# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_MEGA1_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1884946'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR-National Chemical Laboratory
India
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-05-16 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         'C21 H22 O4 S'
_chemical_formula_sum            'C21 H22 O4 S'
_chemical_formula_weight         370.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.5793(3)
_cell_length_b                   15.2528(5)
_cell_length_c                   15.4509(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1786.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9158
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      30.47

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            56231
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5451
_reflns_number_gt                5115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_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)+(0.0510P)²+0.1914P] 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 2148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration RMAD
_refine_ls_number_reflns         5451
_refine_ls_number_parameters     283
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.107
_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
C1 C 0.9465(2) 0.13849(9) 0.17766(9) 0.0213(3) Uani 1 1 d . . . A 1
C2 C 0.8312(2) 0.13546(10) 0.25989(10) 0.0247(3) Uani 1 1 d . . . A 1
H2A H 0.8360 0.1929 0.2897 0.030 Uiso 1 1 calc R U . A 1
H2B H 0.7070 0.1239 0.2437 0.030 Uiso 1 1 calc R U . A 1
C3 C 0.8949(2) 0.06526(10) 0.31939(10) 0.0223(3) Uani 1 1 d . . . A 1
C4 C 0.9754(2) -0.01121(9) 0.28196(10) 0.0226(3) Uani 1 1 d . . . A 1
C5 C 1.0102(2) -0.02537(9) 0.19806(10) 0.0223(3) Uani 1 1 d . . . A 1
C6 C 0.9471(2) 0.04488(9) 0.13539(9) 0.0202(3) Uani 1 1 d . . . A 1
H6 H 0.8221 0.0306 0.1202 0.024 Uiso 1 1 calc R U . A 1
C7 C 1.0484(2) 0.05269(9) 0.05086(10) 0.0213(3) Uani 1 1 d . . . A 1
H7 H 1.1714 0.0728 0.0634 0.026 Uiso 1 1 calc R U . A 1
C8 C 0.96040(19) 0.11784(10) -0.01009(9) 0.0215(3) Uani 1 1 d . . . A 1
H8 H 0.8344 0.0995 -0.0166 0.026 Uiso 1 1 calc R U . A 1
C9 C 0.9606(2) 0.20979(10) 0.02700(9) 0.0238(3) Uani 1 1 d . . . A 1
H9A H 0.8984 0.2504 -0.0126 0.029 Uiso 1 1 calc R U . A 1
H9B H 1.0832 0.2308 0.0346 0.029 Uiso 1 1 calc R U . A 1
C10 C 0.8660(2) 0.20615(10) 0.11464(10) 0.0240(3) Uani 1 1 d . . . A 1
H10A H 0.7404 0.1914 0.1049 0.029 Uiso 1 1 calc R U . A 1
H10B H 0.8707 0.2649 0.1417 0.029 Uiso 1 1 calc R U . A 1
C11 C 1.0538(2) 0.09610(10) -0.09435(10) 0.0249(3) Uani 1 1 d . . . A 1
H11 H 1.1754 0.1214 -0.0920 0.030 Uiso 1 1 calc R U . A 1
C12 C 1.0682(2) -0.00349(11) -0.08609(10) 0.0274(3) Uani 1 1 d . . . A 1
O13 O 1.05539(16) -0.02732(7) -0.00120(7) 0.0262(2) Uani 1 1 d . . . A 1
C14 C 0.90054(19) 0.05738(10) 0.40718(10) 0.0218(3) Uani 1 1 d . . . A 1
C15 C 0.9844(2) -0.02818(10) 0.42572(10) 0.0231(3) Uani 1 1 d . . . A 1
O16 O 1.02432(15) -0.06865(7) 0.34816(7) 0.0246(2) Uani 1 1 d . . . A 1
O17 O 1.01882(16) -0.06336(8) 0.49394(8) 0.0276(2) Uani 1 1 d . . . A 1
C18 C 1.1330(2) 0.16893(10) 0.20436(11) 0.0263(3) Uani 1 1 d . . . A 1
H18A H 1.1259 0.2274 0.2305 0.039 Uiso 1 1 calc R U . A 1
H18B H 1.2090 0.1712 0.1531 0.039 Uiso 1 1 calc R U . A 1
H18C H 1.1824 0.1275 0.2464 0.039 Uiso 1 1 calc R U . A 1
C19 C 1.1016(2) -0.10634(11) 0.16728(11) 0.0284(3) Uani 1 1 d . . . A 1
H19A H 1.1273 -0.1444 0.2168 0.043 Uiso 1 1 calc R U . A 1
H19B H 1.2121 -0.0902 0.1385 0.043 Uiso 1 1 calc R U . A 1
H19C H 1.0253 -0.1375 0.1264 0.043 Uiso 1 1 calc R U . A 1
C20 C 0.9682(3) 0.12515(12) -0.17815(10) 0.0312(3) Uani 1 1 d . . . A 1
H20A H 0.8445 0.1063 -0.1788 0.047 Uiso 1 1 calc R U . A 1
H20B H 1.0306 0.0987 -0.2272 0.047 Uiso 1 1 calc R U . A 1
H20C H 0.9739 0.1892 -0.1827 0.047 Uiso 1 1 calc R U . A 1
O21 O 1.0875(2) -0.05679(9) -0.14220(9) 0.0381(3) Uani 1 1 d . . . A 1
C22 C 0.851(2) 0.1159(9) 0.4712(8) 0.0208(16) Uani 0.5 1 d D U P A 1
C23 C 0.7542(14) 0.1887(5) 0.4670(6) 0.0466(17) Uani 0.5 1 d D U P A 1
H23 H 0.6943 0.2037 0.4150 0.056 Uiso 0.5 1 calc R U P A 1
C24 C 0.7411(12) 0.2439(6) 0.5418(5) 0.0316(14) Uani 0.5 1 d D U P A 1
H24 H 0.6775 0.2975 0.5451 0.038 Uiso 0.5 1 calc R U P A 1
C25 C 0.835(2) 0.2071(9) 0.6069(9) 0.0286(19) Uani 0.5 1 d D U P A 1
H25 H 0.8446 0.2321 0.6630 0.034 Uiso 0.5 1 calc R U P A 1
S26 S 0.9338(2) 0.10925(13) 0.57703(10) 0.0221(3) Uani 0.5 1 d D U P A 1
C22' C 0.854(2) 0.1207(9) 0.4785(8) 0.0223(18) Uani 0.5 1 d D U P B 2
S26' S 0.7369(3) 0.21114(10) 0.45698(11) 0.0282(3) Uani 0.5 1 d D U P B 2
C24' C 0.7575(14) 0.2463(7) 0.5585(5) 0.0300(16) Uani 0.5 1 d D U P B 2
H24' H 0.7106 0.3006 0.5781 0.036 Uiso 0.5 1 calc R U P B 2
C25' C 0.848(2) 0.1900(8) 0.6111(9) 0.0274(19) Uani 0.5 1 d D . P B 2
H25' H 0.8714 0.2000 0.6707 0.033 Uiso 0.5 1 calc R U P B 2
C23' C 0.9031(9) 0.1137(6) 0.5640(4) 0.0221(14) Uani 0.5 1 d D U P B 2
H23' H 0.9645 0.0653 0.5883 0.026 Uiso 0.5 1 calc R U P B 2


_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 1.543(2) . ?
C1 C18 1.544(2) . ?
C1 C10 1.544(2) . ?
C1 C6 1.5702(19) . ?
C2 C3 1.492(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C14 1.362(2) . ?
C3 C4 1.438(2) . ?
C4 C5 1.341(2) . ?
C4 O16 1.3969(17) . ?
C5 C19 1.494(2) . ?
C5 C6 1.521(2) . ?
C6 C7 1.520(2) . ?
C6 H6 1.0000 . ?
C7 O13 1.4625(17) . ?
C7 C8 1.523(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.515(2) . ?
C8 C11 1.519(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.533(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C20 1.515(2) . ?
C11 C12 1.528(2) . ?
C11 H11 1.0000 . ?
C12 O21 1.197(2) . ?
C12 O13 1.3645(19) . ?
C14 C22 1.384(14) . ?
C14 C15 1.480(2) . ?
C15 O17 1.2112(19) . ?
C15 O16 1.3814(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.334(13) . ?
C22 S26 1.753(11) . ?
C23 C24 1.434(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.353(12) . ?
C24 H24 0.9500 . ?
C25 S26 1.734(12) . ?
C25 H25 0.9500 . ?
C22' C23' 1.376(14) . ?
C22' S26' 1.675(11) . ?
S26' C24' 1.665(8) . ?
C24' C25' 1.367(11) . ?
C24' H24' 0.9500 . ?
C25' C23' 1.435(13) . ?
C25' H25' 0.9500 . ?
C23' H23' 0.9500 . ?

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 C18 107.92(12) . . ?
C2 C1 C10 108.38(12) . . ?
C18 C1 C10 109.22(12) . . ?
C2 C1 C6 108.48(12) . . ?
C18 C1 C6 112.46(12) . . ?
C10 C1 C6 110.27(11) . . ?
C3 C2 C1 110.21(13) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C14 C3 C4 108.41(13) . . ?
C14 C3 C2 133.39(14) . . ?
C4 C3 C2 118.15(13) . . ?
C5 C4 O16 123.69(13) . . ?
C5 C4 C3 127.11(14) . . ?
O16 C4 C3 109.08(13) . . ?
C4 C5 C19 122.17(14) . . ?
C4 C5 C6 116.11(13) . . ?
C19 C5 C6 121.71(13) . . ?
C7 C6 C5 116.31(12) . . ?
C7 C6 C1 106.72(11) . . ?
C5 C6 C1 112.12(12) . . ?
C7 C6 H6 107.1 . . ?
C5 C6 H6 107.1 . . ?
C1 C6 H6 107.1 . . ?
O13 C7 C6 115.18(11) . . ?
O13 C7 C8 102.71(11) . . ?
C6 C7 C8 111.16(12) . . ?
O13 C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C9 C8 C11 121.73(13) . . ?
C9 C8 C7 111.70(12) . . ?
C11 C8 C7 100.57(12) . . ?
C9 C8 H8 107.3 . . ?
C11 C8 H8 107.3 . . ?
C7 C8 H8 107.3 . . ?
C8 C9 C10 107.46(12) . . ?
C8 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 C1 113.35(13) . . ?
C9 C10 H10A 108.9 . . ?
C1 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C20 C11 C8 118.00(13) . . ?
C20 C11 C12 113.13(14) . . ?
C8 C11 C12 100.29(12) . . ?
C20 C11 H11 108.3 . . ?
C8 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
O21 C12 O13 121.59(15) . . ?
O21 C12 C11 128.54(16) . . ?
O13 C12 C11 109.88(13) . . ?
C12 O13 C7 108.00(12) . . ?
C3 C14 C22 130.3(4) . . ?
C3 C14 C15 106.49(14) . . ?
C22 C14 C15 123.1(4) . . ?
O17 C15 O16 120.66(14) . . ?
O17 C15 C14 130.66(15) . . ?
O16 C15 C14 108.67(13) . . ?
C15 O16 C4 107.27(11) . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 C14 130.6(9) . . ?
C23 C22 S26 106.9(9) . . ?
C14 C22 S26 122.2(7) . . ?
C22 C23 C24 119.1(9) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 108.7(9) . . ?
C25 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
C24 C25 S26 112.7(10) . . ?
C24 C25 H25 123.6 . . ?
S26 C25 H25 123.6 . . ?
C25 S26 C22 92.5(6) . . ?
C23' C22' S26' 113.4(8) . . ?
C24' S26' C22' 91.7(6) . . ?
C25' C24' S26' 113.8(9) . . ?
C25' C24' H24' 123.1 . . ?
S26' C24' H24' 123.1 . . ?
C24' C25' C23' 110.7(10) . . ?
C24' C25' H25' 124.6 . . ?
C23' C25' H25' 124.6 . . ?
C22' C23' C25' 110.3(9) . . ?
C22' C23' H23' 124.9 . . ?
C25' C23' H23' 124.9 . . ?

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
C18 C1 C2 C3 -66.80(16) . . . . ?
C10 C1 C2 C3 175.03(13) . . . . ?
C6 C1 C2 C3 55.30(16) . . . . ?
C1 C2 C3 C14 146.32(17) . . . . ?
C1 C2 C3 C4 -30.86(19) . . . . ?
C14 C3 C4 C5 -173.60(16) . . . . ?
C2 C3 C4 C5 4.2(2) . . . . ?
C14 C3 C4 O16 2.55(18) . . . . ?
C2 C3 C4 O16 -179.61(13) . . . . ?
O16 C4 C5 C19 1.7(2) . . . . ?
C3 C4 C5 C19 177.36(15) . . . . ?
O16 C4 C5 C6 -179.74(13) . . . . ?
C3 C4 C5 C6 -4.1(2) . . . . ?
C4 C5 C6 C7 153.91(14) . . . . ?
C19 C5 C6 C7 -27.6(2) . . . . ?
C4 C5 C6 C1 30.72(18) . . . . ?
C19 C5 C6 C1 -150.76(14) . . . . ?
C2 C1 C6 C7 175.18(12) . . . . ?
C18 C1 C6 C7 -65.53(15) . . . . ?
C10 C1 C6 C7 56.64(15) . . . . ?
C2 C1 C6 C5 -56.39(15) . . . . ?
C18 C1 C6 C5 62.90(16) . . . . ?
C10 C1 C6 C5 -174.93(13) . . . . ?
C5 C6 C7 O13 57.36(17) . . . . ?
C1 C6 C7 O13 -176.68(12) . . . . ?
C5 C6 C7 C8 173.65(12) . . . . ?
C1 C6 C7 C8 -60.40(15) . . . . ?
O13 C7 C8 C9 -172.70(12) . . . . ?
C6 C7 C8 C9 63.59(15) . . . . ?
O13 C7 C8 C11 -42.14(14) . . . . ?
C6 C7 C8 C11 -165.86(12) . . . . ?
C11 C8 C9 C10 -176.11(13) . . . . ?
C7 C8 C9 C10 -57.53(16) . . . . ?
C8 C9 C10 C1 55.30(17) . . . . ?
C2 C1 C10 C9 -175.29(13) . . . . ?
C18 C1 C10 C9 67.37(16) . . . . ?
C6 C1 C10 C9 -56.68(17) . . . . ?
C9 C8 C11 C20 -75.03(19) . . . . ?
C7 C8 C11 C20 161.08(14) . . . . ?
C9 C8 C11 C12 161.69(14) . . . . ?
C7 C8 C11 C12 37.80(14) . . . . ?
C20 C11 C12 O21 31.6(3) . . . . ?
C8 C11 C12 O21 158.21(19) . . . . ?
C20 C11 C12 O13 -148.29(14) . . . . ?
C8 C11 C12 O13 -21.68(16) . . . . ?
O21 C12 O13 C7 175.11(16) . . . . ?
C11 C12 O13 C7 -4.99(17) . . . . ?
C6 C7 O13 C12 150.79(13) . . . . ?
C8 C7 O13 C12 29.79(16) . . . . ?
C4 C3 C14 C22 175.0(10) . . . . ?
C2 C3 C14 C22 -2.3(10) . . . . ?
C4 C3 C14 C15 -1.19(17) . . . . ?
C2 C3 C14 C15 -178.57(16) . . . . ?
C3 C14 C15 O17 179.41(17) . . . . ?
C22 C14 C15 O17 2.9(9) . . . . ?
C3 C14 C15 O16 -0.56(16) . . . . ?
C22 C14 C15 O16 -177.1(9) . . . . ?
O17 C15 O16 C4 -177.87(14) . . . . ?
C14 C15 O16 C4 2.11(16) . . . . ?
C5 C4 O16 C15 173.45(15) . . . . ?
C3 C4 O16 C15 -2.85(16) . . . . ?
C3 C14 C22 C23 15(2) . . . . ?
C15 C14 C22 C23 -169.4(13) . . . . ?
C3 C14 C22 S26 -158.4(6) . . . . ?
C15 C14 C22 S26 17.3(17) . . . . ?
C14 C22 C23 C24 -172.3(14) . . . . ?
S26 C22 C23 C24 1.8(16) . . . . ?
C22 C23 C24 C25 -1.3(17) . . . . ?
C23 C24 C25 S26 0.1(16) . . . . ?
C24 C25 S26 C22 0.7(14) . . . . ?
C23 C22 S26 C25 -1.4(13) . . . . ?
C14 C22 S26 C25 173.3(14) . . . . ?
C23' C22' S26' C24' 3.1(13) . . . . ?
C22' S26' C24' C25' -1.8(13) . . . . ?
S26' C24' C25' C23' 0.1(18) . . . . ?
S26' C22' C23' C25' -3.5(17) . . . . ?
C24' C25' C23' C22' 2.1(19) . . . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_MP_03_157_0m
_database_code_depnum_ccdc_archive 'CCDC 1884947'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR-National Chemical Laboratory
India
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-05-16 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         'C15 H14 O2'
_chemical_formula_sum            'C15 H14 O2'
_chemical_formula_weight         226.26

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'
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                   18.466(2)
_cell_length_b                   9.1472(9)
_cell_length_c                   13.5472(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.909(4)
_cell_angle_gamma                90
_cell_volume                     2288.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2659
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      28.57

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            20750
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2486
_reflns_number_gt                1924
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_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)+(0.0278P)²+5.5957P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0114(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2486
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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
C1 C 0.40195(14) 0.1107(3) 0.57486(17) 0.0142(5) Uani 1 1 d . . . . .
C2 C 0.33782(14) 0.1506(3) 0.50996(18) 0.0173(6) Uani 1 1 d . . . . .
H2A H 0.3131 0.2364 0.5386 0.021 Uiso 1 1 calc R U . . .
H2B H 0.3031 0.0682 0.5091 0.021 Uiso 1 1 calc R U . . .
C3 C 0.35889(14) 0.1860(3) 0.40434(18) 0.0166(6) Uani 1 1 d . . . . .
H3A H 0.3159 0.2239 0.3680 0.020 Uiso 1 1 calc R U . . .
H3B H 0.3745 0.0950 0.3713 0.020 Uiso 1 1 calc R U . . .
C4 C 0.41982(13) 0.2986(3) 0.39935(18) 0.0158(6) Uani 1 1 d . . . . .
H4A H 0.4369 0.3062 0.3306 0.019 Uiso 1 1 calc R U . . .
H4B H 0.4014 0.3956 0.4194 0.019 Uiso 1 1 calc R U . . .
C5 C 0.48147(13) 0.2552(3) 0.46598(17) 0.0125(5) Uani 1 1 d . . . . .
C6 C 0.46616(13) 0.1621(3) 0.54848(17) 0.0137(5) Uani 1 1 d . . . . .
O7 O 0.52998(9) 0.13878(18) 0.60265(12) 0.0153(4) Uani 1 1 d . . . . .
C8 C 0.58489(14) 0.2132(3) 0.55521(17) 0.0139(5) Uani 1 1 d . . . . .
O9 O 0.64595(10) 0.2083(2) 0.58738(13) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.55301(13) 0.2887(3) 0.46889(17) 0.0124(5) Uani 1 1 d . . . . .
C11 C 0.59567(13) 0.3837(3) 0.40374(17) 0.0129(5) Uani 1 1 d . . . . .
C12 C 0.56197(13) 0.4976(3) 0.35160(17) 0.0137(5) Uani 1 1 d . . . . .
H12 H 0.5117 0.5151 0.3599 0.016 Uiso 1 1 calc R U . . .
C13 C 0.60064(14) 0.5851(3) 0.28826(18) 0.0164(6) Uani 1 1 d . . . . .
H13 H 0.5768 0.6617 0.2533 0.020 Uiso 1 1 calc R U . . .
C14 C 0.67414(14) 0.5617(3) 0.27527(18) 0.0176(6) Uani 1 1 d . . . . .
H14 H 0.7007 0.6210 0.2311 0.021 Uiso 1 1 calc R U . . .
C15 C 0.70815(14) 0.4504(3) 0.32784(19) 0.0185(6) Uani 1 1 d . . . . .
H15 H 0.7585 0.4343 0.3198 0.022 Uiso 1 1 calc R U . . .
C16 C 0.67001(14) 0.3625(3) 0.39165(18) 0.0166(6) Uani 1 1 d . . . . .
H16 H 0.6944 0.2874 0.4275 0.020 Uiso 1 1 calc R U . . .
C17 C 0.38964(15) 0.0269(3) 0.66799(18) 0.0190(6) Uani 1 1 d . . . . .
H17A H 0.4363 0.0056 0.7002 0.028 Uiso 1 1 calc R U . . .
H17B H 0.3647 -0.0650 0.6523 0.028 Uiso 1 1 calc R U . . .
H17C H 0.3598 0.0851 0.7124 0.028 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
C1 C6 1.330(4) . ?
C1 C17 1.497(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.495(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.356(3) . ?
C5 C6 1.437(3) . ?
C6 O7 1.395(3) . ?
O7 C8 1.387(3) . ?
C8 O9 1.203(3) . ?
C8 C10 1.473(3) . ?
C10 C11 1.475(3) . ?
C11 C16 1.399(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C17 123.8(2) . . ?
C6 C1 C2 116.9(2) . . ?
C17 C1 C2 119.1(2) . . ?
C1 C2 C3 112.9(2) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 112.6(2) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 110.4(2) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 108.4(2) . . ?
C10 C5 C4 133.6(2) . . ?
C6 C5 C4 118.0(2) . . ?
C1 C6 O7 123.6(2) . . ?
C1 C6 C5 127.3(2) . . ?
O7 C6 C5 109.0(2) . . ?
C8 O7 C6 107.39(18) . . ?
O9 C8 O7 120.1(2) . . ?
O9 C8 C10 131.7(2) . . ?
O7 C8 C10 108.2(2) . . ?
C5 C10 C8 107.1(2) . . ?
C5 C10 C11 130.2(2) . . ?
C8 C10 C11 122.7(2) . . ?
C16 C11 C12 118.3(2) . . ?
C16 C11 C10 121.5(2) . . ?
C12 C11 C10 120.2(2) . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C6 C1 C2 C3 24.8(3) . . . . ?
C17 C1 C2 C3 -159.9(2) . . . . ?
C1 C2 C3 C4 -51.2(3) . . . . ?
C2 C3 C4 C5 50.2(3) . . . . ?
C3 C4 C5 C10 157.8(3) . . . . ?
C3 C4 C5 C6 -24.7(3) . . . . ?
C17 C1 C6 O7 2.6(4) . . . . ?
C2 C1 C6 O7 177.8(2) . . . . ?
C17 C1 C6 C5 -173.4(2) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C10 C5 C6 C1 176.5(2) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C10 C5 C6 O7 0.0(3) . . . . ?
C4 C5 C6 O7 -178.1(2) . . . . ?
C1 C6 O7 C8 -177.6(2) . . . . ?
C5 C6 O7 C8 -0.9(2) . . . . ?
C6 O7 C8 O9 -179.1(2) . . . . ?
C6 O7 C8 C10 1.3(2) . . . . ?
C6 C5 C10 C8 0.8(3) . . . . ?
C4 C5 C10 C8 178.4(2) . . . . ?
C6 C5 C10 C11 -177.8(2) . . . . ?
C4 C5 C10 C11 -0.2(5) . . . . ?
O9 C8 C10 C5 179.1(3) . . . . ?
O7 C8 C10 C5 -1.4(3) . . . . ?
O9 C8 C10 C11 -2.1(4) . . . . ?
O7 C8 C10 C11 177.4(2) . . . . ?
C5 C10 C11 C16 -154.0(3) . . . . ?
C8 C10 C11 C16 27.6(3) . . . . ?
C5 C10 C11 C12 25.6(4) . . . . ?
C8 C10 C11 C12 -152.9(2) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C10 C11 C12 C13 -178.2(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C12 C11 C16 C15 -1.5(3) . . . . ?
C10 C11 C16 C15 178.0(2) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_03_166
_database_code_depnum_ccdc_archive 'CCDC 1884948'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR-National Chemical Laboratory
India
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-05-16 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         'C16 H15 N O2'
_chemical_formula_sum            'C16 H15 N O2'
_chemical_formula_weight         253.29

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                   7.3474(4)
_cell_length_b                   13.1574(8)
_cell_length_c                   14.7373(9)
_cell_angle_alpha                65.265(2)
_cell_angle_beta                 78.643(2)
_cell_angle_gamma                79.941(2)
_cell_volume                     1261.82(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9267
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      32.58

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            60918
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.843
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7348
_reflns_number_gt                6521
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_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)+(0.0525P)²+0.6163P] 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         7348
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.48248(16) 0.40251(9) 0.66535(9) 0.0188(2) Uani 1 1 d . . . . .
H1A H 0.5418 0.4291 0.5974 0.023 Uiso 1 1 calc R U . . .
C2A C 0.44854(14) 0.47428(9) 0.71087(8) 0.01490(19) Uani 1 1 d . . . . .
C3A C 0.47628(14) 0.59254(9) 0.67234(8) 0.01392(19) Uani 1 1 d . . . . .
C4A C 0.41083(14) 0.62932(8) 0.74757(8) 0.01331(18) Uani 1 1 d . . . . .
C5A C 0.34226(15) 0.53213(9) 0.83726(8) 0.01528(19) Uani 1 1 d . . . . .
O6A O 0.36802(11) 0.43986(6) 0.81179(6) 0.01684(16) Uani 1 1 d . . . . .
O7A O 0.27321(12) 0.52289(7) 0.92111(6) 0.02025(17) Uani 1 1 d . . . . .
C8A C 0.55951(15) 0.65803(9) 0.56677(8) 0.0170(2) Uani 1 1 d . . . . .
H8A H 0.4602 0.6923 0.5241 0.025 Uiso 1 1 calc R U . . .
H8B H 0.6473 0.6076 0.5413 0.025 Uiso 1 1 calc R U . . .
H8C H 0.6257 0.7172 0.5656 0.025 Uiso 1 1 calc R U . . .
C9A C 0.39671(14) 0.74228(8) 0.74415(8) 0.01310(18) Uani 1 1 d . . . . .
C10A C 0.41227(14) 0.77741(9) 0.82252(8) 0.01303(18) Uani 1 1 d . . . . .
C11A C 0.45209(14) 0.72143(9) 0.92216(8) 0.01487(19) Uani 1 1 d . . . . .
H11A H 0.4734 0.6417 0.9518 0.018 Uiso 1 1 calc R U . . .
C12A C 0.45968(15) 0.78436(10) 0.97633(8) 0.0174(2) Uani 1 1 d . . . . .
H12A H 0.4868 0.7469 1.0437 0.021 Uiso 1 1 calc R U . . .
C13A C 0.42818(16) 0.90257(10) 0.93393(9) 0.0189(2) Uani 1 1 d . . . . .
H13A H 0.4321 0.9434 0.9735 0.023 Uiso 1 1 calc R U . . .
C14A C 0.39146(15) 0.96039(9) 0.83524(8) 0.0170(2) Uani 1 1 d . . . . .
H14A H 0.3716 1.0402 0.8059 0.020 Uiso 1 1 calc R U . . .
C15A C 0.38485(14) 0.89638(9) 0.78088(8) 0.01360(18) Uani 1 1 d . . . . .
N16A N 0.35351(13) 0.93210(7) 0.68258(7) 0.01454(17) Uani 1 1 d . . . . .
C17A C 0.36227(14) 0.84003(9) 0.66080(8) 0.01456(19) Uani 1 1 d . . . . .
H17A H 0.3469 0.8427 0.5973 0.017 Uiso 1 1 calc R U . . .
C18A C 0.32498(16) 1.04857(9) 0.61260(9) 0.0191(2) Uani 1 1 d . . . . .
H18A H 0.3037 1.0514 0.5479 0.029 Uiso 1 1 calc R U . . .
H18B H 0.4358 1.0862 0.6023 0.029 Uiso 1 1 calc R U . . .
H18C H 0.2162 1.0867 0.6403 0.029 Uiso 1 1 calc R U . . .
C19A C 0.43457(19) 0.28368(10) 0.71281(10) 0.0252(2) Uani 1 1 d . . . . .
H19A H 0.3924 0.2630 0.7851 0.038 Uiso 1 1 calc R U . . .
H19B H 0.5451 0.2334 0.7035 0.038 Uiso 1 1 calc R U . . .
H19C H 0.3348 0.2768 0.6809 0.038 Uiso 1 1 calc R U . . .
C1B C 0.91185(16) 1.04305(10) 0.85880(9) 0.0184(2) Uani 1 1 d . . . . .
H1B H 0.9410 1.0019 0.9255 0.022 Uiso 1 1 calc R U . . .
C2B C 0.88463(14) 0.98343(9) 0.80917(8) 0.01467(19) Uani 1 1 d . . . . .
C3B C 0.91017(14) 0.86280(9) 0.83698(8) 0.01320(18) Uani 1 1 d . . . . .
C4B C 0.88256(14) 0.84306(8) 0.75747(7) 0.01256(18) Uani 1 1 d . . . . .
C5B C 0.82888(14) 0.95312(8) 0.67837(8) 0.01343(18) Uani 1 1 d . . . . .
O6B O 0.83455(11) 1.03624(6) 0.71229(6) 0.01572(15) Uani 1 1 d . . . . .
O7B O 0.78412(11) 0.97832(7) 0.59686(6) 0.01759(16) Uani 1 1 d . . . . .
C8B C 0.96446(15) 0.78010(9) 0.93597(8) 0.0171(2) Uani 1 1 d . . . . .
H8D H 0.8521 0.7600 0.9854 0.026 Uiso 1 1 calc R U . . .
H8E H 1.0451 0.8135 0.9593 0.026 Uiso 1 1 calc R U . . .
H8F H 1.0319 0.7124 0.9283 0.026 Uiso 1 1 calc R U . . .
C9B C 0.89891(14) 0.73672(8) 0.74736(7) 0.01227(18) Uani 1 1 d . . . . .
C10B C 0.96082(14) 0.71260(8) 0.65847(7) 0.01195(18) Uani 1 1 d . . . . .
C11B C 1.02270(14) 0.77622(9) 0.55688(8) 0.01398(19) Uani 1 1 d . . . . .
H11B H 1.0250 0.8552 0.5331 0.017 Uiso 1 1 calc R U . . .
C12B C 1.08053(15) 0.72176(9) 0.49168(8) 0.0164(2) Uani 1 1 d . . . . .
H12B H 1.1225 0.7645 0.4227 0.020 Uiso 1 1 calc R U . . .
C13B C 1.07855(15) 0.60501(9) 0.52515(8) 0.0169(2) Uani 1 1 d . . . . .
H13B H 1.1187 0.5703 0.4785 0.020 Uiso 1 1 calc R U . . .
C14B C 1.01885(15) 0.53968(9) 0.62520(8) 0.01584(19) Uani 1 1 d . . . . .
H14B H 1.0175 0.4607 0.6484 0.019 Uiso 1 1 calc R U . . .
C15B C 0.96085(14) 0.59480(8) 0.69028(8) 0.01287(18) Uani 1 1 d . . . . .
N16B N 0.90132(13) 0.55009(7) 0.79250(7) 0.01391(17) Uani 1 1 d . . . . .
C17B C 0.86525(14) 0.63478(8) 0.82622(8) 0.01363(18) Uani 1 1 d . . . . .
H17B H 0.8230 0.6250 0.8943 0.016 Uiso 1 1 calc R U . . .
C18B C 0.87391(17) 0.43302(9) 0.85309(9) 0.0191(2) Uani 1 1 d . . . . .
H18D H 0.8295 0.4228 0.9233 0.029 Uiso 1 1 calc R U . . .
H18E H 0.9924 0.3862 0.8498 0.029 Uiso 1 1 calc R U . . .
H18F H 0.7812 0.4108 0.8272 0.029 Uiso 1 1 calc R U . . .
C19B C 0.90072(19) 1.16822(10) 0.81934(10) 0.0242(2) Uani 1 1 d . . . . .
H19D H 0.8687 1.2011 0.7506 0.036 Uiso 1 1 calc R U . . .
H19E H 1.0216 1.1905 0.8187 0.036 Uiso 1 1 calc R U . . .
H19F H 0.8045 1.1952 0.8628 0.036 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
C1A C2A 1.3365(15) . ?
C1A C19A 1.4959(16) . ?
C1A H1A 0.9500 . ?
C2A O6A 1.3966(13) . ?
C2A C3A 1.4529(14) . ?
C3A C4A 1.3609(14) . ?
C3A C8A 1.4914(15) . ?
C4A C9A 1.4519(14) . ?
C4A C5A 1.4780(14) . ?
C5A O7A 1.2034(13) . ?
C5A O6A 1.3870(13) . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A C17A 1.3834(14) . ?
C9A C10A 1.4414(14) . ?
C10A C11A 1.4048(14) . ?
C10A C15A 1.4149(14) . ?
C11A C12A 1.3829(15) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.4075(16) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3871(16) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3955(14) . ?
C14A H14A 0.9500 . ?
C15A N16A 1.3771(13) . ?
N16A C17A 1.3656(13) . ?
N16A C18A 1.4512(13) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C1B C2B 1.3352(15) . ?
C1B C19B 1.4925(16) . ?
C1B H1B 0.9500 . ?
C2B O6B 1.3944(13) . ?
C2B C3B 1.4506(14) . ?
C3B C4B 1.3596(14) . ?
C3B C8B 1.4902(14) . ?
C4B C9B 1.4503(14) . ?
C4B C5B 1.4765(14) . ?
C5B O7B 1.2022(13) . ?
C5B O6B 1.3890(12) . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B C17B 1.3817(13) . ?
C9B C10B 1.4445(14) . ?
C10B C11B 1.4018(14) . ?
C10B C15B 1.4191(14) . ?
C11B C12B 1.3879(15) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.4050(15) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3862(15) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3931(14) . ?
C14B H14B 0.9500 . ?
C15B N16B 1.3767(13) . ?
N16B C17B 1.3665(13) . ?
N16B C18B 1.4481(13) . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C19A 125.21(11) . . ?
C2A C1A H1A 117.4 . . ?
C19A C1A H1A 117.4 . . ?
C1A C2A O6A 120.57(10) . . ?
C1A C2A C3A 130.87(10) . . ?
O6A C2A C3A 108.54(9) . . ?
C4A C3A C2A 108.18(9) . . ?
C4A C3A C8A 128.27(10) . . ?
C2A C3A C8A 123.55(9) . . ?
C3A C4A C9A 128.91(10) . . ?
C3A C4A C5A 107.15(9) . . ?
C9A C4A C5A 123.85(9) . . ?
O7A C5A O6A 119.97(10) . . ?
O7A C5A C4A 131.80(10) . . ?
O6A C5A C4A 108.23(9) . . ?
C5A O6A C2A 107.89(8) . . ?
C3A C8A H8A 109.5 . . ?
C3A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C3A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C17A C9A C10A 105.99(9) . . ?
C17A C9A C4A 124.83(9) . . ?
C10A C9A C4A 129.18(9) . . ?
C11A C10A C15A 118.54(9) . . ?
C11A C10A C9A 134.75(10) . . ?
C15A C10A C9A 106.66(9) . . ?
C12A C11A C10A 118.89(10) . . ?
C12A C11A H11A 120.6 . . ?
C10A C11A H11A 120.6 . . ?
C11A C12A C13A 121.52(10) . . ?
C11A C12A H12A 119.2 . . ?
C13A C12A H12A 119.2 . . ?
C14A C13A C12A 120.96(10) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 117.20(10) . . ?
C13A C14A H14A 121.4 . . ?
C15A C14A H14A 121.4 . . ?
N16A C15A C14A 128.98(10) . . ?
N16A C15A C10A 108.16(9) . . ?
C14A C15A C10A 122.86(10) . . ?
C17A N16A C15A 108.68(9) . . ?
C17A N16A C18A 125.83(9) . . ?
C15A N16A C18A 125.43(9) . . ?
N16A C17A C9A 110.50(9) . . ?
N16A C17A H17A 124.8 . . ?
C9A C17A H17A 124.8 . . ?
N16A C18A H18A 109.5 . . ?
N16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
N16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C1A C19A H19A 109.5 . . ?
C1A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C1A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C2B C1B C19B 126.13(11) . . ?
C2B C1B H1B 116.9 . . ?
C19B C1B H1B 116.9 . . ?
C1B C2B O6B 121.19(10) . . ?
C1B C2B C3B 130.02(10) . . ?
O6B C2B C3B 108.67(8) . . ?
C4B C3B C2B 108.19(9) . . ?
C4B C3B C8B 128.55(10) . . ?
C2B C3B C8B 123.22(9) . . ?
C3B C4B C9B 128.90(9) . . ?
C3B C4B C5B 107.11(9) . . ?
C9B C4B C5B 123.98(9) . . ?
O7B C5B O6B 119.98(9) . . ?
O7B C5B C4B 131.81(10) . . ?
O6B C5B C4B 108.21(8) . . ?
C5B O6B C2B 107.75(8) . . ?
C3B C8B H8D 109.5 . . ?
C3B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C3B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C17B C9B C10B 106.10(9) . . ?
C17B C9B C4B 124.81(9) . . ?
C10B C9B C4B 129.00(9) . . ?
C11B C10B C15B 118.37(9) . . ?
C11B C10B C9B 135.02(9) . . ?
C15B C10B C9B 106.55(9) . . ?
C12B C11B C10B 118.83(10) . . ?
C12B C11B H11B 120.6 . . ?
C10B C11B H11B 120.6 . . ?
C11B C12B C13B 121.62(10) . . ?
C11B C12B H12B 119.2 . . ?
C13B C12B H12B 119.2 . . ?
C14B C13B C12B 120.96(10) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C15B 117.18(10) . . ?
C13B C14B H14B 121.4 . . ?
C15B C14B H14B 121.4 . . ?
N16B C15B C14B 128.93(9) . . ?
N16B C15B C10B 108.00(9) . . ?
C14B C15B C10B 123.05(9) . . ?
C17B N16B C15B 108.91(8) . . ?
C17B N16B C18B 125.79(9) . . ?
C15B N16B C18B 125.24(9) . . ?
N16B C17B C9B 110.44(9) . . ?
N16B C17B H17B 124.8 . . ?
C9B C17B H17B 124.8 . . ?
N16B C18B H18D 109.5 . . ?
N16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
N16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C1B C19B H19D 109.5 . . ?
C1B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C1B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 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
C19A C1A C2A O6A 2.35(17) . . . . ?
C19A C1A C2A C3A -175.53(11) . . . . ?
C1A C2A C3A C4A 176.95(11) . . . . ?
O6A C2A C3A C4A -1.13(11) . . . . ?
C1A C2A C3A C8A -1.87(18) . . . . ?
O6A C2A C3A C8A -179.95(9) . . . . ?
C2A C3A C4A C9A -175.69(10) . . . . ?
C8A C3A C4A C9A 3.07(18) . . . . ?
C2A C3A C4A C5A 0.99(11) . . . . ?
C8A C3A C4A C5A 179.74(10) . . . . ?
C3A C4A C5A O7A 179.77(12) . . . . ?
C9A C4A C5A O7A -3.35(19) . . . . ?
C3A C4A C5A O6A -0.53(11) . . . . ?
C9A C4A C5A O6A 176.35(9) . . . . ?
O7A C5A O6A C2A 179.57(10) . . . . ?
C4A C5A O6A C2A -0.17(11) . . . . ?
C1A C2A O6A C5A -177.54(10) . . . . ?
C3A C2A O6A C5A 0.77(11) . . . . ?
C3A C4A C9A C17A 32.54(17) . . . . ?
C5A C4A C9A C17A -143.64(11) . . . . ?
C3A C4A C9A C10A -148.17(11) . . . . ?
C5A C4A C9A C10A 35.65(16) . . . . ?
C17A C9A C10A C11A -177.31(11) . . . . ?
C4A C9A C10A C11A 3.30(19) . . . . ?
C17A C9A C10A C15A 0.27(11) . . . . ?
C4A C9A C10A C15A -179.12(10) . . . . ?
C15A C10A C11A C12A 1.15(15) . . . . ?
C9A C10A C11A C12A 178.51(11) . . . . ?
C10A C11A C12A C13A 0.12(16) . . . . ?
C11A C12A C13A C14A -1.14(17) . . . . ?
C12A C13A C14A C15A 0.81(16) . . . . ?
C13A C14A C15A N16A -179.21(10) . . . . ?
C13A C14A C15A C10A 0.51(16) . . . . ?
C11A C10A C15A N16A 178.27(9) . . . . ?
C9A C10A C15A N16A 0.22(11) . . . . ?
C11A C10A C15A C14A -1.50(15) . . . . ?
C9A C10A C15A C14A -179.55(10) . . . . ?
C14A C15A N16A C17A 179.11(11) . . . . ?
C10A C15A N16A C17A -0.64(11) . . . . ?
C14A C15A N16A C18A 1.83(18) . . . . ?
C10A C15A N16A C18A -177.92(10) . . . . ?
C15A N16A C17A C9A 0.84(12) . . . . ?
C18A N16A C17A C9A 178.10(10) . . . . ?
C10A C9A C17A N16A -0.68(12) . . . . ?
C4A C9A C17A N16A 178.75(9) . . . . ?
C19B C1B C2B O6B -2.34(18) . . . . ?
C19B C1B C2B C3B 173.17(11) . . . . ?
C1B C2B C3B C4B -173.91(11) . . . . ?
O6B C2B C3B C4B 2.03(12) . . . . ?
C1B C2B C3B C8B 4.03(18) . . . . ?
O6B C2B C3B C8B 179.97(9) . . . . ?
C2B C3B C4B C9B 177.60(10) . . . . ?
C8B C3B C4B C9B -0.20(18) . . . . ?
C2B C3B C4B C5B -2.79(11) . . . . ?
C8B C3B C4B C5B 179.41(10) . . . . ?
C3B C4B C5B O7B -176.85(11) . . . . ?
C9B C4B C5B O7B 2.78(18) . . . . ?
C3B C4B C5B O6B 2.65(11) . . . . ?
C9B C4B C5B O6B -177.72(9) . . . . ?
O7B C5B O6B C2B 178.20(10) . . . . ?
C4B C5B O6B C2B -1.37(11) . . . . ?
C1B C2B O6B C5B 176.05(10) . . . . ?
C3B C2B O6B C5B -0.32(11) . . . . ?
C3B C4B C9B C17B 30.30(17) . . . . ?
C5B C4B C9B C17B -149.25(10) . . . . ?
C3B C4B C9B C10B -146.03(11) . . . . ?
C5B C4B C9B C10B 34.42(16) . . . . ?
C17B C9B C10B C11B -177.14(11) . . . . ?
C4B C9B C10B C11B -0.27(19) . . . . ?
C17B C9B C10B C15B -0.12(11) . . . . ?
C4B C9B C10B C15B 176.74(10) . . . . ?
C15B C10B C11B C12B 0.27(14) . . . . ?
C9B C10B C11B C12B 177.02(11) . . . . ?
C10B C11B C12B C13B -0.07(16) . . . . ?
C11B C12B C13B C14B -0.18(17) . . . . ?
C12B C13B C14B C15B 0.22(16) . . . . ?
C13B C14B C15B N16B -177.78(10) . . . . ?
C13B C14B C15B C10B -0.01(15) . . . . ?
C11B C10B C15B N16B 177.94(9) . . . . ?
C9B C10B C15B N16B 0.34(11) . . . . ?
C11B C10B C15B C14B -0.24(15) . . . . ?
C9B C10B C15B C14B -177.84(9) . . . . ?
C14B C15B N16B C17B 177.61(10) . . . . ?
C10B C15B N16B C17B -0.43(11) . . . . ?
C14B C15B N16B C18B -4.87(17) . . . . ?
C10B C15B N16B C18B 177.10(9) . . . . ?
C15B N16B C17B C9B 0.36(12) . . . . ?
C18B N16B C17B C9B -177.15(10) . . . . ?
C10B C9B C17B N16B -0.14(12) . . . . ?
C4B C9B C17B N16B -177.17(9) . . . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.049

