2 C28 C27 C26 -6.9(5) . . . . ?
O1 C28 C27 C26 171.9(3) . . . . ?
O2 C28 C27 P1 170.7(3) . . . . ?
O1 C28 C27 P1 -10.5(4) . . . . ?
O3 C26 C27 C28 -173.9(3) . . . . ?
N1 C26 C27 C28 6.6(4) . . . . ?
O3 C26 C27 P1 8.2(4) . . . . ?
N1 C26 C27 P1 -171.2(2) . . . . ?
C13 P1 C27 C28 -127.8(3) . . . . ?
C7 P1 C27 C28 110.8(3) . . . . ?
C1 P1 C27 C28 -11.2(3) . . . . ?
C13 P1 C27 C26 50.0(3) . . . . ?
C7 P1 C27 C26 -71.4(3) . . . . ?
C1 P1 C27 C26 166.6(2) . . . . ?
C28 O1 C29 C30 -174.7(5) . . . . ?

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_Hexin_20190505_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1969290'
loop_
_audit_author_name
_audit_author_address
'Raveendr Babu Kaki'
;xian jiaotong university
China
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H15 N O2 S'
_chemical_formula_weight         249.32

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.037(7)
_cell_length_b                   5.654(3)
_cell_length_c                   16.695(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.037(5)
_cell_angle_gamma                90
_cell_volume                     1275.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4686
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.43

_exptl_crystal_description       lump
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   0.948
_exptl_transmission_factor_max   0.953
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.243
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.953
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12841
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.507
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2630
_reflns_number_gt                2123
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0595P)²+0.4584P] 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_number_reflns         2630
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
S1 S 0.40398(3) 0.80956(9) 0.23341(3) 0.04819(17) Uani 1 1 d . . . . .
C1 C 0.35662(14) 1.0537(4) 0.15608(16) 0.0613(6) Uani 1 1 d . . . . .
H1A H 0.384354 1.201693 0.186045 0.074 Uiso 1 1 calc R U . . .
H1B H 0.374521 1.034135 0.107285 0.074 Uiso 1 1 calc R U . . .
N1 N 0.21908(10) 0.9107(3) 0.17529(11) 0.0470(4) Uani 1 1 d . . . . .
O1 O 0.31586(8) 0.3027(2) 0.39163(9) 0.0483(3) Uani 1 1 d . . . . .
C2 C 0.24970(15) 1.0559(5) 0.12244(17) 0.0765(8) Uani 1 1 d . . . . .
H2A H 0.227418 1.216796 0.122702 0.092 Uiso 1 1 calc R U . . .
H2B H 0.219464 0.999563 0.061372 0.092 Uiso 1 1 calc R U . . .
O2 O 0.43596(9) 0.4499(3) 0.35945(9) 0.0563(4) Uani 1 1 d . . . . .
C3 C 0.28915(11) 0.7622(3) 0.23403(11) 0.0390(4) Uani 1 1 d . . . . .
C4 C 0.27244(12) 0.6000(3) 0.28601(12) 0.0428(4) Uani 1 1 d . . . . .
H4 H 0.208957 0.584832 0.281825 0.051 Uiso 1 1 calc R U . . .
C5 C 0.35005(12) 0.4511(3) 0.34725(12) 0.0423(4) Uani 1 1 d . . . . .
C6 C 0.38782(14) 0.1388(4) 0.45240(13) 0.0525(5) Uani 1 1 d . . . . .
H6A H 0.439430 0.224319 0.500956 0.063 Uiso 1 1 calc R U . . .
H6B H 0.418119 0.048713 0.421443 0.063 Uiso 1 1 calc R U . . .
C7 C 0.33481(16) -0.0238(4) 0.48793(15) 0.0597(5) Uani 1 1 d . . . . .
H7A H 0.381053 -0.134618 0.528526 0.090 Uiso 1 1 calc R U . . .
H7B H 0.305324 0.066951 0.518605 0.090 Uiso 1 1 calc R U . . .
H7C H 0.284099 -0.107952 0.439410 0.090 Uiso 1 1 calc R U . . .
C8 C 0.11665(11) 0.8958(3) 0.15681(11) 0.0390(4) Uani 1 1 d . . . . .
C9 C 0.07501(14) 1.0741(4) 0.18517(15) 0.0540(5) Uani 1 1 d . . . . .
H9 H 0.113576 1.200528 0.217609 0.065 Uiso 1 1 calc R U . . .
C10 C -0.02521(14) 1.0645(4) 0.16511(16) 0.0583(5) Uani 1 1 d . . . . .
H10 H -0.053641 1.185776 0.183665 0.070 Uiso 1 1 calc R U . . .
C11 C -0.08217(13) 0.8768(4) 0.11805(12) 0.0506(5) Uani 1 1 d . . . . .
H11 H -0.149099 0.871173 0.104438 0.061 Uiso 1 1 calc R U . . .
C12 C -0.03996(14) 0.6980(4) 0.09128(13) 0.0560(5) Uani 1 1 d . . . . .
H12 H -0.078302 0.569771 0.060204 0.067 Uiso 1 1 calc R U . . .
C13 C 0.05956(13) 0.7063(4) 0.11006(13) 0.0511(5) Uani 1 1 d . . . . .
H13 H 0.087619 0.584823 0.091240 0.061 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
S1 C3 1.7519(18) . ?
S1 C1 1.809(2) . ?
C1 C2 1.452(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 C3 1.367(2) . ?
N1 C2 1.422(3) . ?
N1 C8 1.434(2) . ?
O1 C5 1.361(2) . ?
O1 C6 1.448(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O2 C5 1.216(2) . ?
C3 C4 1.360(3) . ?
C4 C5 1.438(2) . ?
C4 H4 0.9300 . ?
C6 C7 1.499(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.376(3) . ?
C8 C13 1.381(3) . ?
C9 C10 1.394(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

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
C3 S1 C1 92.33(8) . . ?
C2 C1 S1 107.74(14) . . ?
C2 C1 H1A 110.2 . . ?
S1 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
S1 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C3 N1 C2 116.25(15) . . ?
C3 N1 C8 122.35(14) . . ?
C2 N1 C8 120.66(15) . . ?
C5 O1 C6 115.57(14) . . ?
N1 C2 C1 111.12(17) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 N1 124.87(15) . . ?
C4 C3 S1 124.45(13) . . ?
N1 C3 S1 110.67(13) . . ?
C3 C4 C5 121.93(15) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
O2 C5 O1 122.19(16) . . ?
O2 C5 C4 126.38(17) . . ?
O1 C5 C4 111.43(14) . . ?
O1 C6 C7 107.84(16) . . ?
O1 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
O1 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.95(16) . . ?
C9 C8 N1 119.42(17) . . ?
C13 C8 N1 120.62(16) . . ?
C8 C9 C10 119.76(19) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.28(18) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.70(17) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.64(19) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.66(18) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?

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
C3 S1 C1 C2 -10.5(2) . . . . ?
C3 N1 C2 C1 -12.8(3) . . . . ?
C8 N1 C2 C1 176.9(2) . . . . ?
S1 C1 C2 N1 14.5(3) . . . . ?
C2 N1 C3 C4 -175.7(2) . . . . ?
C8 N1 C3 C4 -5.5(3) . . . . ?
C2 N1 C3 S1 4.4(2) . . . . ?
C8 N1 C3 S1 174.58(14) . . . . ?
C1 S1 C3 C4 -176.14(18) . . . . ?
C1 S1 C3 N1 3.79(15) . . . . ?
N1 C3 C4 C5 -179.24(17) . . . . ?
S1 C3 C4 C5 0.7(3) . . . . ?
C6 O1 C5 O2 -1.7(3) . . . . ?
C6 O1 C5 C4 177.62(16) . . . . ?
C3 C4 C5 O2 -0.5(3) . . . . ?
C3 C4 C5 O1 -179.79(17) . . . . ?
C5 O1 C6 C7 -174.62(16) . . . . ?
C3 N1 C8 C9 111.0(2) . . . . ?
C2 N1 C8 C9 -79.2(3) . . . . ?
C3 N1 C8 C13 -69.8(2) . . . . ?
C2 N1 C8 C13 100.0(3) . . . . ?
C13 C8 C9 C10 -1.2(3) . . . . ?
N1 C8 C9 C10 178.05(18) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
N1 C8 C13 C12 -178.64(17) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.043

